 from jorgenson         UNITED ATOM FORCE FIELD FOR DNA AND PROTEINS
BR 79.90
C  12.01
CA 12.01                  M.P-G. originally CA was 13.02, changed to 12.01 (sp2 u.a. C with one substituent), 15.03.'96
CB 12.01
CC 12.01                  ?
CD 13.02                  ?
CE 13.02
CF 13.02
CH 13.02
CJ 13.02                    M.P.-G. origin. CJ was 12.01, changed to 13.02 (sp2 u.a. C with 1 hydrogen, Quin. ring), 6.03.'96
CO 13.02                     M.P.-G. own definition (sp2 carbon with one hydrogen like in POPC) March, '95
CZ 13.02                    OPLS (JTR, 12/11/85)
C2 14.03
CQ 14.03                    OPLS (JTR 12-11-85)
C3 15.03
CV 15.03                  OPLS (JTR 12-11-85)
CW 15.03                  OPLS (JTR 12-11-85)
C* 12.01
CT 12.01
CY 12.01
CX 12.01
CK 12.01
CI 12.01
CM 12.01
CN 12.01
CG 12.01
CP 12.01
C4 12.01                  OPLS (JTR 09-29-86), central in arg
CL 35.45
F  19.00
H  3.016
HC 3.016
HO 3.016
HT 3.016
H4 3.016
HS 3.016
HW 3.016
H2 3.016
H3 3.016
HI 3.016                  Added MPG, 10.06.'97
I  126.9
IM 35.45                  ASSUMED TO BE CL-
IP 131.0                  ASSUMED TO BE NA+(H2O)6
M1 999.                     UNDEFINED
M2 999.                     UNDEFINED
N  14.01
NF 14.01                   Added as N10 in FARM, M.P.-G., 23.III '97
NA 14.01
NB 14.01
NC 14.01
NT 14.01
N2 14.01
N3 14.01
N* 14.01
NP 14.01
NO 14.01
NN 14.01
NK 22.99
O  16.00
OT 16.00
O4 16.00
OW 16.
W  16.
OH 16.00
OM 16.00
OS 16.00
O2 16.00
P  30.97
S  32.06
SH 32.06
SF 32.06
FE 55.85
S* 32.06
CU 63.55
LP 12.00                                               WHY?
M4 12.00                                               WHY?
ZN 65.38
        
NOT USED      
CB-C3 300.        1.51        HEME
CB-CV 300.        1.51        HEME      OPLS (JTR 12-11-85)
CB-CW 300.        1.51        HEME      OPLS (JTR 12-11-85)
FE-W   70.        2.01        HEME
CC-NO 180.        1.38        HEME
CC-NP 180.        1.38        HEME
FE-NO  70.        2.00        HEME
FE-NP  70.        2.00        HEME
NB-FE  70.        2.05        HEME
CB-C2 450.        1.51        HEME
CB-CT 450.        1.51        M.P.G. 07.10.1995, by analogy with CB-C2 and CB-C3, for cholesterol
CB-CQ 450.        1.51        HEME      OPLS (JTR 12-11-85)
CB-CC 460.        1.44        HEME
CC-CD 250.        1.40        HEME
CB-CY 450.        1.51        HEME
CY-CX 450.        1.35        HEME
LP-S  600.       0.679
LP-SH 600.       0.679
C -CB 447.       1.419        GUA
C -CD 469.       1.40         TYR
C -CH 317.       1.522        AA
C -CZ 317.       1.522        AA, OPLS  (JTR 12/11/85)
C -CJ 410.       1.444        URA
C -CM 410.       1.444        THY
C -CT 317.       1.522
C -C2 317.       1.522        GLY,ASP,GLU
C -CQ 317.       1.522        GLY,ASP,GLU  OPLS (JTR 12-11-85)
C -C3 317.       1.522        END
C -CV 317.       1.522        END   OPLS (JTR 12-11-85)
C -CW 317.       1.522        END   OPLS (JTR 12-11-85)
C -N  490.       1.335        AA
C -N2 490.       1.335        AA  (like in ASN, JACS '84; MPG, 17.06.'97) 
C -NA 418.       1.388        URAGUA
C4-N2 481.       1.340        ARG  OPLS (JTR 09-22-86)
C -NC 457.       1.358        CYT
C -N* 424.       1.383        CYT,URA
C -O  570.       1.229        URAGUA,CYT,AA
C -OS 363.       1.338                          M.P.-G. 09/08/1991
C -C  540.       1.332                          M.P.-G. 11/06/1993
CB-CJ 536.       1.350        M.P.-G. 07/10/1995 aver.of C=C, CB=CB, CJ=CJ, for cholesterol
CJ-C2 450.       1.510        M.P.-G. 07.10.1995, by analogy with CB-C2, for cholesterol
CO-CO 540.       1.340              M.P.-G. own definition (sp2carbon with 1 hydrogen like in POPC) March, '95
C -CO 540.       1.340              M.P.-G. own definition (two sp2 carbons with 1 hydrogen like in Quinone) March, '98
CO-C2 317.       1.530              M.P.-G. own definition (sp2carbon with 1 hydrogen like in POPC) March, '95
C -OH 450.       1.364        TYR
CA-OH 450.       1.364        TYR OPLS (JTR 10-25-86)
C -O2 656.       1.25         GLU,ASP
CA-CB 469.       1.404        ADE
CA-CD 469.       1.40         PHE,TYR
CA-CA 469.       1.40         M.P-G., by analogy to CD-CA and CD-CD, 15.03.'95
C -CA 469.       1.40         M.P-G., by analogy to C -CD and CA-CD, 15.03.'96
CA-CJ 427.       1.433        CYT
CA-C2 317.       1.51         PHE,TYR
CA-C3 317.       1.51         M.P-G. by analogy to CA-C2, 15.03. '95
CA-CQ 317.       1.51         PHE,TYR  OPLS (JTR 12-11-85)
CA-NA 427.       1.381        GUA
CA-NC 483.       1.339        ADE,GUA,CYT
CA-N2 481.       1.340        ARG
CB-CB 520.       1.370        ADE,GUA
CB-CD 469.       1.40         TRP
CB-CN 447.       1.419        TRP
CB-C* 388.       1.459        TRP
CB-NB 414.       1.391        ADE,GUA,HIS
CB-NC 461.       1.354        ADE,GUA
CB-N* 436.       1.374        ADE,GUA
CC-CF 512.       1.375        HIS
CC-CG 518.       1.371        HIS
CC-C2 317.       1.504        HIS
CC-CQ 317.       1.504        HIS   OPLS (JTR 12-11-85)
CC-NA 422.       1.385        HIS
CC-NB 410.       1.394        ADE,GUA,HIS
CD-CD 469.       1.40         TRP,TYR,PHE
CD-CN 469.       1.40         TRP
CE-NB 529.       1.304        ADE,GUA
C -NF 529.       1.304        by analogu with CE-NB; M.P.-G., 23.III '97 (for FARM)
CE-N* 440.       1.371        ADE,GUA
CF-NB 410.       1.394        ADE,GUA,HIS
CG-NA 427.       1.381        TRP,HIS
CG-C* 546.       1.352        TRP
CN-NA 428.       1.38         TRP
CH-CH 260.       1.526        SUG(as in CH-C2),ILE
CH-CZ 260.       1.526        SUG(as in CH-C2),ILE  OPLS (JTR 12/11/85)
CZ-CZ 260.       1.526        SUG(as in CH-C2),ILE  OPLS (JTR 12/11/85)
CH-C2 260.       1.526        AA,SUG
CH-CQ 260.       1.526        AA,SUG  OPLS (JTR 12-11-85)
CZ-C2 260.       1.526        AA,SUG   OPLS (JTR 12/11/85)
CZ-CQ 260.       1.526        AA,SUG   OPLS (JTR 12/11/85)
CH-C3 260.       1.526        ALA
CH-CV 260.       1.526        ALA   OPLS (JTR 12-11-85)
CH-CW 260.       1.526        ALA  OPLS (JTR 12-11-85)
CZ-C3 260.       1.526        ALA   OPLS (JTR 12/11/85)
CZ-CV 260.       1.526        ALA   OPLS (JTR 12/11/85)
CZ-CW 260.       1.526        ALA   OPLS (JTR 12/11/85)
CH-N  337.       1.449        AA
CZ-N  337.       1.449        AA    OPLS (JTR 12/11/85)
CH-NT 367.       1.471        AA
CZ-NT 367.       1.471        AA      OPLS (JTR 12/11/85)
CH-N* 337.       1.475        ADE,GUA,CYT,URA
CZ-N* 337.       1.475        ADE,GUA,CYT,URA  OPLS (JTR 12/11/85)
CH-OH 386.       1.425        RSUG,THR
CZ-OH 386.       1.425        RSUG,THR   OPLS (JTR 12/11/85)
CH-OS 320.       1.425        SUG
CZ-OS 320.       1.425        SUG      OPLS (JTR 12/11/85)
CI-NC 502.       1.324        ADE
CJ-CJ 549.       1.350        URA,CYT
CJ-CM 560.       1.343        THY
CM-CM 549.       1.350        Like in Quinone, by analogy with CJ-CJ, M.P.-G., 6.03.'96
CJ-N* 448.       1.365        URA,CYT
CP-NA 477.       1.343        HIS
CP-NB 488.       1.335        HIS(MOD)
CT-CT 310.       1.526
CT-C3 290.       1.526        M.P.G. 07.10.1995, aver.of CT-CT and C2-C2, for cholesterol
CT-C2 290.       1.526        M.P.G. 07.10.1995, aver.of CT-CT and C2-C2, for cholesterol
CT-CH 290.       1.526        M.P.G. 07.10.1995, aver.of CT-CT and C2-C2, for cholesterol
CT-N  337.       1.449
CT-HC 331.       1.09
C2-C2 260.       1.526        AA(OL)
C2-CQ 260.       1.526        AA(OL) OPLS (JTR 12-11-85)
CQ-CQ 260.       1.526        AA(OL) OPLS (JTR 12-11-85)
C2-C3 260.       1.526        ILE(OL)
C2-CV 260.       1.526        ILE(OL)  OPLS (JTR 12-11-85)
C2-CW 260.       1.526        ILE(OL) OPLS (JTR 12-11-85)
CQ-C3 260.       1.526        ILE(OL)  OPLS (JTR 12-11-85)
CQ-CV 260.       1.526        ILE(OL)  OPLS (JTR 12-11-85)
CQ-CW 260.       1.526        ILE(OL)  OPLS (JTR 12-11-85)
C2-N2 337.       1.463        ARG(OL)
CQ-N2 337.       1.463        ARG(OL)  OPLS (JTR 12-11-85)
C3-N2 337.       1.463        ARG(OL)
CV-N2 337.       1.463        ARG(OL)  OPLS (JTR 12-11-85)
CW-N2 337.       1.463        ARG(OL)  OPLS (JTR 12-11-85)
C2-C* 317.       1.495        TRP(OL)
CQ-C* 317.       1.495        TRP(OL)  OPLS (JTR 12-11-85)
C2-N  337.       1.449        GLY(OL)
CQ-N  337.       1.449        GLY(OL)  OPLS (JTR 12-11-85)
C2-NT 367.       1.471        GLY
CQ-NT 367.       1.471        GLY   OPLS (JTR 12-11-85)
C3-N3 367.       1.471
CV-N3 367.       1.471        OPLS (JTR 12-11-85)
CW-N3 367.       1.471        OPLS (JTR 12-11-85)
C2-N3 367.       1.471        LYS(OL)
CQ-N3 367.       1.471        LYS(OL) OPLS (JTR 12-11-85)
CH-N3 367.       1.471        LYS(OL)
CZ-N3 367.       1.471        LYS(OL)    OPLS (JTR 12/11/85)
C2-OS 320.       1.425         SUG(OL)
CT-OS 320.       1.425         by analogy to C2-OS, M.P.-G., 23.III '97 (for FARM)
NF-OS 320.       1.425         by analogy to C2-OS, M.P.-G., 23.III '97 (for FARM)
CQ-OS 320.       1.425         SUG(OL)  OPLS (JTR 12-11-85)
C2-OH 386.       1.425         SUG(OL),SER
CQ-OH 386.       1.425         SUG(OL),SER  OPLS (JTR 12-11-85)
C3-OH 386.       1.425         SUG(OL),SER
CT-OH 386.       1.425         by analogy to C2-OH, M.P.-G., 27.III '97
CV-OH 386.       1.425         SUG(OL),SER OPLS (JTR 12-11-85)
CW-OH 386.       1.425         SUG(OL),SER OPLS (JTR 12-11-85)
C2-S  222.       1.81         CYX(OL)
CQ-S  222.       1.81         CYX(OL)   OPLS (JTR 12-11-85)
C2-SH 222.       1.81         CYS(OL)
CQ-SH 222.       1.81         CYS(OL)  OPLS (JTR 12-11-85)
C3-SH 222.       1.81         CYS(OL)
C3-S  222.       1.81         MET(OL)
C -S  235.       1.778        M.P.-G. for PAL in V2 molecule (from Gdansk) 03.02.1998 
C3-CM 317.       1.51        THY(use std C-C)
C2-CM 317.       1.51        M.P.-G., like in Quinone, by analogy with C3-CM, 6.03.'96
C3-N  337.       1.449        TEST!!!!
C3-N* 337.       1.475        9 methyl bases
C3-OS 320.       1.425          DMP
CV-SH 222.       1.81         CYS(OL)
CV-S  222.       1.81         MET(OL)
CV-CM 317.       1.51        THY(use std C-C)
CV-N  337.       1.449        TEST!!!!
CV-N* 337.       1.475        9 methyl bases
CV-OS 320.       1.425          DMP
CW-SH 222.       1.81         CYS(OL)
CW-S  222.       1.81         MET(OL)
CW-CM 317.       1.51        THY(use std C-C)
CW-N  337.       1.449        TEST!!!!
CW-N* 337.       1.475        9 methyl bases
CW-OS 320.       1.425          DMP
H -N  434.       1.01         AA
H -N2 434.       1.01         URA,GUA,HIS
H -NA 434.       1.01         URA,GUA,HIS
O -NN 576.       1.16                                       M.P.-G., from cff91, March '95 (for NO)
HO-OS 553.       0.96         SUG(OL)
HO-OH 553.       0.96         SUG(OL)
HW-OW 6000.      0.9572       TIP3P MODEL OPLS (JTR 12-11-85)
HW-HW 5530.      1.5136                                     M.P-G. SEP.'91
HT-HT 5530.      1.5136                                     M.P-G. SEP.'91
HT-OT 6000.      0.9572       TIP3P MODEL OPLS (JTR 12-11-85)
H4-O4 6000.      0.9572       TIP4P MODEL OPLS (JTR 12-11-85)
M4-O4 6000.      0.15         TIP4P MODEL OPLS (JTR 12-11-85)
H2-N  434.       1.01         AA
H2-N2 434.       1.01         ADE,GUA,CYT,GLN,ASN,ARG
H3-N2 434.       1.01         ADE,GUA,CYT,GLN,ASN,ARG
H2-NT 434.       1.01         AA(END)
H3-N3 434.       1.01         LYS(OL)
HS-SH 274.       1.336        CYS(OL)
OS-P  230.       1.61          SUG(OL)
O2-P  525.       1.48          SUG(OL)
OH-P  230.       1.61          SUG(OL)
S -S  166.       2.038        CYX(OL)  SCHERAGA

CP-NB-FE   130.        124.8       HEME
NB-FE-W     30.        180.0       HEME
NP-FE-W     30.         90.0       HEME
NO-FE-W     30.         90.0       HEME
CF-NB-FE   130.        124.8       HEME
NB-FE-NP    55.         90.0       HEME
NB-FE-NO    55.         90.0       HEME
FE-NP-CC    50.        127.3       HEME
FE-NO-CC    50.        127.3       HEME
NP-CC-CD    70.        125.5       HEME
NO-CC-CD    70.        125.5       HEME
NP-CC-CB    70.        110.3       HEME
NO-CC-CB    70.        110.3       HEME
NP-FE-NO    55.         90.0       HEME
NP-FE-NP     0.        180.0       HEME
NB-FE-NB     0.        180.0       HEME
NO-FE-NO     0.        180.0       HEME
CC-CB-C2    70.        126.5       HEME
CC-CB-CQ    70.        126.5       HEME    OPLS (JTR 12-11-85)
CC-CB-CB    80.        107.0       HEME
CC-NP-CC    50.        105.4       HEME
CC-NO-CC    50.        105.4       HEME
CC-CD-CC    70.        124.4       HEME
CB-C2-C2    46.5       112.0       HEME
CB-C2-CH    46.5       112.0       M.P.-G. 07.10.1995, by analogy to CB-C2-C2, for cholesterol
CB-CT-CH    46.5       112.0       M.P.-G. 07.10.1995, by analogy to CB-C2-C2, for cholesterol
CB-CT-C2    46.5       112.0       M.P.-G. 07.10.1995, by analogy to CB-C2-C2, for cholesterol
CB-CT-C3    46.5       112.0       M.P.-G. 07.10.1995, by analogy to CB-C2-C2, for cholesterol
CJ-C2-CH    46.5       112.0       M.P.-G. 07.10.1995, by analogy to CB-C2-C2, for cholesterol
CB-CQ-C2    46.5       112.0       HEME  OPLS (JTR 12-11-85)
CB-C2-CQ    46.5       112.0       HEME  OPLS (JTR 12-11-85)
CB-CQ-CQ    46.5       112.0       HEME  OPLS (JTR 12-11-85)
CB-CB-C3    70.        126.5       HEME
CB-CB-CV    70.        126.5       HEME  OPLS (JTR 12-11-85)
CB-CB-CW    70.        126.5       HEME  OPLS (JTR 12-11-85)
CB-CC-CD    70.        124.2       HEME
C3-CB-CC    70.        126.5       HEME
CV-CB-CC    70.        126.5       HEME  OPLS (JTR 12-11-85)
CW-CB-CC    70.        126.5       HEME  OPLS (JTR 12-11-85)
CB-CB-CY    70.        120.0       HEME
C2-CB-CB    70.        126.5       HEME
C2-CJ-CB    70.        126.5       M.P.-G. 07.10.1995, by analogy to C2-CB-CB, for cholesterol
C2-CB-CJ    70.        126.5       M.P.-G. 07.10.1995, by analogy to C2-CB-CB, for cholesterol
C3-CB-CJ    70.        126.5       M.P.-G. 07.10.1995, by analogy to C2-CB-CB, for cholesterol
C3-CJ-CB    70.        126.5       M.P.-G. 07.10.1995, by analogy to C2-CB-CB, for cholesterol
CT-CJ-CB    70.        126.5       M.P.-G. 07.10.1995, by analogy to C2-CB-CB, for cholesterol
CT-CB-CJ    70.        126.5       M.P.-G. 07.10.1995, by analogy to C2-CB-CB, for cholesterol
CT-CB-C2    80.        120.4       M.P.-G. 07.10.1995, by analogy to CT-C -O,  for cholesterol
CQ-CB-CB    70.        126.5       HEME  OPLS (JTR 12-11-85)
CB-CY-CX    50.        120.0       HEME
CY-CB-CC    70.        120.0    END OF HEME ANGLES
C2-N2-H3    35.        118.4    DOHE END GROUP FOR PROTEINS
CQ-N2-H3    35.        118.4    SAME, OPLS (JTR 12-11-85)
CA-N2-H3    35.        120.0    DOHE END GROUP FOR PROTEINS
C4-N2-H3    35.        120.0    ARG OPLS (JTR 09-22-86)
H3-N2-H3    35.        120.0    DOHE END GROUP FOR PROTEINS
C2-C -OH    50.        115.0    DOHE END GROUP FOR PROTEINS
CQ-C -OH    50.        115.0    SAME, OPLS (JTR 12-11-85)
O -C -OH    80.        126.0    DOHE END GROUP FOR PROTEINS
LP-S -S    150.         96.7
LP-S -C2   150.         96.7
LP-S -CQ   150.         96.7        OPLS (JTR 12-11-85)
LP-S -C3   150.         96.7
LP-S -CV   150.         96.7        OPLS (JTR 12-11-85)
LP-S -CW   150.         96.7        OPLS (JTR 12-11-85)
LP-SH-C2   150.         96.7
LP-SH-CQ   150.         96.7         OPLS (JTR 12-11-85)
LP-SH-C3   150.         96.7
LP-SH-CV   150.         96.7        OPLS (JTR 12-11-85)
LP-SH-CW   150.         96.7       OPLS (JTR 12-11-85)
LP-SH-HS   150.         96.7
LP-S -LP     0.        160.0
LP-SH-LP     0.        160.0
HS-SH-HS    35.         92.07
CH-C2-S     50.        114.7      CYX            SCHERAGA  JPC 79,1428
C2-C -S     50.        114.1      M.P.-G. for PAL in V2 molecule (from Gdansk - modified) 03.02.1998 
C -C2-S     50.        114.1      M.P.-G. for PAL in V2 molecule (from Gdansk - modified) 03.02.1998 
CH-CQ-S     50.        114.7      CYX SCH JPC79,1428  OPLS (JTR 12-11-85
CZ-C2-S     50.        114.7      CYX SCHERAGA JPC79,1428 OPLS(JTR12/11/
CZ-CQ-S     50.        114.7      CYX SCHERAGA JPC79,1428 OPLS(JTR12/11/
CH-C2-SH    50.0       108.6      CYS
CH-CQ-SH    50.0       108.6      CYS OPLS (JTR 12-11-85)
CZ-C2-SH    50.0       108.6      CYS    OPLS (JTR 12/11/85)
CZ-CQ-SH    50.0       108.6      CYS    OPLS (JTR 12/11/85)
C2-C2-S     50.        114.7      MET            SCHERAGA  JPC 79,1428
C2-CQ-S     50.        114.7      MET ABOVE, OPLS (JTR 12-11-85)
CQ-C2-S     50.        114.7      MET ABOVE, OPLS (JTR 12-11-85)
CQ-CQ-S     50.        114.7      MET ABOVE,OPLS (JTR 12-11-85)
C2-S -C3    62.         98.9       MET(OL)
C2-S -C     62.         98.9       M.P.-G. for PAL in V2 molecule (from Gdansk - modified) 03.02.1998 
C2-S -CV    62.         98.9       MET(OL)  OPLS (JTR 12-11-85)
C2-S -CW    62.         98.9       MET(OL)  OPLS (JTR 12-11-85)
CQ-S -C3    62.         98.9       MET(OL) OPLS (JTR 12-11-85)
CQ-S -CV    62.         98.9       MET(OL) OPLS (JTR 12-11-85)
CQ-S -CW    62.         98.9       MET(OL) OPLS (JTR 12-11-85)
C2-S -S     68.        103.7      CYX(OL)        SCHERAGA  JPC 79,1428
CQ-S -S     68.        103.7      CYX(OL) ABOVE, OPLS (JTR 12-11-85)
C3-S -S     68.        103.7      CYX(OL)        SCHERAGA  JPC 79,1428
CV-S -S     68.        103.7      CYX(OL) ABOVE, OPLS (JTR 12-11-85)
CW-S -S     68.        103.7      CYX(OL) ABOVE, OPLS (JTR 12-11-85)
C2-SH-HS    44.         96.0        CYS(OL)
CQ-SH-HS    44.         96.0        CYS(OL)  OPLS (JTR 12-11-85)
C3-SH-HS    44.         96.0        CYS(OL)
CV-SH-HS    44.         96.0        CYS(OL) OPLS (JTR 12-11-85)
CW-SH-HS    44.         96.0        CYS(OL) OPLS (JTR 12-11-85)
CB-C -O     80.        128.8    GUA
CB-C -NA    70.        111.3    GUA
CD-C -OH    70.        120.     TYR(OL)        GELIN
CD-CA-OH    70.        120.     TYR(OL)   OPLS (JTR 10-25-86)
CJ-C -OH    70.        120.     TYR(OL)        (In analogy to CD-C -OH, for Quinones), March '98.
CM-C -OH    70.        120.     M.P-G., by analogy to CD-C -OH, for Quinones, March '98
CA-C -OH    70.        120.     M.P-G., by analogy to CD-C -OH, 15.03.'96
CD-C -CD    85.        120.     TYR(OL)         GELIN
CD-C -CA    85.        120.     M.P-G., by analogy to CD-C -CD, 15.03.'96
CA-C -CA    85.        120.     M.P-G., by analogy to CD-C -CD, 15.03.'96
CH-C -O     80.        120.4    AA(OL)
CZ-C -O     80.        120.4    AA(OL)    OPLS (JTR 12/11/85)
CH-C -OH    70.        115.     ACID(OL)        SCH JPC 79,2379
CZ-C -OH    70.        115.     ACID(OL) SCH JPC 79,2379 OPLS(JTR 12/11/
CH-C -O2    65.        117.     AA(OL)          SCH JPC 79,2379
CZ-C -O2    65.        117.     AA(OL)SCH JPC 79,2379 OPLS (JTR 12/11/85
CH-C -N     70.        116.6    AA(OL)
CH-C -N2    70.        116.6    AA(OL)   ! by analogy to CH-C -N , KM Feb 10 '99
CZ-C -N     70.        116.6    AA(OL)   OPLS (JTR 12/11/85)
CJ-C -O     80.        125.3    URA
CJ-C -NA    70.        114.1    URA
CM-C -O     80.        125.3    THY
CM-C -NA    70.        114.1    THY
CT-C -N     70.        116.6
CT-C -O     76.        123.5                    M.P.-G. MM3, 2-17-'92
C2-C -N     70.        116.6    GLY             GELIN
CQ-C -N     70.        116.6    GLY GELIN, OPLS (JTR 12-11-85)
CQ-C -N2    70.        116.6    AA (like in GLY, OPLS MPG 17.06.'97)
C2-C -O     80.        120.4    ASN(OL)         GELIN
CQ-C -O     80.        120.4    ASN(OL) GELIN, OPLS (JTR 12-11-85)
C2-C -O2    70.        117.    GLU(OL)          SCH JPC 79,2379
C2-C -OS    50.        115.0                                   S.Y.;M.P-G.'91
C2-C -C     36.        120.0                                   M.P.-G., from cff91, March '95
CQ-C -O2    70.        117.    GLU(OL) SCH JPC79,2379/ OPLS (JTR 12-11-8
C3-C -O2    70.        117.    GLU(OL)          SCH JPC 79,2379
C3-C -OS    50.        115.0                             by analogy;M.P-G.'92
C3-C -O     80.        120.4     ACET(OL)
C3-C -N     70.        116.6     ACET(OL)        BENEDETTI
CV-C -O2    70.        117.    GLU(OL)SCHJPC79,2379 OPLS (JTR 12-11-85)
CV-C -O     80.        120.4     ACET(OL) OPLS (JTR 12-11-85)
CV-C -N     70.        116.6     ACET(OL) BENEDETTI OPLS (JTR 12/11/85)
CW-C -O2    70.        117.    GLU(OL)SCHJPC79,2379 OPLS (JTR 12-11-85)
CW-C -O     80.        120.4     ACET(OL) OPLS (JTR 12-11-85)
CW-C -N     70.        116.6     ACET(OL) BENEDETTI OPLS (JTR 12/11/85)
N -C -O     80.        122.9    AA(OL)
N2-C -O     80.        122.9    AA (like in ASN, GLN, MPG 17.06.'97)
N*-C -O     80.        120.9    URA,CYT
NA-C -O     80.        120.6    URA(2),GUA
NA-C -N*    70.        115.4    URA
NC-C -O     80.        122.5    CYT
NC-C -N*    70.        118.6    CYT
O2-C -O2    80.        126.0     GLU(OL)      SCH JPC 79,2379
O2-C -OS    80.        126.0                                   S.Y.;M.P-G.'91
O -C -O     80.        126.0     GLU(OL)      SCH JPC 79,2379
O -C -S     80         122.7      M.P.-G. for PAL in V2 molecule (from Gdansk) 03.02.1998 
OS-C -O     72.        122.0                  M.P.-G. 09/08/1991
CB-CA-N2    70.        123.5    ADE
CB-CA-NC    70.        117.3    ADE
CD-CA-CD    85.        120.     PHE(OL)
CD-CA-C2    70.        120.     PHE(OL)
CA-CA-C3    70.        120.     M.P-G., by analogy with CD-CA-C2, 15.03.'96
C -CA-C3    70.        120.     M.P-G., by analogy with CD-CA-C2, 15.03.'96
C -CA-C2    70.        120.     M.P-G., by analogy with CD-CA-C2, 15.03.'96
CD-CA-CQ    70.        120.     PHE(OL) OPLS (JTR 12-11-85)
CJ-CA-N2    70.        120.1    CYT
CJ-CA-NC    70.        121.5    CYT
NC-CA-N2    70.        119.8    ADE,GUA
N2-CA-N2    70.        120.       ARG(OL)
N2-C4-N2    70.        120.       ARG(OL) OPLS (JTR 09-22-86)
NA-CA-NC    70.        123.3    GUA
NA-CA-N2    70.        116.0    GUA
C -CB-NB    70.        130.     GUA
C -CB-CB    85.        119.2    GUA
CA-CB-NB    70.        132.4    ADE
CA-CB-CB    85.        117.3    ADE
CB-CB-NC    70.        127.7    GUA,ADE
CB-CB-NB    70.        110.4    GUA,ADE
CB-CB-N*    70.        106.2    GUA,ADE
CD-CB-CN    85.        116.2     TRP
CD-CB-C*    85.        134.9     TRP(OL)
CN-CB-C*    85.        108.8     TRP(OL)
NC-CB-N*    70.        126.0    GUA,ADE
C2-CC-NA    70.        122.2     HIS(OL)
CQ-CC-NA    70.        122.2     HIS(OL), OPLS (JTR 12-11-85)
C2-CC-CF    70.        131.9     HIS(OL)
CQ-CC-CF    70.        131.9     HIS(OL), OPLS (JTR 12-11-85)
C2-CC-CG    70.        129.05    HIS(OL)
CQ-CC-CG    70.        129.05    HIS(OL), OPLS (JTR 12-11-85)
C2-CC-NB    70.        121.05    HIS(OL)
CQ-CC-NB    70.        121.05    HIS(OL), OPLS (JTR 12-11-85)
CG-CC-NB    70.        109.9     HIS(OL)
CF-CC-NA    70.        105.9     HIS(OL)
CG-CC-NA    70.        108.75    HIS(OL)
CA-CD-CD    85.        120.     PHE
CD-CD-CD    85.        120.     PHE(OL)
CD-CD-CN    85.        120.     TRP(OL)
CB-CD-CD    85.        120.      TRP(OL)
CD-CD-C     85.        120.     TYR(OL)
CD-CA-C     85.        120.     M.P-G., by analogy CD-CD-C, 15.03.'96
CA-CD-C     85.        120.     M.P-G., by analogy CD-CD-C, 15.03.'96
CA-CA-C     85.        120.     M.P-G., by analogy CD-CD-C, 15.03.'96
N*-CE-NB    70.        113.9    ADE,GUA
NB-CP-NA    70.        111.6    HIS(OL)
NA-CP-NA    70.        110.75    HISP(OL)
CC-CF-NB    70.        109.9     HIS(OL)
CC-CG-NA    70.        105.9     HIS(OL)
C*-CG-NA    70.        108.7     TRP(OL)
NC-CI-NC    70.        129.1    ADE
CA-CJ-CJ    85.        117.0    CYT
CJ-CJ-N*    70.        121.2    CYT
C -CJ-CJ    85.        120.7    URA
CJ-CJ-N*    70.        121.2    URA
CM-CJ-N*    70.        121.2    THY
C -CM-CJ    85.        120.7      THY
C -CM-CM    85.        120.7    M.P.-G., like in Quinone, by analogy with C -CJ-CJ, 6.03.'96
C -CJ-CM    85.        120.7    M.P.-G., like in Quinone, by analogy with C -CJ-CJ, 6.03.'96
C -CM-C3    85.        119.7      THY
C -CM-CV    85.        119.7      THY OPLS (JTR 12-11-85)
C -CM-CW    85.        119.7      THY OPLS (JTR 12-11-85)
CJ-CM-C3    85.        119.7      THY
CM-CM-C3    85.        119.7    M.P.-G., like in Quinone, by analogy with CJ-CM-C3, 6.03.'96
CJ-C -CM    85.        120.0    M.P.-G., like in Quinone, by analogy with CD-C -CD, 6.03.'96
CM-C -CM    85.        120.0    M.P.-G., like in Quinone, by analogy with CD-C -CD, 6.03.'96
CJ-CM-C2    70.        120.0    M.P.-G., like in Quinone, by analogy with CD-CA-C2, 6.03.'96
CJ-CM-C2    70.        120.0    M.P.-G., like in Quinone, by analogy with CD-CA-C2, 6.03.'96
CM-C2-CO    63.        114.0    M.P.-G., like in Quinone, by analogy with CA-C2-CH, 6.03.'96
C -CM-C2    85.        119.7    M.P.-G., like in Quinone, by analogy with C -CM-C3, 6.03.'96
C3-C -C3    80.0       120.0    M.P.-G., like in Quinone tail, by analogy with CO-CO-C2, 6.03.'96
C3-C -C2    80.0       120.0    M.P.-G., like in Quinone tail, by analogy with CO-CO-C2, 16.03.'96
CH-C -C2    80.0       120.0    M.P.-G., like in Quinone tail, by analogy with CO-CO-C2, 16.03.'96
C2-CO-C     80.0       120.0       M.P.-G. own definition (sp3-sp2-sp2 carbons like in Quinone tail) March, '98
C3-C -CO    80.0       120.0       M.P.-G. own definition (sp3-sp2-sp2 carbons like in Quinone tail) March, '98
C2-C -CO    80.0       120.0       M.P.-G. own definition (sp3-sp2-sp2 carbons like in Quinone tail) March, '98
CJ-CM-CV    85.        119.7      THY OPLS (JTR 12-11-85)
CJ-CM-CW    85.        119.7      THY OPLS (JTR 12-11-85)
CB-CN-CD    85.        122.7      TRP
CB-CN-NA    70.        104.4
CD-CN-NA    70.        132.8    TRP(OL)
CH-CH-C2    63.0       111.5      SUG,ILE
CH-CH-CQ    63.0       111.5      SUG,ILE OPLS (JTR 12-11-85)
CH-CZ-C2    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CH-CZ-CQ    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CZ-CH-C2    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CZ-CH-CQ    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CZ-CZ-C2    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CZ-CZ-CQ    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
C -CH-CH    63.0       111.1      ILE
C -CH-CZ    63.0       111.1      ILE   OPLS (JTR 12/11/85)
C -CZ-CH    63.0       111.1      ILE   OPLS (JTR 12/11/85)
C -CZ-CZ    63.0       111.1      ILE   OPLS (JTR 12/11/85)
C -CH-C2    63.0       111.1      AA
C -CH-CQ    63.0       111.1      AA OPLS (JTR 12-11-85)
C -CZ-C2    63.0       111.1      AA  OPLS (JTR 12/11/85)
C -CZ-CQ    63.0       111.1      AA  OPLS (JTR 12/11/85)
C -CH-C3    63.0       111.1      ALA
C -CH-CV    63.0       111.1      ALA OPLS (JTR 12-11-85)
C -CH-CW    63.0       111.1      ALA OPLS (JTR 12-11-85)
C -CZ-C3    63.0       111.1      ALA   OPLS (JTR 12/11/85)
C -CZ-CV    63.0       111.1      ALA   OPLS (JTR 12/11/85)
C -CZ-CW    63.0       111.1      ALA   OPLS (JTR 12/11/85)
C -CH-N     63.0       110.1      AA     WORK DONE ON 6/23/82
C -CZ-N     63.0       110.1      AA 6/23/82, OPLS (JTR 12/11/85)
C -CH-N3    63.0       110.1      AA     WORK DONE ON 6/23/82
C -CZ-N3    63.0       110.1      AA 6/23/82, OPLS (JTR 12/11/85)
CH-CH-C3    63.0       111.5      ILE
CH-CZ-C3    63.0       111.5      ILE   OPLS (JTR 12/11/85)
CZ-CH-C3    63.0       111.5      ILE   OPLS (JTR 12/11/85)
CZ-CZ-C3    63.0       111.5      ILE   OPLS (JTR 12/11/85)
CH-CH-CV    63.0       111.5      ILE   OPLS (JTR 12-11-85)
CH-CZ-CV    63.0       111.5      ILE   OPLS (JTR 12/11/85)
CZ-CH-CV    63.0       111.5      ILE   OPLS (JTR 12/11/85)
CZ-CZ-CV    63.0       111.5      ILE   OPLS (JTR 12/11/85)
CH-CH-CW    63.0       111.5      ILE   OPLS (JTR 12-11-85)
CH-CZ-CW    63.0       111.5      ILE   OPLS (JTR 12/11/85)
CZ-CH-CW    63.0       111.5      ILE   OPLS (JTR 12/11/85)
CZ-CZ-CW    63.0       111.5      ILE   OPLS (JTR 12/11/85)
CH-CH-N*    80.0       109.5      SUG
CH-CZ-N*    80.0       109.5      SUG  OPLS (JTR 12/11/85)
CZ-CH-N*    80.0       109.5      SUG  OPLS (JTR 12/11/85)
CZ-CZ-N*    80.0       109.5      SUG  OPLS (JTR 12/11/85)
CH-CH-C2    63.0       111.5      SUG,ILE
CH-CH-CQ    63.0       111.5      SUG,ILE  OPLS (JTR 12-11-85)
CH-CZ-C2    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CH-CZ-CQ    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CZ-CH-C2    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CZ-CH-CQ    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CZ-CZ-C2    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CZ-CZ-CQ    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CH-CH-CH    63.0       111.5      SUG
CH-CH-CZ    63.0       111.5      SUG  OPLS (JTR 12/11/85)
CH-CZ-CH    63.0       111.5      SUG  OPLS (JTR 12/11/85)
CZ-CZ-CH    63.0       111.5      SUG  OPLS (JTR 12/11/85)
CZ-CH-CZ    63.0       111.5      SUG  OPLS (JTR 12/11/85)
CZ-CZ-CZ    63.0       111.5      SUG  OPLS (JTR 12/11/85)
CH-CH-OS    80.0       109.5      SUG
CH-CZ-OS    80.0       109.5      SUG  OPLS (JTR 12/11/85)
CZ-CH-OS    80.0       109.5      SUG  OPLS (JTR 12/11/85)
CZ-CZ-OS    80.0       109.5      SUG  OPLS (JTR 12/11/85)
CH-CH-OH    80.0       109.5      THR,end sugar
CH-CZ-OH    80.0       109.5      THR,end sugar  OPLS (JTR 12/11/85)
CZ-CH-OH    80.0       109.5      THR,end sugar  OPLS (JTR 12/11/85)
CZ-CZ-OH    80.0       109.5      THR,end sugar  OPLS (JTR 12/11/85)
N -CH-C2    80.0       109.7      ALA    JACS 94, 2657
N -CH-CQ    80.0       109.7      ALA JACS94,2657 OPLS (JTR 12-11-85)
N -CZ-C2    80.0       109.7      ALA JACS94,2657 OPLS (JTR 12/11/85)
N -CZ-CQ    80.0       109.7      ALA JACS94,2657 OPLS (JTR 12/11/85)
N -CH-CH    80.0       109.7      ILE    JACS 94, 2657
N -CH-CZ    80.0       109.7      ILE JACS94,2657 OPLS (JTR 12/11/85)
N -CZ-CH    80.0       109.7      ILE JACS94,2657 OPLS (JTR 12/11/85)
N -CZ-CZ    80.0       109.7      ILE JACS94,2657 OPLS (JTR 12/11/85)
C2-CH-C3    63.0       111.5      LEU
C2-CH-C2    63.0       111.5                                   S.Y.;M.P-G.'91
CQ-CH-C3    63.0       111.5      LEU OPLS (JTR 12-11-85)
C2-CZ-C3    63.0       111.5      LEU OPLS (JTR 12/11/85)
CQ-CZ-C3    63.0       111.5      LEU OPLS (JTR 12/11/85)
C2-CH-CV    63.0       111.5      LEU  OPLS (JTR 12-11-85)
CQ-CH-CV    63.0       111.5      LEU  OPLS (JTR 12-11-85)
C2-CZ-CV    63.0       111.5      LEU OPLS (JTR 12/11/85)
CQ-CZ-CV    63.0       111.5      LEU OPLS (JTR 12/11/85)
C2-CH-CW    63.0       111.5      LEU  OPLS (JTR 12-11-85)
CQ-CH-CW    63.0       111.5      LEU  OPLS (JTR 12-11-85)
C2-CZ-CW    63.0       111.5      LEU OPLS (JTR 12/11/85)
CQ-CZ-CW    63.0       111.5      LEU OPLS (JTR 12/11/85)
C2-CH-N*    80.0       109.5      SUG
CQ-CH-N*    80.0       109.5      SUG OPLS (JTR 12-11-85)
C2-CZ-N*    80.0       109.5      SUG OPLS (JTR 12/11/85)
CQ-CZ-N*    80.0       109.5      SUG OPLS (JTR 12/11/85)
C2-CH-OS    80.0       109.5      SUG
CQ-CH-OS    80.0       109.5      SUG OPLS (JTR 12-11-85)
C2-CZ-OS    80.0       109.5      SUG OPLS (JTR 12/11/85)
CQ-CZ-OS    80.0       109.5      SUG OPLS (JTR 12/11/85)
C2-CH-OH    80.0       109.5      SUG (END GROUP)
CQ-CH-OH    80.0       109.5      SUG (END GROUP) OPLS (JTR 12-11-85)
C2-CZ-OH    80.0       109.5      SUG (END GROUP) OPLS (JTR 12/11/85)
CQ-CZ-OH    80.0       109.5      SUG (END GROUP) OPLS (JTR 12/11/85)
C3-CH-OH    80.0       109.5      THR
CV-CH-OH    80.0       109.5      THR OPLS (JTR 12-11-85)
CW-CH-OH    80.0       109.5      THR OPLS (JTR 12-11-85)
C3-CZ-OH    80.0       109.5      THR OPLS (JTR 12/11/85)
CV-CZ-OH    80.0       109.5      THR OPLS (JTR 12/11/85)
CW-CZ-OH    80.0       109.5      THR OPLS (JTR 12/11/85)
C3-CH-C3    63.0       111.5      VAL
C3-CH-CV    63.0       111.5      VAL  OPLS (JTR 12-11-85)
C3-CH-CW    63.0       111.5      VAL  OPLS (JTR 12-11-85)
CV-CH-CW    63.0       111.5      VAL  OPLS (JTR 12-11-85)
CV-CH-CV    63.0       111.5      VAL  OPLS (JTR 12-11-85)
CW-CH-CW    63.0       111.5      VAL  OPLS (JTR 12-11-85)
C3-CZ-C3    63.0       111.5      VAL OPLS (JTR 12/11/85)
C3-CZ-CV    63.0       111.5      VAL  OPLS (JTR 12-11-85)
C3-CZ-CW    63.0       111.5      VAL  OPLS (JTR 12-11-85)
CV-CZ-CW    63.0       111.5      VAL  OPLS (JTR 12-11-85)
CV-CZ-CV    63.0       111.5      VAL  OPLS (JTR 12-11-85)
CW-CZ-CW    63.0       111.5      VAL  OPLS (JTR 12-11-85)
C3-CH-N     80.        109.5                 **
CV-CH-N     80.        109.5          ** OPLS (JTR 12-11-85)
CW-CH-N     80.        109.5          ** OPLS (JTR 12-11-85)
C3-CZ-N     80.        109.5          ** OPLS (JTR 12/11/85)
CV-CZ-N     80.        109.5          ** OPLS (JTR 12/11/85)
CW-CZ-N     80.        109.5          ** OPLS (JTR 12/11/85)
NT-CH-C     80.0       109.7      AA
NT-CZ-C     80.0       109.7      AA  OPLS (JTR 12/11/85)
NT-CH-C2    80.0       109.7      AA
NT-CH-CQ    80.0       109.7      AA  OPLS (JTR 12-11-85)
NT-CZ-C2    80.0       109.7      AA  OPLS (JTR 12/11/85)
NT-CZ-CQ    80.0       109.7      AA  OPLS (JTR 12/11/85)
NT-CH-C3    80.0       109.7      AA
NT-CH-CV    80.0       109.7      AA OPLS (JTR 12-11-85)
NT-CH-CW    80.0       109.7      AA OPLS (JTR 12-11-85)
NT-CZ-C3    80.0       109.7      AA  OPLS (JTR 12-11-85)
NT-CZ-CV    80.0       109.7      AA  OPLS (JTR 12-11-85)
NT-CZ-CW    80.0       109.7      AA  OPLS (JTR 12-11-85)
NT-CH-CH    80.0       109.7      AA
NT-CH-CZ    80.0       109.7      AA  OPLS (JTR 12-11-85)
NT-CZ-CH    80.0       109.7      AA  OPLS (JTR 12-11-85)
NT-CZ-CZ    80.0       109.7      AA  OPLS (JTR 12-11-85)
N3-CH-C2    80.0       109.7      AA     by analogy to NT-CH-C2
N3-CH-CQ    80.0       109.7      AA  ABOVE, OPLS (JTR 12-11-85)
N3-CZ-C2    80.0       109.7      AA  above, OPLS (JTR 12-11-85)
N3-CZ-CQ    80.0       109.7      AA  above, OPLS (JTR 12-11-85)
N*-CH-OS    80.0       109.5      SUG
N*-CZ-OS    80.0       109.5      SUG  OPLS (JTR 12-11-85)
CH-C2-C*    63.0       115.6      TRP(OL)
CH-CQ-C*    63.0       115.6      TRP(OL) OPLS (JTR 12-11-85)
CZ-C2-C*    63.0       115.6      TRP(OL) OPLS (JTR 12-11-85)
CZ-CQ-C*    63.0       115.6      TRP(OL) OPLS (JTR 12-11-85)
C2-C2-N3    80.0       111.2      LYS(OL)   JCP 76, 1439
C2-CQ-N3    80.0       111.2      LYS(OL),ABOVE, OPLS (JTR 12-11-85)
CQ-C2-N3    80.0       111.2      LYS(OL),ABOVE, OPLS (JTR 12-11-85)
CQ-CQ-N3    80.0       111.2      LYS(OL),ABOVE, OPLS (JTR 12-11-85)
CH-CH-N3    80.0       111.2      LYS(OL)   JCP 76, 1439
CH-CZ-N3    80.0       111.2      LYS(OL) JCP76,1439 OPLS (JTR 12-11-85)
CZ-CH-N3    80.0       111.2      LYS(OL) JCP76,1439 OPLS (JTR 12-11-85)
CZ-CZ-N3    80.0       111.2      LYS(OL) JCP76,1439 OPLS (JTR 12-11-85)
C -C2-C2    63.0       112.4      GLU
C -C2-CQ    63.0       112.4      GLU OPLS (JTR 12-11-85)
C -CQ-C2    63.0       112.4      GLU OPLS (JTR 12-11-85)
C -CQ-CQ    63.0       112.4      GLU OPLS (JTR 12-11-85)
C -C2-CH    63.0       112.4      ASP
C -CQ-CH    63.0       112.4      ASP OPLS (JTR 12-11-85)
C -C2-CZ    63.0       112.4      ASP OPLS (JTR 12-11-85)
C -CQ-CZ    63.0       112.4      ASP OPLS (JTR 12-11-85)
C -C2-N     80.0       110.3      GLY   WORK DONE ON 6/23/82
C -CQ-N     80.0       110.3      GLY ABOVE, OPLS (JTR 12-11-85)
CC-C2-CH    63.0       113.1      HIS(OL)
CC-CQ-CH    63.0       113.1      HIS(OL) OPLS (JTR 12-11-85)
CC-C2-CZ    63.0       113.1      HIS(OL) OPLS (JTR 12-11-85)
CC-CQ-CZ    63.0       113.1      HIS(OL) OPLS (JTR 12-11-85)
CH-C2-CA    63.        114.       PHE(OL)         SCH JPC  79,2379
CO-C2-CA    63.        114.       PHE(OL)  (M.P.-G., by analogy to CH-C2-CA, for Quinone) March '98
CH-CQ-CA    63.        114.       PHE(OL)SCHJPC79,2379 OPLS (JTR 12-11-8
CZ-C2-CA    63.        114.       PHE(OL) SCHJPC79,2379 OPLS (JTR 12-11-
CZ-CQ-CA    63.        114.       PHE(OL) SCHJPC79,2379 OPLS (JTR 12-11-
CH-C2-CH    63.0       112.4      SUG,LEU
CH-CQ-CH    63.0       112.4      SUG,LEU OPLS (JTR 12-11-85)
CH-C2-CZ    63.0       112.4      SUG,LEU OPLS (JTR 12-11-85)
CH-CQ-CZ    63.0       112.4      SUG,LEU OPLS (JTR 12-11-85)
CZ-C2-CZ    63.0       112.4      SUG,LEU OPLS (JTR 12-11-85)
CZ-CQ-CZ    63.0       112.4      SUG,LEU OPLS (JTR 12-11-85)
CH-C2-C2    63.0       112.4       MET
CH-C2-CQ    63.0       112.4       MET OPLS (JTR 12-11-85)
CH-CQ-C2    63.0       112.4       MET OPLS (JTR 12-11-85)
CH-CQ-CQ    63.0       112.4       MET OPLS (JTR 12-11-85)
CZ-C2-C2    63.0       112.4       MET OPLS (JTR 12-11-85)
CZ-CQ-C2    63.0       112.4       MET OPLS (JTR 12-11-85)
CZ-C2-CQ    63.0       112.4       MET OPLS (JTR 12-11-85)
CZ-CQ-CQ    63.0       112.4       MET OPLS (JTR 12-11-85)
CH-C2-C3    63.0       112.4      ILE
CH-C2-CV    63.0       112.4      ILE OPLS (JTR 12-11-85)
CH-C2-CW    63.0       112.4      ILE OPLS (JTR 12-11-85)
CH-CQ-C3    63.0       112.4      ILE OPLS (JTR 12-11-85)
CH-CQ-CV    63.0       112.4      ILE OPLS (JTR 12-11-85)
CH-CQ-CW    63.0       112.4      ILE OPLS (JTR 12-11-85)
CZ-C2-C3    63.0       112.4      ILE OPLS (JTR 12-11-85)
CZ-C2-CV    63.0       112.4      ILE OPLS (JTR 12-11-85)
CZ-C2-CW    63.0       112.4      ILE OPLS (JTR 12-11-85)
CZ-CQ-C3    63.0       112.4      ILE OPLS (JTR 12-11-85)
CZ-CQ-CV    63.0       112.4      ILE OPLS (JTR 12-11-85)
CZ-CQ-CW    63.0       112.4      ILE OPLS (JTR 12-11-85)
CH-C2-OH    80.0       109.5      SER,end sugar
CH-CQ-OH    80.0       109.5      SER,end sugar OPLS (JTR 12-11-85)
CZ-C2-OH    80.0       109.5      SER,end sugar OPLS (JTR 12-11-85)
CZ-CQ-OH    80.0       109.5      SER,end sugar OPLS (JTR 12-11-85)
CH-C2-OS    80.0       109.5      SUG
CH-CQ-OS    80.0       109.5      SUG OPLS (JTR 12-11-85)
CZ-C2-OS    80.0       109.5      SUG OPLS (JTR 12-11-85)
C3-C2-C2    63.0       112.4
CV-C2-C2    63.0       112.4      OPLS
CW-C2-C2    63.0       112.4      OPLS
C2-C2-C2    63.0       112.4      PRO,LYS
C2-CH-CT    63.0       111.5      M.P.-G. 07.10.1995, by analogy to CH-CH-C2, for cholesterol
C2-CT-C2    63.0       112.4      M.P.-G. 07.10.1995, by analogy to C2-C2-C2, for cholesterol
C2-CT-C3    63.0       112.4      M.P.-G. 07.10.1995, by analogy to C2-C2-C2, for cholesterol
CH-CH-CT    63.0       111.5      M.P.-G. 07.10.1995, by analogy to CH-CH-C2, for cholesterol
CH-CT-C2    63.0       111.5      M.P.-G. 07.10.1995, by analogy to CH-CH-C2, for cholesterol
CH-CT-C3    63.0       111.5      M.P.-G. 07.10.1995, by analogy to CH-CH-C2, for cholesterol
CH-CT-CH    63.0       111.5      KM 16.02.99, for cholesterol
CT-C2-C2    63.0       112.4      M.P.-G. 07.10.1995, by analogy to C2-C2-C2, for cholesterol
CT-C2-CH    63.0       112.4      M.P.-G. 07.10.1995, by analogy to C2-C2-C2, for cholesterol
C2-CO-CO    80.0       120.0       M.P.-G. own definition (sp2 carbon with 1 hydrogen like in POPC) March, '95
CO-C2-C2    63.0       112.4       M.P.-G. own definition (sp2 carbon with 1 hydrogen like in POPC) March, '95
C2-C2-CQ    63.0       112.4       PRO,LYS OPLS (JTR 12-11-85)
C2-CQ-C2    63.0       112.4       PRO,LYS OPLS (JTR 12-11-85)
C2-CQ-CQ    63.0       112.4       PRO,LYS OPLS (JTR 12-11-85)
CQ-CQ-C2    63.0       112.4       PRO,LYS OPLS (JTR 12-11-85)
CQ-C2-CQ    63.0       112.4       PRO,LYS OPLS (JTR 12-11-85)
CQ-CQ-CQ    63.0       112.4       PRO,LYS OPLS (JTR 12-11-85)
C2-C2-N     80.0       111.2       PRO JCP 76,1439
C2-CQ-N     80.0       111.2       PRO JCP 76,1439 OPLS (JTR 12-11-85)
CQ-C2-N     80.0       111.2       PRO JCP 76,1439 OPLS (JTR 12-11-85)
CQ-CQ-N     80.0       111.2       PRO JCP 76,1439 OPLS (JTR 12-11-85)
C2-C2-N2    80.0       111.2      ARG   JCP 76, 1439
C2-CQ-N2    80.0       111.2      ARG JCP 76,1439 OPLS (JTR 12-11-85)
CQ-C2-N2    80.0       111.2      ARG JCP 76,1439 OPLS (JTR 12-11-85)
CQ-CQ-N2    80.0       111.2      ARG JCP 76,1439 OPLS (JTR 12-11-85)
C2-C2-OS    80.0       109.5      THF fit
CT-CT-OS    80.0       109.5      by analogy to C2-C2-OS, M.P.-G., 23.III '97 (for FARM)
CT-OS-NF    80.0       109.5      by analogy to C2-C2-OS, M.P.-G., 23.III '97 (for FARM)
CT-CT-CT    40.0       109.5      From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
CT-CT-HC    35.0       109.5      From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
CT-CT-N     80.0       109.7      ALA    JACS 94, 2657 (as above, from parmallhb.dat F.F. 27.III '97. (for FARM))
HC-CT-HC    35.0       109.5      From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
HC-CT-N     35.0       109.5      From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
CT-CT-OH    50.0       109.5      From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
CT-OH-HO    55.0       108.5      From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
HC-CT-OH    35.0       109.5      From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
HC-CT-OS    35.0       109.5      SUG   From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
CT-OS-C     54.        109.9                    M.P.-G.  09/08/1991
OS-C -CT    58.        107.1                  M.P.-G. 09/08/1991
C2-C -OS    50.        115.0                                   S.Y.;M.P-G.'91
CT-C -O2    70.        117.    GLU(OL)          SCH JPC 79,2379
C -CT-HC    35.0       109.5      From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
C -CT-CT    63.0       111.1      AA  From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
CT-C -CT    80.0       120.0      by analogy to CO-CO-C2, M.P.-G.27.III '97  (for FARM)
CT-C -NF    70.0       116.6      by analogy to CT-C -N, M.P.-G.27.III '97 (for FARM)
C2-CQ-OS    80.0       109.5      THF fit OPLS (JTR 12-11-85)
CQ-C2-OS    80.0       109.5      THF fit OPLS (JTR 12-11-85)
CQ-CQ-OS    80.0       109.5      THF fit OPLS (JTR 12-11-85)
C3-C2-OS    80.0       109.5       MEE
CV-C2-OS    80.0       109.5       MEE OPLS (JTR 12-11-85)
CW-C2-OS    80.0       109.5       MEE OPLS (JTR 12-11-85)
C3-CQ-OS    80.0       109.5       MEE OPLS (JTR 12-11-85)
CV-CQ-OS    80.0       109.5       MEE OPLS (JTR 12-11-85)
CW-CQ-OS    80.0       109.5       MEE OPLS (JTR 12-11-85)
NT-C2-C     80.0       111.2       GLY   JCP 76, 1439
NT-CQ-C     80.0       111.2       GLYJCP 76,1439 OPLS (JTR 12-11-85)
N3-C2-C     80.0       111.2       CHARGED N-TERM GLY (ANALOGY W/ABOVE)
N3-CQ-C     80.0       111.2       CHARGED N-TERM GLY (ANALOGY W/ABOVE)
NT-C2-C2    80.0       111.2       PRO   JCP 76, 1439
NT-C2-CQ    80.0       111.2       PROJCP76,1439 OPLS (JTR 12-11-85)
NT-CQ-C2    80.0       111.2       PROJCP76,1439 OPLS (JTR 12-11-85)
NT-CQ-CQ    80.0       111.2       PROJCP76,1439 OPLS (JTR 12-11-85)
CB-C*-C2    70.        128.6       TRP(OL)
CG-C*-CQ    70.        125.       TRP(OL) OPLS (JTR 12-11-85)
CG-C*-C2    70.        125.       TRP JACS 106,765,1985 (MPG, 17.06.'97)
CB-C*-CG    85.        106.4       TRP(OL)
C -N -H     35.        119.8      AA(OL)
C -N -CH    50.        121.9      AA(OL)
C -N -CZ    50.        121.9      AA(OL)  OPLS (JTR 12-11-85)
CH-N -H     38.        118.4      AA(OL)
CZ-N -H     38.        118.4      AA(OL) OPLS (JTR 12-11-85)
C -N -C2    50.        121.9      PRO(OL)
C -N -CQ    50.        121.9      PRO(OL) OPLS (JTR 12-11-85)
C -N -C3    50.        121.9      TEST!!!!!!!!
C -N -CV    50.        121.9      TEST!!!!!!!!  OPLS (JTR 12-11-85)
C -N -CW    50.        121.9      TEST!!!!!!!!  OPLS (JTR 12-11-85)
C -N -CT    50.        121.9
C2-N -H     38.        118.4      AA(OL)
CQ-N -H     38.        118.4      AA(OL) OPLS (JTR 12-11-85)
C3-N -H     38.        118.4      TEST!!!!!!!
CV-N -H     38.        118.4      TEST!!!!!!! OPLS (JTR 12-11-85)
CW-N -H     38.        118.4      TEST!!!!!!! OPLS (JTR 12-11-85)
CT-N -H     38.        118.4
CH-N -C2    50.        118.       PRO(OL)DETAR JACS 99,1232
CT-N -CT    50.        118.       by analogy with CH-N -C2. M.P.-G. 23.III '97 (for FARM)
CH-N -CQ    50.        118.       PRO(OL)above, OPLS (JTR 12-11-85)
CZ-N -C2    50.        118.       PRO(OL)above, OPLS (JTR 12-11-85)
CZ-N -CQ    50.        118.       PRO(OL)above, OPLS (JTR 12-11-85)
H -N -H     35.        120.       ADE,CYT,GUA,GLN,ASN     **
H3-N -H3    35.        120.       ADE,CYT,GUA,GLN,ASN     **
C -N -H2    35.        120.       GLN,ASN                 **
C -N2-H2    35.        120.       GLN,ASN            (MPG, 17.06.'97)
C -N*-CJ    70.        121.6      URA,CYT
C -N*-CH    70.        117.6      URA,CYT
C -N*-CZ    70.        117.6      URA,CYT OPLS (JTR 12-11-85)
CJ-N*-CH    70.        121.2      URA,CYT
CJ-N*-CZ    70.        121.2      URA,CYT OPLS (JTR 12-11-85)
CB-N*-CE    70.        105.4      GUA,ADE
CE-N*-C3    70.        128.8      Methylated purines
CE-N*-CV    70.        128.8      Methylated purines, OPLS (JTR 12-11-85
CE-N*-CW    70.        128.8      Methylated purines, OPLS (JTR 12-11-85
CE-N*-CH    70.        128.8      GUA,ADE
CE-N*-CZ    70.        128.8      GUA,ADE OPLS (JTR 12-11-85)
CB-N*-C3    70.        125.8      9 methylated guan,aden
CB-N*-CV    70.        125.8      9 me-gua,ade, OPLS (JTR 12-11-85)
CB-N*-CW    70.        125.8      9 me-gua,ade, OPLS (JTR 12-11-85)
CB-N*-CH    70.        125.8      GUA,ADE
CB-N*-CZ    70.        125.8      GUA,ADE OPLS (JTR 12-11-85)
C -NA-H     35.        116.8      GUA,URA(2)
C -NA-CA    70.        125.2      GUA
C -NA-C     70.        126.4      URA
CA-NA-H     35.        118.0      GUA
CC-NA-CP    70.        107.3       HIS(OL)
CC-NA-H     35.        126.35      HIS(OL)
CG-NA-H     35.        126.35      HIS(OL)
CN-NA-CG    70.        111.6      TRP(OL)
CN-NA-H     35.        124.2       TRP
CP-NA-CG    70.        107.3      HIS(OL)
CP-NA-H     35.        126.35      HIS(OL)
CB-NB-CE    70.        103.8      GUA,ADE
OS-NF-C     70.        110.0      Guess for FARN, M.P.-G. 27.III '97
CF-NB-CP    70.        105.3      HIS(OL)
CC-NB-CP    70.        105.3       HIS(OL)
C -NC-CA    70.        120.5      CYT
CA-NC-CI    70.        118.6      ADE
CA-NC-CB    70.        112.2      GUA
CB-NC-CI    70.        111.0      ADE
CA-N2-C2    50.        123.2       ARG(OL)
C4-N2-C2    50.        123.2       ARG(OL) OPLS (JTR 09-22-86)
CA-N2-CQ    50.        123.2       ARG(OL), OPLS (JTR 12-11-85)
CA-N2-C3    50.        123.2       ARG(OL)
CA-N2-CV    50.        123.2       ARG(OL), OPLS (JTR 12-11-85)
CA-N2-CW    50.        123.2       ARG(OL), OPLS (JTR 12-11-85)
CA-N2-H     35.        120.       ARG(OL)
CA-N2-H2    35.        120.       ADE,CYT,GUA,ARG
CA-N2-H3    35.        120.        ARG
C2-N2-H2    35.        118.4      ARG(OL)
CQ-N2-H2    35.        118.4      ARG(OL) OPLS (JTR 12-11-85)
C2-N2-H3    35.        118.4      ARG
CQ-N2-H3    35.        118.4      ARG OPLS (JTR 12-11-85)
C3-N2-H2    35.        118.4      ARG(OL)
CV-N2-H2    35.        118.4      ARG(OL), OPLS (JTR 12-11-85)
CW-N2-H2    35.        118.4      ARG(OL), OPLS (JTR 12-11-85)
H2-N2-H2    35.        120.       ADE,CYT,GUA,GLN,ASN,ARG
H3-N2-H3    35.        120.       ARG
C3-N3-H3    35.        109.5
CV-N3-H3    35.        109.5       OPLS (JTR 12-11-85)
CW-N3-H3    35.        109.5       OPLS (JTR 12-11-85)
C2-N3-H3    35.        109.5      LYS
CQ-N3-H3    35.        109.5      LYS OPLS (JTR 12-11-85)
CH-N3-H3    35.        109.5      LYS
CZ-N3-H3    35.        109.5      LYS OPLS (JTR 12-11-85)
H3-N3-H3    35.        109.5      LYS
C3-N3-C3    35.        109.5                             by analogy M.P-G.'91
C2-N3-C3    35.        109.5                                by analogy M.P-G.'91
C2-NT-H2    35.        109.5      AA
CQ-NT-H2    35.        109.5      AA OPLS (JTR 12-11-85)
CH-NT-H2    35.        109.5      GLY
CZ-NT-H2    35.        109.5      GLY OPLS (JTR 12-11-85)
H2-NT-H2    35.        109.5      AA(END)
HO-OH-HO    47.        104.5
HT-OT-HT   600.        104.52     TIP3P MODEL OPLS (JTR 12-11-85)
H4-O4-H4   600.        104.52     TIP4P MODEL OPLS (JTR 12-11-85)
H4-O4-M4   600.         52.26     TIP4P MODEL OPLS (JTR 12-11-85)
CH-OH-HO    55.0       108.5      THR(OL),SUG
CZ-OH-HO    55.0       108.5      THR(OL),SUG OPLS (JTR 12-11-85)
C2-OH-HO    55.0       108.5      SUG,SER(OL,mod)
CQ-OH-HO    55.0       108.5      SUG,SER(OL,mod) OPLS (JTR 12-11-85)
C3-OH-HO    55.0       108.5      SUG,SER(OL,mod)
CV-OH-HO    55.0       108.5      SUG,SER(OL,mod)  OPLS (JTR 12-11-85)
CW-OH-HO    55.0       108.5      SUG,SER(OL,mod)  OPLS (JTR 12-11-85)
HO-OH-P     45.0       108.5      SUG(OL)
CH-OS-CH   100.0       111.8      SUG(dme based)
C -OS-CH   100.0       111.8                                   S.Y.;M.P-G.'91
CH-OS-CZ   100.0       111.8      SUG(dme based) OPLS (JTR 12-11-85)
CZ-OS-CZ   100.0       111.8      SUG(dme based) OPLS (JTR 12-11-85)
C2-OS-C2   100.0       111.8       DME based
C -OS-C2   100.0       111.8                                   S.Y.;M.P-G.'91
CQ-OS-C2   100.0       111.8       DME based OPLS (JTR 12-11-85)
CQ-OS-CQ   100.0       111.8       DME based OPLS (JTR 12-11-85)
C2-OS-C3   100.0       111.8       DME based
C2-OS-CV   100.0       111.8       DME based  OPLS (JTR 12-11-85)
C2-OS-CW   100.0       111.8       DME based  OPLS (JTR 12-11-85)
CQ-OS-C3   100.0       111.8       DME based OPLS (JTR 12-11-85)
CQ-OS-CV   100.0       111.8       DME based OPLS (JTR 12-11-85)
CQ-OS-CW   100.0       111.8       DME based OPLS (JTR 12-11-85)
C3-OS-P    100.0       120.5     DMPhos based
CV-OS-P    100.0       120.5     DMPhos based OPLS (JTR 12-11-85)
CW-OS-P    100.0       120.5     DMPhos based OPLS (JTR 12-11-85)
CH-OS-P    100.0       120.5      SUG
CZ-OS-P    100.0       120.5      SUG OPLS (JTR 12-11-85)
C2-OS-P    100.0       120.5      SUG(OL)
CQ-OS-P    100.0       120.5      SUG(OL) OPLS (JTR 12-11-85)
C2-OS-HO    55.0       108.5      SUG
CQ-OS-HO    55.0       108.5      SUG OPLS (JTR 12-11-85)
CH-OS-HO    55.0       108.5      SUG
CZ-OS-HO    55.0       108.5      SUG OPLS (JTR 12-11-85)
OS-P -O2   100.0       108.23     SUG(OL)
OS-P -OS    45.0       102.6      SUG(OL)
O2-P -O2   140.0       119.9      SUG(OL)
OS-P -OH    45.0       102.6      SUG(OL)
OH-P -O2    45.0       108.23     SUG(OL)
C -OH-HO    35.        113.0      TYR(PHENOL)     HARMONY MEOH
CA-OH-HO    35.        113.0      TYR(PHENOL)  OPLS (JTR 10-25-86)

X -FE-NB-X    1    0.0        0.0               2.
X -FE-NP-X    1    0.0        0.                2.
X -FE-NO-X    1    0.0        0.                2.
X -NP-CC-X    4    6.0        180.0             2.
X -NO-CC-X    4    6.0        180.0             2.
X -CB-CC-X    4   20.0        180.0             2.
X -CC-CD-X    2   10.0        180.0             2.
X -CB-C2-X    2    1.5        0.                3.
X -CB-CQ-X    2    1.5        0.                3.
X -NP-CC-X    4    6.0        180.0             2.
X -CB-CY-X    2    5.0        180.0             2.
X -C -CB-X    4    4.4        180.              2.
X -C -CD-X    2    5.3        180.              2.
X -C -CA-X    2    5.3        180.              2.                 M.P-G., by analogy with X -C -CD-X, 15.03.'96
X -C -CH-X    4    0.0          0.              2.
X -C -CZ-X    4    0.0          0.              2.
X -C -CJ-X    2    3.1        180.              2.
X -C -CM-X    4    3.1        180.              2.
X -C -CT-X    6    0.0          0.              2.
X -C -N -X    4   10.0        180.              2.
X -C -N*-X    4    5.8        180.              2.
X -C -N2-X    4    6.8        180.              2.
X -C4-N2-X    4    6.8        180.              2.
X -C -NA-X    4    5.4        180.              2.
X -C -NC-X    2    8.0        180.              2.
X -C -OH-X    2    1.8        180.              2.
X -CA-OH-X    2    1.8        180.              2.
X -C*-C2-X    2    0.0          0.              2.
X -C*-CQ-X    2    0.0          0.              2.
X -C*-CB-X    4    2.4        180.              2.
X -C*-CG-X    2   23.6        180.              2.
X -CA-CB-X    4    5.1        180.              2.
X -CA-CD-X    2    5.3        180.              2.
X -CA-CJ-X    2    3.7        180.              2.
X -CA-C2-X    2    0.0          0.              2.
X -CA-CQ-X    2    0.0          0.              2.
X -CA-NA-X    4    6.0        180.              2.
X -CA-NC-X    2    9.6        180.              2.
X -CA-N2-X    4    6.8        180.              2.
X -CB-CB-X    4   16.3        180.              2.
X -CB-CD-X    2    5.3        180.              2.
X -CB-CN-X    4    4.4        180.              2.
X -CB-NB-X    2    5.1        180.              2.
X -CB-N*-X    4    6.6        180.              2.
X -CB-NC-X    2    8.3        180.              2.
X -CC-CF-X    2   14.3        180.              2.
X -CC-CG-X    2   15.9        180.              2.
X -CC-NA-X    4    5.6        180.              2.
X -CC-NB-X    2    4.8        180.              2.
X -CD-CD-X    1    5.3        180.              2.
X -CA-CA-X    2    5.3        180.              2.                 M.P-G., by analogy with X -CA-CD-X, 15.03.'96
X -CD-CN-X    2    5.3        180.              2.
X -CE-NB-X    1   20.0        180.              2.
X -CF-NB-X    1    4.8        180.              2.
X -CG-NA-X    2    6.0        180.              2.
X -CI-NC-X    1   13.5        180.              2.
X -CJ-CJ-X    1   24.4        180.              2.
X -CJ-CM-X    2   27.2        180.              2.
X -CM-CM-X    4   27.2        180.              2.             M.P.-G. like in Quinone tail, by anal. to -CJ-CM-, 6.03.'96 
X -CM-C2-X    2    1.5        0.                3.             M.P.-G. like in Quinone tail, by anal. to -CB-C2-, 6.03.'96
X -CB-CJ-X    4   20.4        180.              2.             M.P.-G. 07.10.1995, aver.of -CB-CB- and -CJ-CJ-, for chol.
X -CB-CT-X    6    1.5        0.                3.             M.P.-G. 07.10.1995, by analogy to -CB-C2-, for cholesterol
X -CJ-C2-X    2    1.5        0.                3.             M.P.-G. 07.10.1995, by analogy to -CB-C2-, for cholesterol
X -CT-C2-X    3    2.0          0.              3.             M.P.-G. 07.10.1995, by analogy to -CT-CT-, for cholesterol
X -CT-CH-X    6    2.0          0.              3.             M.P.-G. 07.10.1995, by analogy to -CT-CT-, for cholesterol
X -CN-NA-X    4    6.1        180.              2.
X -CP-NA-X    2    9.3        180.              2.
X -CP-NB-X    1   10.0        180.              2.
X -C -C -X    2    4.1        180.              2.               M.P.-G. from cff91, March, '95 ?????
X -CO-CO-X    1   24.4        180.              2.               M.P.-G. (sp2-sp2 carbons with 1 H like in POPC) March,'95
X -CO-C -X    2   14.4        180.              2.               M.P.-G. (sp2-sp2 C's avr. C-C + CO-CO, Quinone tail) March,'98
X -C2-CO-X    1    0.0        180.              3.               M.P.-G. by analogy to X -C2-C -X, March,'95
X -CT-CT-X    9    2.0          0.              3.
X -CT-N -X    6    0.0          0.              3.
X -CH-CH-X    4    2.0          0.              3.
X -CH-CZ-X    4    2.0          0.              3.
X -CZ-CZ-X    4    2.0          0.              3.
X -CH-C2-X    2    2.0          0.              3.
X -CH-CQ-X    2    2.0          0.              3.
X -CZ-C2-X    2    2.0          0.              3.
X -CZ-CQ-X    2    2.0          0.              3.
X -CH-N -X    4    0.0          0.              3.
X -CZ-N -X    4    0.0          0.              3.
X -CH-N*-X    4    0.0          0.              2.
X -CZ-N*-X    4    0.0          0.              2.
X -CH-OH-X    2    0.5          0.              3.
X -CZ-OH-X    2    0.5          0.              3.
X -CH-OS-X    2    1.45         0.              3.
X -CZ-OS-X    2    1.45         0.              3.
X -C2-N3-X    3    1.4          0.              3.
X -CQ-N3-X    3    1.4          0.              3.
X -CH-N3-X    6    1.4          0.              3.
X -CZ-N3-X    6    1.4          0.              3.
X -C2-CC-X    2    0.0          0.              2.
X -CQ-CC-X    2    0.0          0.              2.
X -C2-C -X    2    0.0        180.              3.
X -CQ-C -X    2    0.0        180.              3.
X -C2-C2-X    1    2.0          0.              3.
X -CQ-C2-X    1    2.0          0.              3.
X -CQ-CQ-X    1    2.0          0.              3.
X -C2-N -X    2    0.0          0.              3.
X -CQ-N -X    2    0.0          0.              3.
X -C2-S -X    1    1.0          0.              3.
X -CQ-S -X    1    1.0          0.              3.
X -C2-SH-X    1    0.75         0.              3.
X -CQ-SH-X    1    0.75         0.              3.
X -C2-N2-X    1    0.0          0.              3.
X -CQ-N2-X    1    0.0          0.              3.
X -C2-OH-X    1    0.5          0.              3.
X -CQ-OH-X    1    0.5          0.              3.
X -C2-OS-X    1    1.45         0.              3.
X -CT-OS-X    1    1.45         0.              3.          by analogy to X-C2-OS-X, M.P.-G., 23.III '97
X -CT-OH-X    3    0.5          0.              3.          from parmallhb. M.P.-G. 27.III '97 (for FARM)
X -C -NF-X    2    8.0        180.              2.          by analogy with X -C -NC-X, M.P.-G. 27.III '97 (for FARM)
X -OS-NF-X    1    1.45         0.              3.          by analogy to X-C2-OS-X, M.P.-G., 23.III '97
X -C -OS-X    2    4.10       180.              2.                        Gdansk M.P.-G.20.06.'97
X -C -S -X    2    4.64       180.0             2.          M.P.-G. for PAL in V2 molecule (from Gdansk) 03.02.1998 
O -C -S -C2   1    0.25       180.0            -1.          M.P.-G. for PAL in V2 molecule (from Gdansk) 03.02.1998 
O -C -S -C2   2    4.64       180.0             2.          M.P.-G. for PAL in V2 molecule (from Gdansk) 03.02.1998 
O -C -OS-C2   1    2.25       180.             -2.                        Gdansk, M.P.-G. 20.06.'97
O -C -OS-C2   1    2.70       180.              1.                        Gdansk, M.P.-G. 20.06.'97
X -CQ-OS-X    1    1.45         0.              3.
X -N*-CJ-X    2    7.4        180.              2.
X -NT-C2-X    2    1.0          0.              3.
X -NT-CQ-X    2    1.0          0.              3.
X -NT-CH-X    4    1.0          0.              3.
X -NT-CZ-X    4    1.0          0.              3.
X -OH-P -X    3    0.75         0.              3.
X -OS-P -X    3    0.75         0.              3.
X -N*-CE-X    2    6.7        180.              2.
C2-C2-S -LP   1     0.          0.              3.
C2-CQ-S -LP   1     0.          0.              3.
CQ-C2-S -LP   1     0.          0.              3.
CQ-CQ-S -LP   1     0.          0.              3.
CH-C2-SH-LP   1     0.          0.              3.
CH-CQ-SH-LP   1     0.          0.              3.
CZ-C2-SH-LP   1     0.          0.              3.
CZ-CQ-SH-LP   1     0.          0.              3.
LP-S -S -LP   1     0.          0.              3.
LP-S -S -C2   1     0.          0.              3.
LP-S -S -CQ   1     0.          0.              3.
LP-S -S -C3   1     0.          0.              3.
LP-S -S -CV   1     0.          0.              3.
LP-S -S -CW   1     0.          0.              3.
O -C -C2-N    1    0.2        180.               3.
O -C -CQ-N    1    0.2        180.               3.
O -C -CH-N    1    0.1        180.               3.
O -C -CZ-N    1    0.1        180.               3.
O -C -CH-C2   1    0.1        180.               3.
O -C -CH-CQ   1    0.1        180.               3.
O -C -CZ-C2   1    0.1        180.               3.
O -C -CZ-CQ   1    0.1        180.               3.
O -C -CH-CH   1    0.1        180.               3.
O -C -CH-CZ   1    0.1        180.               3.
O -C -CZ-CH   1    0.1        180.               3.
O -C -CZ-CZ   1    0.1        180.               3.
HC-CT-C -O    1    0.067      180.               3.
CT-CT-C -O    1    0.067      180.               3.
N -CT-C -O    1    0.067      180.               3.
H -N -C -O    1    2.5        180.              -2.
H -N -C -O    1    0.65         0.               1.
C2-S -S -C2   1    3.5          0.              -2.
C2-S -S -C2   1    0.6          0.               3.
C2-S -S -CQ   1    3.5          0.              -2.
C2-S -S -CQ   1    0.6          0.               3.
CQ-S -S -CQ   1    3.5          0.              -2.
CQ-S -S -CQ   1    0.6          0.               3.
C3-S -S -C3   1    3.5          0.              -2.
C3-S -S -C3   1    0.6          0.              3.
C3-S -S -CV   1    3.5          0.              -2.
C3-S -S -CV   1    0.6          0.              3.
CV-S -S -CV   1    3.5          0.              -2.
CV-S -S -CV   1    0.6          0.              3.
C3-S -S -CW   1    3.5          0.              -2.
C3-S -S -CW   1    0.6          0.              3.
CW-S -S -CW   1    3.5          0.              -2.
CW-S -S -CW   1    0.6          0.              3.
CV-S -S -CW   1    3.5          0.              -2.
CV-S -S -CW   1    0.6          0.              3.
OS-CH-CH-OS   1    0.5          0.               -3.
OS-CH-CH-OS   1    0.5          0.               2.
OS-CH-CZ-OS   1    0.5          0.               -3.
OS-CH-CZ-OS   1    0.5          0.               2.
OS-CZ-CH-OS   1    0.5          0.               -3.
OS-CZ-CH-OS   1    0.5          0.               2.
OS-CZ-CZ-OS   1    0.5          0.               -3.
OS-CZ-CZ-OS   1    0.5          0.               2.
OS-C2-CH-OS   1    1.0          0.               -3.
OS-C2-CH-OS   1    0.5          0.               2.
OS-CQ-CH-OS   1    1.0          0.               -3.
OS-CQ-CH-OS   1    0.5          0.               2.
OS-C2-CZ-OS   1    1.0          0.               -3.
OS-C2-CZ-OS   1    0.5          0.               2.
OS-CQ-CZ-OS   1    1.0          0.               -3.
OS-CQ-CZ-OS   1    0.5          0.               2.
OS-CH-CH-OH   1    0.5          0.               -3.
OS-CH-CH-OH   1    0.5          0.               2.
OS-CH-CZ-OH   1    0.5          0.               -3.
OS-CH-CZ-OH   1    0.5          0.               2.
OS-CZ-CH-OH   1    0.5          0.               -3.
OS-CZ-CH-OH   1    0.5          0.               2.
OS-CZ-CZ-OH   1    0.5          0.               -3.
OS-CZ-CZ-OH   1    0.5          0.               2.
OS-CH-C2-OH   1    1.0          0.               -3.
OS-CH-C2-OH   1    0.5          0.               2.
OS-CH-CQ-OH   1    1.0          0.               -3.
OS-CH-CQ-OH   1    0.5          0.               2.
OS-CZ-C2-OH   1    1.0          0.               -3.
OS-CZ-C2-OH   1    0.5          0.               2.
OS-CZ-CQ-OH   1    1.0          0.               -3.
OS-CZ-CQ-OH   1    0.5          0.               2.
OS-C2-CH-OH   1    1.0          0.               -3.
OS-C2-CH-OH   1    0.5          0.               2.
OS-CQ-CH-OH   1    1.0          0.               -3.
OS-CQ-CH-OH   1    0.5          0.               2.
OS-C2-CZ-OH   1    1.0          0.               -3.
OS-C2-CZ-OH   1    0.5          0.               2.
OS-CQ-CZ-OH   1    1.0          0.               -3.
OS-CQ-CZ-OH   1    0.5          0.               2.
OS-C2-C2-OH   1    2.0          0.               -3.
OS-C2-C2-OH   1    0.5          0.               2.
OS-C2-CQ-OH   1    2.0          0.               -3.
OS-C2-CQ-OH   1    0.5          0.               2.
OS-CQ-C2-OH   1    2.0          0.               -3.
OS-CQ-C2-OH   1    0.5          0.               2.
OS-CQ-CQ-OH   1    2.0          0.               -3.
OS-CQ-CQ-OH   1    0.5          0.               2.
OS-C2-C2-OS   1    2.0          0.               -3.
OS-C2-C2-OS   1    0.5          0.               2.
OS-C2-CQ-OS   1    2.0          0.               -3.
OS-C2-CQ-OS   1    0.5          0.               2.
OS-CQ-CQ-OS   1    2.0          0.               -3.
OS-CQ-CQ-OS   1    0.5          0.               2.
OH-CH-CH-OH   1    0.5          0.               -3.
OH-CH-CH-OH   1    0.5          0.               2.
OH-CH-CZ-OH   1    0.5          0.               -3.
OH-CH-CZ-OH   1    0.5          0.               2.
OH-CZ-CZ-OH   1    0.5          0.               -3.
OH-CZ-CZ-OH   1    0.5          0.               2.
OH-C2-C2-OH   1    2.0          0.               -3.
OH-C2-C2-OH   1    0.5          0.               2.
OH-C2-CQ-OH   1    2.0          0.               -3.
OH-C2-CQ-OH   1    0.5          0.               2.
OH-CQ-CQ-OH   1    2.0          0.               -3.
OH-CQ-CQ-OH   1    0.5          0.               2.
OH-C2-CH-OH   1    1.0          0.               -3.
OH-C2-CH-OH   1    0.5          0.               2.
OH-CQ-CH-OH   1    1.0          0.               -3.
OH-CQ-CH-OH   1    0.5          0.               2.
OH-C2-CZ-OH   1    1.0          0.               -3.
OH-C2-CZ-OH   1    0.5          0.               2.
OH-CQ-CZ-OH   1    1.0          0.               -3.
OH-CQ-CZ-OH   1    0.5          0.               2.
C2-OS-C2-C2   1    1.45         0.               -3.
C2-OS-C2-C2   1    0.10         0.               2.
C2-OS-C2-CQ   1    1.45         0.               -3.
C2-OS-C2-CQ   1    0.10         0.               2.
C2-OS-CQ-C2   1    1.45         0.               -3.
C2-OS-CQ-C2   1    0.10         0.               2.
CQ-OS-C2-C2   1    1.45         0.               -3.
CQ-OS-C2-C2   1    0.10         0.               2.
C2-OS-CQ-CQ   1    1.45         0.               -3.
C2-OS-CQ-CQ   1    0.10         0.               2.
CQ-OS-CQ-C2   1    1.45         0.               -3.
CQ-OS-CQ-C2   1    0.10         0.               2.
CQ-OS-C2-CQ   1    1.45         0.               -3.
CQ-OS-C2-CQ   1    0.10         0.               2.
CQ-OS-CQ-CQ   1    1.45         0.               -3.
CQ-OS-CQ-CQ   1    0.10         0.               2.
C3-OS-C2-C3   1    1.45         0.               -3.
C3-OS-C2-C3   1    0.10         0.               2.
C3-OS-C2-CV   1    1.45         0.               -3.
C3-OS-C2-CV   1    0.10         0.               2.
CV-OS-C2-C3   1    1.45         0.               -3.
CV-OS-C2-C3   1    0.10         0.               2.
CV-OS-C2-CV   1    1.45         0.               -3.
CV-OS-C2-CV   1    0.10         0.               2.
C3-OS-C2-CW   1    1.45         0.               -3.
C3-OS-C2-CW   1    0.10         0.               2.
CW-OS-C2-C3   1    1.45         0.               -3.
CW-OS-C2-C3   1    0.10         0.               2.
CW-OS-C2-CW   1    1.45         0.               -3.
CW-OS-C2-CW   1    0.10         0.               2.
CV-OS-C2-CW   1    1.45         0.               -3.
CV-OS-C2-CW   1    0.10         0.               2.
CW-OS-C2-CV   1    1.45         0.               -3.
CW-OS-C2-CV   1    0.10         0.               2.
CH-OS-CH-C2   1    0.725        0.               -3.
CH-OS-CH-C2   1    0.1          0.               2.
CZ-OS-CZ-C2   1    0.725        0.               -3.
CZ-OS-CZ-C2   1    0.1          0.               2.
CH-OS-CZ-C2   1    0.725        0.               -3.
CH-OS-CZ-C2   1    0.1          0.               2.
CZ-OS-CH-C2   1    0.725        0.               -3.
CZ-OS-CH-C2   1    0.1          0.               2.
C3-OS-CQ-C3   1    1.45         0.               -3.
C3-OS-CQ-C3   1    0.10         0.               2.
C3-OS-CQ-CV   1    1.45         0.               -3.
C3-OS-CQ-CV   1    0.10         0.               2.
CV-OS-CQ-C3   1    1.45         0.               -3.
CV-OS-CQ-C3   1    0.10         0.               2.
CV-OS-CQ-CV   1    1.45         0.               -3.
CV-OS-CQ-CV   1    0.10         0.               2.
C3-OS-CQ-CW   1    1.45         0.               -3.
C3-OS-CQ-CW   1    0.10         0.               2.
CW-OS-CQ-C3   1    1.45         0.               -3.
CW-OS-CQ-C3   1    0.10         0.               2.
CW-OS-CQ-CW   1    1.45         0.               -3.
CW-OS-CQ-CW   1    0.10         0.               2.
CV-OS-CQ-CW   1    1.45         0.               -3.
CV-OS-CQ-CW   1    0.10         0.               2.
CW-OS-CQ-CV   1    1.45         0.               -3.
CW-OS-CQ-CV   1    0.10         0.               2.
CH-OS-CH-CQ   1    0.725        0.               -3.
CH-OS-CH-CQ   1    0.1          0.               2.
CZ-OS-CZ-CQ   1    0.725        0.               -3.
CZ-OS-CZ-CQ   1    0.1          0.               2.
CH-OS-CZ-CQ   1    0.725        0.               -3.
CH-OS-CZ-CQ   1    0.1          0.               2.
CZ-OS-CH-CQ   1    0.725        0.               -3.
CZ-OS-CH-CQ   1    0.1          0.               2.
CH-OS-CH-CH   1    0.725        0.               -3.
CH-OS-CH-CH   1    0.1          0.               2.
CZ-OS-CZ-CH   1    0.725        0.               -3.
CZ-OS-CZ-CH   1    0.1          0.               2.
CH-OS-CZ-CZ   1    0.725        0.               -3.
CH-OS-CZ-CZ   1    0.1          0.               2.
CZ-OS-CH-CZ   1    0.725        0.               -3.
CZ-OS-CH-CZ   1    0.1          0.               2.
CZ-OS-CH-CH   1    0.725        0.               -3.
CZ-OS-CH-CH   1    0.1          0.               2.
CH-OS-CH-CZ   1    0.725        0.               -3.
CH-OS-CH-CZ   1    0.1          0.               2.
CH-OS-CZ-CH   1    0.725        0.               -3.
CH-OS-CZ-CH   1    0.1          0.               2.
CZ-OS-CZ-CZ   1    0.725        0.               -3.
CZ-OS-CZ-CZ   1    0.1          0.               2.
C2-OS-CH-C2   1    0.725        0.               -3.
C2-OS-CH-C2   1    0.1          0.               2.
C2-OS-CZ-C2   1    0.725        0.               -3.
C2-OS-CZ-C2   1    0.1          0.               2.
C2-OS-CH-CQ   1    0.725        0.               -3.
C2-OS-CH-CQ   1    0.1          0.               2.
C2-OS-CZ-CQ   1    0.725        0.               -3.
C2-OS-CZ-CQ   1    0.1          0.               2.
CQ-OS-CH-C2   1    0.725        0.               -3.
CQ-OS-CH-C2   1    0.1          0.               2.
CQ-OS-CZ-C2   1    0.725        0.               -3.
CQ-OS-CZ-C2   1    0.1          0.               2.
CQ-OS-CH-CQ   1    0.725        0.               -3.
CQ-OS-CH-CQ   1    0.1          0.               2.
CQ-OS-CZ-CQ   1    0.725        0.               -3.
CQ-OS-CZ-CQ   1    0.1          0.               2.
C2-OS-CH-C3   1    0.725        0.               -3.
C2-OS-CH-C3   1    0.1          0.               2.
CQ-OS-CH-C3   1    0.725        0.               -3.
CQ-OS-CH-C3   1    0.1          0.               2.
C2-OS-CZ-C3   1    0.725        0.               -3.
C2-OS-CZ-C3   1    0.1          0.               2.
CQ-OS-CZ-C3   1    0.725        0.               -3.
CQ-OS-CZ-C3   1    0.1          0.               2.
C2-OS-CH-CV   1    0.725        0.               -3.
C2-OS-CH-CV   1    0.1          0.               2.
CQ-OS-CH-CV   1    0.725        0.               -3.
CQ-OS-CH-CV   1    0.1          0.               2.
C2-OS-CZ-CV   1    0.725        0.               -3.
C2-OS-CZ-CV   1    0.1          0.               2.
CQ-OS-CZ-CV   1    0.725        0.               -3.
CQ-OS-CZ-CV   1    0.1          0.               2.
C2-OS-CH-CW   1    0.725        0.               -3.
C2-OS-CH-CW   1    0.1          0.               2.
CQ-OS-CH-CW   1    0.725        0.               -3.
CQ-OS-CH-CW   1    0.1          0.               2.
C2-OS-CZ-CW   1    0.725        0.               -3.
C2-OS-CZ-CW   1    0.1          0.               2.
CQ-OS-CZ-CW   1    0.725        0.               -3.
CQ-OS-CZ-CW   1    0.1          0.               2.
C3-OS-CH-C3   1    0.725        0.               -3.
C3-OS-CH-C3   1    0.1          0.               2.
C3-OS-CH-CV   1    0.725        0.               -3.
C3-OS-CH-CV   1    0.1          0.               2.
CV-OS-CH-C3   1    0.725        0.               -3.
CV-OS-CH-C3   1    0.1          0.               2.
CV-OS-CH-CV   1    0.725        0.               -3.
CV-OS-CH-CV   1    0.1          0.               2.
C3-OS-CH-CW   1    0.725        0.               -3.
C3-OS-CH-CW   1    0.1          0.               2.
CW-OS-CH-C3   1    0.725        0.               -3.
CW-OS-CH-C3   1    0.1          0.               2.
CW-OS-CH-CW   1    0.725        0.               -3.
CW-OS-CH-CW   1    0.1          0.               2.
CV-OS-CH-CW   1    0.725        0.               -3.
CV-OS-CH-CW   1    0.1          0.               2.
CW-OS-CH-CV   1    0.725        0.               -3.
CW-OS-CH-CV   1    0.1          0.               2.
C3-OS-CZ-C3   1    0.725        0.               -3.
C3-OS-CZ-C3   1    0.1          0.               2.
C3-OS-CZ-CV   1    0.725        0.               -3.
C3-OS-CZ-CV   1    0.1          0.               2.
CV-OS-CZ-C3   1    0.725        0.               -3.
CV-OS-CZ-C3   1    0.1          0.               2.
CV-OS-CZ-CV   1    0.725        0.               -3.
CV-OS-CZ-CV   1    0.1          0.               2.
C3-OS-CZ-CW   1    0.725        0.               -3.
C3-OS-CZ-CW   1    0.1          0.               2.
CW-OS-CZ-C3   1    0.725        0.               -3.
CW-OS-CZ-C3   1    0.1          0.               2.
CW-OS-CZ-CW   1    0.725        0.               -3.
CW-OS-CZ-CW   1    0.1          0.               2.
CV-OS-CZ-CW   1    0.725        0.               -3.
CV-OS-CZ-CW   1    0.1          0.               2.
CW-OS-CZ-CV   1    0.725        0.               -3.
CW-OS-CZ-CV   1    0.1          0.               2.
C2-OS-C2-C3   1    0.725        0.               -3.
C2-OS-C2-C3   1    0.1          0.               2.
C2-OS-CQ-C3   1    0.725        0.               -3.
C2-OS-CQ-C3   1    0.1          0.               2.
CQ-OS-C2-C3   1    0.725        0.               -3.
CQ-OS-C2-C3   1    0.1          0.               2.
CQ-OS-CQ-C3   1    0.725        0.               -3.
CQ-OS-CQ-C3   1    0.1          0.               2.
C2-OS-C2-CV   1    0.725        0.               -3.
C2-OS-C2-CV   1    0.1          0.               2.
C2-OS-CQ-CV   1    0.725        0.               -3.
C2-OS-CQ-CV   1    0.1          0.               2.
CQ-OS-C2-CV   1    0.725        0.               -3.
CQ-OS-C2-CV   1    0.1          0.               2.
CQ-OS-CQ-CV   1    0.725        0.               -3.
CQ-OS-CQ-CV   1    0.1          0.               2.
C2-OS-C2-CW   1    0.725        0.               -3.
C2-OS-C2-CW   1    0.1          0.               2.
C2-OS-CQ-CW   1    0.725        0.               -3.
C2-OS-CQ-CW   1    0.1          0.               2.
CQ-OS-C2-CW   1    0.725        0.               -3.
CQ-OS-C2-CW   1    0.1          0.               2.
CQ-OS-CQ-CW   1    0.725        0.               -3.
CQ-OS-CQ-CW   1    0.1          0.               2.
CH-OS-CH-N*   1    0.725        0.               -3.
CH-OS-CH-N*   1    0.000        0.               2.
CH-OS-CZ-N*   1    0.725        0.               -3.
CH-OS-CZ-N*   1    0.000        0.               2.
CZ-OS-CH-N*   1    0.725        0.               -3.
CZ-OS-CH-N*   1    0.000        0.               2.
CZ-OS-CZ-N*   1    0.725        0.               -3.
CZ-OS-CZ-N*   1    0.000        0.               2.
OH-P -OS-C2   1     .25         0.               -3.
OH-P -OS-C2   1     .75         0.               2.
OH-P -OS-CQ   1     .25         0.               -3.
OH-P -OS-CQ   1     .75         0.               2.
OH-P -OS-CH   1     .25         0.               -3.
OH-P -OS-CH   1     .75         0.               2.
OH-P -OS-CZ   1     .25         0.               -3.
OH-P -OS-CZ   1     .75         0.               2.
OS-P -OS-CH   1     .25         0.               -3.
OS-P -OS-CH   1     .75         0.               2.
OS-P -OS-CZ   1     .25         0.               -3.
OS-P -OS-CZ   1     .75         0.               2.
OS-P -OS-C2   1     .25         0.               -3.
OS-P -OS-C2   1     .75         0.               2.
OS-P -OS-CQ   1     .25         0.               -3.
OS-P -OS-CQ   1     .75         0.               2.
OS-P -OS-C3   1     .25         0.               -3.
OS-P -OS-C3   1     .75         0.               2.
OH-P -OS-C3   1     .25         0.               -3.
OH-P -OS-C3   1     .75         0.               2.
OS-P -OS-CV   1     .25         0.               -3.
OS-P -OS-CV   1     .75         0.               2.
OH-P -OS-CV   1     .25         0.               -3.
OH-P -OS-CV   1     .75         0.               2.
OS-P -OS-CW   1     .25         0.               -3.
OS-P -OS-CW   1     .75         0.               2.
OH-P -OS-CW   1     .25         0.               -3.
OH-P -OS-CW   1     .75         0.               2.
                                                   
X -CC-CC-X          0.0          180.          2.
X -X -NT-H2          1.0          180.          2.
X -CH-NT-C           14.0         180.0         3.
X -CZ-NT-C           14.0         180.0         3.
X -CH-N3-C           14.0         180.0         3.
X -CZ-N3-C           14.0         180.0         3.
X -CB-NO-X            0.0         180.0         2.
X -CB-NP-X            0.0         180.0         2.
X -CB-CC-X            0.0         180.0         2.
CH-CH-C -N3         7.0          180.          3.
CH-CZ-C -N3         7.0          180.          3.
CZ-CH-C -N3         7.0          180.          3.
CZ-CZ-C -N3         7.0          180.          3.
C2-CH-C -N3         7.0          180.          3.
CQ-CH-C -N3         7.0          180.          3.
C2-CZ-C -N3         7.0          180.          3.
CQ-CZ-C -N3         7.0          180.          3.
C3-CH-CA-C3         7.0          180.          3.
C3-CH-CA-CV         7.0          180.          3.
CV-CH-CA-C3         7.0          180.          3.
C3-CH-CA-CW         7.0          180.          3.
CW-CH-CA-C3         7.0          180.          3.
CV-CH-CA-CW         7.0          180.          3.
CW-CH-CA-CV         7.0          180.          3.
CV-CH-CA-CV         7.0          180.          3.
CW-CH-CA-CW         7.0          180.          3.
C3-CZ-CA-C3         7.0          180.          3.
C3-CZ-CA-CV         7.0          180.          3.
CV-CZ-CA-C3         7.0          180.          3.
C3-CZ-CA-CW         7.0          180.          3.
CW-CZ-CA-C3         7.0          180.          3.
CV-CZ-CA-CW         7.0          180.          3.
CW-CZ-CA-CV         7.0          180.          3.
CV-CZ-CA-CV         7.0          180.          3.
CW-CZ-CA-CW         7.0          180.          3.
X -C2-CH-X          14.0         180.          3.
X -CH-C2-X          14.0         180.          3.                                           !by KM Sep 27,'99 imp in PC (a5.0)
X -CQ-CH-X          14.0         180.          3.
X -C2-CZ-X          14.0         180.          3.
X -CZ-C2-X          14.0         180.          3.                                           !by KM Sep 27,'99 imp in AA (a5.0)
X -C3-CH-X          14.0         180.          3.                                           !by KM May 25,'99 imp in chol
X -CQ-CZ-X          14.0         180.          3.
X -CH-CH-X          14.0         180.          3.
X -CH-CT-X          14.0         180.          3.                                           !by KM May 25,'99 imp in chol
X -CH-CZ-X          14.0         180.          3.
X -CZ-CH-X          14.0         180.          3.                                           !by KM Sep 27,'99 imp in AA (a5.0)
X -CZ-CZ-X          14.0         180.          3.
X -X -N -H          1.0          180.          2.
X -X -NA-H          1.0          180.          2.
X -X -C -O          10.5         180.          2.
X -O2-C -O2         10.5         180.          2.
X -CH-N -C          14.          180.          3.
X -CZ-N -C          14.          180.          3.
X -H2-N -H2         1.0          180.          2.
X -H2-N2-H2         1.0          180.          2.      
X -N2-CA-N2         10.5         180.          2.
X -N2-C -N2         10.5         180.          2.
X -N2-C4-N2         10.5         180.          2.
X -CA-NA-X           7.0         180.0         2.
X -CH-N -C2         1.0          180.          2.
X -CH-N -CQ         1.0          180.          2.
X -CZ-N -C2         1.0          180.          2.
X -CZ-N -CQ         1.0          180.          2.
                                                 
                                                 
C2  CX
C   CM
CD  CE  CI  CJ  CY  CO
HO  H2  H3
N   N2  N*  NT  NP  NO
OH  W
S   SH  FE
          
STDU      RE
  H        1.00       .020
  HC       1.375      .038
  HO       1.00       .020
  H2       1.00       .020
  H3       1.00       .020
  HS       1.00       .020
  HW       1.00       .020
  OW       1.80       0.12
  OH       1.65       0.15
  OS       1.65       0.15
  O        1.6        0.20
  O2       1.6        0.20
  CT       1.80       0.06
  CH       1.85       0.09
  CZ       1.85       0.09
  C2       1.925      0.12
  CQ       1.925      0.12
  C3       2.00       0.15
  CV       2.00       0.15
  CW       2.00       0.15
  C        1.85       0.120
  C*       1.85       0.120
  CB       1.85       0.120
  CC       1.85       0.120
  CN       1.85       0.120
  CA       1.85       0.120
  C4       1.85       0.120
  CD       1.85        0.12
  CO       1.85        0.12
  CF       1.85        0.12
  CG       1.85        0.12
  CP       1.85        0.12
  N         1.75      0.16
  NA        1.75      0.16
  NB        1.75      0.16
  NC        1.75      0.16
  NT        1.85      0.12
  N3       1.85       0.08
  IM        2.00      0.30
  IP        1.60      0.05
  S        2.00       0.20
  SH       2.00       0.20
  P        2.10       0.20
  CU       1.2        0.05
  I        2.35       0.40
  LP       1.2        0.016
  ZN       1.85       0.06
                          
STUB      RE
  H        1.00       .020
  HC       1.375      .038
  HO       1.00       .020
  H2       1.00       .020
  H3       1.00       .020
  HI       1.00       .020
  HS       1.00       .020
  HW       1.00       .020
  OW       1.80       0.12
  OH       1.65       0.15
  OS       1.65       0.15
  O        1.6        0.20
  O2       1.6        0.20
  CH       2.385      0.049
  CZ       2.385      0.049
  C2       2.235      0.114
  C3       2.165      0.181
  CV       2.165      0.181
  CW       2.165      0.181
  C        1.85       0.120
  C*       1.85       0.120
  CB       1.85       0.120
  CC       1.85       0.120
  CN       1.85       0.120
  CA       1.85       0.120
  C4       1.85       0.120
  CD       1.85       0.12
  CO       1.85       0.12
  CF       1.85       0.12
  CG       1.85       0.12
  CP       1.85       0.12
  CT       1.80       0.06
  N        1.75       0.16
  NA       1.75       0.16
  NB       1.75       0.16
  NC       1.75       0.16
  NF       1.75       0.16
  NT       1.85       0.12
  N3       1.85       0.08
  IM       2.00       0.30
  IP       1.60       0.05
  S        2.00       0.20
  SH       2.00       0.20
  P        2.10       0.20
  CU       1.2        0.05
  I        2.35       0.40
  LP       1.2        0.016
  ZN       1.85       0.06
                          
OPLS      AC
  H        0.00       0.00
  HO       0.00       0.00
  H3       0.00       0.00
  HS       0.00       0.00
  HT       0.00       0.00
  H4       0.00       0.00
  HI       0.00       0.00                            ! Added MPG 10.06.'97
  OH       476600.0   569.3
  OS       361380.0   495.7
  O        380000.0   565.0
  O2       380000.0   565.0
  OT       582100.0   595.0
  O4       600000.0   610.0
  CH      2901000.0   963.5
  CT       284303.0   261.2                            ! Added MPG 6.10'95
  CZ      3393700.0  1042.1
  C2      5934600.0  1673.7
  CQ      4279000.0  1421.2
  C3      8171500.0  2286.9
  C4         3366.8    25.9
  CV      8801400.0  2482.1
  CW      6164700.0  2047.4
  C       3248100.0  1168.0
  CA      3402700.0  1223.6
  CD      3402700.0  1223.6
  CO      3402700.0  1223.6
  CP      4485400.0  1613.0
  CF      4485400.0  1613.0
  CC      4485400.0  1613.0
  CN      4485400.0  1613.0
  CG      4485400.0  1613.0
  C*      4485400.0  1613.0
  CB      4485400.0  1613.0
  N        944300.0   801.3
  NN       944300.0   801.3
  NA       944300.0   801.3
  NB       944300.0   801.3
  NK        20648.1    15.1                              ! Added by KM Feb '99
  N2       944300.0   801.3
  N3       944300.0   801.3
  IM      5033164.8  2457.6
  S       4006300.0  2001.6
  P       7113043.3  2667.0
  M4            0.0     0.0
  ZN       395000.0   307.9
  LP          584.3     6.1                              ! Added MPG 17.06.'97
                           
END
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I've attached the oplsparm file which seems to be the most recent.


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 from jorgenson         UNITED ATOM FORCE FIELD FOR DNA AND PROTEINS
BR 79.90
C  12.01
CA 12.01                  M.P-G. originally CA was 13.02, changed to 12.01 (sp2 u.a. C with one substituent), 15.03.'96
CB 12.01
CC 12.01                  ?
CD 13.02                  ?
CE 13.02
CF 13.02
CH 13.02
CJ 13.02                    M.P.-G. origin. CJ was 12.01, changed to 13.02 (sp2 u.a. C with 1 hydrogen, Quin. ring), 6.03.'96
CO 13.02                     M.P.-G. own definition (sp2 carbon with one hydrogen like in POPC) March, '95
CZ 13.02                    OPLS (JTR, 12/11/85)
C2 14.03
CQ 14.03                    OPLS (JTR 12-11-85)
C3 15.03
CV 15.03                  OPLS (JTR 12-11-85)
CW 15.03                  OPLS (JTR 12-11-85)
C* 12.01
CT 12.01
CY 12.01
CX 12.01
CK 12.01
CI 12.01
CM 12.01
CN 12.01
CG 12.01
CP 12.01
C4 12.01                  OPLS (JTR 09-29-86), central in arg
CL 35.45
F  19.00
H  3.016
HC 3.016
HO 3.016
HT 3.016
H4 3.016
HS 3.016
HW 3.016
H2 3.016
H3 3.016
HI 3.016                  Added MPG, 10.06.'97
I  126.9
IM 35.45                  ASSUMED TO BE CL-
IP 131.0                  ASSUMED TO BE NA+(H2O)6
M1 999.                     UNDEFINED
M2 999.                     UNDEFINED
N  14.01
NF 14.01                   Added as N10 in FARM, M.P.-G., 23.III '97
NA 14.01
NB 14.01
NC 14.01
NT 14.01
N2 14.01
N3 14.01
N* 14.01
NP 14.01
NO 14.01
NN 14.01
NK 22.99
O  16.00
OT 16.00
O4 16.00
OW 16.
W  16.
OH 16.00
OM 16.00
OS 16.00
O2 16.00
P  30.97
S  32.06
SH 32.06
SF 32.06
FE 55.85
S* 32.06
CU 63.55
LP 12.00                                               WHY?
M4 12.00                                               WHY?
ZN 65.38
        
NOT USED      
CB-C3 300.        1.51        HEME
CB-CV 300.        1.51        HEME      OPLS (JTR 12-11-85)
CB-CW 300.        1.51        HEME      OPLS (JTR 12-11-85)
FE-W   70.        2.01        HEME
CC-NO 180.        1.38        HEME
CC-NP 180.        1.38        HEME
FE-NO  70.        2.00        HEME
FE-NP  70.        2.00        HEME
NB-FE  70.        2.05        HEME
CB-C2 450.        1.51        HEME
CB-CT 450.        1.51        M.P.G. 07.10.1995, by analogy with CB-C2 and CB-C3, for cholesterol
CB-CQ 450.        1.51        HEME      OPLS (JTR 12-11-85)
CB-CC 460.        1.44        HEME
CC-CD 250.        1.40        HEME
CB-CY 450.        1.51        HEME
CY-CX 450.        1.35        HEME
LP-S  600.       0.679
LP-SH 600.       0.679
C -CB 447.       1.419        GUA
C -CD 469.       1.40         TYR
C -CH 317.       1.522        AA
C -CZ 317.       1.522        AA, OPLS  (JTR 12/11/85)
C -CJ 410.       1.444        URA
C -CM 410.       1.444        THY
C -CT 317.       1.522
C -C2 317.       1.522        GLY,ASP,GLU
C -CQ 317.       1.522        GLY,ASP,GLU  OPLS (JTR 12-11-85)
C -C3 317.       1.522        END
C -CV 317.       1.522        END   OPLS (JTR 12-11-85)
C -CW 317.       1.522        END   OPLS (JTR 12-11-85)
C -N  490.       1.335        AA
C -N2 490.       1.335        AA  (like in ASN, JACS '84; MPG, 17.06.'97) 
C -NA 418.       1.388        URAGUA
C4-N2 481.       1.340        ARG  OPLS (JTR 09-22-86)
C -NC 457.       1.358        CYT
C -N* 424.       1.383        CYT,URA
C -O  570.       1.229        URAGUA,CYT,AA
C -OS 363.       1.338                          M.P.-G. 09/08/1991
C -C  540.       1.332                          M.P.-G. 11/06/1993
CB-CJ 536.       1.350        M.P.-G. 07/10/1995 aver.of C=C, CB=CB, CJ=CJ, for cholesterol
CJ-C2 450.       1.510        M.P.-G. 07.10.1995, by analogy with CB-C2, for cholesterol
CO-CO 540.       1.340              M.P.-G. own definition (sp2carbon with 1 hydrogen like in POPC) March, '95
C -CO 540.       1.340              M.P.-G. own definition (two sp2 carbons with 1 hydrogen like in Quinone) March, '98
CO-C2 317.       1.530              M.P.-G. own definition (sp2carbon with 1 hydrogen like in POPC) March, '95
C -OH 450.       1.364        TYR
CA-OH 450.       1.364        TYR OPLS (JTR 10-25-86)
C -O2 656.       1.25         GLU,ASP
CA-CB 469.       1.404        ADE
CA-CD 469.       1.40         PHE,TYR
CA-CA 469.       1.40         M.P-G., by analogy to CD-CA and CD-CD, 15.03.'95
C -CA 469.       1.40         M.P-G., by analogy to C -CD and CA-CD, 15.03.'96
CA-CJ 427.       1.433        CYT
CA-C2 317.       1.51         PHE,TYR
CA-C3 317.       1.51         M.P-G. by analogy to CA-C2, 15.03. '95
CA-CQ 317.       1.51         PHE,TYR  OPLS (JTR 12-11-85)
CA-NA 427.       1.381        GUA
CA-NC 483.       1.339        ADE,GUA,CYT
CA-N2 481.       1.340        ARG
CB-CB 520.       1.370        ADE,GUA
CB-CD 469.       1.40         TRP
CB-CN 447.       1.419        TRP
CB-C* 388.       1.459        TRP
CB-NB 414.       1.391        ADE,GUA,HIS
CB-NC 461.       1.354        ADE,GUA
CB-N* 436.       1.374        ADE,GUA
CC-CF 512.       1.375        HIS
CC-CG 518.       1.371        HIS
CC-C2 317.       1.504        HIS
CC-CQ 317.       1.504        HIS   OPLS (JTR 12-11-85)
CC-NA 422.       1.385        HIS
CC-NB 410.       1.394        ADE,GUA,HIS
CD-CD 469.       1.40         TRP,TYR,PHE
CD-CN 469.       1.40         TRP
CE-NB 529.       1.304        ADE,GUA
C -NF 529.       1.304        by analogu with CE-NB; M.P.-G., 23.III '97 (for FARM)
CE-N* 440.       1.371        ADE,GUA
CF-NB 410.       1.394        ADE,GUA,HIS
CG-NA 427.       1.381        TRP,HIS
CG-C* 546.       1.352        TRP
CN-NA 428.       1.38         TRP
CH-CH 260.       1.526        SUG(as in CH-C2),ILE
CH-CZ 260.       1.526        SUG(as in CH-C2),ILE  OPLS (JTR 12/11/85)
CZ-CZ 260.       1.526        SUG(as in CH-C2),ILE  OPLS (JTR 12/11/85)
CH-C2 260.       1.526        AA,SUG
CH-CQ 260.       1.526        AA,SUG  OPLS (JTR 12-11-85)
CZ-C2 260.       1.526        AA,SUG   OPLS (JTR 12/11/85)
CZ-CQ 260.       1.526        AA,SUG   OPLS (JTR 12/11/85)
CH-C3 260.       1.526        ALA
CH-CV 260.       1.526        ALA   OPLS (JTR 12-11-85)
CH-CW 260.       1.526        ALA  OPLS (JTR 12-11-85)
CZ-C3 260.       1.526        ALA   OPLS (JTR 12/11/85)
CZ-CV 260.       1.526        ALA   OPLS (JTR 12/11/85)
CZ-CW 260.       1.526        ALA   OPLS (JTR 12/11/85)
CH-N  337.       1.449        AA
CZ-N  337.       1.449        AA    OPLS (JTR 12/11/85)
CH-NT 367.       1.471        AA
CZ-NT 367.       1.471        AA      OPLS (JTR 12/11/85)
CH-N* 337.       1.475        ADE,GUA,CYT,URA
CZ-N* 337.       1.475        ADE,GUA,CYT,URA  OPLS (JTR 12/11/85)
CH-OH 386.       1.425        RSUG,THR
CZ-OH 386.       1.425        RSUG,THR   OPLS (JTR 12/11/85)
CH-OS 320.       1.425        SUG
CZ-OS 320.       1.425        SUG      OPLS (JTR 12/11/85)
CI-NC 502.       1.324        ADE
CJ-CJ 549.       1.350        URA,CYT
CJ-CM 560.       1.343        THY
CM-CM 549.       1.350        Like in Quinone, by analogy with CJ-CJ, M.P.-G., 6.03.'96
CJ-N* 448.       1.365        URA,CYT
CP-NA 477.       1.343        HIS
CP-NB 488.       1.335        HIS(MOD)
CT-CT 310.       1.526
CT-C3 290.       1.526        M.P.G. 07.10.1995, aver.of CT-CT and C2-C2, for cholesterol
CT-C2 290.       1.526        M.P.G. 07.10.1995, aver.of CT-CT and C2-C2, for cholesterol
CT-CH 290.       1.526        M.P.G. 07.10.1995, aver.of CT-CT and C2-C2, for cholesterol
CT-N  337.       1.449
CT-HC 331.       1.09
C2-C2 260.       1.526        AA(OL)
C2-CQ 260.       1.526        AA(OL) OPLS (JTR 12-11-85)
CQ-CQ 260.       1.526        AA(OL) OPLS (JTR 12-11-85)
C2-C3 260.       1.526        ILE(OL)
C2-CV 260.       1.526        ILE(OL)  OPLS (JTR 12-11-85)
C2-CW 260.       1.526        ILE(OL) OPLS (JTR 12-11-85)
CQ-C3 260.       1.526        ILE(OL)  OPLS (JTR 12-11-85)
CQ-CV 260.       1.526        ILE(OL)  OPLS (JTR 12-11-85)
CQ-CW 260.       1.526        ILE(OL)  OPLS (JTR 12-11-85)
C2-N2 337.       1.463        ARG(OL)
CQ-N2 337.       1.463        ARG(OL)  OPLS (JTR 12-11-85)
C3-N2 337.       1.463        ARG(OL)
CV-N2 337.       1.463        ARG(OL)  OPLS (JTR 12-11-85)
CW-N2 337.       1.463        ARG(OL)  OPLS (JTR 12-11-85)
C2-C* 317.       1.495        TRP(OL)
CQ-C* 317.       1.495        TRP(OL)  OPLS (JTR 12-11-85)
C2-N  337.       1.449        GLY(OL)
CQ-N  337.       1.449        GLY(OL)  OPLS (JTR 12-11-85)
C2-NT 367.       1.471        GLY
CQ-NT 367.       1.471        GLY   OPLS (JTR 12-11-85)
C3-N3 367.       1.471
CV-N3 367.       1.471        OPLS (JTR 12-11-85)
CW-N3 367.       1.471        OPLS (JTR 12-11-85)
C2-N3 367.       1.471        LYS(OL)
CQ-N3 367.       1.471        LYS(OL) OPLS (JTR 12-11-85)
CH-N3 367.       1.471        LYS(OL)
CZ-N3 367.       1.471        LYS(OL)    OPLS (JTR 12/11/85)
C2-OS 320.       1.425         SUG(OL)
CT-OS 320.       1.425         by analogy to C2-OS, M.P.-G., 23.III '97 (for FARM)
NF-OS 320.       1.425         by analogy to C2-OS, M.P.-G., 23.III '97 (for FARM)
CQ-OS 320.       1.425         SUG(OL)  OPLS (JTR 12-11-85)
C2-OH 386.       1.425         SUG(OL),SER
CQ-OH 386.       1.425         SUG(OL),SER  OPLS (JTR 12-11-85)
C3-OH 386.       1.425         SUG(OL),SER
CT-OH 386.       1.425         by analogy to C2-OH, M.P.-G., 27.III '97
CV-OH 386.       1.425         SUG(OL),SER OPLS (JTR 12-11-85)
CW-OH 386.       1.425         SUG(OL),SER OPLS (JTR 12-11-85)
C2-S  222.       1.81         CYX(OL)
CQ-S  222.       1.81         CYX(OL)   OPLS (JTR 12-11-85)
C2-SH 222.       1.81         CYS(OL)
CQ-SH 222.       1.81         CYS(OL)  OPLS (JTR 12-11-85)
C3-SH 222.       1.81         CYS(OL)
C3-S  222.       1.81         MET(OL)
C -S  235.       1.778        M.P.-G. for PAL in V2 molecule (from Gdansk) 03.02.1998 
C3-CM 317.       1.51        THY(use std C-C)
C2-CM 317.       1.51        M.P.-G., like in Quinone, by analogy with C3-CM, 6.03.'96
C3-N  337.       1.449        TEST!!!!
C3-N* 337.       1.475        9 methyl bases
C3-OS 320.       1.425          DMP
CV-SH 222.       1.81         CYS(OL)
CV-S  222.       1.81         MET(OL)
CV-CM 317.       1.51        THY(use std C-C)
CV-N  337.       1.449        TEST!!!!
CV-N* 337.       1.475        9 methyl bases
CV-OS 320.       1.425          DMP
CW-SH 222.       1.81         CYS(OL)
CW-S  222.       1.81         MET(OL)
CW-CM 317.       1.51        THY(use std C-C)
CW-N  337.       1.449        TEST!!!!
CW-N* 337.       1.475        9 methyl bases
CW-OS 320.       1.425          DMP
H -N  434.       1.01         AA
H -N2 434.       1.01         URA,GUA,HIS
H -NA 434.       1.01         URA,GUA,HIS
O -NN 576.       1.16                                       M.P.-G., from cff91, March '95 (for NO)
HO-OS 553.       0.96         SUG(OL)
HO-OH 553.       0.96         SUG(OL)
HW-OW 6000.      0.9572       TIP3P MODEL OPLS (JTR 12-11-85)
HW-HW 5530.      1.5136                                     M.P-G. SEP.'91
HT-HT 5530.      1.5136                                     M.P-G. SEP.'91
HT-OT 6000.      0.9572       TIP3P MODEL OPLS (JTR 12-11-85)
H4-O4 6000.      0.9572       TIP4P MODEL OPLS (JTR 12-11-85)
M4-O4 6000.      0.15         TIP4P MODEL OPLS (JTR 12-11-85)
H2-N  434.       1.01         AA
H2-N2 434.       1.01         ADE,GUA,CYT,GLN,ASN,ARG
H3-N2 434.       1.01         ADE,GUA,CYT,GLN,ASN,ARG
H2-NT 434.       1.01         AA(END)
H3-N3 434.       1.01         LYS(OL)
HS-SH 274.       1.336        CYS(OL)
OS-P  230.       1.61          SUG(OL)
O2-P  525.       1.48          SUG(OL)
OH-P  230.       1.61          SUG(OL)
S -S  166.       2.038        CYX(OL)  SCHERAGA

CP-NB-FE   130.        124.8       HEME
NB-FE-W     30.        180.0       HEME
NP-FE-W     30.         90.0       HEME
NO-FE-W     30.         90.0       HEME
CF-NB-FE   130.        124.8       HEME
NB-FE-NP    55.         90.0       HEME
NB-FE-NO    55.         90.0       HEME
FE-NP-CC    50.        127.3       HEME
FE-NO-CC    50.        127.3       HEME
NP-CC-CD    70.        125.5       HEME
NO-CC-CD    70.        125.5       HEME
NP-CC-CB    70.        110.3       HEME
NO-CC-CB    70.        110.3       HEME
NP-FE-NO    55.         90.0       HEME
NP-FE-NP     0.        180.0       HEME
NB-FE-NB     0.        180.0       HEME
NO-FE-NO     0.        180.0       HEME
CC-CB-C2    70.        126.5       HEME
CC-CB-CQ    70.        126.5       HEME    OPLS (JTR 12-11-85)
CC-CB-CB    80.        107.0       HEME
CC-NP-CC    50.        105.4       HEME
CC-NO-CC    50.        105.4       HEME
CC-CD-CC    70.        124.4       HEME
CB-C2-C2    46.5       112.0       HEME
CB-C2-CH    46.5       112.0       M.P.-G. 07.10.1995, by analogy to CB-C2-C2, for cholesterol
CB-CT-CH    46.5       112.0       M.P.-G. 07.10.1995, by analogy to CB-C2-C2, for cholesterol
CB-CT-C2    46.5       112.0       M.P.-G. 07.10.1995, by analogy to CB-C2-C2, for cholesterol
CB-CT-C3    46.5       112.0       M.P.-G. 07.10.1995, by analogy to CB-C2-C2, for cholesterol
CJ-C2-CH    46.5       112.0       M.P.-G. 07.10.1995, by analogy to CB-C2-C2, for cholesterol
CB-CQ-C2    46.5       112.0       HEME  OPLS (JTR 12-11-85)
CB-C2-CQ    46.5       112.0       HEME  OPLS (JTR 12-11-85)
CB-CQ-CQ    46.5       112.0       HEME  OPLS (JTR 12-11-85)
CB-CB-C3    70.        126.5       HEME
CB-CB-CV    70.        126.5       HEME  OPLS (JTR 12-11-85)
CB-CB-CW    70.        126.5       HEME  OPLS (JTR 12-11-85)
CB-CC-CD    70.        124.2       HEME
C3-CB-CC    70.        126.5       HEME
CV-CB-CC    70.        126.5       HEME  OPLS (JTR 12-11-85)
CW-CB-CC    70.        126.5       HEME  OPLS (JTR 12-11-85)
CB-CB-CY    70.        120.0       HEME
C2-CB-CB    70.        126.5       HEME
C2-CJ-CB    70.        126.5       M.P.-G. 07.10.1995, by analogy to C2-CB-CB, for cholesterol
C2-CB-CJ    70.        126.5       M.P.-G. 07.10.1995, by analogy to C2-CB-CB, for cholesterol
C3-CB-CJ    70.        126.5       M.P.-G. 07.10.1995, by analogy to C2-CB-CB, for cholesterol
C3-CJ-CB    70.        126.5       M.P.-G. 07.10.1995, by analogy to C2-CB-CB, for cholesterol
CT-CJ-CB    70.        126.5       M.P.-G. 07.10.1995, by analogy to C2-CB-CB, for cholesterol
CT-CB-CJ    70.        126.5       M.P.-G. 07.10.1995, by analogy to C2-CB-CB, for cholesterol
CT-CB-C2    80.        120.4       M.P.-G. 07.10.1995, by analogy to CT-C -O,  for cholesterol
CQ-CB-CB    70.        126.5       HEME  OPLS (JTR 12-11-85)
CB-CY-CX    50.        120.0       HEME
CY-CB-CC    70.        120.0    END OF HEME ANGLES
C2-N2-H3    35.        118.4    DOHE END GROUP FOR PROTEINS
CQ-N2-H3    35.        118.4    SAME, OPLS (JTR 12-11-85)
CA-N2-H3    35.        120.0    DOHE END GROUP FOR PROTEINS
C4-N2-H3    35.        120.0    ARG OPLS (JTR 09-22-86)
H3-N2-H3    35.        120.0    DOHE END GROUP FOR PROTEINS
C2-C -OH    50.        115.0    DOHE END GROUP FOR PROTEINS
CQ-C -OH    50.        115.0    SAME, OPLS (JTR 12-11-85)
O -C -OH    80.        126.0    DOHE END GROUP FOR PROTEINS
LP-S -S    150.         96.7
LP-S -C2   150.         96.7
LP-S -CQ   150.         96.7        OPLS (JTR 12-11-85)
LP-S -C3   150.         96.7
LP-S -CV   150.         96.7        OPLS (JTR 12-11-85)
LP-S -CW   150.         96.7        OPLS (JTR 12-11-85)
LP-SH-C2   150.         96.7
LP-SH-CQ   150.         96.7         OPLS (JTR 12-11-85)
LP-SH-C3   150.         96.7
LP-SH-CV   150.         96.7        OPLS (JTR 12-11-85)
LP-SH-CW   150.         96.7       OPLS (JTR 12-11-85)
LP-SH-HS   150.         96.7
LP-S -LP     0.        160.0
LP-SH-LP     0.        160.0
HS-SH-HS    35.         92.07
CH-C2-S     50.        114.7      CYX            SCHERAGA  JPC 79,1428
C2-C -S     50.        114.1      M.P.-G. for PAL in V2 molecule (from Gdansk - modified) 03.02.1998 
C -C2-S     50.        114.1      M.P.-G. for PAL in V2 molecule (from Gdansk - modified) 03.02.1998 
CH-CQ-S     50.        114.7      CYX SCH JPC79,1428  OPLS (JTR 12-11-85
CZ-C2-S     50.        114.7      CYX SCHERAGA JPC79,1428 OPLS(JTR12/11/
CZ-CQ-S     50.        114.7      CYX SCHERAGA JPC79,1428 OPLS(JTR12/11/
CH-C2-SH    50.0       108.6      CYS
CH-CQ-SH    50.0       108.6      CYS OPLS (JTR 12-11-85)
CZ-C2-SH    50.0       108.6      CYS    OPLS (JTR 12/11/85)
CZ-CQ-SH    50.0       108.6      CYS    OPLS (JTR 12/11/85)
C2-C2-S     50.        114.7      MET            SCHERAGA  JPC 79,1428
C2-CQ-S     50.        114.7      MET ABOVE, OPLS (JTR 12-11-85)
CQ-C2-S     50.        114.7      MET ABOVE, OPLS (JTR 12-11-85)
CQ-CQ-S     50.        114.7      MET ABOVE,OPLS (JTR 12-11-85)
C2-S -C3    62.         98.9       MET(OL)
C2-S -C     62.         98.9       M.P.-G. for PAL in V2 molecule (from Gdansk - modified) 03.02.1998 
C2-S -CV    62.         98.9       MET(OL)  OPLS (JTR 12-11-85)
C2-S -CW    62.         98.9       MET(OL)  OPLS (JTR 12-11-85)
CQ-S -C3    62.         98.9       MET(OL) OPLS (JTR 12-11-85)
CQ-S -CV    62.         98.9       MET(OL) OPLS (JTR 12-11-85)
CQ-S -CW    62.         98.9       MET(OL) OPLS (JTR 12-11-85)
C2-S -S     68.        103.7      CYX(OL)        SCHERAGA  JPC 79,1428
CQ-S -S     68.        103.7      CYX(OL) ABOVE, OPLS (JTR 12-11-85)
C3-S -S     68.        103.7      CYX(OL)        SCHERAGA  JPC 79,1428
CV-S -S     68.        103.7      CYX(OL) ABOVE, OPLS (JTR 12-11-85)
CW-S -S     68.        103.7      CYX(OL) ABOVE, OPLS (JTR 12-11-85)
C2-SH-HS    44.         96.0        CYS(OL)
CQ-SH-HS    44.         96.0        CYS(OL)  OPLS (JTR 12-11-85)
C3-SH-HS    44.         96.0        CYS(OL)
CV-SH-HS    44.         96.0        CYS(OL) OPLS (JTR 12-11-85)
CW-SH-HS    44.         96.0        CYS(OL) OPLS (JTR 12-11-85)
CB-C -O     80.        128.8    GUA
CB-C -NA    70.        111.3    GUA
CD-C -OH    70.        120.     TYR(OL)        GELIN
CD-CA-OH    70.        120.     TYR(OL)   OPLS (JTR 10-25-86)
CJ-C -OH    70.        120.     TYR(OL)        (In analogy to CD-C -OH, for Quinones), March '98.
CM-C -OH    70.        120.     M.P-G., by analogy to CD-C -OH, for Quinones, March '98
CA-C -OH    70.        120.     M.P-G., by analogy to CD-C -OH, 15.03.'96
CD-C -CD    85.        120.     TYR(OL)         GELIN
CD-C -CA    85.        120.     M.P-G., by analogy to CD-C -CD, 15.03.'96
CA-C -CA    85.        120.     M.P-G., by analogy to CD-C -CD, 15.03.'96
CH-C -O     80.        120.4    AA(OL)
CZ-C -O     80.        120.4    AA(OL)    OPLS (JTR 12/11/85)
CH-C -OH    70.        115.     ACID(OL)        SCH JPC 79,2379
CZ-C -OH    70.        115.     ACID(OL) SCH JPC 79,2379 OPLS(JTR 12/11/
CH-C -O2    65.        117.     AA(OL)          SCH JPC 79,2379
CZ-C -O2    65.        117.     AA(OL)SCH JPC 79,2379 OPLS (JTR 12/11/85
CH-C -N     70.        116.6    AA(OL)
CH-C -N2    70.        116.6    AA(OL)   ! by analogy to CH-C -N , KM Feb 10 '99
CZ-C -N     70.        116.6    AA(OL)   OPLS (JTR 12/11/85)
CJ-C -O     80.        125.3    URA
CJ-C -NA    70.        114.1    URA
CM-C -O     80.        125.3    THY
CM-C -NA    70.        114.1    THY
CT-C -N     70.        116.6
CT-C -O     76.        123.5                    M.P.-G. MM3, 2-17-'92
C2-C -N     70.        116.6    GLY             GELIN
CQ-C -N     70.        116.6    GLY GELIN, OPLS (JTR 12-11-85)
CQ-C -N2    70.        116.6    AA (like in GLY, OPLS MPG 17.06.'97)
C2-C -O     80.        120.4    ASN(OL)         GELIN
CQ-C -O     80.        120.4    ASN(OL) GELIN, OPLS (JTR 12-11-85)
C2-C -O2    70.        117.    GLU(OL)          SCH JPC 79,2379
C2-C -OS    50.        115.0                                   S.Y.;M.P-G.'91
C2-C -C     36.        120.0                                   M.P.-G., from cff91, March '95
CQ-C -O2    70.        117.    GLU(OL) SCH JPC79,2379/ OPLS (JTR 12-11-8
C3-C -O2    70.        117.    GLU(OL)          SCH JPC 79,2379
C3-C -OS    50.        115.0                             by analogy;M.P-G.'92
C3-C -O     80.        120.4     ACET(OL)
C3-C -N     70.        116.6     ACET(OL)        BENEDETTI
CV-C -O2    70.        117.    GLU(OL)SCHJPC79,2379 OPLS (JTR 12-11-85)
CV-C -O     80.        120.4     ACET(OL) OPLS (JTR 12-11-85)
CV-C -N     70.        116.6     ACET(OL) BENEDETTI OPLS (JTR 12/11/85)
CW-C -O2    70.        117.    GLU(OL)SCHJPC79,2379 OPLS (JTR 12-11-85)
CW-C -O     80.        120.4     ACET(OL) OPLS (JTR 12-11-85)
CW-C -N     70.        116.6     ACET(OL) BENEDETTI OPLS (JTR 12/11/85)
N -C -O     80.        122.9    AA(OL)
N2-C -O     80.        122.9    AA (like in ASN, GLN, MPG 17.06.'97)
N*-C -O     80.        120.9    URA,CYT
NA-C -O     80.        120.6    URA(2),GUA
NA-C -N*    70.        115.4    URA
NC-C -O     80.        122.5    CYT
NC-C -N*    70.        118.6    CYT
O2-C -O2    80.        126.0     GLU(OL)      SCH JPC 79,2379
O2-C -OS    80.        126.0                                   S.Y.;M.P-G.'91
O -C -O     80.        126.0     GLU(OL)      SCH JPC 79,2379
O -C -S     80         122.7      M.P.-G. for PAL in V2 molecule (from Gdansk) 03.02.1998 
OS-C -O     72.        122.0                  M.P.-G. 09/08/1991
CB-CA-N2    70.        123.5    ADE
CB-CA-NC    70.        117.3    ADE
CD-CA-CD    85.        120.     PHE(OL)
CD-CA-C2    70.        120.     PHE(OL)
CA-CA-C3    70.        120.     M.P-G., by analogy with CD-CA-C2, 15.03.'96
C -CA-C3    70.        120.     M.P-G., by analogy with CD-CA-C2, 15.03.'96
C -CA-C2    70.        120.     M.P-G., by analogy with CD-CA-C2, 15.03.'96
CD-CA-CQ    70.        120.     PHE(OL) OPLS (JTR 12-11-85)
CJ-CA-N2    70.        120.1    CYT
CJ-CA-NC    70.        121.5    CYT
NC-CA-N2    70.        119.8    ADE,GUA
N2-CA-N2    70.        120.       ARG(OL)
N2-C4-N2    70.        120.       ARG(OL) OPLS (JTR 09-22-86)
NA-CA-NC    70.        123.3    GUA
NA-CA-N2    70.        116.0    GUA
C -CB-NB    70.        130.     GUA
C -CB-CB    85.        119.2    GUA
CA-CB-NB    70.        132.4    ADE
CA-CB-CB    85.        117.3    ADE
CB-CB-NC    70.        127.7    GUA,ADE
CB-CB-NB    70.        110.4    GUA,ADE
CB-CB-N*    70.        106.2    GUA,ADE
CD-CB-CN    85.        116.2     TRP
CD-CB-C*    85.        134.9     TRP(OL)
CN-CB-C*    85.        108.8     TRP(OL)
NC-CB-N*    70.        126.0    GUA,ADE
C2-CC-NA    70.        122.2     HIS(OL)
CQ-CC-NA    70.        122.2     HIS(OL), OPLS (JTR 12-11-85)
C2-CC-CF    70.        131.9     HIS(OL)
CQ-CC-CF    70.        131.9     HIS(OL), OPLS (JTR 12-11-85)
C2-CC-CG    70.        129.05    HIS(OL)
CQ-CC-CG    70.        129.05    HIS(OL), OPLS (JTR 12-11-85)
C2-CC-NB    70.        121.05    HIS(OL)
CQ-CC-NB    70.        121.05    HIS(OL), OPLS (JTR 12-11-85)
CG-CC-NB    70.        109.9     HIS(OL)
CF-CC-NA    70.        105.9     HIS(OL)
CG-CC-NA    70.        108.75    HIS(OL)
CA-CD-CD    85.        120.     PHE
CD-CD-CD    85.        120.     PHE(OL)
CD-CD-CN    85.        120.     TRP(OL)
CB-CD-CD    85.        120.      TRP(OL)
CD-CD-C     85.        120.     TYR(OL)
CD-CA-C     85.        120.     M.P-G., by analogy CD-CD-C, 15.03.'96
CA-CD-C     85.        120.     M.P-G., by analogy CD-CD-C, 15.03.'96
CA-CA-C     85.        120.     M.P-G., by analogy CD-CD-C, 15.03.'96
N*-CE-NB    70.        113.9    ADE,GUA
NB-CP-NA    70.        111.6    HIS(OL)
NA-CP-NA    70.        110.75    HISP(OL)
CC-CF-NB    70.        109.9     HIS(OL)
CC-CG-NA    70.        105.9     HIS(OL)
C*-CG-NA    70.        108.7     TRP(OL)
NC-CI-NC    70.        129.1    ADE
CA-CJ-CJ    85.        117.0    CYT
CJ-CJ-N*    70.        121.2    CYT
C -CJ-CJ    85.        120.7    URA
CJ-CJ-N*    70.        121.2    URA
CM-CJ-N*    70.        121.2    THY
C -CM-CJ    85.        120.7      THY
C -CM-CM    85.        120.7    M.P.-G., like in Quinone, by analogy with C -CJ-CJ, 6.03.'96
C -CJ-CM    85.        120.7    M.P.-G., like in Quinone, by analogy with C -CJ-CJ, 6.03.'96
C -CM-C3    85.        119.7      THY
C -CM-CV    85.        119.7      THY OPLS (JTR 12-11-85)
C -CM-CW    85.        119.7      THY OPLS (JTR 12-11-85)
CJ-CM-C3    85.        119.7      THY
CM-CM-C3    85.        119.7    M.P.-G., like in Quinone, by analogy with CJ-CM-C3, 6.03.'96
CJ-C -CM    85.        120.0    M.P.-G., like in Quinone, by analogy with CD-C -CD, 6.03.'96
CM-C -CM    85.        120.0    M.P.-G., like in Quinone, by analogy with CD-C -CD, 6.03.'96
CJ-CM-C2    70.        120.0    M.P.-G., like in Quinone, by analogy with CD-CA-C2, 6.03.'96
CJ-CM-C2    70.        120.0    M.P.-G., like in Quinone, by analogy with CD-CA-C2, 6.03.'96
CM-C2-CO    63.        114.0    M.P.-G., like in Quinone, by analogy with CA-C2-CH, 6.03.'96
C -CM-C2    85.        119.7    M.P.-G., like in Quinone, by analogy with C -CM-C3, 6.03.'96
C3-C -C3    80.0       120.0    M.P.-G., like in Quinone tail, by analogy with CO-CO-C2, 6.03.'96
C3-C -C2    80.0       120.0    M.P.-G., like in Quinone tail, by analogy with CO-CO-C2, 16.03.'96
CH-C -C2    80.0       120.0    M.P.-G., like in Quinone tail, by analogy with CO-CO-C2, 16.03.'96
C2-CO-C     80.0       120.0       M.P.-G. own definition (sp3-sp2-sp2 carbons like in Quinone tail) March, '98
C3-C -CO    80.0       120.0       M.P.-G. own definition (sp3-sp2-sp2 carbons like in Quinone tail) March, '98
C2-C -CO    80.0       120.0       M.P.-G. own definition (sp3-sp2-sp2 carbons like in Quinone tail) March, '98
CJ-CM-CV    85.        119.7      THY OPLS (JTR 12-11-85)
CJ-CM-CW    85.        119.7      THY OPLS (JTR 12-11-85)
CB-CN-CD    85.        122.7      TRP
CB-CN-NA    70.        104.4
CD-CN-NA    70.        132.8    TRP(OL)
CH-CH-C2    63.0       111.5      SUG,ILE
CH-CH-CQ    63.0       111.5      SUG,ILE OPLS (JTR 12-11-85)
CH-CZ-C2    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CH-CZ-CQ    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CZ-CH-C2    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CZ-CH-CQ    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CZ-CZ-C2    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CZ-CZ-CQ    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
C -CH-CH    63.0       111.1      ILE
C -CH-CZ    63.0       111.1      ILE   OPLS (JTR 12/11/85)
C -CZ-CH    63.0       111.1      ILE   OPLS (JTR 12/11/85)
C -CZ-CZ    63.0       111.1      ILE   OPLS (JTR 12/11/85)
C -CH-C2    63.0       111.1      AA
C -CH-CQ    63.0       111.1      AA OPLS (JTR 12-11-85)
C -CZ-C2    63.0       111.1      AA  OPLS (JTR 12/11/85)
C -CZ-CQ    63.0       111.1      AA  OPLS (JTR 12/11/85)
C -CH-C3    63.0       111.1      ALA
C -CH-CV    63.0       111.1      ALA OPLS (JTR 12-11-85)
C -CH-CW    63.0       111.1      ALA OPLS (JTR 12-11-85)
C -CZ-C3    63.0       111.1      ALA   OPLS (JTR 12/11/85)
C -CZ-CV    63.0       111.1      ALA   OPLS (JTR 12/11/85)
C -CZ-CW    63.0       111.1      ALA   OPLS (JTR 12/11/85)
C -CH-N     63.0       110.1      AA     WORK DONE ON 6/23/82
C -CZ-N     63.0       110.1      AA 6/23/82, OPLS (JTR 12/11/85)
C -CH-N3    63.0       110.1      AA     WORK DONE ON 6/23/82
C -CZ-N3    63.0       110.1      AA 6/23/82, OPLS (JTR 12/11/85)
CH-CH-C3    63.0       111.5      ILE
CH-CZ-C3    63.0       111.5      ILE   OPLS (JTR 12/11/85)
CZ-CH-C3    63.0       111.5      ILE   OPLS (JTR 12/11/85)
CZ-CZ-C3    63.0       111.5      ILE   OPLS (JTR 12/11/85)
CH-CH-CV    63.0       111.5      ILE   OPLS (JTR 12-11-85)
CH-CZ-CV    63.0       111.5      ILE   OPLS (JTR 12/11/85)
CZ-CH-CV    63.0       111.5      ILE   OPLS (JTR 12/11/85)
CZ-CZ-CV    63.0       111.5      ILE   OPLS (JTR 12/11/85)
CH-CH-CW    63.0       111.5      ILE   OPLS (JTR 12-11-85)
CH-CZ-CW    63.0       111.5      ILE   OPLS (JTR 12/11/85)
CZ-CH-CW    63.0       111.5      ILE   OPLS (JTR 12/11/85)
CZ-CZ-CW    63.0       111.5      ILE   OPLS (JTR 12/11/85)
CH-CH-N*    80.0       109.5      SUG
CH-CZ-N*    80.0       109.5      SUG  OPLS (JTR 12/11/85)
CZ-CH-N*    80.0       109.5      SUG  OPLS (JTR 12/11/85)
CZ-CZ-N*    80.0       109.5      SUG  OPLS (JTR 12/11/85)
CH-CH-C2    63.0       111.5      SUG,ILE
CH-CH-CQ    63.0       111.5      SUG,ILE  OPLS (JTR 12-11-85)
CH-CZ-C2    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CH-CZ-CQ    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CZ-CH-C2    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CZ-CH-CQ    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CZ-CZ-C2    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CZ-CZ-CQ    63.0       111.5      SUG,ILE  OPLS (JTR 12/11/85)
CH-CH-CH    63.0       111.5      SUG
CH-CH-CZ    63.0       111.5      SUG  OPLS (JTR 12/11/85)
CH-CZ-CH    63.0       111.5      SUG  OPLS (JTR 12/11/85)
CZ-CZ-CH    63.0       111.5      SUG  OPLS (JTR 12/11/85)
CZ-CH-CZ    63.0       111.5      SUG  OPLS (JTR 12/11/85)
CZ-CZ-CZ    63.0       111.5      SUG  OPLS (JTR 12/11/85)
CH-CH-OS    80.0       109.5      SUG
CH-CZ-OS    80.0       109.5      SUG  OPLS (JTR 12/11/85)
CZ-CH-OS    80.0       109.5      SUG  OPLS (JTR 12/11/85)
CZ-CZ-OS    80.0       109.5      SUG  OPLS (JTR 12/11/85)
CH-CH-OH    80.0       109.5      THR,end sugar
CH-CZ-OH    80.0       109.5      THR,end sugar  OPLS (JTR 12/11/85)
CZ-CH-OH    80.0       109.5      THR,end sugar  OPLS (JTR 12/11/85)
CZ-CZ-OH    80.0       109.5      THR,end sugar  OPLS (JTR 12/11/85)
N -CH-C2    80.0       109.7      ALA    JACS 94, 2657
N -CH-CQ    80.0       109.7      ALA JACS94,2657 OPLS (JTR 12-11-85)
N -CZ-C2    80.0       109.7      ALA JACS94,2657 OPLS (JTR 12/11/85)
N -CZ-CQ    80.0       109.7      ALA JACS94,2657 OPLS (JTR 12/11/85)
N -CH-CH    80.0       109.7      ILE    JACS 94, 2657
N -CH-CZ    80.0       109.7      ILE JACS94,2657 OPLS (JTR 12/11/85)
N -CZ-CH    80.0       109.7      ILE JACS94,2657 OPLS (JTR 12/11/85)
N -CZ-CZ    80.0       109.7      ILE JACS94,2657 OPLS (JTR 12/11/85)
C2-CH-C3    63.0       111.5      LEU
C2-CH-C2    63.0       111.5                                   S.Y.;M.P-G.'91
CQ-CH-C3    63.0       111.5      LEU OPLS (JTR 12-11-85)
C2-CZ-C3    63.0       111.5      LEU OPLS (JTR 12/11/85)
CQ-CZ-C3    63.0       111.5      LEU OPLS (JTR 12/11/85)
C2-CH-CV    63.0       111.5      LEU  OPLS (JTR 12-11-85)
CQ-CH-CV    63.0       111.5      LEU  OPLS (JTR 12-11-85)
C2-CZ-CV    63.0       111.5      LEU OPLS (JTR 12/11/85)
CQ-CZ-CV    63.0       111.5      LEU OPLS (JTR 12/11/85)
C2-CH-CW    63.0       111.5      LEU  OPLS (JTR 12-11-85)
CQ-CH-CW    63.0       111.5      LEU  OPLS (JTR 12-11-85)
C2-CZ-CW    63.0       111.5      LEU OPLS (JTR 12/11/85)
CQ-CZ-CW    63.0       111.5      LEU OPLS (JTR 12/11/85)
C2-CH-N*    80.0       109.5      SUG
CQ-CH-N*    80.0       109.5      SUG OPLS (JTR 12-11-85)
C2-CZ-N*    80.0       109.5      SUG OPLS (JTR 12/11/85)
CQ-CZ-N*    80.0       109.5      SUG OPLS (JTR 12/11/85)
C2-CH-OS    80.0       109.5      SUG
CQ-CH-OS    80.0       109.5      SUG OPLS (JTR 12-11-85)
C2-CZ-OS    80.0       109.5      SUG OPLS (JTR 12/11/85)
CQ-CZ-OS    80.0       109.5      SUG OPLS (JTR 12/11/85)
C2-CH-OH    80.0       109.5      SUG (END GROUP)
CQ-CH-OH    80.0       109.5      SUG (END GROUP) OPLS (JTR 12-11-85)
C2-CZ-OH    80.0       109.5      SUG (END GROUP) OPLS (JTR 12/11/85)
CQ-CZ-OH    80.0       109.5      SUG (END GROUP) OPLS (JTR 12/11/85)
C3-CH-OH    80.0       109.5      THR
CV-CH-OH    80.0       109.5      THR OPLS (JTR 12-11-85)
CW-CH-OH    80.0       109.5      THR OPLS (JTR 12-11-85)
C3-CZ-OH    80.0       109.5      THR OPLS (JTR 12/11/85)
CV-CZ-OH    80.0       109.5      THR OPLS (JTR 12/11/85)
CW-CZ-OH    80.0       109.5      THR OPLS (JTR 12/11/85)
C3-CH-C3    63.0       111.5      VAL
C3-CH-CV    63.0       111.5      VAL  OPLS (JTR 12-11-85)
C3-CH-CW    63.0       111.5      VAL  OPLS (JTR 12-11-85)
CV-CH-CW    63.0       111.5      VAL  OPLS (JTR 12-11-85)
CV-CH-CV    63.0       111.5      VAL  OPLS (JTR 12-11-85)
CW-CH-CW    63.0       111.5      VAL  OPLS (JTR 12-11-85)
C3-CZ-C3    63.0       111.5      VAL OPLS (JTR 12/11/85)
C3-CZ-CV    63.0       111.5      VAL  OPLS (JTR 12-11-85)
C3-CZ-CW    63.0       111.5      VAL  OPLS (JTR 12-11-85)
CV-CZ-CW    63.0       111.5      VAL  OPLS (JTR 12-11-85)
CV-CZ-CV    63.0       111.5      VAL  OPLS (JTR 12-11-85)
CW-CZ-CW    63.0       111.5      VAL  OPLS (JTR 12-11-85)
C3-CH-N     80.        109.5                 **
CV-CH-N     80.        109.5          ** OPLS (JTR 12-11-85)
CW-CH-N     80.        109.5          ** OPLS (JTR 12-11-85)
C3-CZ-N     80.        109.5          ** OPLS (JTR 12/11/85)
CV-CZ-N     80.        109.5          ** OPLS (JTR 12/11/85)
CW-CZ-N     80.        109.5          ** OPLS (JTR 12/11/85)
NT-CH-C     80.0       109.7      AA
NT-CZ-C     80.0       109.7      AA  OPLS (JTR 12/11/85)
NT-CH-C2    80.0       109.7      AA
NT-CH-CQ    80.0       109.7      AA  OPLS (JTR 12-11-85)
NT-CZ-C2    80.0       109.7      AA  OPLS (JTR 12/11/85)
NT-CZ-CQ    80.0       109.7      AA  OPLS (JTR 12/11/85)
NT-CH-C3    80.0       109.7      AA
NT-CH-CV    80.0       109.7      AA OPLS (JTR 12-11-85)
NT-CH-CW    80.0       109.7      AA OPLS (JTR 12-11-85)
NT-CZ-C3    80.0       109.7      AA  OPLS (JTR 12-11-85)
NT-CZ-CV    80.0       109.7      AA  OPLS (JTR 12-11-85)
NT-CZ-CW    80.0       109.7      AA  OPLS (JTR 12-11-85)
NT-CH-CH    80.0       109.7      AA
NT-CH-CZ    80.0       109.7      AA  OPLS (JTR 12-11-85)
NT-CZ-CH    80.0       109.7      AA  OPLS (JTR 12-11-85)
NT-CZ-CZ    80.0       109.7      AA  OPLS (JTR 12-11-85)
N3-CH-C2    80.0       109.7      AA     by analogy to NT-CH-C2
N3-CH-CQ    80.0       109.7      AA  ABOVE, OPLS (JTR 12-11-85)
N3-CZ-C2    80.0       109.7      AA  above, OPLS (JTR 12-11-85)
N3-CZ-CQ    80.0       109.7      AA  above, OPLS (JTR 12-11-85)
N*-CH-OS    80.0       109.5      SUG
N*-CZ-OS    80.0       109.5      SUG  OPLS (JTR 12-11-85)
CH-C2-C*    63.0       115.6      TRP(OL)
CH-CQ-C*    63.0       115.6      TRP(OL) OPLS (JTR 12-11-85)
CZ-C2-C*    63.0       115.6      TRP(OL) OPLS (JTR 12-11-85)
CZ-CQ-C*    63.0       115.6      TRP(OL) OPLS (JTR 12-11-85)
C2-C2-N3    80.0       111.2      LYS(OL)   JCP 76, 1439
C2-CQ-N3    80.0       111.2      LYS(OL),ABOVE, OPLS (JTR 12-11-85)
CQ-C2-N3    80.0       111.2      LYS(OL),ABOVE, OPLS (JTR 12-11-85)
CQ-CQ-N3    80.0       111.2      LYS(OL),ABOVE, OPLS (JTR 12-11-85)
CH-CH-N3    80.0       111.2      LYS(OL)   JCP 76, 1439
CH-CZ-N3    80.0       111.2      LYS(OL) JCP76,1439 OPLS (JTR 12-11-85)
CZ-CH-N3    80.0       111.2      LYS(OL) JCP76,1439 OPLS (JTR 12-11-85)
CZ-CZ-N3    80.0       111.2      LYS(OL) JCP76,1439 OPLS (JTR 12-11-85)
C -C2-C2    63.0       112.4      GLU
C -C2-CQ    63.0       112.4      GLU OPLS (JTR 12-11-85)
C -CQ-C2    63.0       112.4      GLU OPLS (JTR 12-11-85)
C -CQ-CQ    63.0       112.4      GLU OPLS (JTR 12-11-85)
C -C2-CH    63.0       112.4      ASP
C -CQ-CH    63.0       112.4      ASP OPLS (JTR 12-11-85)
C -C2-CZ    63.0       112.4      ASP OPLS (JTR 12-11-85)
C -CQ-CZ    63.0       112.4      ASP OPLS (JTR 12-11-85)
C -C2-N     80.0       110.3      GLY   WORK DONE ON 6/23/82
C -CQ-N     80.0       110.3      GLY ABOVE, OPLS (JTR 12-11-85)
CC-C2-CH    63.0       113.1      HIS(OL)
CC-CQ-CH    63.0       113.1      HIS(OL) OPLS (JTR 12-11-85)
CC-C2-CZ    63.0       113.1      HIS(OL) OPLS (JTR 12-11-85)
CC-CQ-CZ    63.0       113.1      HIS(OL) OPLS (JTR 12-11-85)
CH-C2-CA    63.        114.       PHE(OL)         SCH JPC  79,2379
CO-C2-CA    63.        114.       PHE(OL)  (M.P.-G., by analogy to CH-C2-CA, for Quinone) March '98
CH-CQ-CA    63.        114.       PHE(OL)SCHJPC79,2379 OPLS (JTR 12-11-8
CZ-C2-CA    63.        114.       PHE(OL) SCHJPC79,2379 OPLS (JTR 12-11-
CZ-CQ-CA    63.        114.       PHE(OL) SCHJPC79,2379 OPLS (JTR 12-11-
CH-C2-CH    63.0       112.4      SUG,LEU
CH-CQ-CH    63.0       112.4      SUG,LEU OPLS (JTR 12-11-85)
CH-C2-CZ    63.0       112.4      SUG,LEU OPLS (JTR 12-11-85)
CH-CQ-CZ    63.0       112.4      SUG,LEU OPLS (JTR 12-11-85)
CZ-C2-CZ    63.0       112.4      SUG,LEU OPLS (JTR 12-11-85)
CZ-CQ-CZ    63.0       112.4      SUG,LEU OPLS (JTR 12-11-85)
CH-C2-C2    63.0       112.4       MET
CH-C2-CQ    63.0       112.4       MET OPLS (JTR 12-11-85)
CH-CQ-C2    63.0       112.4       MET OPLS (JTR 12-11-85)
CH-CQ-CQ    63.0       112.4       MET OPLS (JTR 12-11-85)
CZ-C2-C2    63.0       112.4       MET OPLS (JTR 12-11-85)
CZ-CQ-C2    63.0       112.4       MET OPLS (JTR 12-11-85)
CZ-C2-CQ    63.0       112.4       MET OPLS (JTR 12-11-85)
CZ-CQ-CQ    63.0       112.4       MET OPLS (JTR 12-11-85)
CH-C2-C3    63.0       112.4      ILE
CH-C2-CV    63.0       112.4      ILE OPLS (JTR 12-11-85)
CH-C2-CW    63.0       112.4      ILE OPLS (JTR 12-11-85)
CH-CQ-C3    63.0       112.4      ILE OPLS (JTR 12-11-85)
CH-CQ-CV    63.0       112.4      ILE OPLS (JTR 12-11-85)
CH-CQ-CW    63.0       112.4      ILE OPLS (JTR 12-11-85)
CZ-C2-C3    63.0       112.4      ILE OPLS (JTR 12-11-85)
CZ-C2-CV    63.0       112.4      ILE OPLS (JTR 12-11-85)
CZ-C2-CW    63.0       112.4      ILE OPLS (JTR 12-11-85)
CZ-CQ-C3    63.0       112.4      ILE OPLS (JTR 12-11-85)
CZ-CQ-CV    63.0       112.4      ILE OPLS (JTR 12-11-85)
CZ-CQ-CW    63.0       112.4      ILE OPLS (JTR 12-11-85)
CH-C2-OH    80.0       109.5      SER,end sugar
CH-CQ-OH    80.0       109.5      SER,end sugar OPLS (JTR 12-11-85)
CZ-C2-OH    80.0       109.5      SER,end sugar OPLS (JTR 12-11-85)
CZ-CQ-OH    80.0       109.5      SER,end sugar OPLS (JTR 12-11-85)
CH-C2-OS    80.0       109.5      SUG
CH-CQ-OS    80.0       109.5      SUG OPLS (JTR 12-11-85)
CZ-C2-OS    80.0       109.5      SUG OPLS (JTR 12-11-85)
C3-C2-C2    63.0       112.4
CV-C2-C2    63.0       112.4      OPLS
CW-C2-C2    63.0       112.4      OPLS
C2-C2-C2    63.0       112.4      PRO,LYS
C2-CH-CT    63.0       111.5      M.P.-G. 07.10.1995, by analogy to CH-CH-C2, for cholesterol
C2-CT-C2    63.0       112.4      M.P.-G. 07.10.1995, by analogy to C2-C2-C2, for cholesterol
C2-CT-C3    63.0       112.4      M.P.-G. 07.10.1995, by analogy to C2-C2-C2, for cholesterol
CH-CH-CT    63.0       111.5      M.P.-G. 07.10.1995, by analogy to CH-CH-C2, for cholesterol
CH-CT-C2    63.0       111.5      M.P.-G. 07.10.1995, by analogy to CH-CH-C2, for cholesterol
CH-CT-C3    63.0       111.5      M.P.-G. 07.10.1995, by analogy to CH-CH-C2, for cholesterol
CH-CT-CH    63.0       111.5      KM 16.02.99, for cholesterol
CT-C2-C2    63.0       112.4      M.P.-G. 07.10.1995, by analogy to C2-C2-C2, for cholesterol
CT-C2-CH    63.0       112.4      M.P.-G. 07.10.1995, by analogy to C2-C2-C2, for cholesterol
C2-CO-CO    80.0       120.0       M.P.-G. own definition (sp2 carbon with 1 hydrogen like in POPC) March, '95
CO-C2-C2    63.0       112.4       M.P.-G. own definition (sp2 carbon with 1 hydrogen like in POPC) March, '95
C2-C2-CQ    63.0       112.4       PRO,LYS OPLS (JTR 12-11-85)
C2-CQ-C2    63.0       112.4       PRO,LYS OPLS (JTR 12-11-85)
C2-CQ-CQ    63.0       112.4       PRO,LYS OPLS (JTR 12-11-85)
CQ-CQ-C2    63.0       112.4       PRO,LYS OPLS (JTR 12-11-85)
CQ-C2-CQ    63.0       112.4       PRO,LYS OPLS (JTR 12-11-85)
CQ-CQ-CQ    63.0       112.4       PRO,LYS OPLS (JTR 12-11-85)
C2-C2-N     80.0       111.2       PRO JCP 76,1439
C2-CQ-N     80.0       111.2       PRO JCP 76,1439 OPLS (JTR 12-11-85)
CQ-C2-N     80.0       111.2       PRO JCP 76,1439 OPLS (JTR 12-11-85)
CQ-CQ-N     80.0       111.2       PRO JCP 76,1439 OPLS (JTR 12-11-85)
C2-C2-N2    80.0       111.2      ARG   JCP 76, 1439
C2-CQ-N2    80.0       111.2      ARG JCP 76,1439 OPLS (JTR 12-11-85)
CQ-C2-N2    80.0       111.2      ARG JCP 76,1439 OPLS (JTR 12-11-85)
CQ-CQ-N2    80.0       111.2      ARG JCP 76,1439 OPLS (JTR 12-11-85)
C2-C2-OS    80.0       109.5      THF fit
CT-CT-OS    80.0       109.5      by analogy to C2-C2-OS, M.P.-G., 23.III '97 (for FARM)
CT-OS-NF    80.0       109.5      by analogy to C2-C2-OS, M.P.-G., 23.III '97 (for FARM)
CT-CT-CT    40.0       109.5      From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
CT-CT-HC    35.0       109.5      From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
CT-CT-N     80.0       109.7      ALA    JACS 94, 2657 (as above, from parmallhb.dat F.F. 27.III '97. (for FARM))
HC-CT-HC    35.0       109.5      From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
HC-CT-N     35.0       109.5      From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
CT-CT-OH    50.0       109.5      From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
CT-OH-HO    55.0       108.5      From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
HC-CT-OH    35.0       109.5      From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
HC-CT-OS    35.0       109.5      SUG   From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
CT-OS-C     54.        109.9                    M.P.-G.  09/08/1991
OS-C -CT    58.        107.1                  M.P.-G. 09/08/1991
C2-C -OS    50.        115.0                                   S.Y.;M.P-G.'91
CT-C -O2    70.        117.    GLU(OL)          SCH JPC 79,2379
C -CT-HC    35.0       109.5      From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
C -CT-CT    63.0       111.1      AA  From parmallhb.dat F.F. M.P.-G.  27.III '97. (for FARM)
CT-C -CT    80.0       120.0      by analogy to CO-CO-C2, M.P.-G.27.III '97  (for FARM)
CT-C -NF    70.0       116.6      by analogy to CT-C -N, M.P.-G.27.III '97 (for FARM)
C2-CQ-OS    80.0       109.5      THF fit OPLS (JTR 12-11-85)
CQ-C2-OS    80.0       109.5      THF fit OPLS (JTR 12-11-85)
CQ-CQ-OS    80.0       109.5      THF fit OPLS (JTR 12-11-85)
C3-C2-OS    80.0       109.5       MEE
CV-C2-OS    80.0       109.5       MEE OPLS (JTR 12-11-85)
CW-C2-OS    80.0       109.5       MEE OPLS (JTR 12-11-85)
C3-CQ-OS    80.0       109.5       MEE OPLS (JTR 12-11-85)
CV-CQ-OS    80.0       109.5       MEE OPLS (JTR 12-11-85)
CW-CQ-OS    80.0       109.5       MEE OPLS (JTR 12-11-85)
NT-C2-C     80.0       111.2       GLY   JCP 76, 1439
NT-CQ-C     80.0       111.2       GLYJCP 76,1439 OPLS (JTR 12-11-85)
N3-C2-C     80.0       111.2       CHARGED N-TERM GLY (ANALOGY W/ABOVE)
N3-CQ-C     80.0       111.2       CHARGED N-TERM GLY (ANALOGY W/ABOVE)
NT-C2-C2    80.0       111.2       PRO   JCP 76, 1439
NT-C2-CQ    80.0       111.2       PROJCP76,1439 OPLS (JTR 12-11-85)
NT-CQ-C2    80.0       111.2       PROJCP76,1439 OPLS (JTR 12-11-85)
NT-CQ-CQ    80.0       111.2       PROJCP76,1439 OPLS (JTR 12-11-85)
CB-C*-C2    70.        128.6       TRP(OL)
CG-C*-CQ    70.        125.       TRP(OL) OPLS (JTR 12-11-85)
CG-C*-C2    70.        125.       TRP JACS 106,765,1985 (MPG, 17.06.'97)
CB-C*-CG    85.        106.4       TRP(OL)
C -N -H     35.        119.8      AA(OL)
C -N -CH    50.        121.9      AA(OL)
C -N -CZ    50.        121.9      AA(OL)  OPLS (JTR 12-11-85)
CH-N -H     38.        118.4      AA(OL)
CZ-N -H     38.        118.4      AA(OL) OPLS (JTR 12-11-85)
C -N -C2    50.        121.9      PRO(OL)
C -N -CQ    50.        121.9      PRO(OL) OPLS (JTR 12-11-85)
C -N -C3    50.        121.9      TEST!!!!!!!!
C -N -CV    50.        121.9      TEST!!!!!!!!  OPLS (JTR 12-11-85)
C -N -CW    50.        121.9      TEST!!!!!!!!  OPLS (JTR 12-11-85)
C -N -CT    50.        121.9
C2-N -H     38.        118.4      AA(OL)
CQ-N -H     38.        118.4      AA(OL) OPLS (JTR 12-11-85)
C3-N -H     38.        118.4      TEST!!!!!!!
CV-N -H     38.        118.4      TEST!!!!!!! OPLS (JTR 12-11-85)
CW-N -H     38.        118.4      TEST!!!!!!! OPLS (JTR 12-11-85)
CT-N -H     38.        118.4
CH-N -C2    50.        118.       PRO(OL)DETAR JACS 99,1232
CT-N -CT    50.        118.       by analogy with CH-N -C2. M.P.-G. 23.III '97 (for FARM)
CH-N -CQ    50.        118.       PRO(OL)above, OPLS (JTR 12-11-85)
CZ-N -C2    50.        118.       PRO(OL)above, OPLS (JTR 12-11-85)
CZ-N -CQ    50.        118.       PRO(OL)above, OPLS (JTR 12-11-85)
H -N -H     35.        120.       ADE,CYT,GUA,GLN,ASN     **
H3-N -H3    35.        120.       ADE,CYT,GUA,GLN,ASN     **
C -N -H2    35.        120.       GLN,ASN                 **
C -N2-H2    35.        120.       GLN,ASN            (MPG, 17.06.'97)
C -N*-CJ    70.        121.6      URA,CYT
C -N*-CH    70.        117.6      URA,CYT
C -N*-CZ    70.        117.6      URA,CYT OPLS (JTR 12-11-85)
CJ-N*-CH    70.        121.2      URA,CYT
CJ-N*-CZ    70.        121.2      URA,CYT OPLS (JTR 12-11-85)
CB-N*-CE    70.        105.4      GUA,ADE
CE-N*-C3    70.        128.8      Methylated purines
CE-N*-CV    70.        128.8      Methylated purines, OPLS (JTR 12-11-85
CE-N*-CW    70.        128.8      Methylated purines, OPLS (JTR 12-11-85
CE-N*-CH    70.        128.8      GUA,ADE
CE-N*-CZ    70.        128.8      GUA,ADE OPLS (JTR 12-11-85)
CB-N*-C3    70.        125.8      9 methylated guan,aden
CB-N*-CV    70.        125.8      9 me-gua,ade, OPLS (JTR 12-11-85)
CB-N*-CW    70.        125.8      9 me-gua,ade, OPLS (JTR 12-11-85)
CB-N*-CH    70.        125.8      GUA,ADE
CB-N*-CZ    70.        125.8      GUA,ADE OPLS (JTR 12-11-85)
C -NA-H     35.        116.8      GUA,URA(2)
C -NA-CA    70.        125.2      GUA
C -NA-C     70.        126.4      URA
CA-NA-H     35.        118.0      GUA
CC-NA-CP    70.        107.3       HIS(OL)
CC-NA-H     35.        126.35      HIS(OL)
CG-NA-H     35.        126.35      HIS(OL)
CN-NA-CG    70.        111.6      TRP(OL)
CN-NA-H     35.        124.2       TRP
CP-NA-CG    70.        107.3      HIS(OL)
CP-NA-H     35.        126.35      HIS(OL)
CB-NB-CE    70.        103.8      GUA,ADE
OS-NF-C     70.        110.0      Guess for FARN, M.P.-G. 27.III '97
CF-NB-CP    70.        105.3      HIS(OL)
CC-NB-CP    70.        105.3       HIS(OL)
C -NC-CA    70.        120.5      CYT
CA-NC-CI    70.        118.6      ADE
CA-NC-CB    70.        112.2      GUA
CB-NC-CI    70.        111.0      ADE
CA-N2-C2    50.        123.2       ARG(OL)
C4-N2-C2    50.        123.2       ARG(OL) OPLS (JTR 09-22-86)
CA-N2-CQ    50.        123.2       ARG(OL), OPLS (JTR 12-11-85)
CA-N2-C3    50.        123.2       ARG(OL)
CA-N2-CV    50.        123.2       ARG(OL), OPLS (JTR 12-11-85)
CA-N2-CW    50.        123.2       ARG(OL), OPLS (JTR 12-11-85)
CA-N2-H     35.        120.       ARG(OL)
CA-N2-H2    35.        120.       ADE,CYT,GUA,ARG
CA-N2-H3    35.        120.        ARG
C2-N2-H2    35.        118.4      ARG(OL)
CQ-N2-H2    35.        118.4      ARG(OL) OPLS (JTR 12-11-85)
C2-N2-H3    35.        118.4      ARG
CQ-N2-H3    35.        118.4      ARG OPLS (JTR 12-11-85)
C3-N2-H2    35.        118.4      ARG(OL)
CV-N2-H2    35.        118.4      ARG(OL), OPLS (JTR 12-11-85)
CW-N2-H2    35.        118.4      ARG(OL), OPLS (JTR 12-11-85)
H2-N2-H2    35.        120.       ADE,CYT,GUA,GLN,ASN,ARG
H3-N2-H3    35.        120.       ARG
C3-N3-H3    35.        109.5
CV-N3-H3    35.        109.5       OPLS (JTR 12-11-85)
CW-N3-H3    35.        109.5       OPLS (JTR 12-11-85)
C2-N3-H3    35.        109.5      LYS
CQ-N3-H3    35.        109.5      LYS OPLS (JTR 12-11-85)
CH-N3-H3    35.        109.5      LYS
CZ-N3-H3    35.        109.5      LYS OPLS (JTR 12-11-85)
H3-N3-H3    35.        109.5      LYS
C3-N3-C3    35.        109.5                             by analogy M.P-G.'91
C2-N3-C3    35.        109.5                                by analogy M.P-G.'91
C2-NT-H2    35.        109.5      AA
CQ-NT-H2    35.        109.5      AA OPLS (JTR 12-11-85)
CH-NT-H2    35.        109.5      GLY
CZ-NT-H2    35.        109.5      GLY OPLS (JTR 12-11-85)
H2-NT-H2    35.        109.5      AA(END)
HO-OH-HO    47.        104.5
HT-OT-HT   600.        104.52     TIP3P MODEL OPLS (JTR 12-11-85)
H4-O4-H4   600.        104.52     TIP4P MODEL OPLS (JTR 12-11-85)
H4-O4-M4   600.         52.26     TIP4P MODEL OPLS (JTR 12-11-85)
CH-OH-HO    55.0       108.5      THR(OL),SUG
CZ-OH-HO    55.0       108.5      THR(OL),SUG OPLS (JTR 12-11-85)
C2-OH-HO    55.0       108.5      SUG,SER(OL,mod)
CQ-OH-HO    55.0       108.5      SUG,SER(OL,mod) OPLS (JTR 12-11-85)
C3-OH-HO    55.0       108.5      SUG,SER(OL,mod)
CV-OH-HO    55.0       108.5      SUG,SER(OL,mod)  OPLS (JTR 12-11-85)
CW-OH-HO    55.0       108.5      SUG,SER(OL,mod)  OPLS (JTR 12-11-85)
HO-OH-P     45.0       108.5      SUG(OL)
CH-OS-CH   100.0       111.8      SUG(dme based)
C -OS-CH   100.0       111.8                                   S.Y.;M.P-G.'91
CH-OS-CZ   100.0       111.8      SUG(dme based) OPLS (JTR 12-11-85)
CZ-OS-CZ   100.0       111.8      SUG(dme based) OPLS (JTR 12-11-85)
C2-OS-C2   100.0       111.8       DME based
C -OS-C2   100.0       111.8                                   S.Y.;M.P-G.'91
CQ-OS-C2   100.0       111.8       DME based OPLS (JTR 12-11-85)
CQ-OS-CQ   100.0       111.8       DME based OPLS (JTR 12-11-85)
C2-OS-C3   100.0       111.8       DME based
C2-OS-CV   100.0       111.8       DME based  OPLS (JTR 12-11-85)
C2-OS-CW   100.0       111.8       DME based  OPLS (JTR 12-11-85)
CQ-OS-C3   100.0       111.8       DME based OPLS (JTR 12-11-85)
CQ-OS-CV   100.0       111.8       DME based OPLS (JTR 12-11-85)
CQ-OS-CW   100.0       111.8       DME based OPLS (JTR 12-11-85)
C3-OS-P    100.0       120.5     DMPhos based
CV-OS-P    100.0       120.5     DMPhos based OPLS (JTR 12-11-85)
CW-OS-P    100.0       120.5     DMPhos based OPLS (JTR 12-11-85)
CH-OS-P    100.0       120.5      SUG
CZ-OS-P    100.0       120.5      SUG OPLS (JTR 12-11-85)
C2-OS-P    100.0       120.5      SUG(OL)
CQ-OS-P    100.0       120.5      SUG(OL) OPLS (JTR 12-11-85)
C2-OS-HO    55.0       108.5      SUG
CQ-OS-HO    55.0       108.5      SUG OPLS (JTR 12-11-85)
CH-OS-HO    55.0       108.5      SUG
CZ-OS-HO    55.0       108.5      SUG OPLS (JTR 12-11-85)
OS-P -O2   100.0       108.23     SUG(OL)
OS-P -OS    45.0       102.6      SUG(OL)
O2-P -O2   140.0       119.9      SUG(OL)
OS-P -OH    45.0       102.6      SUG(OL)
OH-P -O2    45.0       108.23     SUG(OL)
C -OH-HO    35.        113.0      TYR(PHENOL)     HARMONY MEOH
CA-OH-HO    35.        113.0      TYR(PHENOL)  OPLS (JTR 10-25-86)

X -FE-NB-X    1    0.0        0.0               2.
X -FE-NP-X    1    0.0        0.                2.
X -FE-NO-X    1    0.0        0.                2.
X -NP-CC-X    4    6.0        180.0             2.
X -NO-CC-X    4    6.0        180.0             2.
X -CB-CC-X    4   20.0        180.0             2.
X -CC-CD-X    2   10.0        180.0             2.
X -CB-C2-X    2    1.5        0.                3.
X -CB-CQ-X    2    1.5        0.                3.
X -NP-CC-X    4    6.0        180.0             2.
X -CB-CY-X    2    5.0        180.0             2.
X -C -CB-X    4    4.4        180.              2.
X -C -CD-X    2    5.3        180.              2.
X -C -CA-X    2    5.3        180.              2.                 M.P-G., by analogy with X -C -CD-X, 15.03.'96
X -C -CH-X    4    0.0          0.              2.
X -C -CZ-X    4    0.0          0.              2.
X -C -CJ-X    2    3.1        180.              2.
X -C -CM-X    4    3.1        180.              2.
X -C -CT-X    6    0.0          0.              2.
X -C -N -X    4   10.0        180.              2.
X -C -N*-X    4    5.8        180.              2.
X -C -N2-X    4    6.8        180.              2.
X -C4-N2-X    4    6.8        180.              2.
X -C -NA-X    4    5.4        180.              2.
X -C -NC-X    2    8.0        180.              2.
X -C -OH-X    2    1.8        180.              2.
X -CA-OH-X    2    1.8        180.              2.
X -C*-C2-X    2    0.0          0.              2.
X -C*-CQ-X    2    0.0          0.              2.
X -C*-CB-X    4    2.4        180.              2.
X -C*-CG-X    2   23.6        180.              2.
X -CA-CB-X    4    5.1        180.              2.
X -CA-CD-X    2    5.3        180.              2.
X -CA-CJ-X    2    3.7        180.              2.
X -CA-C2-X    2    0.0          0.              2.
X -CA-CQ-X    2    0.0          0.              2.
X -CA-NA-X    4    6.0        180.              2.
X -CA-NC-X    2    9.6        180.              2.
X -CA-N2-X    4    6.8        180.              2.
X -CB-CB-X    4   16.3        180.              2.
X -CB-CD-X    2    5.3        180.              2.
X -CB-CN-X    4    4.4        180.              2.
X -CB-NB-X    2    5.1        180.              2.
X -CB-N*-X    4    6.6        180.              2.
X -CB-NC-X    2    8.3        180.              2.
X -CC-CF-X    2   14.3        180.              2.
X -CC-CG-X    2   15.9        180.              2.
X -CC-NA-X    4    5.6        180.              2.
X -CC-NB-X    2    4.8        180.              2.
X -CD-CD-X    1    5.3        180.              2.
X -CA-CA-X    2    5.3        180.              2.                 M.P-G., by analogy with X -CA-CD-X, 15.03.'96
X -CD-CN-X    2    5.3        180.              2.
X -CE-NB-X    1   20.0        180.              2.
X -CF-NB-X    1    4.8        180.              2.
X -CG-NA-X    2    6.0        180.              2.
X -CI-NC-X    1   13.5        180.              2.
X -CJ-CJ-X    1   24.4        180.              2.
X -CJ-CM-X    2   27.2        180.              2.
X -CM-CM-X    4   27.2        180.              2.             M.P.-G. like in Quinone tail, by anal. to -CJ-CM-, 6.03.'96 
X -CM-C2-X    2    1.5        0.                3.             M.P.-G. like in Quinone tail, by anal. to -CB-C2-, 6.03.'96
X -CB-CJ-X    4   20.4        180.              2.             M.P.-G. 07.10.1995, aver.of -CB-CB- and -CJ-CJ-, for chol.
X -CB-CT-X    6    1.5        0.                3.             M.P.-G. 07.10.1995, by analogy to -CB-C2-, for cholesterol
X -CJ-C2-X    2    1.5        0.                3.             M.P.-G. 07.10.1995, by analogy to -CB-C2-, for cholesterol
X -CT-C2-X    3    2.0          0.              3.             M.P.-G. 07.10.1995, by analogy to -CT-CT-, for cholesterol
X -CT-CH-X    6    2.0          0.              3.             M.P.-G. 07.10.1995, by analogy to -CT-CT-, for cholesterol
X -CN-NA-X    4    6.1        180.              2.
X -CP-NA-X    2    9.3        180.              2.
X -CP-NB-X    1   10.0        180.              2.
X -C -C -X    2    4.1        180.              2.               M.P.-G. from cff91, March, '95 ?????
X -CO-CO-X    1   24.4        180.              2.               M.P.-G. (sp2-sp2 carbons with 1 H like in POPC) March,'95
X -CO-C -X    2   14.4        180.              2.               M.P.-G. (sp2-sp2 C's avr. C-C + CO-CO, Quinone tail) March,'98
X -C2-CO-X    1    0.0        180.              3.               M.P.-G. by analogy to X -C2-C -X, March,'95
X -CT-CT-X    9    2.0          0.              3.
X -CT-N -X    6    0.0          0.              3.
X -CH-CH-X    4    2.0          0.              3.
X -CH-CZ-X    4    2.0          0.              3.
X -CZ-CZ-X    4    2.0          0.              3.
X -CH-C2-X    2    2.0          0.              3.
X -CH-CQ-X    2    2.0          0.              3.
X -CZ-C2-X    2    2.0          0.              3.
X -CZ-CQ-X    2    2.0          0.              3.
X -CH-N -X    4    0.0          0.              3.
X -CZ-N -X    4    0.0          0.              3.
X -CH-N*-X    4    0.0          0.              2.
X -CZ-N*-X    4    0.0          0.              2.
X -CH-OH-X    2    0.5          0.              3.
X -CZ-OH-X    2    0.5          0.              3.
X -CH-OS-X    2    1.45         0.              3.
X -CZ-OS-X    2    1.45         0.              3.
X -C2-N3-X    3    1.4          0.              3.
X -CQ-N3-X    3    1.4          0.              3.
X -CH-N3-X    6    1.4          0.              3.
X -CZ-N3-X    6    1.4          0.              3.
X -C2-CC-X    2    0.0          0.              2.
X -CQ-CC-X    2    0.0          0.              2.
X -C2-C -X    2    0.0        180.              3.
X -CQ-C -X    2    0.0        180.              3.
X -C2-C2-X    1    2.0          0.              3.
X -CQ-C2-X    1    2.0          0.              3.
X -CQ-CQ-X    1    2.0          0.              3.
X -C2-N -X    2    0.0          0.              3.
X -CQ-N -X    2    0.0          0.              3.
X -C2-S -X    1    1.0          0.              3.
X -CQ-S -X    1    1.0          0.              3.
X -C2-SH-X    1    0.75         0.              3.
X -CQ-SH-X    1    0.75         0.              3.
X -C2-N2-X    1    0.0          0.              3.
X -CQ-N2-X    1    0.0          0.              3.
X -C2-OH-X    1    0.5          0.              3.
X -CQ-OH-X    1    0.5          0.              3.
X -C2-OS-X    1    1.45         0.              3.
X -CT-OS-X    1    1.45         0.              3.          by analogy to X-C2-OS-X, M.P.-G., 23.III '97
X -CT-OH-X    3    0.5          0.              3.          from parmallhb. M.P.-G. 27.III '97 (for FARM)
X -C -NF-X    2    8.0        180.              2.          by analogy with X -C -NC-X, M.P.-G. 27.III '97 (for FARM)
X -OS-NF-X    1    1.45         0.              3.          by analogy to X-C2-OS-X, M.P.-G., 23.III '97
X -C -OS-X    2    4.10       180.              2.                        Gdansk M.P.-G.20.06.'97
X -C -S -X    2    4.64       180.0             2.          M.P.-G. for PAL in V2 molecule (from Gdansk) 03.02.1998 
O -C -S -C2   1    0.25       180.0            -1.          M.P.-G. for PAL in V2 molecule (from Gdansk) 03.02.1998 
O -C -S -C2   2    4.64       180.0             2.          M.P.-G. for PAL in V2 molecule (from Gdansk) 03.02.1998 
O -C -OS-C2   1    2.25       180.             -2.                        Gdansk, M.P.-G. 20.06.'97
O -C -OS-C2   1    2.70       180.              1.                        Gdansk, M.P.-G. 20.06.'97
X -CQ-OS-X    1    1.45         0.              3.
X -N*-CJ-X    2    7.4        180.              2.
X -NT-C2-X    2    1.0          0.              3.
X -NT-CQ-X    2    1.0          0.              3.
X -NT-CH-X    4    1.0          0.              3.
X -NT-CZ-X    4    1.0          0.              3.
X -OH-P -X    3    0.75         0.              3.
X -OS-P -X    3    0.75         0.              3.
X -N*-CE-X    2    6.7        180.              2.
C2-C2-S -LP   1     0.          0.              3.
C2-CQ-S -LP   1     0.          0.              3.
CQ-C2-S -LP   1     0.          0.              3.
CQ-CQ-S -LP   1     0.          0.              3.
CH-C2-SH-LP   1     0.          0.              3.
CH-CQ-SH-LP   1     0.          0.              3.
CZ-C2-SH-LP   1     0.          0.              3.
CZ-CQ-SH-LP   1     0.          0.              3.
LP-S -S -LP   1     0.          0.              3.
LP-S -S -C2   1     0.          0.              3.
LP-S -S -CQ   1     0.          0.              3.
LP-S -S -C3   1     0.          0.              3.
LP-S -S -CV   1     0.          0.              3.
LP-S -S -CW   1     0.          0.              3.
O -C -C2-N    1    0.2        180.               3.
O -C -CQ-N    1    0.2        180.               3.
O -C -CH-N    1    0.1        180.               3.
O -C -CZ-N    1    0.1        180.               3.
O -C -CH-C2   1    0.1        180.               3.
O -C -CH-CQ   1    0.1        180.               3.
O -C -CZ-C2   1    0.1        180.               3.
O -C -CZ-CQ   1    0.1        180.               3.
O -C -CH-CH   1    0.1        180.               3.
O -C -CH-CZ   1    0.1        180.               3.
O -C -CZ-CH   1    0.1        180.               3.
O -C -CZ-CZ   1    0.1        180.               3.
HC-CT-C -O    1    0.067      180.               3.
CT-CT-C -O    1    0.067      180.               3.
N -CT-C -O    1    0.067      180.               3.
H -N -C -O    1    2.5        180.              -2.
H -N -C -O    1    0.65         0.               1.
C2-S -S -C2   1    3.5          0.              -2.
C2-S -S -C2   1    0.6          0.               3.
C2-S -S -CQ   1    3.5          0.              -2.
C2-S -S -CQ   1    0.6          0.               3.
CQ-S -S -CQ   1    3.5          0.              -2.
CQ-S -S -CQ   1    0.6          0.               3.
C3-S -S -C3   1    3.5          0.              -2.
C3-S -S -C3   1    0.6          0.              3.
C3-S -S -CV   1    3.5          0.              -2.
C3-S -S -CV   1    0.6          0.              3.
CV-S -S -CV   1    3.5          0.              -2.
CV-S -S -CV   1    0.6          0.              3.
C3-S -S -CW   1    3.5          0.              -2.
C3-S -S -CW   1    0.6          0.              3.
CW-S -S -CW   1    3.5          0.              -2.
CW-S -S -CW   1    0.6          0.              3.
CV-S -S -CW   1    3.5          0.              -2.
CV-S -S -CW   1    0.6          0.              3.
OS-CH-CH-OS   1    0.5          0.               -3.
OS-CH-CH-OS   1    0.5          0.               2.
OS-CH-CZ-OS   1    0.5          0.               -3.
OS-CH-CZ-OS   1    0.5          0.               2.
OS-CZ-CH-OS   1    0.5          0.               -3.
OS-CZ-CH-OS   1    0.5          0.               2.
OS-CZ-CZ-OS   1    0.5          0.               -3.
OS-CZ-CZ-OS   1    0.5          0.               2.
OS-C2-CH-OS   1    1.0          0.               -3.
OS-C2-CH-OS   1    0.5          0.               2.
OS-CQ-CH-OS   1    1.0          0.               -3.
OS-CQ-CH-OS   1    0.5          0.               2.
OS-C2-CZ-OS   1    1.0          0.               -3.
OS-C2-CZ-OS   1    0.5          0.               2.
OS-CQ-CZ-OS   1    1.0          0.               -3.
OS-CQ-CZ-OS   1    0.5          0.               2.
OS-CH-CH-OH   1    0.5          0.               -3.
OS-CH-CH-OH   1    0.5          0.               2.
OS-CH-CZ-OH   1    0.5          0.               -3.
OS-CH-CZ-OH   1    0.5          0.               2.
OS-CZ-CH-OH   1    0.5          0.               -3.
OS-CZ-CH-OH   1    0.5          0.               2.
OS-CZ-CZ-OH   1    0.5          0.               -3.
OS-CZ-CZ-OH   1    0.5          0.               2.
OS-CH-C2-OH   1    1.0          0.               -3.
OS-CH-C2-OH   1    0.5          0.               2.
OS-CH-CQ-OH   1    1.0          0.               -3.
OS-CH-CQ-OH   1    0.5          0.               2.
OS-CZ-C2-OH   1    1.0          0.               -3.
OS-CZ-C2-OH   1    0.5          0.               2.
OS-CZ-CQ-OH   1    1.0          0.               -3.
OS-CZ-CQ-OH   1    0.5          0.               2.
OS-C2-CH-OH   1    1.0          0.               -3.
OS-C2-CH-OH   1    0.5          0.               2.
OS-CQ-CH-OH   1    1.0          0.               -3.
OS-CQ-CH-OH   1    0.5          0.               2.
OS-C2-CZ-OH   1    1.0          0.               -3.
OS-C2-CZ-OH   1    0.5          0.               2.
OS-CQ-CZ-OH   1    1.0          0.               -3.
OS-CQ-CZ-OH   1    0.5          0.               2.
OS-C2-C2-OH   1    2.0          0.               -3.
OS-C2-C2-OH   1    0.5          0.               2.
OS-C2-CQ-OH   1    2.0          0.               -3.
OS-C2-CQ-OH   1    0.5          0.               2.
OS-CQ-C2-OH   1    2.0          0.               -3.
OS-CQ-C2-OH   1    0.5          0.               2.
OS-CQ-CQ-OH   1    2.0          0.               -3.
OS-CQ-CQ-OH   1    0.5          0.               2.
OS-C2-C2-OS   1    2.0          0.               -3.
OS-C2-C2-OS   1    0.5          0.               2.
OS-C2-CQ-OS   1    2.0          0.               -3.
OS-C2-CQ-OS   1    0.5          0.               2.
OS-CQ-CQ-OS   1    2.0          0.               -3.
OS-CQ-CQ-OS   1    0.5          0.               2.
OH-CH-CH-OH   1    0.5          0.               -3.
OH-CH-CH-OH   1    0.5          0.               2.
OH-CH-CZ-OH   1    0.5          0.               -3.
OH-CH-CZ-OH   1    0.5          0.               2.
OH-CZ-CZ-OH   1    0.5          0.               -3.
OH-CZ-CZ-OH   1    0.5          0.               2.
OH-C2-C2-OH   1    2.0          0.               -3.
OH-C2-C2-OH   1    0.5          0.               2.
OH-C2-CQ-OH   1    2.0          0.               -3.
OH-C2-CQ-OH   1    0.5          0.               2.
OH-CQ-CQ-OH   1    2.0          0.               -3.
OH-CQ-CQ-OH   1    0.5          0.               2.
OH-C2-CH-OH   1    1.0          0.               -3.
OH-C2-CH-OH   1    0.5          0.               2.
OH-CQ-CH-OH   1    1.0          0.               -3.
OH-CQ-CH-OH   1    0.5          0.               2.
OH-C2-CZ-OH   1    1.0          0.               -3.
OH-C2-CZ-OH   1    0.5          0.               2.
OH-CQ-CZ-OH   1    1.0          0.               -3.
OH-CQ-CZ-OH   1    0.5          0.               2.
C2-OS-C2-C2   1    1.45         0.               -3.
C2-OS-C2-C2   1    0.10         0.               2.
C2-OS-C2-CQ   1    1.45         0.               -3.
C2-OS-C2-CQ   1    0.10         0.               2.
C2-OS-CQ-C2   1    1.45         0.               -3.
C2-OS-CQ-C2   1    0.10         0.               2.
CQ-OS-C2-C2   1    1.45         0.               -3.
CQ-OS-C2-C2   1    0.10         0.               2.
C2-OS-CQ-CQ   1    1.45         0.               -3.
C2-OS-CQ-CQ   1    0.10         0.               2.
CQ-OS-CQ-C2   1    1.45         0.               -3.
CQ-OS-CQ-C2   1    0.10         0.               2.
CQ-OS-C2-CQ   1    1.45         0.               -3.
CQ-OS-C2-CQ   1    0.10         0.               2.
CQ-OS-CQ-CQ   1    1.45         0.               -3.
CQ-OS-CQ-CQ   1    0.10         0.               2.
C3-OS-C2-C3   1    1.45         0.               -3.
C3-OS-C2-C3   1    0.10         0.               2.
C3-OS-C2-CV   1    1.45         0.               -3.
C3-OS-C2-CV   1    0.10         0.               2.
CV-OS-C2-C3   1    1.45         0.               -3.
CV-OS-C2-C3   1    0.10         0.               2.
CV-OS-C2-CV   1    1.45         0.               -3.
CV-OS-C2-CV   1    0.10         0.               2.
C3-OS-C2-CW   1    1.45         0.               -3.
C3-OS-C2-CW   1    0.10         0.               2.
CW-OS-C2-C3   1    1.45         0.               -3.
CW-OS-C2-C3   1    0.10         0.               2.
CW-OS-C2-CW   1    1.45         0.               -3.
CW-OS-C2-CW   1    0.10         0.               2.
CV-OS-C2-CW   1    1.45         0.               -3.
CV-OS-C2-CW   1    0.10         0.               2.
CW-OS-C2-CV   1    1.45         0.               -3.
CW-OS-C2-CV   1    0.10         0.               2.
CH-OS-CH-C2   1    0.725        0.               -3.
CH-OS-CH-C2   1    0.1          0.               2.
CZ-OS-CZ-C2   1    0.725        0.               -3.
CZ-OS-CZ-C2   1    0.1          0.               2.
CH-OS-CZ-C2   1    0.725        0.               -3.
CH-OS-CZ-C2   1    0.1          0.               2.
CZ-OS-CH-C2   1    0.725        0.               -3.
CZ-OS-CH-C2   1    0.1          0.               2.
C3-OS-CQ-C3   1    1.45         0.               -3.
C3-OS-CQ-C3   1    0.10         0.               2.
C3-OS-CQ-CV   1    1.45         0.               -3.
C3-OS-CQ-CV   1    0.10         0.               2.
CV-OS-CQ-C3   1    1.45         0.               -3.
CV-OS-CQ-C3   1    0.10         0.               2.
CV-OS-CQ-CV   1    1.45         0.               -3.
CV-OS-CQ-CV   1    0.10         0.               2.
C3-OS-CQ-CW   1    1.45         0.               -3.
C3-OS-CQ-CW   1    0.10         0.               2.
CW-OS-CQ-C3   1    1.45         0.               -3.
CW-OS-CQ-C3   1    0.10         0.               2.
CW-OS-CQ-CW   1    1.45         0.               -3.
CW-OS-CQ-CW   1    0.10         0.               2.
CV-OS-CQ-CW   1    1.45         0.               -3.
CV-OS-CQ-CW   1    0.10         0.               2.
CW-OS-CQ-CV   1    1.45         0.               -3.
CW-OS-CQ-CV   1    0.10         0.               2.
CH-OS-CH-CQ   1    0.725        0.               -3.
CH-OS-CH-CQ   1    0.1          0.               2.
CZ-OS-CZ-CQ   1    0.725        0.               -3.
CZ-OS-CZ-CQ   1    0.1          0.               2.
CH-OS-CZ-CQ   1    0.725        0.               -3.
CH-OS-CZ-CQ   1    0.1          0.               2.
CZ-OS-CH-CQ   1    0.725        0.               -3.
CZ-OS-CH-CQ   1    0.1          0.               2.
CH-OS-CH-CH   1    0.725        0.               -3.
CH-OS-CH-CH   1    0.1          0.               2.
CZ-OS-CZ-CH   1    0.725        0.               -3.
CZ-OS-CZ-CH   1    0.1          0.               2.
CH-OS-CZ-CZ   1    0.725        0.               -3.
CH-OS-CZ-CZ   1    0.1          0.               2.
CZ-OS-CH-CZ   1    0.725        0.               -3.
CZ-OS-CH-CZ   1    0.1          0.               2.
CZ-OS-CH-CH   1    0.725        0.               -3.
CZ-OS-CH-CH   1    0.1          0.               2.
CH-OS-CH-CZ   1    0.725        0.               -3.
CH-OS-CH-CZ   1    0.1          0.               2.
CH-OS-CZ-CH   1    0.725        0.               -3.
CH-OS-CZ-CH   1    0.1          0.               2.
CZ-OS-CZ-CZ   1    0.725        0.               -3.
CZ-OS-CZ-CZ   1    0.1          0.               2.
C2-OS-CH-C2   1    0.725        0.               -3.
C2-OS-CH-C2   1    0.1          0.               2.
C2-OS-CZ-C2   1    0.725        0.               -3.
C2-OS-CZ-C2   1    0.1          0.               2.
C2-OS-CH-CQ   1    0.725        0.               -3.
C2-OS-CH-CQ   1    0.1          0.               2.
C2-OS-CZ-CQ   1    0.725        0.               -3.
C2-OS-CZ-CQ   1    0.1          0.               2.
CQ-OS-CH-C2   1    0.725        0.               -3.
CQ-OS-CH-C2   1    0.1          0.               2.
CQ-OS-CZ-C2   1    0.725        0.               -3.
CQ-OS-CZ-C2   1    0.1          0.               2.
CQ-OS-CH-CQ   1    0.725        0.               -3.
CQ-OS-CH-CQ   1    0.1          0.               2.
CQ-OS-CZ-CQ   1    0.725        0.               -3.
CQ-OS-CZ-CQ   1    0.1          0.               2.
C2-OS-CH-C3   1    0.725        0.               -3.
C2-OS-CH-C3   1    0.1          0.               2.
CQ-OS-CH-C3   1    0.725        0.               -3.
CQ-OS-CH-C3   1    0.1          0.               2.
C2-OS-CZ-C3   1    0.725        0.               -3.
C2-OS-CZ-C3   1    0.1          0.               2.
CQ-OS-CZ-C3   1    0.725        0.               -3.
CQ-OS-CZ-C3   1    0.1          0.               2.
C2-OS-CH-CV   1    0.725        0.               -3.
C2-OS-CH-CV   1    0.1          0.               2.
CQ-OS-CH-CV   1    0.725        0.               -3.
CQ-OS-CH-CV   1    0.1          0.               2.
C2-OS-CZ-CV   1    0.725        0.               -3.
C2-OS-CZ-CV   1    0.1          0.               2.
CQ-OS-CZ-CV   1    0.725        0.               -3.
CQ-OS-CZ-CV   1    0.1          0.               2.
C2-OS-CH-CW   1    0.725        0.               -3.
C2-OS-CH-CW   1    0.1          0.               2.
CQ-OS-CH-CW   1    0.725        0.               -3.
CQ-OS-CH-CW   1    0.1          0.               2.
C2-OS-CZ-CW   1    0.725        0.               -3.
C2-OS-CZ-CW   1    0.1          0.               2.
CQ-OS-CZ-CW   1    0.725        0.               -3.
CQ-OS-CZ-CW   1    0.1          0.               2.
C3-OS-CH-C3   1    0.725        0.               -3.
C3-OS-CH-C3   1    0.1          0.               2.
C3-OS-CH-CV   1    0.725        0.               -3.
C3-OS-CH-CV   1    0.1          0.               2.
CV-OS-CH-C3   1    0.725        0.               -3.
CV-OS-CH-C3   1    0.1          0.               2.
CV-OS-CH-CV   1    0.725        0.               -3.
CV-OS-CH-CV   1    0.1          0.               2.
C3-OS-CH-CW   1    0.725        0.               -3.
C3-OS-CH-CW   1    0.1          0.               2.
CW-OS-CH-C3   1    0.725        0.               -3.
CW-OS-CH-C3   1    0.1          0.               2.
CW-OS-CH-CW   1    0.725        0.               -3.
CW-OS-CH-CW   1    0.1          0.               2.
CV-OS-CH-CW   1    0.725        0.               -3.
CV-OS-CH-CW   1    0.1          0.               2.
CW-OS-CH-CV   1    0.725        0.               -3.
CW-OS-CH-CV   1    0.1          0.               2.
C3-OS-CZ-C3   1    0.725        0.               -3.
C3-OS-CZ-C3   1    0.1          0.               2.
C3-OS-CZ-CV   1    0.725        0.               -3.
C3-OS-CZ-CV   1    0.1          0.               2.
CV-OS-CZ-C3   1    0.725        0.               -3.
CV-OS-CZ-C3   1    0.1          0.               2.
CV-OS-CZ-CV   1    0.725        0.               -3.
CV-OS-CZ-CV   1    0.1          0.               2.
C3-OS-CZ-CW   1    0.725        0.               -3.
C3-OS-CZ-CW   1    0.1          0.               2.
CW-OS-CZ-C3   1    0.725        0.               -3.
CW-OS-CZ-C3   1    0.1          0.               2.
CW-OS-CZ-CW   1    0.725        0.               -3.
CW-OS-CZ-CW   1    0.1          0.               2.
CV-OS-CZ-CW   1    0.725        0.               -3.
CV-OS-CZ-CW   1    0.1          0.               2.
CW-OS-CZ-CV   1    0.725        0.               -3.
CW-OS-CZ-CV   1    0.1          0.               2.
C2-OS-C2-C3   1    0.725        0.               -3.
C2-OS-C2-C3   1    0.1          0.               2.
C2-OS-CQ-C3   1    0.725        0.               -3.
C2-OS-CQ-C3   1    0.1          0.               2.
CQ-OS-C2-C3   1    0.725        0.               -3.
CQ-OS-C2-C3   1    0.1          0.               2.
CQ-OS-CQ-C3   1    0.725        0.               -3.
CQ-OS-CQ-C3   1    0.1          0.               2.
C2-OS-C2-CV   1    0.725        0.               -3.
C2-OS-C2-CV   1    0.1          0.               2.
C2-OS-CQ-CV   1    0.725        0.               -3.
C2-OS-CQ-CV   1    0.1          0.               2.
CQ-OS-C2-CV   1    0.725        0.               -3.
CQ-OS-C2-CV   1    0.1          0.               2.
CQ-OS-CQ-CV   1    0.725        0.               -3.
CQ-OS-CQ-CV   1    0.1          0.               2.
C2-OS-C2-CW   1    0.725        0.               -3.
C2-OS-C2-CW   1    0.1          0.               2.
C2-OS-CQ-CW   1    0.725        0.               -3.
C2-OS-CQ-CW   1    0.1          0.               2.
CQ-OS-C2-CW   1    0.725        0.               -3.
CQ-OS-C2-CW   1    0.1          0.               2.
CQ-OS-CQ-CW   1    0.725        0.               -3.
CQ-OS-CQ-CW   1    0.1          0.               2.
CH-OS-CH-N*   1    0.725        0.               -3.
CH-OS-CH-N*   1    0.000        0.               2.
CH-OS-CZ-N*   1    0.725        0.               -3.
CH-OS-CZ-N*   1    0.000        0.               2.
CZ-OS-CH-N*   1    0.725        0.               -3.
CZ-OS-CH-N*   1    0.000        0.               2.
CZ-OS-CZ-N*   1    0.725        0.               -3.
CZ-OS-CZ-N*   1    0.000        0.               2.
OH-P -OS-C2   1     .25         0.               -3.
OH-P -OS-C2   1     .75         0.               2.
OH-P -OS-CQ   1     .25         0.               -3.
OH-P -OS-CQ   1     .75         0.               2.
OH-P -OS-CH   1     .25         0.               -3.
OH-P -OS-CH   1     .75         0.               2.
OH-P -OS-CZ   1     .25         0.               -3.
OH-P -OS-CZ   1     .75         0.               2.
OS-P -OS-CH   1     .25         0.               -3.
OS-P -OS-CH   1     .75         0.               2.
OS-P -OS-CZ   1     .25         0.               -3.
OS-P -OS-CZ   1     .75         0.               2.
OS-P -OS-C2   1     .25         0.               -3.
OS-P -OS-C2   1     .75         0.               2.
OS-P -OS-CQ   1     .25         0.               -3.
OS-P -OS-CQ   1     .75         0.               2.
OS-P -OS-C3   1     .25         0.               -3.
OS-P -OS-C3   1     .75         0.               2.
OH-P -OS-C3   1     .25         0.               -3.
OH-P -OS-C3   1     .75         0.               2.
OS-P -OS-CV   1     .25         0.               -3.
OS-P -OS-CV   1     .75         0.               2.
OH-P -OS-CV   1     .25         0.               -3.
OH-P -OS-CV   1     .75         0.               2.
OS-P -OS-CW   1     .25         0.               -3.
OS-P -OS-CW   1     .75         0.               2.
OH-P -OS-CW   1     .25         0.               -3.
OH-P -OS-CW   1     .75         0.               2.
                                                   
X -CC-CC-X          0.0          180.          2.
X -X -NT-H2          1.0          180.          2.
X -CH-NT-C           14.0         180.0         3.
X -CZ-NT-C           14.0         180.0         3.
X -CH-N3-C           14.0         180.0         3.
X -CZ-N3-C           14.0         180.0         3.
X -CB-NO-X            0.0         180.0         2.
X -CB-NP-X            0.0         180.0         2.
X -CB-CC-X            0.0         180.0         2.
CH-CH-C -N3         7.0          180.          3.
CH-CZ-C -N3         7.0          180.          3.
CZ-CH-C -N3         7.0          180.          3.
CZ-CZ-C -N3         7.0          180.          3.
C2-CH-C -N3         7.0          180.          3.
CQ-CH-C -N3         7.0          180.          3.
C2-CZ-C -N3         7.0          180.          3.
CQ-CZ-C -N3         7.0          180.          3.
C3-CH-CA-C3         7.0          180.          3.
C3-CH-CA-CV         7.0          180.          3.
CV-CH-CA-C3         7.0          180.          3.
C3-CH-CA-CW         7.0          180.          3.
CW-CH-CA-C3         7.0          180.          3.
CV-CH-CA-CW         7.0          180.          3.
CW-CH-CA-CV         7.0          180.          3.
CV-CH-CA-CV         7.0          180.          3.
CW-CH-CA-CW         7.0          180.          3.
C3-CZ-CA-C3         7.0          180.          3.
C3-CZ-CA-CV         7.0          180.          3.
CV-CZ-CA-C3         7.0          180.          3.
C3-CZ-CA-CW         7.0          180.          3.
CW-CZ-CA-C3         7.0          180.          3.
CV-CZ-CA-CW         7.0          180.          3.
CW-CZ-CA-CV         7.0          180.          3.
CV-CZ-CA-CV         7.0          180.          3.
CW-CZ-CA-CW         7.0          180.          3.
X -C2-CH-X          14.0         180.          3.
X -CH-C2-X          14.0         180.          3.                                           !by KM Sep 27,'99 imp in PC (a5.0)
X -CQ-CH-X          14.0         180.          3.
X -C2-CZ-X          14.0         180.          3.
X -CZ-C2-X          14.0         180.          3.                                           !by KM Sep 27,'99 imp in AA (a5.0)
X -C3-CH-X          14.0         180.          3.                                           !by KM May 25,'99 imp in chol
X -CQ-CZ-X          14.0         180.          3.
X -CH-CH-X          14.0         180.          3.
X -CH-CT-X          14.0         180.          3.                                           !by KM May 25,'99 imp in chol
X -CH-CZ-X          14.0         180.          3.
X -CZ-CH-X          14.0         180.          3.                                           !by KM Sep 27,'99 imp in AA (a5.0)
X -CZ-CZ-X          14.0         180.          3.
X -X -N -H          1.0          180.          2.
X -X -NA-H          1.0          180.          2.
X -X -C -O          10.5         180.          2.
X -O2-C -O2         10.5         180.          2.
X -CH-N -C          14.          180.          3.
X -CZ-N -C          14.          180.          3.
X -H2-N -H2         1.0          180.          2.
X -H2-N2-H2         1.0          180.          2.      
X -N2-CA-N2         10.5         180.          2.
X -N2-C -N2         10.5         180.          2.
X -N2-C4-N2         10.5         180.          2.
X -CA-NA-X           7.0         180.0         2.
X -CH-N -C2         1.0          180.          2.
X -CH-N -CQ         1.0          180.          2.
X -CZ-N -C2         1.0          180.          2.
X -CZ-N -CQ         1.0          180.          2.
                                                 
                                                 
C2  CX
C   CM
CD  CE  CI  CJ  CY  CO
HO  H2  H3
N   N2  N*  NT  NP  NO
OH  W
S   SH  FE
          
STDU      RE
  H        1.00       .020
  HC       1.375      .038
  HO       1.00       .020
  H2       1.00       .020
  H3       1.00       .020
  HS       1.00       .020
  HW       1.00       .020
  OW       1.80       0.12
  OH       1.65       0.15
  OS       1.65       0.15
  O        1.6        0.20
  O2       1.6        0.20
  CT       1.80       0.06
  CH       1.85       0.09
  CZ       1.85       0.09
  C2       1.925      0.12
  CQ       1.925      0.12
  C3       2.00       0.15
  CV       2.00       0.15
  CW       2.00       0.15
  C        1.85       0.120
  C*       1.85       0.120
  CB       1.85       0.120
  CC       1.85       0.120
  CN       1.85       0.120
  CA       1.85       0.120
  C4       1.85       0.120
  CD       1.85        0.12
  CO       1.85        0.12
  CF       1.85        0.12
  CG       1.85        0.12
  CP       1.85        0.12
  N         1.75      0.16
  NA        1.75      0.16
  NB        1.75      0.16
  NC        1.75      0.16
  NT        1.85      0.12
  N3       1.85       0.08
  IM        2.00      0.30
  IP        1.60      0.05
  S        2.00       0.20
  SH       2.00       0.20
  P        2.10       0.20
  CU       1.2        0.05
  I        2.35       0.40
  LP       1.2        0.016
  ZN       1.85       0.06
                          
STUB      RE
  H        1.00       .020
  HC       1.375      .038
  HO       1.00       .020
  H2       1.00       .020
  H3       1.00       .020
  HI       1.00       .020
  HS       1.00       .020
  HW       1.00       .020
  OW       1.80       0.12
  OH       1.65       0.15
  OS       1.65       0.15
  O        1.6        0.20
  O2       1.6        0.20
  CH       2.385      0.049
  CZ       2.385      0.049
  C2       2.235      0.114
  C3       2.165      0.181
  CV       2.165      0.181
  CW       2.165      0.181
  C        1.85       0.120
  C*       1.85       0.120
  CB       1.85       0.120
  CC       1.85       0.120
  CN       1.85       0.120
  CA       1.85       0.120
  C4       1.85       0.120
  CD       1.85       0.12
  CO       1.85       0.12
  CF       1.85       0.12
  CG       1.85       0.12
  CP       1.85       0.12
  CT       1.80       0.06
  N        1.75       0.16
  NA       1.75       0.16
  NB       1.75       0.16
  NC       1.75       0.16
  NF       1.75       0.16
  NT       1.85       0.12
  N3       1.85       0.08
  IM       2.00       0.30
  IP       1.60       0.05
  S        2.00       0.20
  SH       2.00       0.20
  P        2.10       0.20
  CU       1.2        0.05
  I        2.35       0.40
  LP       1.2        0.016
  ZN       1.85       0.06
                          
OPLS      AC
  H        0.00       0.00
  HO       0.00       0.00
  H3       0.00       0.00
  HS       0.00       0.00
  HT       0.00       0.00
  H4       0.00       0.00
  HI       0.00       0.00                            ! Added MPG 10.06.'97
  OH       476600.0   569.3
  OS       361380.0   495.7
  O        380000.0   565.0
  O2       380000.0   565.0
  OT       582100.0   595.0
  O4       600000.0   610.0
  CH      2901000.0   963.5
  CT       284303.0   261.2                            ! Added MPG 6.10'95
  CZ      3393700.0  1042.1
  C2      5934600.0  1673.7
  CQ      4279000.0  1421.2
  C3      8171500.0  2286.9
  C4         3366.8    25.9
  CV      8801400.0  2482.1
  CW      6164700.0  2047.4
  C       3248100.0  1168.0
  CA      3402700.0  1223.6
  CD      3402700.0  1223.6
  CO      3402700.0  1223.6
  CP      4485400.0  1613.0
  CF      4485400.0  1613.0
  CC      4485400.0  1613.0
  CN      4485400.0  1613.0
  CG      4485400.0  1613.0
  C*      4485400.0  1613.0
  CB      4485400.0  1613.0
  N        944300.0   801.3
  NN       944300.0   801.3
  NA       944300.0   801.3
  NB       944300.0   801.3
  NK        20648.1    15.1                              ! Added by KM Feb '99
  N2       944300.0   801.3
  N3       944300.0   801.3
  IM      5033164.8  2457.6
  S       4006300.0  2001.6
  P       7113043.3  2667.0
  M4            0.0     0.0
  ZN       395000.0   307.9
  LP          584.3     6.1                              ! Added MPG 17.06.'97
                           
END

--------------263A6228C6AA6DF4FD98EBB0--


