name = 'water'

structure = \
   "  O\n" + \
   " / \\\n" + \
   "H   H\n"

O  = Atom('O')
H1 = Atom('H')
H2 = Atom('H')

bonds = [Bond(O, H1), Bond(O, H2), Bond(H1, H2)]

pdbmap = [('HOH', {'O': O, 'H1': H1, 'H2': H2})]
pdb_alternative = {'OH2': 'O'}

amber_atom_type = {O: 'OW', H1: 'HW', H2: 'HW'}
amber_charge = {O: -0.83400, H1: 0.41700, H2: 0.41700}

opls_atom_type = {O: 'OT', H1: 'HT', H2: 'HT'}
opls_charge = {O: -0.83400, H1: 0.41700, H2: 0.41700}

spce_atom_type = {O: 'O', H1: 'H', H2: 'H'}
spce_charge = {O: -0.8476, H1: 0.4238, H2: 0.4238}

configurations = {
    'default': Cartesian({H1: (-0.0756950327264, 0., -0.0520320595151),
                          H2: (0.0756950327264, 0., -0.0520320595151),
                          O: (0., 0., 0.00655616814675)})
    }
