# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 12:35:31 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 3-methoxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 OVM  OVM  '3-methoxybenzoic acid    '  ligand  18  11  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OVM
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 OVM  C02  C  C      0   0.399  -2.3628  -0.4410   0.0439
 OVM  C04  C  CR6    0  -0.087  -0.9556   0.1490   0.0292
 OVM  C05  C  CR16   0  -0.316  -0.7603   1.5309   0.0130
 OVM  C06  C  CR16   0  -0.232   0.5235   2.0472   0.0001
 OVM  C07  C  CR16   0  -0.390   1.6366   1.2115   0.0025
 OVM  C08  C  CR6    0   0.398   1.4461  -0.1677   0.0193
 OVM  C10  C  CH3    0  -0.434   3.7794  -0.6009   0.0146
 OVM  C11  C  CR16   0  -0.392   0.1510  -0.6870   0.0326
 OVM  O01  O  OC    -1  -0.594  -3.3058   0.3728   0.0254
 OVM  O03  O  O      0  -0.592  -2.4493  -1.6835   0.0736
 OVM  O09  O  O2     0  -0.476   2.4487  -1.0729   0.0245
 OVM  H1   H  HCR6   0   0.239  -1.6138   2.1945   0.0102
 OVM  H2   H  HCR6   0   0.250   0.6750   3.1194  -0.0124
 OVM  H3   H  HCR6   0   0.274   2.6263   1.6482  -0.0084
 OVM  H4   H  HCH3   0   0.225   4.0013  -0.0170  -0.8831
 OVM  H5   H  HCH3   0   0.225   4.0052   0.0100   0.8931
 OVM  H6   H  HCH3   0   0.256   4.4208  -1.4790   0.0268
 OVM  H7   H  HCR6   0   0.247   0.0128  -1.7609   0.0459

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 OVM  O03  C02  deloc     1.246  0.020  1.246
 OVM  C02  O01  deloc     1.246  0.020  1.246
 OVM  C02  C04  single    1.526  0.020  1.526
 OVM  C11  C04  aromatic  1.387  0.020  1.387
 OVM  C11  C08  aromatic  1.395  0.020  1.395
 OVM  O09  C08  single    1.351  0.020  1.351
 OVM  O09  C10  single    1.412  0.020  1.412
 OVM  C04  C05  aromatic  1.396  0.020  1.396
 OVM  C08  C07  aromatic  1.392  0.020  1.392
 OVM  C05  C06  aromatic  1.384  0.020  1.384
 OVM  C07  C06  aromatic  1.392  0.020  1.392
 OVM  C05  H1   single    0.930  0.020  1.080
 OVM  C06  H2   single    0.930  0.020  1.080
 OVM  C07  H3   single    0.930  0.020  1.080
 OVM  C10  H4   single    0.970  0.020  1.090
 OVM  C10  H5   single    0.970  0.020  1.090
 OVM  C10  H6   single    0.970  0.020  1.090
 OVM  C11  H7   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 OVM  O03  C02  O01  126.82  3.000
 OVM  O01  C02  C04  116.45  3.000
 OVM  O03  C02  C04  116.73  3.000
 OVM  C11  C04  C05  119.03  3.000
 OVM  C05  C04  C02  120.79  3.000
 OVM  C11  C04  C02  120.18  3.000
 OVM  H1   C05  C06  120.22  3.000
 OVM  H1   C05  C04  119.83  3.000
 OVM  C06  C05  C04  119.95  3.000
 OVM  H2   C06  C07  118.86  3.000
 OVM  H2   C06  C05  119.95  3.000
 OVM  C07  C06  C05  121.19  3.000
 OVM  H3   C07  C08  121.68  3.000
 OVM  H3   C07  C06  119.28  3.000
 OVM  C08  C07  C06  119.03  3.000
 OVM  O09  C08  C11  116.07  3.000
 OVM  O09  C08  C07  124.21  3.000
 OVM  C11  C08  C07  119.72  3.000
 OVM  H6   C10  H5   108.68  3.000
 OVM  H6   C10  H4   108.70  3.000
 OVM  H5   C10  H4   108.62  3.000
 OVM  H6   C10  O09  106.61  3.000
 OVM  H5   C10  O09  112.07  3.000
 OVM  H4   C10  O09  112.05  3.000
 OVM  H7   C11  C08  119.18  3.000
 OVM  H7   C11  C04  119.74  3.000
 OVM  C08  C11  C04  121.08  3.000
 OVM  C10  O09  C08  118.40  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 OVM  CONST_01  C07  C08  C11  C04     0.00   0.0  0
 OVM  CONST_02  C07  C06  C05  C04     0.00   0.0  0
 OVM  CONST_03  C08  C11  C04  C05     0.00   0.0  0
 OVM  CONST_04  C08  C07  C06  C05     0.00   0.0  0
 OVM  CONST_05  C11  C04  C05  C06     0.00   0.0  0
 OVM  CONST_06  C11  C08  C07  C06     0.00   0.0  0
 OVM  CONST_07  C08  C11  C04  C02   180.00   0.0  0
 OVM  CONST_08  C06  C05  C04  C02   180.00   0.0  0
 OVM  CONST_09  O09  C08  C11  C04   180.00   0.0  0
 OVM  CONST_10  O09  C08  C07  C06   180.00   0.0  0
 OVM  CONST_11  H2   C06  C05  C04   180.00   0.0  0
 OVM  CONST_12  H7   C11  C04  C05   180.00   0.0  0
 OVM  CONST_13  H3   C07  C06  C05   180.00   0.0  0
 OVM  CONST_14  H1   C05  C06  C07   180.00   0.0  0
 OVM  Var_01    O03  C02  C04  C05  -179.19  30.0  2
 OVM  Var_02    C11  C08  O09  C10  -179.86  30.0  2
 OVM  Var_03    H4   C10  O09  C08   -61.51  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 OVM  plan-1  C02  0.020
 OVM  plan-1  C04  0.020
 OVM  plan-1  C05  0.020
 OVM  plan-1  C06  0.020
 OVM  plan-1  C07  0.020
 OVM  plan-1  C08  0.020
 OVM  plan-1  C11  0.020
 OVM  plan-1  O09  0.020
 OVM  plan-1  H1   0.020
 OVM  plan-1  H2   0.020
 OVM  plan-1  H3   0.020
 OVM  plan-1  H7   0.020
 OVM  plan-2  C02  0.020
 OVM  plan-2  C04  0.020
 OVM  plan-2  O01  0.020
 OVM  plan-2  O03  0.020

