# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 21 00:44:44 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  19  11  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.537  -2.2843  -0.4997   0.0340
 OVM  C04  C  CR6   0  -0.069  -0.9400   0.1333   0.0223
 OVM  C05  C  CR16  0  -0.287  -0.7716   1.5190   0.0098
 OVM  C06  C  CR16  0  -0.228   0.5106   2.0383  -0.0007
 OVM  C07  C  CR16  0  -0.371   1.6260   1.2089   0.0019
 OVM  C08  C  CR6   0   0.409   1.4544  -0.1739   0.0156
 OVM  C10  C  CH3   0  -0.438   3.7906  -0.5825   0.0151
 OVM  C11  C  CR16  0  -0.358   0.1660  -0.7049   0.0253
 OVM  O01  O  OH1   0  -0.593  -3.2717   0.3839   0.0287
 OVM  O03  O  O     0  -0.437  -2.4662  -1.6936   0.0474
 OVM  O09  O  O2    0  -0.470   2.4611  -1.0652   0.0209
 OVM  H1   H  HCR6  0   0.265  -1.6191   2.1887   0.0077
 OVM  H2   H  HCR6  0   0.269   0.6536   3.1105  -0.0114
 OVM  H3   H  HCR6  0   0.289   2.6111   1.6554  -0.0071
 OVM  H4   H  HCH3  0   0.231   4.0077   0.0043  -0.8812
 OVM  H5   H  HCH3  0   0.231   4.0073   0.0261   0.8968
 OVM  H6   H  HCH3  0   0.262   4.4363  -1.4568   0.0255
 OVM  H7   H  HCR6  0   0.271   0.0388  -1.7799   0.0352
 OVM  H8   H  HOH1  0   0.488  -4.1253  -0.0745   0.0381

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  double    1.208  0.020  1.208
 OVM  C02  O01  single    1.325  0.020  1.325
 OVM  C02  C04  single    1.486  0.020  1.486
 OVM  C11  C04  aromatic  1.388  0.020  1.388
 OVM  C11  C08  aromatic  1.394  0.020  1.394
 OVM  O09  C08  single    1.345  0.020  1.345
 OVM  O09  C10  single    1.414  0.020  1.414
 OVM  C04  C05  aromatic  1.396  0.020  1.396
 OVM  C08  C07  aromatic  1.394  0.020  1.394
 OVM  C05  C06  aromatic  1.383  0.020  1.383
 OVM  C07  C06  aromatic  1.390  0.020  1.390
 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
 OVM  O01  H8   single    0.850  0.020  0.980

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  123.16  3.000
 OVM  O01  C02  C04  112.96  3.000
 OVM  O03  C02  C04  123.88  3.000
 OVM  C11  C04  C05  120.23  3.000
 OVM  C05  C04  C02  122.15  3.000
 OVM  C11  C04  C02  117.62  3.000
 OVM  H1   C05  C06  119.64  3.000
 OVM  H1   C05  C04  121.39  3.000
 OVM  C06  C05  C04  118.98  3.000
 OVM  H2   C06  C07  119.03  3.000
 OVM  H2   C06  C05  119.65  3.000
 OVM  C07  C06  C05  121.32  3.000
 OVM  H3   C07  C08  121.45  3.000
 OVM  H3   C07  C06  118.99  3.000
 OVM  C08  C07  C06  119.56  3.000
 OVM  O09  C08  C11  116.08  3.000
 OVM  O09  C08  C07  124.45  3.000
 OVM  C11  C08  C07  119.47  3.000
 OVM  H6   C10  H5   108.80  3.000
 OVM  H6   C10  H4   108.77  3.000
 OVM  H5   C10  H4   108.86  3.000
 OVM  H6   C10  O09  106.49  3.000
 OVM  H5   C10  O09  111.91  3.000
 OVM  H4   C10  O09  111.92  3.000
 OVM  H7   C11  C08  119.15  3.000
 OVM  H7   C11  C04  120.41  3.000
 OVM  C08  C11  C04  120.44  3.000
 OVM  H8   O01  C02  109.94  3.000
 OVM  C10  O09  C08  118.52  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  CONST_15  H8   O01  C02  C04   180.00   0.0  0
 OVM  Var_01    O03  C02  C04  C05  -179.86  30.0  2
 OVM  Var_02    C11  C08  O09  C10  -179.84  30.0  2
 OVM  Var_03    H4   C10  O09  C08   -61.53  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
 OVM  plan-2  H8   0.020

