# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 12:44:43 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 3-methylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(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
 OVV  OVV  '3-methylbenzoic acid     '  ligand  17  10  .  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_OVV
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
 OVV  C01  C  CH3    0  -0.722   2.9233  -1.5043   0.0063
 OVV  C02  C  C      0   0.114   1.8378  -0.4659  -0.0131
 OVV  C03  C  C1     0  -0.310   2.1490   0.8924  -0.0320
 OVV  C04  C  C1     0  -0.231   1.1407   1.8470  -0.0227
 OVV  C05  C  C1     0  -0.313  -0.1909   1.4578   0.0029
 OVV  C06  C  C      0  -0.082  -0.5288   0.1068   0.0190
 OVV  C07  C  C1     0  -0.344   0.4955  -0.8364   0.0100
 OVV  C08  C  C      0   0.394  -1.9883  -0.3316   0.0427
 OVV  O09  O  O      0  -0.594  -2.2045  -1.5587   0.0761
 OVV  O10  O  OC    -1  -0.596  -2.8443   0.5742   0.0275
 OVV  H1   H  HCH3   0   0.245   3.2166  -1.7483   1.0296
 OVV  H2   H  HCH3   0   0.241   2.5985  -2.4314  -0.4655
 OVV  H3   H  HCH3   0   0.240   3.8189  -1.1594  -0.5106
 OVV  H4   H  H      0   0.242   3.1868   1.2057  -0.0579
 OVV  H5   H  H      0   0.244   1.3963   2.8994  -0.0402
 OVV  H6   H  H      0   0.240  -0.9738   2.2042   0.0062
 OVV  H7   H  H      0   0.232   0.2376  -1.8889   0.0190

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
 OVV  O09  C08  deloc     1.246  0.020  1.246
 OVV  C08  O10  deloc     1.246  0.020  1.246
 OVV  C08  C06  single    1.524  0.020  1.524
 OVV  C07  C06  aromatic  1.392  0.020  1.392
 OVV  C07  C02  aromatic  1.393  0.020  1.393
 OVV  C06  C05  aromatic  1.393  0.020  1.393
 OVV  C01  C02  single    1.502  0.020  1.502
 OVV  C02  C03  aromatic  1.394  0.020  1.394
 OVV  C05  C04  aromatic  1.388  0.020  1.388
 OVV  C03  C04  aromatic  1.389  0.020  1.389
 OVV  C01  H1   single    0.970  0.020  1.090
 OVV  C01  H2   single    0.970  0.020  1.090
 OVV  C01  H3   single    0.970  0.020  1.090
 OVV  C03  H4   single    0.930  0.020  1.080
 OVV  C04  H5   single    0.930  0.020  1.080
 OVV  C05  H6   single    0.930  0.020  1.080
 OVV  C07  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
 OVV  H3   C01  H2   107.98  3.000
 OVV  H3   C01  H1   107.12  3.000
 OVV  H2   C01  H1   107.19  3.000
 OVV  H3   C01  C02  111.65  3.000
 OVV  H2   C01  C02  111.54  3.000
 OVV  H1   C01  C02  111.14  3.000
 OVV  C07  C02  C03  118.35  3.000
 OVV  C03  C02  C01  120.83  3.000
 OVV  C07  C02  C01  120.82  3.000
 OVV  H4   C03  C04  119.77  3.000
 OVV  H4   C03  C02  119.72  3.000
 OVV  C04  C03  C02  120.52  3.000
 OVV  H5   C04  C05  119.95  3.000
 OVV  H5   C04  C03  119.77  3.000
 OVV  C05  C04  C03  120.28  3.000
 OVV  H6   C05  C06  119.59  3.000
 OVV  H6   C05  C04  120.08  3.000
 OVV  C06  C05  C04  120.34  3.000
 OVV  C08  C06  C07  120.64  3.000
 OVV  C07  C06  C05  118.59  3.000
 OVV  C08  C06  C05  120.77  3.000
 OVV  H7   C07  C06  118.87  3.000
 OVV  H7   C07  C02  119.20  3.000
 OVV  C06  C07  C02  121.93  3.000
 OVV  O10  C08  O09  126.63  3.000
 OVV  O10  C08  C06  116.64  3.000
 OVV  O09  C08  C06  116.73  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
 OVV  CONST_01  C05  C06  C07  C02     0.00   0.0  0
 OVV  CONST_02  C05  C04  C03  C02     0.00   0.0  0
 OVV  CONST_03  C06  C07  C02  C03     0.00   0.0  0
 OVV  CONST_04  C06  C05  C04  C03     0.00   0.0  0
 OVV  CONST_05  C07  C06  C05  C04     0.00   0.0  0
 OVV  CONST_06  C07  C02  C03  C04     0.00   0.0  0
 OVV  CONST_07  C06  C07  C02  C01   180.00   0.0  0
 OVV  CONST_08  C04  C03  C02  C01   180.00   0.0  0
 OVV  CONST_09  C08  C06  C07  C02   180.00   0.0  0
 OVV  CONST_10  C08  C06  C05  C04   180.00   0.0  0
 OVV  CONST_11  H5   C04  C03  C02   180.00   0.0  0
 OVV  CONST_12  H7   C07  C02  C03   180.00   0.0  0
 OVV  CONST_13  H6   C05  C04  C03   180.00   0.0  0
 OVV  CONST_14  H4   C03  C04  C05   180.00   0.0  0
 OVV  Var_01    O09  C08  C06  C05  -178.97  30.0  3
 OVV  Var_02    H1   C01  C02  C03    88.98  30.0  2

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
 OVV  plan-1  C01  0.020
 OVV  plan-1  C02  0.020
 OVV  plan-1  C03  0.020
 OVV  plan-1  C04  0.020
 OVV  plan-1  C05  0.020
 OVV  plan-1  C06  0.020
 OVV  plan-1  C07  0.020
 OVV  plan-1  C08  0.020
 OVV  plan-1  H4   0.020
 OVV  plan-1  H5   0.020
 OVV  plan-1  H6   0.020
 OVV  plan-1  H7   0.020
 OVV  plan-2  C06  0.020
 OVV  plan-2  C08  0.020
 OVV  plan-2  O09  0.020
 OVV  plan-2  O10  0.020

