# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 12:48:06 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 3-(methylamino)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1cccc(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
 OW4  OW4  '3-(methylamino)benzoic acid'  ligand  19  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 PERFECT
;

data_comp_OW4
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
 OW4  C01  C  CH3    0  -0.522   3.9172  -0.5965  -0.0109
 OW4  C03  C  CR6    0   0.406   1.4833  -0.1835  -0.0067
 OW4  C04  C  CR16   0  -0.373   1.6457   1.2096  -0.0143
 OW4  C05  C  CR16   0  -0.234   0.5294   2.0364  -0.0157
 OW4  C06  C  CR16   0  -0.337  -0.7546   1.5164  -0.0101
 OW4  C07  C  CR6    0  -0.090  -0.9349   0.1311  -0.0028
 OW4  C08  C  CR16   0  -0.399   0.1753  -0.6980  -0.0014
 OW4  C09  C  C      0   0.393  -2.3385  -0.4670   0.0028
 OW4  N02  N  NH1    0  -0.693   2.5505  -1.0314  -0.0075
 OW4  O10  O  O      0  -0.595  -2.4225  -1.7107   0.0218
 OW4  O11  O  OC    -1  -0.597  -3.2881   0.3403  -0.0127
 OW4  H1   H  HCH3   0   0.221   4.1644  -0.0011  -0.8957
 OW4  H2   H  HCH3   0   0.221   4.1687   0.0021   0.8706
 OW4  H3   H  HCH3   0   0.254   4.5612  -1.4721  -0.0108
 OW4  H4   H  HCR6   0   0.255   2.6347   1.6495  -0.0199
 OW4  H5   H  HCR6   0   0.239   0.6758   3.1100  -0.0216
 OW4  H6   H  HCR6   0   0.229  -1.6126   2.1737  -0.0124
 OW4  H7   H  HCR6   0   0.237   0.0339  -1.7728   0.0046
 OW4  H8   H  HNH1   0   0.384   2.3684  -2.0184   0.0011

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
 OW4  O10  C09  deloc     1.247  0.020  1.247
 OW4  C09  O11  deloc     1.247  0.020  1.247
 OW4  C09  C07  single    1.526  0.020  1.526
 OW4  C08  C07  aromatic  1.386  0.020  1.386
 OW4  C08  C03  aromatic  1.406  0.020  1.406
 OW4  C07  C06  aromatic  1.397  0.020  1.397
 OW4  N02  C03  single    1.363  0.020  1.363
 OW4  N02  C01  single    1.434  0.020  1.434
 OW4  C03  C04  aromatic  1.403  0.020  1.403
 OW4  C06  C05  aromatic  1.385  0.020  1.385
 OW4  C04  C05  aromatic  1.389  0.020  1.389
 OW4  C01  H1   single    0.970  0.020  1.090
 OW4  C01  H2   single    0.970  0.020  1.090
 OW4  C01  H3   single    0.970  0.020  1.090
 OW4  C04  H4   single    0.930  0.020  1.080
 OW4  C05  H5   single    0.930  0.020  1.080
 OW4  C06  H6   single    0.930  0.020  1.080
 OW4  C08  H7   single    0.930  0.020  1.080
 OW4  N02  H8   single    0.860  0.020  1.020

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
 OW4  H3   C01  H2   107.71  3.000
 OW4  H3   C01  H1   107.73  3.000
 OW4  H2   C01  H1   107.54  3.000
 OW4  H3   C01  N02  108.68  3.000
 OW4  H2   C01  N02  112.51  3.000
 OW4  H1   C01  N02  112.46  3.000
 OW4  N02  C03  C08  120.06  3.000
 OW4  N02  C03  C04  121.82  3.000
 OW4  C08  C03  C04  118.12  3.000
 OW4  H4   C04  C05  119.49  3.000
 OW4  H4   C04  C03  120.63  3.000
 OW4  C05  C04  C03  119.88  3.000
 OW4  H5   C05  C06  119.81  3.000
 OW4  H5   C05  C04  118.76  3.000
 OW4  C06  C05  C04  121.43  3.000
 OW4  H6   C06  C07  120.04  3.000
 OW4  H6   C06  C05  120.50  3.000
 OW4  C07  C06  C05  119.46  3.000
 OW4  C09  C07  C08  120.17  3.000
 OW4  C08  C07  C06  119.33  3.000
 OW4  C09  C07  C06  120.50  3.000
 OW4  H7   C08  C07  119.26  3.000
 OW4  H7   C08  C03  118.97  3.000
 OW4  C07  C08  C03  121.78  3.000
 OW4  O11  C09  O10  126.51  3.000
 OW4  O11  C09  C07  116.54  3.000
 OW4  O10  C09  C07  116.95  3.000
 OW4  H8   N02  C03  118.01  3.000
 OW4  H8   N02  C01  118.11  3.000
 OW4  C03  N02  C01  123.88  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
 OW4  CONST_01  C06  C07  C08  C03     0.00   0.0  0
 OW4  CONST_02  C06  C05  C04  C03     0.00   0.0  0
 OW4  CONST_03  C07  C08  C03  C04     0.00   0.0  0
 OW4  CONST_04  C07  C06  C05  C04     0.00   0.0  0
 OW4  CONST_05  C08  C07  C06  C05     0.00   0.0  0
 OW4  CONST_06  C08  C03  C04  C05     0.00   0.0  0
 OW4  CONST_07  C09  C07  C08  C03   180.00   0.0  0
 OW4  CONST_08  C09  C07  C06  C05   180.00   0.0  0
 OW4  CONST_09  N02  C03  C04  C05   180.00   0.0  0
 OW4  CONST_10  N02  C03  C08  C07   180.00   0.0  0
 OW4  CONST_11  H5   C05  C04  C03   180.00   0.0  0
 OW4  CONST_12  H7   C08  C03  C04   180.00   0.0  0
 OW4  CONST_13  H6   C06  C05  C04   180.00   0.0  0
 OW4  CONST_14  H4   C04  C05  C06   180.00   0.0  0
 OW4  CONST_15  C08  C03  N02  C01   180.00   0.0  0
 OW4  CONST_16  C04  C03  N02  C01     0.00   0.0  0
 OW4  CONST_17  H8   N02  C03  C04   180.00   0.0  0
 OW4  Var_01    O10  C09  C07  C06  -179.35  30.0  2
 OW4  Var_02    H1   C01  N02  C03   -60.82  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
 OW4  plan-1  C03  0.020
 OW4  plan-1  C04  0.020
 OW4  plan-1  C05  0.020
 OW4  plan-1  C06  0.020
 OW4  plan-1  C07  0.020
 OW4  plan-1  C08  0.020
 OW4  plan-1  C09  0.020
 OW4  plan-1  N02  0.020
 OW4  plan-1  H4   0.020
 OW4  plan-1  H5   0.020
 OW4  plan-1  H6   0.020
 OW4  plan-1  H7   0.020
 OW4  plan-2  C01  0.020
 OW4  plan-2  C03  0.020
 OW4  plan-2  N02  0.020
 OW4  plan-2  H8   0.020
 OW4  plan-3  C07  0.020
 OW4  plan-3  C09  0.020
 OW4  plan-3  O10  0.020
 OW4  plan-3  O11  0.020

