# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 20:48:18 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-(methylamino)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1ccc(cc1)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
 81P  81P  '4-(methylamino)benzoic acid'  ligand  20  11  .  2021-08-06  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_81P
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
 81P  C01  C  CH3   0  -0.530  -4.0074   0.7748  -0.0336
 81P  N02  N  NH1   0  -0.675  -3.0999  -0.3407  -0.0473
 81P  C03  C  CR6   0   0.400  -1.7568  -0.2275  -0.0335
 81P  C04  C  CR16  0  -0.334  -0.9481  -1.3847  -0.0340
 81P  C05  C  CR16  0  -0.247   0.4212  -1.2847  -0.0223
 81P  C06  C  CR6   0  -0.124   1.0614  -0.0384  -0.0097
 81P  C07  C  CR16  0  -0.248   0.2632   1.1080  -0.0090
 81P  C08  C  CR16  0  -0.347  -1.1143   1.0256  -0.0206
 81P  C09  C  C     0   0.514   2.5269   0.0083   0.0025
 81P  O10  O  O     0  -0.462   3.2440  -0.9696   0.0040
 81P  O11  O  OH1   0  -0.604   3.0180   1.2469   0.0120
 81P  H1   H  HCH3  0   0.263  -5.0240   0.3923  -0.0424
 81P  H2   H  HCH3  0   0.234  -3.8877   1.3943   0.8591
 81P  H3   H  HCH3  0   0.234  -3.8811   1.4178  -0.9082
 81P  H4   H  HNH1  0   0.396  -3.4934  -1.2656  -0.0386
 81P  H5   H  HCR6  0   0.261  -1.4178  -2.3613  -0.0442
 81P  H6   H  HCR6  0   0.258   1.0131  -2.1910  -0.0229
 81P  H7   H  HCR6  0   0.260   0.7144   2.0914   0.0010
 81P  H8   H  HCR6  0   0.271  -1.6964   1.9376  -0.0193
 81P  H9   H  HOH1  0   0.481   3.9851   1.2087   0.0205

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
 81P  O10  C09  double    1.213  0.020  1.213
 81P  C07  C08  aromatic  1.380  0.020  1.380
 81P  C07  C06  aromatic  1.397  0.020  1.397
 81P  C09  O11  single    1.332  0.020  1.332
 81P  C09  C06  single    1.466  0.020  1.466
 81P  C08  C03  aromatic  1.408  0.020  1.408
 81P  C06  C05  aromatic  1.401  0.020  1.401
 81P  C03  N02  single    1.348  0.020  1.348
 81P  C03  C04  aromatic  1.412  0.020  1.412
 81P  C05  C04  aromatic  1.373  0.020  1.373
 81P  N02  C01  single    1.438  0.020  1.438
 81P  C01  H1   single    0.970  0.020  1.090
 81P  C01  H2   single    0.970  0.020  1.090
 81P  C01  H3   single    0.970  0.020  1.090
 81P  N02  H4   single    0.860  0.020  1.020
 81P  C04  H5   single    0.930  0.020  1.080
 81P  C05  H6   single    0.930  0.020  1.080
 81P  C07  H7   single    0.930  0.020  1.080
 81P  C08  H8   single    0.930  0.020  1.080
 81P  O11  H9   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
 81P  H3   C01  H2   107.90  3.000
 81P  H3   C01  H1   107.99  3.000
 81P  H2   C01  H1   107.98  3.000
 81P  H3   C01  N02  112.07  3.000
 81P  H2   C01  N02  112.22  3.000
 81P  H1   C01  N02  108.51  3.000
 81P  H4   N02  C03  117.85  3.000
 81P  H4   N02  C01  117.82  3.000
 81P  C03  N02  C01  124.30  3.000
 81P  C08  C03  C04  117.90  3.000
 81P  C04  C03  N02  120.13  3.000
 81P  C08  C03  N02  121.97  3.000
 81P  H5   C04  C05  119.86  3.000
 81P  H5   C04  C03  119.36  3.000
 81P  C05  C04  C03  120.77  3.000
 81P  H6   C05  C06  119.66  3.000
 81P  H6   C05  C04  118.97  3.000
 81P  C06  C05  C04  121.37  3.000
 81P  C09  C06  C07  123.02  3.000
 81P  C09  C06  C05  119.01  3.000
 81P  C07  C06  C05  117.96  3.000
 81P  H7   C07  C08  118.07  3.000
 81P  H7   C07  C06  120.50  3.000
 81P  C08  C07  C06  121.43  3.000
 81P  H8   C08  C07  119.13  3.000
 81P  H8   C08  C03  120.30  3.000
 81P  C07  C08  C03  120.57  3.000
 81P  O11  C09  O10  122.11  3.000
 81P  O11  C09  C06  113.45  3.000
 81P  O10  C09  C06  124.43  3.000
 81P  H9   O11  C09  109.37  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
 81P  CONST_01  C06  C07  C08  C03     0.00   0.0  0
 81P  CONST_02  C06  C05  C04  C03     0.00   0.0  0
 81P  CONST_03  C07  C08  C03  C04     0.00   0.0  0
 81P  CONST_04  C07  C06  C05  C04     0.00   0.0  0
 81P  CONST_05  C08  C07  C06  C05     0.00   0.0  0
 81P  CONST_06  C08  C03  C04  C05     0.00   0.0  0
 81P  CONST_07  C07  C08  C03  N02   180.00   0.0  0
 81P  CONST_08  C05  C04  C03  N02   180.00   0.0  0
 81P  CONST_09  C09  C06  C05  C04   180.00   0.0  0
 81P  CONST_10  C09  C06  C07  C08   180.00   0.0  0
 81P  CONST_11  H7   C07  C08  C03   180.00   0.0  0
 81P  CONST_12  H6   C05  C04  C03   180.00   0.0  0
 81P  CONST_13  H8   C08  C03  C04   180.00   0.0  0
 81P  CONST_14  H5   C04  C05  C06   180.00   0.0  0
 81P  CONST_15  C08  C03  N02  C01     0.00   0.0  0
 81P  CONST_16  C04  C03  N02  C01   180.00   0.0  0
 81P  CONST_17  H4   N02  C03  C04     0.00   0.0  0
 81P  CONST_18  H9   O11  C09  C06   180.00   0.0  0
 81P  Var_01    O10  C09  C06  C05    -0.08  30.0  2
 81P  Var_02    H1   C01  N02  C03  -179.59  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
 81P  plan-1  N02  0.020
 81P  plan-1  C03  0.020
 81P  plan-1  C04  0.020
 81P  plan-1  C05  0.020
 81P  plan-1  C06  0.020
 81P  plan-1  C07  0.020
 81P  plan-1  C08  0.020
 81P  plan-1  C09  0.020
 81P  plan-1  H5   0.020
 81P  plan-1  H6   0.020
 81P  plan-1  H7   0.020
 81P  plan-1  H8   0.020
 81P  plan-2  C01  0.020
 81P  plan-2  N02  0.020
 81P  plan-2  C03  0.020
 81P  plan-2  H4   0.020
 81P  plan-3  C06  0.020
 81P  plan-3  C09  0.020
 81P  plan-3  O10  0.020
 81P  plan-3  O11  0.020
 81P  plan-3  H9   0.020

