# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 02:32:15 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 4-methyl-2-{[2-methyl-6-(methylsulfanyl)phenyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1cccc(C)c1Nc2cc(C)ccc2C(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
 61L  61L  '4-methyl-2-{[2-methyl-6-(methylsulfanyl)phenyl]amino}benzoic acid'  ligand  37  20  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_61L
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
 61L  C01  C  CR16  0  -0.287  -2.6313  -1.4089   1.2121
 61L  C02  C  CR16  0  -0.239  -3.8102  -0.8420   0.7594
 61L  C03  C  CR16  0  -0.334  -3.8060  -0.0292  -0.3640
 61L  C04  C  CR6   0   0.084  -2.6207   0.2527  -1.0301
 61L  C05  C  CR6   0   0.272  -1.4279  -0.3222  -0.5754
 61L  C06  C  CR6   0  -0.129  -1.4341  -1.1802   0.5356
 61L  S07  S  S2    0   0.053   0.0754  -1.9641   1.0106
 61L  N08  N  NH1   0  -0.789  -0.2535  -0.0575  -1.2918
 61L  C09  C  CR6   0   0.388   0.9843   0.2824  -0.7996
 61L  C10  C  CR6   0  -0.119   1.1896   0.9681   0.4105
 61L  C11  C  CR16  0  -0.405   2.1073  -0.1074  -1.5453
 61L  C12  C  CR6   0   0.114   3.3990   0.1331  -1.1178
 61L  C13  C  CR16  0  -0.317   3.5903   0.7575   0.1196
 61L  C14  C  CR16  0  -0.243   2.5007   1.1579   0.8614
 61L  C15  C  C     0   0.495   0.0891   1.6233   1.1483
 61L  O16  O  O     0  -0.427  -0.8505   2.1767   0.6291
 61L  O17  O  OH1   0  -0.593   0.2682   1.5959   2.4666
 61L  C18  C  CH3   0  -0.790  -0.4894  -3.3295   2.0452
 61L  C19  C  CH3   0  -0.726   4.5753  -0.2783  -1.9513
 61L  C20  C  CH3   0  -0.729  -2.6031   1.1721  -2.2134
 61L  H1   H  HCR6  0   0.262  -2.6580  -2.0484   2.0832
 61L  H2   H  HCR6  0   0.253  -4.7351  -1.0396   1.2856
 61L  H3   H  HCR6  0   0.247  -4.7310   0.4106  -0.7164
 61L  H4   H  HNH1  0   0.397  -0.2774  -0.2927  -2.2722
 61L  H5   H  HCR6  0   0.257   1.9457  -0.6423  -2.4750
 61L  H6   H  HCR6  0   0.246   4.5912   0.9373   0.4909
 61L  H7   H  HCR6  0   0.260   2.6696   1.6668   1.8012
 61L  H8   H  HOH1  0   0.481  -0.4286   2.1126   2.8977
 61L  H9   H  HCH3  0   0.271  -0.8921  -2.9886   2.9966
 61L  H10  H  HCH3  0   0.273  -1.2243  -3.9467   1.5311
 61L  H11  H  HCH3  0   0.290   0.3965  -3.9302   2.2443
 61L  H12  H  HCH3  0   0.252   5.0895   0.5972  -2.3522
 61L  H13  H  HCH3  0   0.248   5.3042  -0.8329  -1.3597
 61L  H14  H  HCH3  0   0.246   4.2769  -0.9011  -2.7933
 61L  H15  H  HCH3  0   0.250  -1.8930   1.9849  -2.0573
 61L  H16  H  HCH3  0   0.242  -2.3090   0.6594  -3.1321
 61L  H17  H  HCH3  0   0.246  -3.5881   1.6035  -2.3844

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
 61L  C19  C12  single    1.499  0.020  1.499
 61L  C13  C12  aromatic  1.399  0.020  1.399
 61L  C13  C14  aromatic  1.378  0.020  1.378
 61L  C12  C11  aromatic  1.382  0.020  1.382
 61L  C14  C10  aromatic  1.399  0.020  1.399
 61L  C11  C09  aromatic  1.403  0.020  1.403
 61L  C10  C09  aromatic  1.406  0.020  1.406
 61L  C10  C15  single    1.478  0.020  1.478
 61L  C09  N08  single    1.375  0.020  1.375
 61L  C15  O16  double    1.208  0.020  1.208
 61L  C15  O17  single    1.331  0.020  1.331
 61L  S07  C18  single    1.804  0.020  1.804
 61L  S07  C06  single    1.766  0.020  1.766
 61L  N08  C05  single    1.401  0.020  1.401
 61L  C06  C05  aromatic  1.404  0.020  1.404
 61L  C06  C01  aromatic  1.394  0.020  1.394
 61L  C05  C04  aromatic  1.400  0.020  1.400
 61L  C01  C02  aromatic  1.384  0.020  1.384
 61L  C04  C20  single    1.499  0.020  1.499
 61L  C04  C03  aromatic  1.389  0.020  1.389
 61L  C02  C03  aromatic  1.387  0.020  1.387
 61L  C01  H1   single    0.930  0.020  1.080
 61L  C02  H2   single    0.930  0.020  1.080
 61L  C03  H3   single    0.930  0.020  1.080
 61L  N08  H4   single    0.860  0.020  1.020
 61L  C11  H5   single    0.930  0.020  1.080
 61L  C13  H6   single    0.930  0.020  1.080
 61L  C14  H7   single    0.930  0.020  1.080
 61L  O17  H8   single    0.850  0.020  0.980
 61L  C18  H9   single    0.970  0.020  1.090
 61L  C18  H10  single    0.970  0.020  1.090
 61L  C18  H11  single    0.970  0.020  1.090
 61L  C19  H12  single    0.970  0.020  1.090
 61L  C19  H13  single    0.970  0.020  1.090
 61L  C19  H14  single    0.970  0.020  1.090
 61L  C20  H15  single    0.970  0.020  1.090
 61L  C20  H16  single    0.970  0.020  1.090
 61L  C20  H17  single    0.970  0.020  1.090

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
 61L  H1   C01  C06  120.62  3.000
 61L  H1   C01  C02  119.00  3.000
 61L  C06  C01  C02  120.37  3.000
 61L  H2   C02  C03  120.23  3.000
 61L  H2   C02  C01  119.61  3.000
 61L  C03  C02  C01  120.16  3.000
 61L  H3   C03  C04  119.37  3.000
 61L  H3   C03  C02  119.94  3.000
 61L  C04  C03  C02  120.67  3.000
 61L  C20  C04  C05  119.90  3.000
 61L  C20  C04  C03  120.88  3.000
 61L  C05  C04  C03  119.22  3.000
 61L  N08  C05  C06  121.59  3.000
 61L  C06  C05  C04  120.29  3.000
 61L  N08  C05  C04  118.07  3.000
 61L  S07  C06  C05  118.71  3.000
 61L  C05  C06  C01  119.22  3.000
 61L  S07  C06  C01  122.06  3.000
 61L  C18  S07  C06  102.86  3.000
 61L  H4   N08  C09  115.28  3.000
 61L  H4   N08  C05  115.67  3.000
 61L  C09  N08  C05  128.20  3.000
 61L  C11  C09  C10  118.42  3.000
 61L  C10  C09  N08  124.08  3.000
 61L  C11  C09  N08  117.49  3.000
 61L  C15  C10  C14  118.46  3.000
 61L  C15  C10  C09  122.48  3.000
 61L  C14  C10  C09  118.71  3.000
 61L  H5   C11  C12  119.36  3.000
 61L  H5   C11  C09  118.24  3.000
 61L  C12  C11  C09  122.37  3.000
 61L  C19  C12  C13  120.46  3.000
 61L  C13  C12  C11  118.63  3.000
 61L  C19  C12  C11  120.91  3.000
 61L  H6   C13  C14  119.89  3.000
 61L  H6   C13  C12  120.25  3.000
 61L  C14  C13  C12  119.86  3.000
 61L  H7   C14  C13  118.75  3.000
 61L  H7   C14  C10  119.34  3.000
 61L  C13  C14  C10  121.87  3.000
 61L  O17  C15  O16  122.68  3.000
 61L  O17  C15  C10  112.66  3.000
 61L  O16  C15  C10  124.60  3.000
 61L  H8   O17  C15  109.46  3.000
 61L  H11  C18  H10  108.84  3.000
 61L  H11  C18  H9   108.31  3.000
 61L  H10  C18  H9   109.92  3.000
 61L  H11  C18  S07  105.53  3.000
 61L  H10  C18  S07  111.70  3.000
 61L  H9   C18  S07  112.35  3.000
 61L  H14  C19  H13  108.17  3.000
 61L  H14  C19  H12  107.69  3.000
 61L  H13  C19  H12  107.00  3.000
 61L  H14  C19  C12  111.83  3.000
 61L  H13  C19  C12  111.25  3.000
 61L  H12  C19  C12  110.71  3.000
 61L  H17  C20  H16  107.30  3.000
 61L  H17  C20  H15  108.43  3.000
 61L  H16  C20  H15  107.15  3.000
 61L  H17  C20  C04  110.89  3.000
 61L  H16  C20  C04  112.29  3.000
 61L  H15  C20  C04  110.61  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
 61L  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 61L  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 61L  CONST_03  C05  C06  C01  C02    0.00   0.0  0
 61L  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 61L  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 61L  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 61L  CONST_07  C13  C12  C11  C09    0.00   0.0  0
 61L  CONST_08  C13  C14  C10  C09    0.00   0.0  0
 61L  CONST_09  C12  C13  C14  C10    0.00   0.0  0
 61L  CONST_10  C12  C11  C09  C10    0.00   0.0  0
 61L  CONST_11  C14  C13  C12  C11    0.00   0.0  0
 61L  CONST_12  C14  C10  C09  C11    0.00   0.0  0
 61L  CONST_13  N08  C05  C06  C01  180.00   0.0  0
 61L  CONST_14  S07  C06  C01  C02  180.00   0.0  0
 61L  CONST_15  C20  C04  C03  C02  180.00   0.0  0
 61L  CONST_16  N08  C05  C04  C03  180.00   0.0  0
 61L  CONST_17  S07  C06  C05  C04  180.00   0.0  0
 61L  CONST_18  C20  C04  C05  C06  180.00   0.0  0
 61L  CONST_19  C12  C11  C09  N08  180.00   0.0  0
 61L  CONST_20  C14  C10  C09  N08  180.00   0.0  0
 61L  CONST_21  C19  C12  C11  C09  180.00   0.0  0
 61L  CONST_22  C15  C10  C09  C11  180.00   0.0  0
 61L  CONST_23  C15  C10  C14  C13  180.00   0.0  0
 61L  CONST_24  C19  C12  C13  C14  180.00   0.0  0
 61L  CONST_25  H3   C03  C02  C01  180.00   0.0  0
 61L  CONST_26  H1   C01  C02  C03  180.00   0.0  0
 61L  CONST_27  H2   C02  C03  C04  180.00   0.0  0
 61L  CONST_28  H7   C14  C10  C09  180.00   0.0  0
 61L  CONST_29  H6   C13  C14  C10  180.00   0.0  0
 61L  CONST_30  H5   C11  C09  C10  180.00   0.0  0
 61L  CONST_31  H8   O17  C15  C10  180.00   0.0  0
 61L  Var_01    C09  N08  C05  C04  135.07  30.0  3
 61L  Var_02    C11  C09  N08  C05  150.16  30.0  2
 61L  Var_03    O16  C15  C10  C09  -35.53  30.0  2
 61L  Var_04    H15  C20  C04  C03  124.75  30.0  2
 61L  Var_05    H12  C19  C12  C11  110.77  30.0  2
 61L  Var_06    H9   C18  S07  C06  -70.24  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
 61L  plan-1  C01  0.020
 61L  plan-1  C02  0.020
 61L  plan-1  C03  0.020
 61L  plan-1  C04  0.020
 61L  plan-1  C05  0.020
 61L  plan-1  C06  0.020
 61L  plan-1  S07  0.020
 61L  plan-1  N08  0.020
 61L  plan-1  C20  0.020
 61L  plan-1  H1   0.020
 61L  plan-1  H2   0.020
 61L  plan-1  H3   0.020
 61L  plan-2  N08  0.020
 61L  plan-2  C09  0.020
 61L  plan-2  C10  0.020
 61L  plan-2  C11  0.020
 61L  plan-2  C12  0.020
 61L  plan-2  C13  0.020
 61L  plan-2  C14  0.020
 61L  plan-2  C15  0.020
 61L  plan-2  C19  0.020
 61L  plan-2  H5   0.020
 61L  plan-2  H6   0.020
 61L  plan-2  H7   0.020
 61L  plan-3  C10  0.020
 61L  plan-3  C15  0.020
 61L  plan-3  O16  0.020
 61L  plan-3  O17  0.020
 61L  plan-3  H8   0.020

