# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 08:16:25 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 4-methyl-2-{[2-methyl-6-(methylsulfonyl)phenyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(C(O)=O)c(Nc2c(C)cccc2[S](C)(=O)=O)c1
#
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
 62L  62L  '4-methyl-2-{[2-methyl-6-(methylsulfonyl)phenyl]amino}benzoic acid'  ligand  39  22  .  2022-07-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_62L
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
 62L  C01  C  CR16  0  -0.253  -2.8005  -1.2296   0.1982
 62L  C02  C  CR16  0  -0.251  -2.4304  -2.5574   0.2005
 62L  C03  C  CR16  0  -0.289  -1.1148  -2.8868   0.4966
 62L  C04  C  CR6   0   0.076  -0.1550  -1.9276   0.7819
 62L  C05  C  CR6   0   0.303  -0.5127  -0.5612   0.7336
 62L  C06  C  CR6   0  -0.257  -1.8541  -0.2424   0.4601
 62L  S07  S  S     0   1.212  -2.4894   1.4171   0.3882
 62L  N08  N  NH1   0  -0.781   0.4390   0.4034   1.0100
 62L  C09  C  CR6   0   0.313   1.7072   0.4440   0.4078
 62L  C10  C  CR6   0  -0.085   1.9540   0.0211  -0.9026
 62L  C11  C  CR16  0  -0.349   2.7690   0.9024   1.1843
 62L  C12  C  CR6   0   0.102   4.0694   0.9371   0.7027
 62L  C13  C  CR16  0  -0.296   4.3115   0.4616  -0.5868
 62L  C14  C  CR16  0  -0.242   3.2701   0.0026  -1.3692
 62L  C15  C  C     0   0.489   0.8563  -0.2855  -1.8537
 62L  O16  O  OH1   0  -0.587   1.1272  -1.3452  -2.6065
 62L  O17  O  O     0  -0.420  -0.1474   0.3730  -1.9689
 62L  O18  O  OS    0  -0.673  -1.4032   2.4003   0.4155
 62L  C19  C  CH3   0  -0.725   5.1975   1.4106   1.5691
 62L  C20  C  CH3   0  -0.734   1.2152  -2.3744   1.2050
 62L  O21  O  OS    0  -0.664  -3.4443   1.4920  -0.7145
 62L  C22  C  CH3   0  -0.786  -3.3922   1.5811   1.9129
 62L  H1   H  HCR6  0   0.284  -3.8261  -0.9626  -0.0200
 62L  H2   H  HCR6  0   0.264  -3.1592  -3.3286  -0.0064
 62L  H3   H  HCR6  0   0.261  -0.8276  -3.9306   0.5387
 62L  H4   H  HNH1  0   0.402   0.0795   1.3190   1.2375
 62L  H5   H  HCR6  0   0.262   2.5638   1.2129   2.2024
 62L  H6   H  HCR6  0   0.254   5.3202   0.4559  -0.9809
 62L  H7   H  HCR6  0   0.268   3.4793  -0.3410  -2.3737
 62L  H8   H  HOH1  0   0.485   0.4290  -1.4691  -3.2673
 62L  H9   H  HCH3  0   0.255   5.7392   0.5622   1.9918
 62L  H10  H  HCH3  0   0.250   5.9165   1.9987   0.9993
 62L  H11  H  HCH3  0   0.248   4.8403   2.0175   2.3997
 62L  H12  H  HCH3  0   0.255   1.9552  -2.2844   0.4089
 62L  H13  H  HCH3  0   0.252   1.5804  -1.7924   2.0512
 62L  H14  H  HCH3  0   0.258   1.1868  -3.4203   1.5069
 62L  H15  H  HCH3  0   0.294  -2.7091   1.4615   2.7508
 62L  H16  H  HCH3  0   0.310  -3.8266   2.5806   1.9246
 62L  H17  H  HCH3  0   0.294  -4.1796   0.8325   1.9598

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
 62L  C22  S07  single    1.780  0.020  1.780
 62L  C01  C02  aromatic  1.378  0.020  1.378
 62L  C01  C06  aromatic  1.392  0.020  1.392
 62L  C02  C03  aromatic  1.388  0.020  1.388
 62L  S07  C06  single    1.778  0.020  1.778
 62L  S07  O21  double    1.461  0.020  1.461
 62L  S07  O18  double    1.465  0.020  1.465
 62L  C06  C05  aromatic  1.406  0.020  1.406
 62L  C03  C04  aromatic  1.387  0.020  1.387
 62L  C05  C04  aromatic  1.413  0.020  1.413
 62L  C05  N08  single    1.383  0.020  1.383
 62L  C04  C20  single    1.502  0.020  1.502
 62L  N08  C09  single    1.404  0.020  1.404
 62L  C11  C09  aromatic  1.393  0.020  1.393
 62L  C11  C12  aromatic  1.387  0.020  1.387
 62L  C09  C10  aromatic  1.399  0.020  1.399
 62L  O17  C15  double    1.206  0.020  1.206
 62L  C19  C12  single    1.499  0.020  1.499
 62L  C12  C13  aromatic  1.396  0.020  1.396
 62L  C10  C15  single    1.484  0.020  1.484
 62L  C10  C14  aromatic  1.397  0.020  1.397
 62L  C15  O16  single    1.328  0.020  1.328
 62L  C13  C14  aromatic  1.381  0.020  1.381
 62L  C01  H1   single    0.930  0.020  1.080
 62L  C02  H2   single    0.930  0.020  1.080
 62L  C03  H3   single    0.930  0.020  1.080
 62L  N08  H4   single    0.890  0.020  1.040
 62L  C11  H5   single    0.930  0.020  1.080
 62L  C13  H6   single    0.930  0.020  1.080
 62L  C14  H7   single    0.930  0.020  1.080
 62L  O16  H8   single    0.850  0.020  0.980
 62L  C19  H9   single    0.970  0.020  1.090
 62L  C19  H10  single    0.970  0.020  1.090
 62L  C19  H11  single    0.970  0.020  1.090
 62L  C20  H12  single    0.970  0.020  1.090
 62L  C20  H13  single    0.970  0.020  1.090
 62L  C20  H14  single    0.970  0.020  1.090
 62L  C22  H15  single    0.970  0.020  1.090
 62L  C22  H16  single    0.970  0.020  1.090
 62L  C22  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
 62L  H1   C01  C06  120.48  3.000
 62L  H1   C01  C02  119.51  3.000
 62L  C06  C01  C02  120.01  3.000
 62L  H2   C02  C03  120.69  3.000
 62L  H2   C02  C01  120.39  3.000
 62L  C03  C02  C01  118.91  3.000
 62L  H3   C03  C04  118.36  3.000
 62L  H3   C03  C02  119.22  3.000
 62L  C04  C03  C02  122.39  3.000
 62L  C20  C04  C05  121.88  3.000
 62L  C20  C04  C03  118.92  3.000
 62L  C05  C04  C03  119.11  3.000
 62L  N08  C05  C06  122.51  3.000
 62L  N08  C05  C04  119.56  3.000
 62L  C06  C05  C04  117.87  3.000
 62L  S07  C06  C05  124.08  3.000
 62L  C05  C06  C01  121.63  3.000
 62L  S07  C06  C01  114.28  3.000
 62L  C22  S07  O21  108.08  3.000
 62L  O21  S07  O18  117.66  3.000
 62L  C22  S07  O18  107.36  3.000
 62L  O18  S07  C06  111.14  3.000
 62L  O21  S07  C06  108.17  3.000
 62L  C22  S07  C06  103.45  3.000
 62L  H4   N08  C09  113.08  3.000
 62L  H4   N08  C05  115.62  3.000
 62L  C09  N08  C05  123.77  3.000
 62L  C11  C09  C10  119.15  3.000
 62L  C10  C09  N08  123.52  3.000
 62L  C11  C09  N08  117.30  3.000
 62L  C15  C10  C14  118.69  3.000
 62L  C14  C10  C09  118.90  3.000
 62L  C15  C10  C09  122.15  3.000
 62L  H5   C11  C12  119.76  3.000
 62L  H5   C11  C09  118.27  3.000
 62L  C12  C11  C09  121.95  3.000
 62L  C19  C12  C13  120.74  3.000
 62L  C13  C12  C11  118.35  3.000
 62L  C19  C12  C11  120.84  3.000
 62L  H6   C13  C14  119.63  3.000
 62L  H6   C13  C12  119.98  3.000
 62L  C14  C13  C12  120.40  3.000
 62L  H7   C14  C13  119.06  3.000
 62L  H7   C14  C10  119.78  3.000
 62L  C13  C14  C10  121.12  3.000
 62L  O17  C15  O16  123.47  3.000
 62L  O16  C15  C10  112.16  3.000
 62L  O17  C15  C10  124.32  3.000
 62L  H8   O16  C15  109.97  3.000
 62L  H11  C19  H10  108.33  3.000
 62L  H11  C19  H9   107.48  3.000
 62L  H10  C19  H9   107.13  3.000
 62L  H11  C19  C12  111.72  3.000
 62L  H10  C19  C12  111.40  3.000
 62L  H9   C19  C12  110.59  3.000
 62L  H14  C20  H13  107.84  3.000
 62L  H14  C20  H12  107.42  3.000
 62L  H13  C20  H12  107.17  3.000
 62L  H14  C20  C04  109.88  3.000
 62L  H13  C20  C04  111.43  3.000
 62L  H12  C20  C04  112.88  3.000
 62L  H17  C22  H16  110.02  3.000
 62L  H17  C22  H15  110.24  3.000
 62L  H16  C22  H15  110.05  3.000
 62L  H17  C22  S07  109.93  3.000
 62L  H16  C22  S07  107.21  3.000
 62L  H15  C22  S07  109.34  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
 62L  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 62L  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 62L  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 62L  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 62L  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 62L  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 62L  CONST_07  C13  C12  C11  C09     0.00   0.0  0
 62L  CONST_08  C13  C14  C10  C09     0.00   0.0  0
 62L  CONST_09  C12  C11  C09  C10     0.00   0.0  0
 62L  CONST_10  C12  C13  C14  C10     0.00   0.0  0
 62L  CONST_11  C14  C10  C09  C11     0.00   0.0  0
 62L  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 62L  CONST_13  N08  C05  C06  C01   180.00   0.0  0
 62L  CONST_14  S07  C06  C01  C02   180.00   0.0  0
 62L  CONST_15  C20  C04  C03  C02   180.00   0.0  0
 62L  CONST_16  N08  C05  C04  C03   180.00   0.0  0
 62L  CONST_17  S07  C06  C05  C04   180.00   0.0  0
 62L  CONST_18  C20  C04  C05  C06   180.00   0.0  0
 62L  CONST_19  C12  C11  C09  N08   180.00   0.0  0
 62L  CONST_20  C14  C10  C09  N08   180.00   0.0  0
 62L  CONST_21  C19  C12  C11  C09   180.00   0.0  0
 62L  CONST_22  C15  C10  C09  C11   180.00   0.0  0
 62L  CONST_23  C15  C10  C14  C13   180.00   0.0  0
 62L  CONST_24  C19  C12  C13  C14   180.00   0.0  0
 62L  CONST_25  H3   C03  C02  C01   180.00   0.0  0
 62L  CONST_26  H1   C01  C02  C03   180.00   0.0  0
 62L  CONST_27  H2   C02  C03  C04   180.00   0.0  0
 62L  CONST_28  H7   C14  C10  C09   180.00   0.0  0
 62L  CONST_29  H5   C11  C09  C10   180.00   0.0  0
 62L  CONST_30  H6   C13  C14  C10   180.00   0.0  0
 62L  CONST_31  H8   O16  C15  C10   180.00   0.0  0
 62L  Var_01    C09  N08  C05  C04    50.48  30.0  2
 62L  Var_02    C11  C09  N08  C05  -145.74  30.0  2
 62L  Var_03    C22  S07  C06  C01    76.03  30.0  2
 62L  Var_04    O17  C15  C10  C09    41.64  30.0  2
 62L  Var_05    H12  C20  C04  C03   103.52  30.0  2
 62L  Var_06    H9   C19  C12  C11    99.38  30.0  2
 62L  Var_07    H15  C22  S07  C06    61.69  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
 62L  plan-1  C01  0.020
 62L  plan-1  C02  0.020
 62L  plan-1  C03  0.020
 62L  plan-1  C04  0.020
 62L  plan-1  C05  0.020
 62L  plan-1  C06  0.020
 62L  plan-1  S07  0.020
 62L  plan-1  N08  0.020
 62L  plan-1  C20  0.020
 62L  plan-1  H1   0.020
 62L  plan-1  H2   0.020
 62L  plan-1  H3   0.020
 62L  plan-2  N08  0.020
 62L  plan-2  C09  0.020
 62L  plan-2  C10  0.020
 62L  plan-2  C11  0.020
 62L  plan-2  C12  0.020
 62L  plan-2  C13  0.020
 62L  plan-2  C14  0.020
 62L  plan-2  C15  0.020
 62L  plan-2  C19  0.020
 62L  plan-2  H5   0.020
 62L  plan-2  H6   0.020
 62L  plan-2  H7   0.020
 62L  plan-3  C10  0.020
 62L  plan-3  C15  0.020
 62L  plan-3  O16  0.020
 62L  plan-3  O17  0.020
 62L  plan-3  H8   0.020

