# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 01:10:08 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  38  22  .  2022-07-23  2022-07-26
;
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  -0.258  -2.7616  -1.2322   0.2435
 62L  C02  C  CR16   0  -0.259  -2.3980  -2.5583   0.3343
 62L  C03  C  CR16   0  -0.298  -1.0869  -2.8704   0.6720
 62L  C04  C  CR6    0   0.087  -0.1307  -1.8978   0.9146
 62L  C05  C  CR6    0   0.312  -0.4840  -0.5337   0.7946
 62L  C06  C  CR6    0  -0.247  -1.8186  -0.2338   0.4746
 62L  S07  S  S      0   1.219  -2.4484   1.4148   0.2686
 62L  N08  N  NH1    0  -0.772   0.4561   0.4433   1.0572
 62L  C09  C  CR6    0   0.253   1.7265   0.4451   0.4251
 62L  C10  C  CR6    0  -0.073   1.9117   0.0584  -0.9038
 62L  C11  C  CR16   0  -0.342   2.8147   0.8371   1.2011
 62L  C12  C  CR6    0   0.085   4.1072   0.8562   0.6941
 62L  C13  C  CR16   0  -0.298   4.2976   0.4244  -0.6174
 62L  C14  C  CR16   0  -0.285   3.2195   0.0199  -1.3870
 62L  C15  C  C      0   0.377   0.7726  -0.2255  -1.8734
 62L  O16  O  OC    -1  -0.596   0.9222  -1.2003  -2.6331
 62L  O17  O  O      0  -0.582  -0.1748   0.5819  -1.8569
 62L  O18  O  OS     0  -0.680  -1.3954   2.4247   0.4246
 62L  C19  C  CH3    0  -0.725   5.2684   1.2701   1.5510
 62L  C20  C  CH3    0  -0.733   1.2389  -2.3197   1.3615
 62L  O21  O  OS     0  -0.672  -3.2562   1.4602  -0.9488
 62L  C22  C  CH3    0  -0.787  -3.5449   1.6083   1.6594
 62L  H1   H  HCR6   0   0.279  -3.7799  -0.9762  -0.0198
 62L  H2   H  HCR6   0   0.258  -3.1243  -3.3394   0.1579
 62L  H3   H  HCR6   0   0.254  -0.8008  -3.9104   0.7758
 62L  H4   H  HNH1   0   0.397   0.0662   1.3741   1.1210
 62L  H5   H  HCR6   0   0.242   2.6381   1.1170   2.2341
 62L  H6   H  HCR6   0   0.238   5.2962   0.4057  -1.0391
 62L  H7   H  HCR6   0   0.243   3.3914  -0.3050  -2.4058
 62L  H9   H  HCH3   0   0.246   5.7914   0.3985   1.9503
 62L  H10  H  HCH3   0   0.242   5.9976   1.8486   0.9838
 62L  H11  H  HCH3   0   0.242   4.9460   1.8719   2.4003
 62L  H12  H  HCH3   0   0.255   1.9863  -2.2071   0.5756
 62L  H13  H  HCH3   0   0.245   1.5801  -1.7310   2.2136
 62L  H14  H  HCH3   0   0.250   1.2280  -3.3670   1.6607
 62L  H15  H  HCH3   0   0.291  -2.9713   1.5265   2.5798
 62L  H16  H  HCH3   0   0.306  -3.9870   2.6016   1.5840
 62L  H17  H  HCH3   0   0.291  -4.3261   0.8524   1.6359

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    1.782  0.020  1.782
 62L  C01  C02  aromatic  1.378  0.020  1.378
 62L  C01  C06  aromatic  1.393  0.020  1.393
 62L  C02  C03  aromatic  1.389  0.020  1.389
 62L  S07  C06  single    1.777  0.020  1.777
 62L  S07  O21  double    1.462  0.020  1.462
 62L  S07  O18  double    1.467  0.020  1.467
 62L  C06  C05  aromatic  1.405  0.020  1.405
 62L  C03  C04  aromatic  1.385  0.020  1.385
 62L  C05  C04  aromatic  1.414  0.020  1.414
 62L  C05  N08  single    1.381  0.020  1.381
 62L  C04  C20  single    1.501  0.020  1.501
 62L  N08  C09  single    1.419  0.020  1.419
 62L  C11  C09  aromatic  1.393  0.020  1.393
 62L  C11  C12  aromatic  1.388  0.020  1.388
 62L  C09  C10  aromatic  1.396  0.020  1.396
 62L  O17  C15  deloc     1.245  0.020  1.245
 62L  C19  C12  single    1.501  0.020  1.501
 62L  C12  C13  aromatic  1.394  0.020  1.394
 62L  C10  C15  single    1.523  0.020  1.523
 62L  C10  C14  aromatic  1.395  0.020  1.395
 62L  C15  O16  deloc     1.245  0.020  1.245
 62L  C13  C14  aromatic  1.385  0.020  1.385
 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  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  120.52  3.000
 62L  H1   C01  C02  119.46  3.000
 62L  C06  C01  C02  120.02  3.000
 62L  H2   C02  C03  120.75  3.000
 62L  H2   C02  C01  120.48  3.000
 62L  C03  C02  C01  118.77  3.000
 62L  H3   C03  C04  118.34  3.000
 62L  H3   C03  C02  119.22  3.000
 62L  C04  C03  C02  122.42  3.000
 62L  C20  C04  C05  121.62  3.000
 62L  C20  C04  C03  118.99  3.000
 62L  C05  C04  C03  119.33  3.000
 62L  N08  C05  C06  122.62  3.000
 62L  N08  C05  C04  119.75  3.000
 62L  C06  C05  C04  117.55  3.000
 62L  S07  C06  C05  124.14  3.000
 62L  C05  C06  C01  121.88  3.000
 62L  S07  C06  C01  113.95  3.000
 62L  C22  S07  O21  107.86  3.000
 62L  O21  S07  O18  117.63  3.000
 62L  C22  S07  O18  106.49  3.000
 62L  O18  S07  C06  111.83  3.000
 62L  O21  S07  C06  108.74  3.000
 62L  C22  S07  C06  103.20  3.000
 62L  H4   N08  C09  111.85  3.000
 62L  H4   N08  C05  113.62  3.000
 62L  C09  N08  C05  121.72  3.000
 62L  C11  C09  C10  120.30  3.000
 62L  C10  C09  N08  122.84  3.000
 62L  C11  C09  N08  116.85  3.000
 62L  C15  C10  C14  118.41  3.000
 62L  C14  C10  C09  117.50  3.000
 62L  C15  C10  C09  123.95  3.000
 62L  H5   C11  C12  119.72  3.000
 62L  H5   C11  C09  118.42  3.000
 62L  C12  C11  C09  121.86  3.000
 62L  C19  C12  C13  121.12  3.000
 62L  C13  C12  C11  117.80  3.000
 62L  C19  C12  C11  121.03  3.000
 62L  H6   C13  C14  119.72  3.000
 62L  H6   C13  C12  119.81  3.000
 62L  C14  C13  C12  120.46  3.000
 62L  H7   C14  C13  119.13  3.000
 62L  H7   C14  C10  118.88  3.000
 62L  C13  C14  C10  121.96  3.000
 62L  O17  C15  O16  127.41  3.000
 62L  O16  C15  C10  116.40  3.000
 62L  O17  C15  C10  116.10  3.000
 62L  H11  C19  H10  108.08  3.000
 62L  H11  C19  H9   107.30  3.000
 62L  H10  C19  H9   107.06  3.000
 62L  H11  C19  C12  111.61  3.000
 62L  H10  C19  C12  111.52  3.000
 62L  H9   C19  C12  111.05  3.000
 62L  H14  C20  H13  107.91  3.000
 62L  H14  C20  H12  107.71  3.000
 62L  H13  C20  H12  107.04  3.000
 62L  H14  C20  C04  110.05  3.000
 62L  H13  C20  C04  111.50  3.000
 62L  H12  C20  C04  112.44  3.000
 62L  H17  C22  H16  109.92  3.000
 62L  H17  C22  H15  110.17  3.000
 62L  H16  C22  H15  109.94  3.000
 62L  H17  C22  S07  110.48  3.000
 62L  H16  C22  S07  107.14  3.000
 62L  H15  C22  S07  109.14  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  Var_01    C09  N08  C05  C04    52.90  30.0  2
 62L  Var_02    C11  C09  N08  C05  -142.17  30.0  2
 62L  Var_03    C22  S07  C06  C01    70.15  30.0  1
 62L  Var_04    O17  C15  C10  C09    43.66  30.0  2
 62L  Var_05    H12  C20  C04  C03   106.85  30.0  2
 62L  Var_06    H9   C19  C12  C11    98.35  30.0  2
 62L  Var_07    H15  C22  S07  C06    62.14  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

