# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 07:41:44 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 3-{[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ncc(c(OC)n1)c2ccc3c(Nc4cccc(c4)C(O)=O)c(cnc3c2)[S](N)(=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
 38K  38K  '3-{[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino}benzoic acid'  ligand  52  34  .  2022-07-22  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_38K
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
 38K  O30  O  OS     0  -0.654    3.3005   3.6527   0.4444
 38K  S28  S  S      0   1.353    3.3916   2.2053   0.3293
 38K  O29  O  OS     0  -0.636    3.9543   1.6192  -0.8716
 38K  N31  N  NC2    0  -0.877    4.3437   1.7308   1.5791
 38K  C10  C  CR6    0  -0.379    1.7312   1.6047   0.5330
 38K  C9   C  CR6    0   0.488    1.2360   0.4357  -0.0440
 38K  N8   N  NH1    0  -0.779    2.0032  -0.5295  -0.6160
 38K  C4   C  CR6    0   0.332    3.1694  -1.0928  -0.0691
 38K  C3   C  CR16   0  -0.344    4.1600  -1.5628  -0.9233
 38K  C5   C  CR16   0  -0.343    3.3040  -1.2585   1.3070
 38K  C6   C  CR16   0  -0.246    4.4501  -1.8609   1.8121
 38K  C7   C  CR16   0  -0.296    5.4393  -2.3214   0.9563
 38K  C2   C  CR6    0  -0.095    5.2955  -2.1864  -0.4233
 38K  C1   C  C      0   0.404    6.3744  -2.6956  -1.3754
 38K  O47  O  OC    -1  -0.590    7.3731  -3.2215  -0.8501
 38K  O49  O  O      0  -0.589    6.1605  -2.5404  -2.5923
 38K  C11  C  CR16   0  -0.067    0.8302   2.5070   1.1455
 38K  N12  N  N      0  -0.447   -0.4603   2.3609   1.1795
 38K  C13  C  CR66   0   0.223   -0.9862   1.2681   0.5703
 38K  C14  C  CR66   0   0.010   -0.1904   0.2725  -0.0368
 38K  C18  C  CR16   0  -0.359   -2.3883   1.1331   0.5685
 38K  C17  C  CR6    0   0.097   -3.0031   0.0407   0.0038
 38K  C16  C  CR16   0  -0.281   -2.1980  -0.9694  -0.5704
 38K  C15  C  CR16   0  -0.301   -0.8352  -0.8598  -0.5804
 38K  C19  C  CR6    0  -0.160   -4.4662  -0.0937   0.0588
 38K  C20  C  CR6    0   0.549   -5.2674  -0.4179  -1.0581
 38K  O24  O  O2     0  -0.448   -4.6643  -0.5925  -2.2168
 38K  C25  C  CH3    0  -0.422   -5.4553  -0.9024  -3.3625
 38K  N25  N  N      0  -0.488   -6.5729  -0.5262  -0.9802
 38K  C21  C  CR6    0   0.599   -7.1278  -0.3082   0.2069
 38K  O26  O  O2     0  -0.444   -8.4434  -0.4367   0.2064
 38K  C27  C  CH3    0  -0.416   -9.1464  -0.2110   1.4235
 38K  N22  N  N      0  -0.478   -6.4999   0.0098   1.3190
 38K  C23  C  CR16   0  -0.025   -5.1745   0.1113   1.2238
 38K  H1   H  HNC2   0   0.416    4.0435   2.0820   2.4816
 38K  H2   H  HNC2   0   0.421    4.5242   0.7332   1.6099
 38K  H3   H  HNH1   0   0.416    1.5689  -1.0797  -1.3403
 38K  H4   H  HCR6   0   0.255    4.0463  -1.4353  -1.9920
 38K  H5   H  HCR6   0   0.281    2.5219  -0.9279   1.9803
 38K  H6   H  HCR6   0   0.262    4.5571  -1.9825   2.8824
 38K  H7   H  HCR6   0   0.248    6.3251  -2.7938   1.3578
 38K  H9   H  HCR6   0   0.283    1.2193   3.4012   1.6172
 38K  H10  H  HCR6   0   0.265   -2.9690   1.9282   1.0197
 38K  H11  H  HCR6   0   0.264   -2.6566  -1.8587  -0.9792
 38K  H12  H  HCR6   0   0.261   -0.2657  -1.6773  -1.0005
 38K  H13  H  HCH3   0   0.255   -4.7561  -0.9726  -4.1904
 38K  H14  H  HCH3   0   0.241   -5.9748  -1.8526  -3.2422
 38K  H15  H  HCH3   0   0.240   -6.1855  -0.1197  -3.5659
 38K  H16  H  HCH3   0   0.236   -8.9987   0.8048   1.7899
 38K  H17  H  HCH3   0   0.252  -10.1965  -0.3616   1.1891
 38K  H18  H  HCH3   0   0.236   -8.8433  -0.9140   2.1993
 38K  H19  H  HCR6   0   0.278   -4.6458   0.3576   2.1383

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
 38K  C27  O26  single    1.424  0.020  1.424
 38K  O26  C21  single    1.322  0.020  1.322
 38K  C21  N22  aromatic  1.316  0.020  1.316
 38K  C21  N25  aromatic  1.328  0.020  1.328
 38K  N22  C23  aromatic  1.333  0.020  1.333
 38K  N25  C20  aromatic  1.312  0.020  1.312
 38K  C25  O24  single    1.426  0.020  1.426
 38K  C23  C19  aromatic  1.379  0.020  1.379
 38K  C20  C19  aromatic  1.412  0.020  1.412
 38K  C20  O24  single    1.318  0.020  1.318
 38K  C19  C17  single    1.470  0.020  1.470
 38K  C17  C16  aromatic  1.414  0.020  1.414
 38K  C17  C18  aromatic  1.375  0.020  1.375
 38K  C16  C15  aromatic  1.367  0.020  1.367
 38K  C6   C7   aromatic  1.387  0.020  1.387
 38K  C6   C5   aromatic  1.390  0.020  1.390
 38K  C7   C2   aromatic  1.394  0.020  1.394
 38K  C18  C13  aromatic  1.409  0.020  1.409
 38K  C15  C14  aromatic  1.412  0.020  1.412
 38K  C5   C4   aromatic  1.393  0.020  1.393
 38K  C2   C1   single    1.526  0.020  1.526
 38K  C2   C3   aromatic  1.389  0.020  1.389
 38K  O49  C1   deloc     1.245  0.020  1.245
 38K  C1   O47  deloc     1.245  0.020  1.245
 38K  C13  C14  aromatic  1.412  0.020  1.412
 38K  C13  N12  aromatic  1.357  0.020  1.357
 38K  C14  C9   aromatic  1.436  0.020  1.436
 38K  C4   C3   aromatic  1.390  0.020  1.390
 38K  C4   N8   single    1.406  0.020  1.406
 38K  N12  C11  aromatic  1.299  0.020  1.299
 38K  C9   N8   single    1.359  0.020  1.359
 38K  C9   C10  aromatic  1.394  0.020  1.394
 38K  C11  C10  aromatic  1.415  0.020  1.415
 38K  C10  S28  single    1.777  0.020  1.777
 38K  N31  S28  single    1.641  0.020  1.641
 38K  S28  O30  double    1.455  0.020  1.455
 38K  S28  O29  double    1.450  0.020  1.450
 38K  N31  H1   single    0.890  0.020  1.040
 38K  N31  H2   single    0.890  0.020  1.040
 38K  N8   H3   single    0.890  0.020  1.040
 38K  C3   H4   single    0.930  0.020  1.080
 38K  C5   H5   single    0.930  0.020  1.080
 38K  C6   H6   single    0.930  0.020  1.080
 38K  C7   H7   single    0.930  0.020  1.080
 38K  C11  H9   single    0.930  0.020  1.080
 38K  C18  H10  single    0.930  0.020  1.080
 38K  C16  H11  single    0.930  0.020  1.080
 38K  C15  H12  single    0.930  0.020  1.080
 38K  C25  H13  single    0.970  0.020  1.090
 38K  C25  H14  single    0.970  0.020  1.090
 38K  C25  H15  single    0.970  0.020  1.090
 38K  C27  H16  single    0.970  0.020  1.090
 38K  C27  H17  single    0.970  0.020  1.090
 38K  C27  H18  single    0.970  0.020  1.090
 38K  C23  H19  single    0.930  0.020  1.080

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
 38K  C10  S28  N31  110.92  3.000
 38K  N31  S28  O29  106.78  3.000
 38K  C10  S28  O29  108.71  3.000
 38K  O29  S28  O30  119.47  3.000
 38K  N31  S28  O30  105.30  3.000
 38K  C10  S28  O30  105.58  3.000
 38K  H2   N31  H1   111.49  3.000
 38K  H2   N31  S28  114.25  3.000
 38K  H1   N31  S28  113.94  3.000
 38K  C11  C10  C9   119.19  3.000
 38K  C11  C10  S28  115.41  3.000
 38K  C9   C10  S28  124.58  3.000
 38K  C14  C9   N8   118.83  3.000
 38K  N8   C9   C10  124.68  3.000
 38K  C14  C9   C10  116.49  3.000
 38K  H3   N8   C4   114.72  3.000
 38K  H3   N8   C9   116.54  3.000
 38K  C4   N8   C9   126.09  3.000
 38K  C5   C4   C3   119.88  3.000
 38K  C3   C4   N8   119.19  3.000
 38K  C5   C4   N8   120.82  3.000
 38K  H4   C3   C2   119.63  3.000
 38K  H4   C3   C4   119.48  3.000
 38K  C2   C3   C4   120.89  3.000
 38K  H5   C5   C6   120.11  3.000
 38K  H5   C5   C4   120.52  3.000
 38K  C6   C5   C4   119.37  3.000
 38K  H6   C6   C7   120.16  3.000
 38K  H6   C6   C5   119.31  3.000
 38K  C7   C6   C5   120.53  3.000
 38K  H7   C7   C2   119.64  3.000
 38K  H7   C7   C6   120.02  3.000
 38K  C2   C7   C6   120.34  3.000
 38K  C1   C2   C7   120.81  3.000
 38K  C1   C2   C3   120.22  3.000
 38K  C7   C2   C3   118.97  3.000
 38K  O49  C1   O47  127.07  3.000
 38K  O47  C1   C2   116.41  3.000
 38K  O49  C1   C2   116.52  3.000
 38K  H9   C11  N12  115.99  3.000
 38K  H9   C11  C10  119.10  3.000
 38K  N12  C11  C10  124.91  3.000
 38K  C13  N12  C11  117.63  3.000
 38K  C18  C13  C14  119.54  3.000
 38K  C14  C13  N12  122.85  3.000
 38K  C18  C13  N12  117.61  3.000
 38K  C15  C14  C13  118.28  3.000
 38K  C13  C14  C9   118.82  3.000
 38K  C15  C14  C9   122.89  3.000
 38K  H10  C18  C17  120.98  3.000
 38K  H10  C18  C13  117.57  3.000
 38K  C17  C18  C13  121.45  3.000
 38K  C19  C17  C16  121.11  3.000
 38K  C16  C17  C18  118.68  3.000
 38K  C19  C17  C18  120.15  3.000
 38K  H11  C16  C15  119.09  3.000
 38K  H11  C16  C17  119.99  3.000
 38K  C15  C16  C17  120.89  3.000
 38K  H12  C15  C16  117.85  3.000
 38K  H12  C15  C14  121.03  3.000
 38K  C16  C15  C14  121.11  3.000
 38K  C23  C19  C20  114.26  3.000
 38K  C20  C19  C17  123.77  3.000
 38K  C23  C19  C17  121.96  3.000
 38K  N25  C20  O24  119.77  3.000
 38K  O24  C20  C19  117.78  3.000
 38K  N25  C20  C19  122.44  3.000
 38K  C25  O24  C20  118.76  3.000
 38K  H15  C25  H14  109.12  3.000
 38K  H15  C25  H13  109.61  3.000
 38K  H14  C25  H13  109.55  3.000
 38K  H15  C25  O24  111.44  3.000
 38K  H14  C25  O24  111.42  3.000
 38K  H13  C25  O24  105.62  3.000
 38K  C21  N25  C20  117.07  3.000
 38K  N22  C21  O26  119.91  3.000
 38K  N22  C21  N25  126.55  3.000
 38K  O26  C21  N25  113.54  3.000
 38K  C27  O26  C21  118.40  3.000
 38K  H18  C27  H17  109.45  3.000
 38K  H18  C27  H16  108.92  3.000
 38K  H17  C27  H16  109.43  3.000
 38K  H18  C27  O26  111.66  3.000
 38K  H17  C27  O26  105.71  3.000
 38K  H16  C27  O26  111.61  3.000
 38K  C23  N22  C21  115.62  3.000
 38K  H19  C23  N22  116.22  3.000
 38K  H19  C23  C19  119.72  3.000
 38K  N22  C23  C19  124.06  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
 38K  CONST_01  C15  C14  C9   C10  180.00   0.0  0
 38K  CONST_02  C13  C14  C9   C10    0.00   0.0  0
 38K  CONST_03  C13  N12  C11  C10    0.00   0.0  0
 38K  CONST_04  C16  C15  C14  C9   180.00   0.0  0
 38K  CONST_05  C18  C13  C14  C9   180.00   0.0  0
 38K  CONST_06  N12  C13  C14  C9     0.00   0.0  0
 38K  CONST_07  N12  C11  C10  C9     0.00   0.0  0
 38K  CONST_08  C7   C6   C5   C4     0.00   0.0  0
 38K  CONST_09  C7   C2   C3   C4     0.00   0.0  0
 38K  CONST_10  C6   C7   C2   C3     0.00   0.0  0
 38K  CONST_11  C6   C5   C4   C3     0.00   0.0  0
 38K  CONST_12  C2   C7   C6   C5     0.00   0.0  0
 38K  CONST_13  C2   C3   C4   C5     0.00   0.0  0
 38K  CONST_14  C18  C13  N12  C11  180.00   0.0  0
 38K  CONST_15  C14  C13  N12  C11    0.00   0.0  0
 38K  CONST_16  C14  C9   C10  C11    0.00   0.0  0
 38K  CONST_17  C17  C18  C13  N12  180.00   0.0  0
 38K  CONST_18  C15  C14  C13  N12  180.00   0.0  0
 38K  CONST_19  C19  C17  C18  C13  180.00   0.0  0
 38K  CONST_20  C16  C17  C18  C13    0.00   0.0  0
 38K  CONST_21  C16  C15  C14  C13    0.00   0.0  0
 38K  CONST_22  C17  C16  C15  C14    0.00   0.0  0
 38K  CONST_23  C17  C18  C13  C14    0.00   0.0  0
 38K  CONST_26  C15  C16  C17  C18    0.00   0.0  0
 38K  CONST_27  C15  C14  C13  C18    0.00   0.0  0
 38K  CONST_28  N22  C23  C19  C17  180.00   0.0  0
 38K  CONST_29  N25  C20  C19  C17  180.00   0.0  0
 38K  CONST_32  C19  C17  C16  C15  180.00   0.0  0
 38K  CONST_33  C21  N22  C23  C19    0.00   0.0  0
 38K  CONST_34  C21  N25  C20  C19    0.00   0.0  0
 38K  CONST_35  N22  C21  N25  C20    0.00   0.0  0
 38K  CONST_36  N22  C23  C19  C20    0.00   0.0  0
 38K  CONST_37  C23  N22  C21  N25    0.00   0.0  0
 38K  CONST_38  C23  C19  C20  N25    0.00   0.0  0
 38K  CONST_39  C14  C9   C10  S28  180.00   0.0  0
 38K  CONST_40  N12  C11  C10  S28  180.00   0.0  0
 38K  CONST_41  C6   C5   C4   N8   180.00   0.0  0
 38K  CONST_42  C2   C3   C4   N8   180.00   0.0  0
 38K  CONST_43  C15  C14  C9   N8     0.00   0.0  0
 38K  CONST_44  C13  C14  C9   N8   180.00   0.0  0
 38K  CONST_45  C11  C10  C9   N8   180.00   0.0  0
 38K  CONST_46  C1   C2   C3   C4   180.00   0.0  0
 38K  CONST_47  C1   C2   C7   C6   180.00   0.0  0
 38K  CONST_48  O24  C20  C19  C17    0.00   0.0  0
 38K  CONST_49  O26  C21  N25  C20  180.00   0.0  0
 38K  CONST_50  C21  N25  C20  O24  180.00   0.0  0
 38K  CONST_51  C23  C19  C20  O24  180.00   0.0  0
 38K  CONST_52  C23  N22  C21  O26  180.00   0.0  0
 38K  CONST_53  H12  C15  C14  C9     0.00   0.0  0
 38K  CONST_54  H9   C11  C10  C9   180.00   0.0  0
 38K  CONST_55  H6   C6   C5   C4   180.00   0.0  0
 38K  CONST_56  H7   C7   C2   C3   180.00   0.0  0
 38K  CONST_57  H5   C5   C4   C3   180.00   0.0  0
 38K  CONST_58  H4   C3   C4   C5   180.00   0.0  0
 38K  CONST_59  H10  C18  C13  N12    0.00   0.0  0
 38K  CONST_60  H11  C16  C15  C14  180.00   0.0  0
 38K  CONST_61  H19  C23  C19  C17    0.00   0.0  0
 38K  Var_01    C4   N8   C9   C10   46.82  30.0  2
 38K  Var_02    C5   C4   N8   C9    33.52  30.0  3
 38K  Var_03    C9   C10  S28  O30  150.77  30.0  2
 38K  Var_04    O49  C1   C2   C3    -1.26  30.0  2
 38K  Var_05    N25  C20  O24  C25   -0.24  30.0  1
 38K  Var_06    N22  C21  O26  C27    0.59  30.0  2
 38K  Var_07    H1   N31  S28  C10  -61.57  30.0  3
 38K  Var_08    H13  C25  O24  C20  178.50  30.0  3
 38K  Var_09    H16  C27  O26  C21   60.65  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
 38K  plan-1  N8   0.020
 38K  plan-1  C4   0.020
 38K  plan-1  C3   0.020
 38K  plan-1  C5   0.020
 38K  plan-1  C6   0.020
 38K  plan-1  C7   0.020
 38K  plan-1  C2   0.020
 38K  plan-1  C1   0.020
 38K  plan-1  H4   0.020
 38K  plan-1  H5   0.020
 38K  plan-1  H6   0.020
 38K  plan-1  H7   0.020
 38K  plan-2  C17  0.020
 38K  plan-2  C19  0.020
 38K  plan-2  C20  0.020
 38K  plan-2  O24  0.020
 38K  plan-2  N25  0.020
 38K  plan-2  C21  0.020
 38K  plan-2  O26  0.020
 38K  plan-2  N22  0.020
 38K  plan-2  C23  0.020
 38K  plan-2  H19  0.020
 38K  plan-3  S28  0.020
 38K  plan-3  C10  0.020
 38K  plan-3  C9   0.020
 38K  plan-3  N8   0.020
 38K  plan-3  C11  0.020
 38K  plan-3  N12  0.020
 38K  plan-3  C13  0.020
 38K  plan-3  C14  0.020
 38K  plan-3  C18  0.020
 38K  plan-3  C17  0.020
 38K  plan-3  C16  0.020
 38K  plan-3  C15  0.020
 38K  plan-3  C19  0.020
 38K  plan-3  H9   0.020
 38K  plan-3  H10  0.020
 38K  plan-3  H11  0.020
 38K  plan-3  H12  0.020
 38K  plan-4  C2   0.020
 38K  plan-4  C1   0.020
 38K  plan-4  O47  0.020
 38K  plan-4  O49  0.020

