# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 06:58:47 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: ~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]c(c(C)c1[S](=O)(=O)Nc2ccc3c[nH]nc3c2)C(=O)Nc4ccc(F)cc4
#
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
 6Q8  6Q8  ~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide  ligand  48  30  .  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_6Q8
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
 6Q8  C13  C  CR16  0  -0.316  -4.9794  -1.1395  -1.1986
 6Q8  C15  C  CR15  0  -0.010  -3.9422  -3.4867  -1.5872
 6Q8  C21  C  C     0   0.510   2.3281   0.9385   0.4660
 6Q8  C24  C  CR6   0   0.366   4.1137  -0.7157   0.0867
 6Q8  C26  C  CR16  0  -0.407   6.4869  -0.5121   0.4551
 6Q8  C28  C  CR16  0  -0.402   5.4907  -2.6973   0.2430
 6Q8  C01  C  CH3   0  -0.730  -1.6227   1.0397  -2.5174
 6Q8  C02  C  CR5   0   0.394  -0.8404   1.3168  -1.2842
 6Q8  N03  N  NR15  0  -0.680   0.4294   0.9100  -1.1588
 6Q8  C04  C  CR5   0   0.154   0.9590   1.2788   0.0565
 6Q8  C05  C  CR5   0   0.066  -0.0174   1.9463   0.7623
 6Q8  C06  C  CR5   0  -0.365  -1.1505   1.9752  -0.0990
 6Q8  S07  S  S     0   1.332  -2.7272   2.5665   0.3154
 6Q8  O08  O  OS    0  -0.652  -2.6092   3.6420   1.2842
 6Q8  O09  O  OS    0  -0.642  -3.4742   2.7801  -0.9111
 6Q8  N10  N  NC1   0  -0.790  -3.5020   1.3247   1.1313
 6Q8  C11  C  CR6   0   0.231  -3.6574   0.1032   0.4187
 6Q8  C12  C  CR16  0  -0.263  -4.7693  -0.0072  -0.4664
 6Q8  C14  C  CR56  0  -0.108  -4.0709  -2.2097  -1.0492
 6Q8  N16  N  NR15  0  -0.399  -2.8559  -4.0058  -1.0121
 6Q8  N17  N  N     0  -0.316  -2.2384  -3.2186  -0.1445
 6Q8  C18  C  CR56  0   0.257  -2.9720  -2.1025  -0.1512
 6Q8  C19  C  CR16  0  -0.313  -2.7585  -0.9152   0.5825
 6Q8  O22  O  O     0  -0.454   2.9473   1.6058   1.2763
 6Q8  N23  N  NH1   0  -0.763   2.8361  -0.1781  -0.1306
 6Q8  C25  C  CR16  0  -0.278   5.2451   0.0775   0.2716
 6Q8  C27  C  CR6   0   0.513   6.5920  -1.8887   0.4399
 6Q8  C29  C  CR16  0  -0.317   4.2508  -2.1024   0.0730
 6Q8  F    F  F     0  -0.317   7.7973  -2.4557   0.6161
 6Q8  H1   H  HCR6  0   0.260  -5.8267  -1.2155  -1.8675
 6Q8  H2   H  HCR5  0   0.300  -4.5256  -4.0336  -2.3087
 6Q8  H3   H  HCH3  0   0.254   0.0820   3.5651   2.1632
 6Q8  H4   H  HCH3  0   0.235  -0.7855   2.1605   2.7523
 6Q8  H5   H  HCH3  0   0.256   0.9701   2.1284   2.6504
 6Q8  H6   H  HCR6  0   0.283   7.3644   0.1040   0.6002
 6Q8  H7   H  HCR6  0   0.284   5.5900  -3.7746   0.2300
 6Q8  H8   H  HCH3  0   0.266  -2.5399   0.5008  -2.2846
 6Q8  H9   H  HCH3  0   0.269  -1.8993   1.9597  -3.0290
 6Q8  H10  H  HCH3  0   0.260  -1.0395   0.4291  -3.2042
 6Q8  H11  H  HNR5  0   0.425   0.9451   0.4800  -1.9129
 6Q8  H12  H  HNC1  0   0.412  -3.1128   1.2095   2.0630
 6Q8  H13  H  HCR6  0   0.262  -5.4557   0.8245  -0.5380
 6Q8  H14  H  HNR5  0   0.433  -2.4843  -4.9280  -1.1863
 6Q8  H15  H  HCR6  0   0.265  -1.9139  -0.8215   1.2540
 6Q8  H16  H  HNH1  0   0.413   2.1830  -0.8050  -0.5758
 6Q8  H17  H  HCR6  0   0.280   5.1773   1.1542   0.2630
 6Q8  H18  H  HCR6  0   0.281   3.3795  -2.7293  -0.0712
 6Q8  C20  C  CH3   0  -0.738   0.0693   2.4752   2.1545

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
 6Q8  O09  S07  double    1.452  0.020  1.452
 6Q8  O08  S07  double    1.452  0.020  1.452
 6Q8  S07  N10  single    1.676  0.020  1.676
 6Q8  S07  C06  single    1.734  0.020  1.734
 6Q8  N10  C11  single    1.423  0.020  1.423
 6Q8  C01  C02  single    1.486  0.020  1.486
 6Q8  C06  C02  aromatic  1.391  0.020  1.391
 6Q8  C06  C05  aromatic  1.424  0.020  1.424
 6Q8  C02  N03  aromatic  1.339  0.020  1.339
 6Q8  C11  C19  aromatic  1.368  0.020  1.368
 6Q8  C11  C12  aromatic  1.425  0.020  1.425
 6Q8  C19  C18  aromatic  1.412  0.020  1.412
 6Q8  C05  C20  single    1.492  0.020  1.492
 6Q8  C05  C04  aromatic  1.377  0.020  1.377
 6Q8  C12  C13  aromatic  1.365  0.020  1.365
 6Q8  N03  C04  aromatic  1.376  0.020  1.376
 6Q8  C18  N17  aromatic  1.336  0.020  1.336
 6Q8  C18  C14  aromatic  1.423  0.020  1.423
 6Q8  C04  C21  single    1.469  0.020  1.469
 6Q8  N17  N16  aromatic  1.324  0.020  1.324
 6Q8  C13  C14  aromatic  1.412  0.020  1.412
 6Q8  C14  C15  aromatic  1.392  0.020  1.392
 6Q8  C21  O22  double    1.219  0.020  1.219
 6Q8  C21  N23  single    1.364  0.020  1.364
 6Q8  N16  C15  aromatic  1.334  0.020  1.334
 6Q8  N23  C24  single    1.403  0.020  1.403
 6Q8  C25  C24  aromatic  1.394  0.020  1.394
 6Q8  C25  C26  aromatic  1.387  0.020  1.387
 6Q8  C24  C29  aromatic  1.394  0.020  1.394
 6Q8  C26  C27  aromatic  1.381  0.020  1.381
 6Q8  C29  C28  aromatic  1.386  0.020  1.386
 6Q8  C27  C28  aromatic  1.380  0.020  1.380
 6Q8  C27  F    single    1.344  0.020  1.344
 6Q8  C13  H1   single    0.930  0.020  1.080
 6Q8  C15  H2   single    0.930  0.020  1.080
 6Q8  C20  H3   single    0.970  0.020  1.090
 6Q8  C20  H4   single    0.970  0.020  1.090
 6Q8  C20  H5   single    0.970  0.020  1.090
 6Q8  C26  H6   single    0.930  0.020  1.080
 6Q8  C28  H7   single    0.930  0.020  1.080
 6Q8  C01  H8   single    0.970  0.020  1.090
 6Q8  C01  H9   single    0.970  0.020  1.090
 6Q8  C01  H10  single    0.970  0.020  1.090
 6Q8  N03  H11  single    0.860  0.020  1.020
 6Q8  N10  H12  single    0.890  0.020  1.040
 6Q8  C12  H13  single    0.930  0.020  1.080
 6Q8  N16  H14  single    0.860  0.020  1.020
 6Q8  C19  H15  single    0.930  0.020  1.080
 6Q8  N23  H16  single    0.860  0.020  1.020
 6Q8  C25  H17  single    0.930  0.020  1.080
 6Q8  C29  H18  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
 6Q8  H1   C13  C14  121.07  3.000
 6Q8  H1   C13  C12  120.70  3.000
 6Q8  C14  C13  C12  118.24  3.000
 6Q8  H2   C15  N16  122.15  3.000
 6Q8  H2   C15  C14  132.44  3.000
 6Q8  N16  C15  C14  105.41  3.000
 6Q8  N23  C21  O22  123.35  3.000
 6Q8  N23  C21  C04  114.51  3.000
 6Q8  O22  C21  C04  122.14  3.000
 6Q8  C29  C24  C25  119.19  3.000
 6Q8  C29  C24  N23  118.00  3.000
 6Q8  C25  C24  N23  122.79  3.000
 6Q8  H6   C26  C27  120.49  3.000
 6Q8  H6   C26  C25  120.12  3.000
 6Q8  C27  C26  C25  119.38  3.000
 6Q8  H7   C28  C29  120.54  3.000
 6Q8  H7   C28  C27  120.78  3.000
 6Q8  C29  C28  C27  118.68  3.000
 6Q8  H10  C01  H9   108.28  3.000
 6Q8  H10  C01  H8   107.97  3.000
 6Q8  H9   C01  H8   107.75  3.000
 6Q8  H10  C01  C02  110.25  3.000
 6Q8  H9   C01  C02  111.47  3.000
 6Q8  H8   C01  C02  110.99  3.000
 6Q8  C06  C02  N03  105.99  3.000
 6Q8  N03  C02  C01  121.34  3.000
 6Q8  C06  C02  C01  132.68  3.000
 6Q8  H11  N03  C04  125.26  3.000
 6Q8  H11  N03  C02  122.93  3.000
 6Q8  C04  N03  C02  111.48  3.000
 6Q8  C05  C04  N03  108.04  3.000
 6Q8  N03  C04  C21  122.87  3.000
 6Q8  C05  C04  C21  129.06  3.000
 6Q8  C06  C05  C04  105.31  3.000
 6Q8  C04  C05  C20  127.50  3.000
 6Q8  C06  C05  C20  127.13  3.000
 6Q8  S07  C06  C05  125.88  3.000
 6Q8  C05  C06  C02  109.18  3.000
 6Q8  S07  C06  C02  124.59  3.000
 6Q8  N10  S07  O09  106.41  3.000
 6Q8  N10  S07  O08  105.16  3.000
 6Q8  O09  S07  O08  119.76  3.000
 6Q8  N10  S07  C06  106.50  3.000
 6Q8  O08  S07  C06  109.76  3.000
 6Q8  O09  S07  C06  108.43  3.000
 6Q8  H12  N10  C11  113.82  3.000
 6Q8  H12  N10  S07  110.69  3.000
 6Q8  C11  N10  S07  116.29  3.000
 6Q8  C19  C11  C12  121.95  3.000
 6Q8  C12  C11  N10  117.57  3.000
 6Q8  C19  C11  N10  120.49  3.000
 6Q8  H13  C12  C11  118.49  3.000
 6Q8  H13  C12  C13  120.34  3.000
 6Q8  C11  C12  C13  121.17  3.000
 6Q8  C18  C14  C15  103.98  3.000
 6Q8  C15  C14  C13  135.58  3.000
 6Q8  C18  C14  C13  120.44  3.000
 6Q8  H14  N16  N17  118.98  3.000
 6Q8  H14  N16  C15  125.51  3.000
 6Q8  N17  N16  C15  115.52  3.000
 6Q8  C18  N17  N16  103.73  3.000
 6Q8  C19  C18  N17  128.10  3.000
 6Q8  N17  C18  C14  111.37  3.000
 6Q8  C19  C18  C14  120.52  3.000
 6Q8  H15  C19  C18  120.85  3.000
 6Q8  H15  C19  C11  121.47  3.000
 6Q8  C18  C19  C11  117.67  3.000
 6Q8  H16  N23  C24  114.82  3.000
 6Q8  H16  N23  C21  117.42  3.000
 6Q8  C24  N23  C21  125.80  3.000
 6Q8  H17  C25  C26  118.79  3.000
 6Q8  H17  C25  C24  121.05  3.000
 6Q8  C26  C25  C24  120.15  3.000
 6Q8  F    C27  C28  119.16  3.000
 6Q8  F    C27  C26  119.18  3.000
 6Q8  C28  C27  C26  121.66  3.000
 6Q8  H18  C29  C28  119.19  3.000
 6Q8  H18  C29  C24  119.87  3.000
 6Q8  C28  C29  C24  120.94  3.000
 6Q8  H5   C20  H4   107.95  3.000
 6Q8  H5   C20  H3   107.83  3.000
 6Q8  H4   C20  H3   107.07  3.000
 6Q8  H5   C20  C05  111.18  3.000
 6Q8  H4   C20  C05  111.35  3.000
 6Q8  H3   C20  C05  111.26  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
 6Q8  CONST_01  C19  C11  C12  C13    0.00   0.0  0
 6Q8  CONST_02  C19  C18  C14  C13    0.00   0.0  0
 6Q8  CONST_03  N17  C18  C14  C13  180.00   0.0  0
 6Q8  CONST_04  N16  C15  C14  C13  180.00   0.0  0
 6Q8  CONST_05  C19  C18  C14  C15  180.00   0.0  0
 6Q8  CONST_06  N17  C18  C14  C15    0.00   0.0  0
 6Q8  CONST_07  C12  C13  C14  C15  180.00   0.0  0
 6Q8  CONST_08  C18  N17  N16  C15    0.00   0.0  0
 6Q8  CONST_09  C27  C26  C25  C24    0.00   0.0  0
 6Q8  CONST_10  C27  C28  C29  C24    0.00   0.0  0
 6Q8  CONST_11  C29  C24  C25  C26    0.00   0.0  0
 6Q8  CONST_12  C29  C28  C27  C26    0.00   0.0  0
 6Q8  CONST_13  C25  C24  C29  C28    0.00   0.0  0
 6Q8  CONST_14  C25  C26  C27  C28    0.00   0.0  0
 6Q8  CONST_15  C04  C05  C06  C02    0.00   0.0  0
 6Q8  CONST_16  C05  C04  N03  C02    0.00   0.0  0
 6Q8  CONST_17  C05  C06  C02  N03    0.00   0.0  0
 6Q8  CONST_18  C06  C05  C04  N03    0.00   0.0  0
 6Q8  CONST_19  C06  C02  N03  C04    0.00   0.0  0
 6Q8  CONST_20  N17  C18  C19  C11  180.00   0.0  0
 6Q8  CONST_21  C14  C18  C19  C11    0.00   0.0  0
 6Q8  CONST_22  C14  C13  C12  C11    0.00   0.0  0
 6Q8  CONST_23  C18  C19  C11  C12    0.00   0.0  0
 6Q8  CONST_24  C18  C14  C13  C12    0.00   0.0  0
 6Q8  CONST_25  N16  N17  C18  C14    0.00   0.0  0
 6Q8  CONST_26  N17  N16  C15  C14    0.00   0.0  0
 6Q8  CONST_27  C19  C18  N17  N16  180.00   0.0  0
 6Q8  CONST_28  C18  C14  C15  N16    0.00   0.0  0
 6Q8  CONST_29  N10  C11  C12  C13  180.00   0.0  0
 6Q8  CONST_30  C02  C06  C05  C20  180.00   0.0  0
 6Q8  CONST_31  N03  C04  C05  C20  180.00   0.0  0
 6Q8  CONST_32  C06  C05  C04  C21  180.00   0.0  0
 6Q8  CONST_33  C02  N03  C04  C21  180.00   0.0  0
 6Q8  CONST_34  N23  C24  C25  C26  180.00   0.0  0
 6Q8  CONST_35  N23  C24  C29  C28  180.00   0.0  0
 6Q8  CONST_36  C05  C06  C02  C01  180.00   0.0  0
 6Q8  CONST_37  C04  N03  C02  C01  180.00   0.0  0
 6Q8  CONST_38  S07  C06  C02  N03  180.00   0.0  0
 6Q8  CONST_39  S07  C06  C05  C04  180.00   0.0  0
 6Q8  CONST_40  C18  C19  C11  N10  180.00   0.0  0
 6Q8  CONST_41  F    C27  C26  C25  180.00   0.0  0
 6Q8  CONST_42  F    C27  C28  C29  180.00   0.0  0
 6Q8  CONST_43  H2   C15  C14  C13    0.00   0.0  0
 6Q8  CONST_44  H1   C13  C14  C15    0.00   0.0  0
 6Q8  CONST_45  H6   C26  C25  C24  180.00   0.0  0
 6Q8  CONST_46  H7   C28  C29  C24  180.00   0.0  0
 6Q8  CONST_47  H11  N03  C04  C05  180.00   0.0  0
 6Q8  CONST_48  H15  C19  C11  C12  180.00   0.0  0
 6Q8  CONST_49  H13  C12  C13  C14  180.00   0.0  0
 6Q8  CONST_50  H14  N16  C15  C14  180.00   0.0  0
 6Q8  CONST_51  H18  C29  C24  C25  180.00   0.0  0
 6Q8  CONST_52  H17  C25  C26  C27  180.00   0.0  0
 6Q8  CONST_53  C04  C21  N23  C24  180.00   0.0  0
 6Q8  CONST_60  O22  C21  N23  C24    0.00   0.0  0
 6Q8  Var_01    O09  S07  C06  C02  -23.73  30.0  3
 6Q8  Var_02    O22  C21  C04  N03  154.29  30.0  2
 6Q8  Var_03    C11  N10  S07  C06  -59.30  30.0  3
 6Q8  Var_04    H8   C01  C02  N03  123.66  30.0  2
 6Q8  Var_05    H3   C20  C05  C04  110.56  30.0  2

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
 6Q8  plan-1  C21  0.020
 6Q8  plan-1  C01  0.020
 6Q8  plan-1  C02  0.020
 6Q8  plan-1  N03  0.020
 6Q8  plan-1  C04  0.020
 6Q8  plan-1  C05  0.020
 6Q8  plan-1  C06  0.020
 6Q8  plan-1  S07  0.020
 6Q8  plan-1  H11  0.020
 6Q8  plan-1  C20  0.020
 6Q8  plan-2  C24  0.020
 6Q8  plan-2  C26  0.020
 6Q8  plan-2  C28  0.020
 6Q8  plan-2  N23  0.020
 6Q8  plan-2  C25  0.020
 6Q8  plan-2  C27  0.020
 6Q8  plan-2  C29  0.020
 6Q8  plan-2  F    0.020
 6Q8  plan-2  H6   0.020
 6Q8  plan-2  H7   0.020
 6Q8  plan-2  H17  0.020
 6Q8  plan-2  H18  0.020
 6Q8  plan-3  C13  0.020
 6Q8  plan-3  C15  0.020
 6Q8  plan-3  N10  0.020
 6Q8  plan-3  C11  0.020
 6Q8  plan-3  C12  0.020
 6Q8  plan-3  C14  0.020
 6Q8  plan-3  N16  0.020
 6Q8  plan-3  N17  0.020
 6Q8  plan-3  C18  0.020
 6Q8  plan-3  C19  0.020
 6Q8  plan-3  H1   0.020
 6Q8  plan-3  H2   0.020
 6Q8  plan-3  H13  0.020
 6Q8  plan-3  H14  0.020
 6Q8  plan-3  H15  0.020
 6Q8  plan-4  C21  0.020
 6Q8  plan-4  C24  0.020
 6Q8  plan-4  C04  0.020
 6Q8  plan-4  O22  0.020
 6Q8  plan-4  N23  0.020
 6Q8  plan-4  H16  0.020
 6Q8  plan-5  S07  0.020
 6Q8  plan-5  N10  0.020
 6Q8  plan-5  C11  0.020
 6Q8  plan-5  H12  0.020

