# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 14:54:19 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(N[S](=O)(=O)c2ccc(CN)cc2)c3[nH]cc(C#N)c13
#
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
 Q5J  Q5J  4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide  ligand  40  24  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q5J
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
 Q5J  C1   C  CR16  0  -0.339  -2.2963   1.4260   2.1023
 Q5J  C2   C  CR16  0  -0.279  -1.3304   2.2159   1.4676
 Q5J  C3   C  CR6   0   0.215  -0.7063   1.7938   0.3122
 Q5J  O1   O  OS    0  -0.639   1.8371   2.6211   1.6941
 Q5J  O2   O  OS    0  -0.650   2.6864   3.2359  -0.5980
 Q5J  C11  C  CR6   0  -0.231   2.2533   0.7008  -0.0253
 Q5J  C12  C  CR16  0  -0.205   1.9065  -0.2437   0.9313
 Q5J  C13  C  CR16  0  -0.273   2.0533  -1.5899   0.6367
 Q5J  C14  C  CR6   0   0.092   2.5451  -2.0002  -0.5990
 Q5J  C15  C  CR16  0  -0.287   2.9042  -1.0312  -1.5359
 Q5J  C16  C  CR16  0  -0.239   2.7617   0.3172  -1.2611
 Q5J  C17  C  CH2   0  -0.330   2.7122  -3.4589  -0.9369
 Q5J  C10  C  CR15  0   0.027  -1.2716  -1.3141  -1.4018
 Q5J  C4   C  CR56  0   0.397  -1.0891   0.5467  -0.1949
 Q5J  C5   C  CR56  0   0.122  -2.0601  -0.2497   0.4365
 Q5J  C6   C  CR6   0   0.010  -2.6822   0.1889   1.6153
 Q5J  C7   C  CH3   0  -0.757  -3.7124  -0.6425   2.3147
 Q5J  C8   C  CR5   0  -0.133  -2.1594  -1.4449  -0.3592
 Q5J  C9   C  CSP   0  -0.041  -2.9870  -2.5674  -0.1595
 Q5J  N1   N  NS    0  -0.265  -3.6550  -3.4959  -0.0017
 Q5J  N2   N  NR15  0  -0.679  -0.6444  -0.1280  -1.3000
 Q5J  N3   N  NC1   0  -0.818   0.3053   2.5800  -0.2916
 Q5J  N4   N  NH2   0  -0.792   1.8597  -4.3134  -0.1352
 Q5J  S1   S  S     0   1.364   1.8696   2.3981   0.2616
 Q5J  H1   H  HCR6  0   0.254  -2.7566   1.8001   3.0082
 Q5J  H2   H  HCR6  0   0.267  -1.0645   3.1772   1.8858
 Q5J  H3   H  HCR6  0   0.285   1.5141   0.0577   1.8929
 Q5J  H4   H  HCR6  0   0.266   1.7721  -2.3313   1.3717
 Q5J  H5   H  HCR6  0   0.266   3.2910  -1.3357  -2.5008
 Q5J  H6   H  HCR6  0   0.288   3.0309   1.0526  -2.0078
 Q5J  H7   H  HCH2  0   0.224   2.5776  -3.5772  -2.0203
 Q5J  H8   H  HCH2  0   0.256   3.7522  -3.7340  -0.7368
 Q5J  H9   H  HCR5  0   0.319  -1.0604  -1.9958  -2.2095
 Q5J  H10  H  HCH3  0   0.252  -4.5867  -0.8116   1.6841
 Q5J  H11  H  HCH3  0   0.251  -3.3174  -1.6225   2.5864
 Q5J  H12  H  HCH3  0   0.259  -4.0494  -0.1561   3.2282
 Q5J  H13  H  HNR5  0   0.421   0.0582   0.1904  -1.9486
 Q5J  H14  H  HNC1  0   0.419   0.2550   2.7029  -1.2978
 Q5J  H15  H  HNH2  0   0.341   0.8952  -4.2047  -0.4231
 Q5J  H16  H  HNH2  0   0.361   2.0962  -5.2807  -0.3117

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
 Q5J  C17  N4   single    1.449  0.020  1.449
 Q5J  C17  C14  single    1.507  0.020  1.507
 Q5J  C13  C14  aromatic  1.392  0.020  1.392
 Q5J  C13  C12  aromatic  1.386  0.020  1.386
 Q5J  C14  C15  aromatic  1.395  0.020  1.395
 Q5J  C12  C11  aromatic  1.388  0.020  1.388
 Q5J  C15  C16  aromatic  1.383  0.020  1.383
 Q5J  O2   S1   double    1.452  0.020  1.452
 Q5J  C11  C16  aromatic  1.390  0.020  1.390
 Q5J  C11  S1   single    1.764  0.020  1.764
 Q5J  O1   S1   double    1.450  0.020  1.450
 Q5J  S1   N3   single    1.669  0.020  1.669
 Q5J  N3   C3   single    1.416  0.020  1.416
 Q5J  C2   C3   aromatic  1.379  0.020  1.379
 Q5J  C2   C1   aromatic  1.400  0.020  1.400
 Q5J  C3   C4   aromatic  1.400  0.020  1.400
 Q5J  C1   C6   aromatic  1.384  0.020  1.384
 Q5J  C4   N2   aromatic  1.369  0.020  1.369
 Q5J  C4   C5   aromatic  1.406  0.020  1.406
 Q5J  C6   C5   aromatic  1.403  0.020  1.403
 Q5J  C6   C7   single    1.497  0.020  1.497
 Q5J  N2   C10  aromatic  1.346  0.020  1.346
 Q5J  C5   C8   aromatic  1.439  0.020  1.439
 Q5J  C10  C8   aromatic  1.376  0.020  1.376
 Q5J  C8   C9   single    1.409  0.020  1.409
 Q5J  C9   N1   triple    1.155  0.020  1.155
 Q5J  C1   H1   single    0.930  0.020  1.080
 Q5J  C2   H2   single    0.930  0.020  1.080
 Q5J  C12  H3   single    0.930  0.020  1.080
 Q5J  C13  H4   single    0.930  0.020  1.080
 Q5J  C15  H5   single    0.930  0.020  1.080
 Q5J  C16  H6   single    0.930  0.020  1.080
 Q5J  C17  H7   single    0.970  0.020  1.090
 Q5J  C17  H8   single    0.970  0.020  1.090
 Q5J  C10  H9   single    0.930  0.020  1.080
 Q5J  C7   H10  single    0.970  0.020  1.090
 Q5J  C7   H11  single    0.970  0.020  1.090
 Q5J  C7   H12  single    0.970  0.020  1.090
 Q5J  N2   H13  single    0.860  0.020  1.020
 Q5J  N3   H14  single    0.890  0.020  1.040
 Q5J  N4   H15  single    0.890  0.020  1.040
 Q5J  N4   H16  single    0.890  0.020  1.040

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
 Q5J  H1   C1   C6   118.99  3.000
 Q5J  H1   C1   C2   118.53  3.000
 Q5J  C6   C1   C2   122.48  3.000
 Q5J  H2   C2   C3   118.99  3.000
 Q5J  H2   C2   C1   119.73  3.000
 Q5J  C3   C2   C1   121.28  3.000
 Q5J  N3   C3   C4   122.38  3.000
 Q5J  C4   C3   C2   116.90  3.000
 Q5J  N3   C3   C2   120.68  3.000
 Q5J  S1   C11  C16  119.32  3.000
 Q5J  S1   C11  C12  119.23  3.000
 Q5J  C16  C11  C12  121.07  3.000
 Q5J  H3   C12  C13  119.88  3.000
 Q5J  H3   C12  C11  120.91  3.000
 Q5J  C13  C12  C11  119.20  3.000
 Q5J  H4   C13  C14  119.56  3.000
 Q5J  H4   C13  C12  119.61  3.000
 Q5J  C14  C13  C12  120.83  3.000
 Q5J  C17  C14  C15  119.56  3.000
 Q5J  C15  C14  C13  118.85  3.000
 Q5J  C17  C14  C13  121.58  3.000
 Q5J  H5   C15  C16  119.19  3.000
 Q5J  H5   C15  C14  119.67  3.000
 Q5J  C16  C15  C14  121.14  3.000
 Q5J  H6   C16  C15  119.98  3.000
 Q5J  H6   C16  C11  121.12  3.000
 Q5J  C15  C16  C11  118.89  3.000
 Q5J  H8   C17  H7   105.66  3.000
 Q5J  H8   C17  N4   108.04  3.000
 Q5J  H7   C17  N4   114.22  3.000
 Q5J  H8   C17  C14  107.92  3.000
 Q5J  H7   C17  C14  108.18  3.000
 Q5J  N4   C17  C14  112.43  3.000
 Q5J  H9   C10  N2   121.53  3.000
 Q5J  H9   C10  C8   129.37  3.000
 Q5J  N2   C10  C8   109.10  3.000
 Q5J  N2   C4   C5   107.93  3.000
 Q5J  C5   C4   C3   122.07  3.000
 Q5J  N2   C4   C3   129.99  3.000
 Q5J  C8   C5   C6   133.90  3.000
 Q5J  C8   C5   C4   105.65  3.000
 Q5J  C6   C5   C4   120.44  3.000
 Q5J  C7   C6   C5   121.59  3.000
 Q5J  C7   C6   C1   121.58  3.000
 Q5J  C5   C6   C1   116.83  3.000
 Q5J  H12  C7   H11  107.73  3.000
 Q5J  H12  C7   H10  107.83  3.000
 Q5J  H11  C7   H10  107.14  3.000
 Q5J  H12  C7   C6   110.91  3.000
 Q5J  H11  C7   C6   111.47  3.000
 Q5J  H10  C7   C6   111.56  3.000
 Q5J  C9   C8   C5   128.59  3.000
 Q5J  C9   C8   C10  124.21  3.000
 Q5J  C5   C8   C10  107.19  3.000
 Q5J  N1   C9   C8   180.00  3.000
 Q5J  H13  N2   C4   126.18  3.000
 Q5J  H13  N2   C10  123.69  3.000
 Q5J  C4   N2   C10  110.13  3.000
 Q5J  H14  N3   S1   112.85  3.000
 Q5J  H14  N3   C3   117.02  3.000
 Q5J  S1   N3   C3   117.88  3.000
 Q5J  H16  N4   H15  106.01  3.000
 Q5J  H16  N4   C17  109.27  3.000
 Q5J  H15  N4   C17  109.87  3.000
 Q5J  N3   S1   C11  104.77  3.000
 Q5J  N3   S1   O2   105.55  3.000
 Q5J  C11  S1   O2   109.67  3.000
 Q5J  N3   S1   O1   106.84  3.000
 Q5J  C11  S1   O1   108.28  3.000
 Q5J  O2   S1   O1   120.58  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
 Q5J  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 Q5J  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 Q5J  CONST_03  C8   C5   C6   C1   180.00   0.0  0
 Q5J  CONST_04  N2   C4   C3   C2   180.00   0.0  0
 Q5J  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 Q5J  CONST_06  C5   C6   C1   C2     0.00   0.0  0
 Q5J  CONST_07  C6   C1   C2   C3     0.00   0.0  0
 Q5J  CONST_08  C10  N2   C4   C3   180.00   0.0  0
 Q5J  CONST_09  C6   C5   C4   C3     0.00   0.0  0
 Q5J  CONST_10  C8   C5   C4   C3   180.00   0.0  0
 Q5J  CONST_11  C14  C13  C12  C11    0.00   0.0  0
 Q5J  CONST_12  C14  C15  C16  C11    0.00   0.0  0
 Q5J  CONST_13  C15  C14  C13  C12    0.00   0.0  0
 Q5J  CONST_14  C15  C16  C11  C12    0.00   0.0  0
 Q5J  CONST_15  C16  C15  C14  C13    0.00   0.0  0
 Q5J  CONST_16  C16  C11  C12  C13    0.00   0.0  0
 Q5J  CONST_17  C5   C4   N2   C10    0.00   0.0  0
 Q5J  CONST_18  C4   C5   C8   C10    0.00   0.0  0
 Q5J  CONST_19  C6   C5   C8   C10  180.00   0.0  0
 Q5J  CONST_20  C8   C10  N2   C4     0.00   0.0  0
 Q5J  CONST_21  N2   C10  C8   C5     0.00   0.0  0
 Q5J  CONST_22  N2   C4   C5   C6   180.00   0.0  0
 Q5J  CONST_23  N2   C4   C5   C8     0.00   0.0  0
 Q5J  CONST_24  N3   C3   C2   C1   180.00   0.0  0
 Q5J  CONST_25  C7   C6   C1   C2   180.00   0.0  0
 Q5J  CONST_26  C17  C14  C13  C12  180.00   0.0  0
 Q5J  CONST_27  S1   C11  C12  C13  180.00   0.0  0
 Q5J  CONST_28  S1   C11  C16  C15  180.00   0.0  0
 Q5J  CONST_29  C17  C14  C15  C16  180.00   0.0  0
 Q5J  CONST_30  C7   C6   C5   C4   180.00   0.0  0
 Q5J  CONST_31  C9   C8   C5   C4   180.00   0.0  0
 Q5J  CONST_32  N3   C3   C4   C5   180.00   0.0  0
 Q5J  CONST_33  C9   C8   C5   C6     0.00   0.0  0
 Q5J  CONST_34  C8   C5   C6   C7     0.00   0.0  0
 Q5J  CONST_35  N2   C10  C8   C9   180.00   0.0  0
 Q5J  CONST_36  N3   C3   C4   N2     0.00   0.0  0
 Q5J  CONST_37  H1   C1   C2   C3   180.00   0.0  0
 Q5J  CONST_38  H13  N2   C4   C3     0.00   0.0  0
 Q5J  CONST_39  H4   C13  C12  C11  180.00   0.0  0
 Q5J  CONST_40  H5   C15  C16  C11  180.00   0.0  0
 Q5J  CONST_41  H6   C16  C11  C12  180.00   0.0  0
 Q5J  CONST_42  H3   C12  C13  C14  180.00   0.0  0
 Q5J  CONST_43  H2   C2   C3   C4   180.00   0.0  0
 Q5J  CONST_44  H9   C10  N2   C4   180.00   0.0  0
 Q5J  Var_01    C11  S1   N3   C3    59.90  30.0  1
 Q5J  Var_02    C12  C11  S1   O1    27.54  30.0  2
 Q5J  Var_03    N4   C17  C14  C13   22.94  30.0  2
 Q5J  Var_04    H10  C7   C6   C1   118.06  30.0  2
 Q5J  Var_05    H15  N4   C17  C14   71.52  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
 Q5J  plan-1  C11  0.020
 Q5J  plan-1  C12  0.020
 Q5J  plan-1  C13  0.020
 Q5J  plan-1  C14  0.020
 Q5J  plan-1  C15  0.020
 Q5J  plan-1  C16  0.020
 Q5J  plan-1  C17  0.020
 Q5J  plan-1  S1   0.020
 Q5J  plan-1  H3   0.020
 Q5J  plan-1  H4   0.020
 Q5J  plan-1  H5   0.020
 Q5J  plan-1  H6   0.020
 Q5J  plan-2  C1   0.020
 Q5J  plan-2  C2   0.020
 Q5J  plan-2  C3   0.020
 Q5J  plan-2  C10  0.020
 Q5J  plan-2  C4   0.020
 Q5J  plan-2  C5   0.020
 Q5J  plan-2  C6   0.020
 Q5J  plan-2  C7   0.020
 Q5J  plan-2  C8   0.020
 Q5J  plan-2  C9   0.020
 Q5J  plan-2  N1   0.020
 Q5J  plan-2  N2   0.020
 Q5J  plan-2  N3   0.020
 Q5J  plan-2  H1   0.020
 Q5J  plan-2  H2   0.020
 Q5J  plan-2  H9   0.020
 Q5J  plan-2  H13  0.020
 Q5J  plan-3  C3   0.020
 Q5J  plan-3  N3   0.020
 Q5J  plan-3  S1   0.020
 Q5J  plan-3  H14  0.020

