# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 02:41:29 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: N-[4-(piperidin-1-ylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NCc1ccc(cc1)[S](=O)(=O)N2CCCCC2)c3[nH]c4ccncc4c3
#
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
 1QR  1QR  N-[4-(piperidin-1-ylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide  ligand  50  28  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1QR
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
 1QR  C4   C  CR16  0  -0.223  -2.3162   0.4056  -1.5214
 1QR  C5   C  CR16  0  -0.295  -1.2753  -0.4654  -1.8072
 1QR  C6   C  CR6   0   0.149  -0.5243  -1.0389  -0.7880
 1QR  C7   C  CH2   0  -0.401   0.6198  -1.9684  -1.1053
 1QR  C13  C  CR56  0  -0.024   5.9989  -0.1681   0.8412
 1QR  C17  C  CR16  0  -0.373   6.2566   1.7941  -0.5767
 1QR  C26  C  CH2   0  -0.439  -5.1428  -1.4434   1.4099
 1QR  C28  C  CH2   0  -0.439  -5.6126  -1.2283  -1.0415
 1QR  C1   C  CR16  0  -0.285  -0.8247  -0.7200   0.5351
 1QR  C2   C  CR16  0  -0.223  -1.8584   0.1492   0.8366
 1QR  C3   C  CR6   0  -0.208  -2.6064   0.7008  -0.1975
 1QR  N8   N  NH1   0  -0.642   1.9062  -1.3403  -0.8866
 1QR  C9   C  C     0   0.534   2.6471  -1.5454   0.2168
 1QR  O10  O  O     0  -0.482   2.3235  -2.3067   1.1176
 1QR  C11  C  CR5   0   0.233   3.9246  -0.8059   0.2994
 1QR  C12  C  CR15  0  -0.397   4.9810  -1.1272   1.1040
 1QR  C14  C  CR16  0  -0.118   7.2931   0.0600   1.3170
 1QR  N15  N  N     0  -0.422   8.0281   1.0677   0.8941
 1QR  C16  C  CR16  0  -0.094   7.5139   1.9060  -0.0251
 1QR  C18  C  CR56  0   0.438   5.4899   0.7195  -0.1285
 1QR  N19  N  NR15  0  -0.741   4.2406   0.3067  -0.4508
 1QR  S21  S  S     0   1.379  -3.9879   1.7481   0.1815
 1QR  O22  O  OS    0  -0.656  -3.7246   2.3648   1.4724
 1QR  O23  O  OS    0  -0.656  -4.2178   2.5930  -0.9802
 1QR  N24  N  N     0  -0.557  -5.3143   0.8033   0.3587
 1QR  C25  C  CH2   0  -0.323  -5.5068   0.0250   1.5846
 1QR  C27  C  CH2   0  -0.442  -5.8751  -2.0471   0.2170
 1QR  C29  C  CH2   0  -0.322  -5.9699   0.2355  -0.8225
 1QR  H1   H  HCR6  0   0.286  -2.8816   0.8466  -2.3310
 1QR  H2   H  HCR6  0   0.270  -1.0468  -0.6942  -2.8407
 1QR  H3   H  HCH2  0   0.279   0.5624  -2.8623  -0.4863
 1QR  H4   H  HCH2  0   0.283   0.5683  -2.2889  -2.1455
 1QR  H6   H  HCH2  0   0.228  -4.0625  -1.5461   1.2734
 1QR  H7   H  HCH2  0   0.246  -5.3975  -1.9750   2.3291
 1QR  H8   H  HCH2  0   0.228  -4.5608  -1.3158  -1.3278
 1QR  H9   H  HCH2  0   0.246  -6.1999  -1.6078  -1.8803
 1QR  H10  H  HCR6  0   0.267  -0.2472  -1.1550   1.3411
 1QR  H11  H  HCR6  0   0.286  -2.0715   0.3895   1.8695
 1QR  H12  H  HNH1  0   0.406   2.2607  -0.7695  -1.6360
 1QR  H13  H  HCR5  0   0.267   5.0274  -1.9615   1.7847
 1QR  H14  H  HCR6  0   0.262   7.7323  -0.5964   2.0615
 1QR  H15  H  HCR6  0   0.263   8.1607   2.7178  -0.3375
 1QR  H16  H  HNR5  0   0.419   3.6120   0.8228  -1.0449
 1QR  H17  H  HCH2  0   0.254  -6.5664   0.1116   1.8437
 1QR  H18  H  HCH2  0   0.274  -4.9517   0.4785   2.4028
 1QR  H19  H  HCH2  0   0.242  -5.5686  -3.0839   0.0670
 1QR  H20  H  HCH2  0   0.219  -6.9510  -2.0638   0.4220
 1QR  H21  H  HCH2  0   0.274  -5.7373   0.8375  -1.6980
 1QR  H22  H  HCH2  0   0.254  -7.0472   0.3316  -0.6560
 1QR  H5   H  HCR6  0   0.278   5.9002   2.5015  -1.3129

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
 1QR  C28  C27  single    1.524  0.020  1.524
 1QR  C28  C29  single    1.523  0.020  1.523
 1QR  C27  C26  single    1.524  0.020  1.524
 1QR  C29  N24  single    1.465  0.020  1.465
 1QR  C26  C25  single    1.523  0.020  1.523
 1QR  N24  C25  single    1.465  0.020  1.465
 1QR  N24  S21  single    1.638  0.020  1.638
 1QR  O22  S21  double    1.455  0.020  1.455
 1QR  S21  O23  double    1.455  0.020  1.455
 1QR  S21  C3   single    1.775  0.020  1.775
 1QR  C4   C3   aromatic  1.387  0.020  1.387
 1QR  C4   C5   aromatic  1.387  0.020  1.387
 1QR  C3   C2   aromatic  1.390  0.020  1.390
 1QR  C5   C6   aromatic  1.390  0.020  1.390
 1QR  C2   C1   aromatic  1.384  0.020  1.384
 1QR  C6   C1   aromatic  1.394  0.020  1.394
 1QR  C6   C7   single    1.508  0.020  1.508
 1QR  C7   N8   single    1.448  0.020  1.448
 1QR  O10  C9   double    1.223  0.020  1.223
 1QR  N8   C9   single    1.345  0.020  1.345
 1QR  C9   C11  single    1.478  0.020  1.478
 1QR  C11  C12  aromatic  1.366  0.020  1.366
 1QR  C11  N19  aromatic  1.379  0.020  1.379
 1QR  C12  C13  aromatic  1.423  0.020  1.423
 1QR  N19  C18  aromatic  1.355  0.020  1.355
 1QR  C13  C18  aromatic  1.410  0.020  1.410
 1QR  C13  C14  aromatic  1.398  0.020  1.398
 1QR  C18  C17  aromatic  1.394  0.020  1.394
 1QR  C14  N15  aromatic  1.317  0.020  1.317
 1QR  C17  C16  aromatic  1.378  0.020  1.378
 1QR  N15  C16  aromatic  1.346  0.020  1.346
 1QR  C4   H1   single    0.930  0.020  1.080
 1QR  C5   H2   single    0.930  0.020  1.080
 1QR  C7   H3   single    0.970  0.020  1.090
 1QR  C7   H4   single    0.970  0.020  1.090
 1QR  C17  H5   single    0.930  0.020  1.080
 1QR  C26  H6   single    0.970  0.020  1.090
 1QR  C26  H7   single    0.970  0.020  1.090
 1QR  C28  H8   single    0.970  0.020  1.090
 1QR  C28  H9   single    0.970  0.020  1.090
 1QR  C1   H10  single    0.930  0.020  1.080
 1QR  C2   H11  single    0.930  0.020  1.080
 1QR  N8   H12  single    0.860  0.020  1.020
 1QR  C12  H13  single    0.930  0.020  1.080
 1QR  C14  H14  single    0.930  0.020  1.080
 1QR  C16  H15  single    0.930  0.020  1.080
 1QR  N19  H16  single    0.860  0.020  1.020
 1QR  C25  H17  single    0.970  0.020  1.090
 1QR  C25  H18  single    0.970  0.020  1.090
 1QR  C27  H19  single    0.970  0.020  1.090
 1QR  C27  H20  single    0.970  0.020  1.090
 1QR  C29  H21  single    0.970  0.020  1.090
 1QR  C29  H22  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
 1QR  H1   C4   C3   121.22  3.000
 1QR  H1   C4   C5   119.61  3.000
 1QR  C3   C4   C5   119.16  3.000
 1QR  H2   C5   C6   119.91  3.000
 1QR  H2   C5   C4   119.19  3.000
 1QR  C6   C5   C4   120.90  3.000
 1QR  C1   C6   C7   120.29  3.000
 1QR  C7   C6   C5   120.67  3.000
 1QR  C1   C6   C5   119.03  3.000
 1QR  H4   C7   H3   107.39  3.000
 1QR  H4   C7   N8   108.28  3.000
 1QR  H3   C7   N8   108.49  3.000
 1QR  H4   C7   C6   110.26  3.000
 1QR  H3   C7   C6   110.27  3.000
 1QR  N8   C7   C6   112.01  3.000
 1QR  C18  C13  C14  117.76  3.000
 1QR  C14  C13  C12  135.20  3.000
 1QR  C18  C13  C12  107.04  3.000
 1QR  H5   C17  C18  122.81  3.000
 1QR  H5   C17  C16  121.35  3.000
 1QR  C18  C17  C16  115.84  3.000
 1QR  H7   C26  H6   106.84  3.000
 1QR  H7   C26  C27  110.72  3.000
 1QR  H6   C26  C27  109.85  3.000
 1QR  H7   C26  C25  108.48  3.000
 1QR  H6   C26  C25  109.94  3.000
 1QR  C27  C26  C25  110.91  3.000
 1QR  H9   C28  H8   106.76  3.000
 1QR  H9   C28  C29  108.56  3.000
 1QR  H8   C28  C29  109.89  3.000
 1QR  H9   C28  C27  110.79  3.000
 1QR  H8   C28  C27  109.81  3.000
 1QR  C29  C28  C27  110.94  3.000
 1QR  H10  C1   C2   119.25  3.000
 1QR  H10  C1   C6   119.98  3.000
 1QR  C2   C1   C6   120.77  3.000
 1QR  H11  C2   C3   121.07  3.000
 1QR  H11  C2   C1   119.65  3.000
 1QR  C3   C2   C1   119.27  3.000
 1QR  S21  C3   C2   119.61  3.000
 1QR  C2   C3   C4   120.86  3.000
 1QR  S21  C3   C4   119.49  3.000
 1QR  H12  N8   C9   120.22  3.000
 1QR  H12  N8   C7   116.51  3.000
 1QR  C9   N8   C7   123.17  3.000
 1QR  C11  C9   O10  119.92  3.000
 1QR  C11  C9   N8   116.46  3.000
 1QR  O10  C9   N8   123.61  3.000
 1QR  N19  C11  C12  109.45  3.000
 1QR  N19  C11  C9   124.84  3.000
 1QR  C12  C11  C9   125.70  3.000
 1QR  H13  C12  C11  125.96  3.000
 1QR  H13  C12  C13  127.41  3.000
 1QR  C11  C12  C13  106.61  3.000
 1QR  H14  C14  N15  117.20  3.000
 1QR  H14  C14  C13  120.63  3.000
 1QR  N15  C14  C13  122.17  3.000
 1QR  C16  N15  C14  118.86  3.000
 1QR  H15  C16  N15  115.80  3.000
 1QR  H15  C16  C17  119.35  3.000
 1QR  N15  C16  C17  124.85  3.000
 1QR  N19  C18  C17  131.73  3.000
 1QR  C17  C18  C13  120.52  3.000
 1QR  N19  C18  C13  107.75  3.000
 1QR  H16  N19  C18  124.04  3.000
 1QR  H16  N19  C11  126.27  3.000
 1QR  C18  N19  C11  109.13  3.000
 1QR  N24  S21  O23  107.06  3.000
 1QR  O23  S21  O22  119.41  3.000
 1QR  N24  S21  O22  107.17  3.000
 1QR  O23  S21  C3   107.17  3.000
 1QR  O22  S21  C3   107.39  3.000
 1QR  N24  S21  C3   108.24  3.000
 1QR  C29  N24  C25  114.20  3.000
 1QR  C25  N24  S21  120.22  3.000
 1QR  C29  N24  S21  119.91  3.000
 1QR  H18  C25  H17  106.44  3.000
 1QR  H18  C25  N24  109.94  3.000
 1QR  H17  C25  N24  106.46  3.000
 1QR  H18  C25  C26  111.49  3.000
 1QR  H17  C25  C26  109.57  3.000
 1QR  N24  C25  C26  112.63  3.000
 1QR  H20  C27  H19  106.68  3.000
 1QR  H20  C27  C28  109.38  3.000
 1QR  H19  C27  C28  110.40  3.000
 1QR  H20  C27  C26  109.35  3.000
 1QR  H19  C27  C26  110.42  3.000
 1QR  C28  C27  C26  110.53  3.000
 1QR  H22  C29  H21  106.52  3.000
 1QR  H22  C29  N24  106.49  3.000
 1QR  H21  C29  N24  109.80  3.000
 1QR  H22  C29  C28  109.71  3.000
 1QR  H21  C29  C28  111.48  3.000
 1QR  N24  C29  C28  112.55  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
 1QR  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 1QR  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 1QR  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 1QR  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 1QR  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 1QR  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 1QR  CONST_07  N19  C11  C12  C13     0.00   0.0  0
 1QR  CONST_08  C11  N19  C18  C13     0.00   0.0  0
 1QR  CONST_09  C16  C17  C18  C13     0.00   0.0  0
 1QR  CONST_10  C16  N15  C14  C13     0.00   0.0  0
 1QR  CONST_11  C11  N19  C18  C17   180.00   0.0  0
 1QR  CONST_12  C12  C13  C18  C17   180.00   0.0  0
 1QR  CONST_13  C14  C13  C18  C17     0.00   0.0  0
 1QR  CONST_14  C14  N15  C16  C17     0.00   0.0  0
 1QR  CONST_15  C18  C13  C12  C11     0.00   0.0  0
 1QR  CONST_16  C14  C13  C12  C11   180.00   0.0  0
 1QR  CONST_17  C18  N19  C11  C12     0.00   0.0  0
 1QR  CONST_18  N19  C18  C13  C12     0.00   0.0  0
 1QR  CONST_19  N15  C14  C13  C12   180.00   0.0  0
 1QR  CONST_20  N19  C18  C13  C14   180.00   0.0  0
 1QR  CONST_21  C18  C13  C14  N15     0.00   0.0  0
 1QR  CONST_22  C18  C17  C16  N15     0.00   0.0  0
 1QR  CONST_23  N19  C18  C17  C16   180.00   0.0  0
 1QR  CONST_24  C7   C6   C5   C4    180.00   0.0  0
 1QR  CONST_25  S21  C3   C4   C5    180.00   0.0  0
 1QR  CONST_26  C2   C1   C6   C7    180.00   0.0  0
 1QR  CONST_27  C9   C11  C12  C13   180.00   0.0  0
 1QR  CONST_28  S21  C3   C2   C1    180.00   0.0  0
 1QR  CONST_29  C18  N19  C11  C9    180.00   0.0  0
 1QR  CONST_30  H11  C2   C3   C4    180.00   0.0  0
 1QR  CONST_31  H10  C1   C6   C5    180.00   0.0  0
 1QR  CONST_32  H1   C4   C5   C6    180.00   0.0  0
 1QR  CONST_33  H16  N19  C18  C13   180.00   0.0  0
 1QR  CONST_34  H5   C17  C18  C13   180.00   0.0  0
 1QR  CONST_35  H2   C5   C6   C1    180.00   0.0  0
 1QR  CONST_36  H14  C14  C13  C12     0.00   0.0  0
 1QR  CONST_37  H13  C12  C13  C14     0.00   0.0  0
 1QR  CONST_38  H15  C16  N15  C14   180.00   0.0  0
 1QR  CONST_39  C11  C9   N8   C7    180.00   0.0  0
 1QR  CONST_40  H12  N8   C9   C11     0.00   0.0  0
 1QR  CONST_41  O10  C9   N8   C7      0.00   0.0  0
 1QR  Var_01    C29  C28  C27  C26   -54.67  30.0  1
 1QR  Var_02    C29  N24  C25  C26    52.12  30.0  1
 1QR  Var_03    C25  C26  C27  C28    54.56  30.0  1
 1QR  Var_04    C25  N24  C29  C28   -52.16  30.0  1
 1QR  Var_05    C27  C28  C29  N24    53.15  30.0  1
 1QR  Var_06    C27  C26  C25  N24   -53.02  30.0  1
 1QR  Var_07    N24  S21  C3   C4     89.70  30.0  2
 1QR  Var_08    N8   C7   C6   C5    106.05  30.0  2
 1QR  Var_09    C12  C11  C9   N8   -160.43  30.0  2
 1QR  Var_10    C9   N8   C7   C6     99.96  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
 1QR  plan-1  C4   0.020
 1QR  plan-1  C5   0.020
 1QR  plan-1  C6   0.020
 1QR  plan-1  C7   0.020
 1QR  plan-1  C1   0.020
 1QR  plan-1  C2   0.020
 1QR  plan-1  C3   0.020
 1QR  plan-1  S21  0.020
 1QR  plan-1  H1   0.020
 1QR  plan-1  H2   0.020
 1QR  plan-1  H10  0.020
 1QR  plan-1  H11  0.020
 1QR  plan-2  C13  0.020
 1QR  plan-2  C17  0.020
 1QR  plan-2  C9   0.020
 1QR  plan-2  C11  0.020
 1QR  plan-2  C12  0.020
 1QR  plan-2  C14  0.020
 1QR  plan-2  N15  0.020
 1QR  plan-2  C16  0.020
 1QR  plan-2  C18  0.020
 1QR  plan-2  N19  0.020
 1QR  plan-2  H13  0.020
 1QR  plan-2  H14  0.020
 1QR  plan-2  H15  0.020
 1QR  plan-2  H16  0.020
 1QR  plan-2  H5   0.020
 1QR  plan-3  C7   0.020
 1QR  plan-3  N8   0.020
 1QR  plan-3  C9   0.020
 1QR  plan-3  O10  0.020
 1QR  plan-3  C11  0.020
 1QR  plan-3  H12  0.020

