# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 10:02:38 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: N-[4-(phenylsulfonyl)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)c2ccccc2)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
 LWW  LWW  N-[4-(phenylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide  ligand  45  28  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LWW
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
 LWW  C4    C  CR6   0  -0.167  -4.3402   1.1325   0.3124
 LWW  C5    C  CR16  0  -0.239  -4.7176   1.7204  -0.8870
 LWW  C6    C  CR16  0  -0.240  -4.5574   3.0897  -1.0415
 LWW  C10   C  CR6   0  -0.185  -2.9436  -1.2737   0.0902
 LWW  C13   C  CR6   0   0.150  -0.4496  -2.2767  -0.5826
 LWW  C15   C  CR16  0  -0.222  -1.9919  -1.4609   1.0854
 LWW  C20   C  CR5   0   0.232   3.7727  -0.7012   0.3251
 LWW  C21   C  CR15  0  -0.395   4.9041  -0.6865   1.0907
 LWW  C22   C  CR56  0  -0.025   5.5867   0.5236   0.7833
 LWW  C26   C  CR16  0  -0.374   5.2118   2.4499  -0.6571
 LWW  C1    C  CR16  0  -0.234  -4.0282   3.8516  -0.0083
 LWW  C2    C  CR16  0  -0.241  -3.6576   3.2495   1.1877
 LWW  C3    C  CR16  0  -0.230  -3.8142   1.8826   1.3568
 LWW  S7    S  S     0   1.224  -4.5328  -0.6183   0.5217
 LWW  O8    O  OS    0  -0.651  -4.7597  -0.8819   1.9393
 LWW  O9    O  OS    0  -0.651  -5.5022  -1.0891  -0.4627
 LWW  C11   C  CR16  0  -0.214  -2.6722  -1.5874  -1.2327
 LWW  C12   C  CR16  0  -0.293  -1.4200  -2.0862  -1.5597
 LWW  C14   C  CR16  0  -0.280  -0.7488  -1.9619   0.7420
 LWW  C16   C  CH2   0  -0.400   0.9129  -2.8073  -0.9531
 LWW  N17   N  NH1   0  -0.643   1.9541  -1.8182  -0.7741
 LWW  C18   C  C     0   0.537   2.7673  -1.7847   0.2962
 LWW  O19   O  O     0  -0.483   2.7204  -2.5971   1.2090
 LWW  C23   C  CR16  0  -0.118   6.7737   1.1272   1.2078
 LWW  N24   N  N     0  -0.422   7.1674   2.2981   0.7508
 LWW  C25   C  CR16  0  -0.094   6.3997   2.9333  -0.1543
 LWW  C27   C  CR56  0   0.438   4.8070   1.2069  -0.1720
 LWW  N28   N  NR15  0  -0.741   3.7222   0.4424  -0.4434
 LWW  H5    H  HCR6  0   0.284  -5.1358   1.1315  -1.6920
 LWW  H6    H  HCR6  0   0.275  -4.8527   3.5597  -1.9696
 LWW  H15   H  HCR6  0   0.284  -2.2115  -1.2285   2.1187
 LWW  H21   H  HCR5  0   0.266   5.2165  -1.4612   1.7720
 LWW  H26   H  HCR6  0   0.279   4.6409   3.0089  -1.3857
 LWW  H1    H  HCR6  0   0.274  -3.9056   4.9191  -0.1348
 LWW  H2    H  HCR6  0   0.275  -3.2503   3.8438   1.9944
 LWW  H3    H  HCR6  0   0.284  -3.5292   1.4179   2.2914
 LWW  H11   H  HCR6  0   0.284  -3.4158  -1.4519  -2.0064
 LWW  H12   H  HCR6  0   0.273  -1.1998  -2.3307  -2.5912
 LWW  H14   H  HCR6  0   0.269  -0.0101  -2.1172   1.5180
 LWW  H16   H  HCH2  0   0.280   1.1552  -3.6827  -0.3514
 LWW  H16A  H  HCH2  0   0.285   0.9181  -3.1217  -1.9963
 LWW  HN17  H  HNH1  0   0.406   2.0992  -1.1782  -1.5376
 LWW  H23   H  HCR6  0   0.262   7.4112   0.6383   1.9378
 LWW  H25   H  HCR6  0   0.263   6.7688   3.8934  -0.4955
 LWW  HN28  H  HNR5  0   0.419   2.9469   0.7427  -1.0125

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
 LWW  C4   C5    aromatic  1.388  0.020  1.388
 LWW  C4   C3    aromatic  1.389  0.020  1.389
 LWW  C4   S7    single    1.774  0.020  1.774
 LWW  C5   C6    aromatic  1.387  0.020  1.387
 LWW  C6   C1    aromatic  1.388  0.020  1.388
 LWW  C10  C15   aromatic  1.390  0.020  1.390
 LWW  C10  S7    single    1.772  0.020  1.772
 LWW  C10  C11   aromatic  1.386  0.020  1.386
 LWW  C13  C12   aromatic  1.390  0.020  1.390
 LWW  C13  C14   aromatic  1.394  0.020  1.394
 LWW  C13  C16   single    1.508  0.020  1.508
 LWW  C15  C14   aromatic  1.384  0.020  1.384
 LWW  C20  C21   aromatic  1.366  0.020  1.366
 LWW  C20  C18   single    1.478  0.020  1.478
 LWW  C20  N28   aromatic  1.379  0.020  1.379
 LWW  C21  C22   aromatic  1.423  0.020  1.423
 LWW  C22  C23   aromatic  1.398  0.020  1.398
 LWW  C22  C27   aromatic  1.410  0.020  1.410
 LWW  C26  C25   aromatic  1.378  0.020  1.378
 LWW  C26  C27   aromatic  1.394  0.020  1.394
 LWW  C1   C2    aromatic  1.389  0.020  1.389
 LWW  C2   C3    aromatic  1.386  0.020  1.386
 LWW  S7   O8    double    1.460  0.020  1.460
 LWW  S7   O9    double    1.460  0.020  1.460
 LWW  C11  C12   aromatic  1.387  0.020  1.387
 LWW  C16  N17   single    1.447  0.020  1.447
 LWW  N17  C18   single    1.345  0.020  1.345
 LWW  C18  O19   double    1.223  0.020  1.223
 LWW  C23  N24   aromatic  1.317  0.020  1.317
 LWW  N24  C25   aromatic  1.346  0.020  1.346
 LWW  C27  N28   aromatic  1.355  0.020  1.355
 LWW  C5   H5    single    0.930  0.020  1.080
 LWW  C6   H6    single    0.930  0.020  1.080
 LWW  C15  H15   single    0.930  0.020  1.080
 LWW  C21  H21   single    0.930  0.020  1.080
 LWW  C26  H26   single    0.930  0.020  1.080
 LWW  C1   H1    single    0.930  0.020  1.080
 LWW  C2   H2    single    0.930  0.020  1.080
 LWW  C3   H3    single    0.930  0.020  1.080
 LWW  C11  H11   single    0.930  0.020  1.080
 LWW  C12  H12   single    0.930  0.020  1.080
 LWW  C14  H14   single    0.930  0.020  1.080
 LWW  C16  H16   single    0.970  0.020  1.090
 LWW  C16  H16A  single    0.970  0.020  1.090
 LWW  N17  HN17  single    0.860  0.020  1.020
 LWW  C23  H23   single    0.930  0.020  1.080
 LWW  C25  H25   single    0.930  0.020  1.080
 LWW  N28  HN28  single    0.860  0.020  1.020

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
 LWW  S7    C4   C3   119.04  3.000
 LWW  S7    C4   C5   119.37  3.000
 LWW  C3    C4   C5   121.59  3.000
 LWW  H5    C5   C6   119.96  3.000
 LWW  H5    C5   C4   121.17  3.000
 LWW  C6    C5   C4   118.87  3.000
 LWW  H6    C6   C1   120.27  3.000
 LWW  H6    C6   C5   119.54  3.000
 LWW  C1    C6   C5   120.19  3.000
 LWW  C11   C10  S7   119.44  3.000
 LWW  C11   C10  C15  121.25  3.000
 LWW  S7    C10  C15  119.31  3.000
 LWW  C16   C13  C14  120.45  3.000
 LWW  C16   C13  C12  120.40  3.000
 LWW  C14   C13  C12  119.15  3.000
 LWW  H15   C15  C14  119.82  3.000
 LWW  H15   C15  C10  121.08  3.000
 LWW  C14   C15  C10  119.10  3.000
 LWW  N28   C20  C18  124.90  3.000
 LWW  N28   C20  C21  109.49  3.000
 LWW  C18   C20  C21  125.59  3.000
 LWW  H21   C21  C22  127.50  3.000
 LWW  H21   C21  C20  125.90  3.000
 LWW  C22   C21  C20  106.58  3.000
 LWW  C27   C22  C23  117.79  3.000
 LWW  C27   C22  C21  107.06  3.000
 LWW  C23   C22  C21  135.16  3.000
 LWW  H26   C26  C27  122.82  3.000
 LWW  H26   C26  C25  121.32  3.000
 LWW  C27   C26  C25  115.87  3.000
 LWW  H1    C1   C2   119.87  3.000
 LWW  H1    C1   C6   119.84  3.000
 LWW  C2    C1   C6   120.29  3.000
 LWW  H2    C2   C3   119.56  3.000
 LWW  H2    C2   C1   120.29  3.000
 LWW  C3    C2   C1   120.15  3.000
 LWW  H3    C3   C2   119.94  3.000
 LWW  H3    C3   C4   121.15  3.000
 LWW  C2    C3   C4   118.91  3.000
 LWW  O9    S7   O8   119.57  3.000
 LWW  O9    S7   C10  108.18  3.000
 LWW  O8    S7   C10  108.00  3.000
 LWW  O9    S7   C4   108.12  3.000
 LWW  O8    S7   C4   108.04  3.000
 LWW  C10   S7   C4   103.82  3.000
 LWW  H11   C11  C12  119.81  3.000
 LWW  H11   C11  C10  121.30  3.000
 LWW  C12   C11  C10  118.88  3.000
 LWW  H12   C12  C11  119.30  3.000
 LWW  H12   C12  C13  119.78  3.000
 LWW  C11   C12  C13  120.92  3.000
 LWW  H14   C14  C15  119.15  3.000
 LWW  H14   C14  C13  120.15  3.000
 LWW  C15   C14  C13  120.69  3.000
 LWW  H16A  C16  H16  107.20  3.000
 LWW  H16A  C16  N17  108.19  3.000
 LWW  H16   C16  N17  108.71  3.000
 LWW  H16A  C16  C13  109.94  3.000
 LWW  H16   C16  C13  110.36  3.000
 LWW  N17   C16  C13  112.28  3.000
 LWW  HN17  N17  C18  120.04  3.000
 LWW  HN17  N17  C16  116.38  3.000
 LWW  C18   N17  C16  123.41  3.000
 LWW  O19   C18  N17  123.67  3.000
 LWW  O19   C18  C20  119.89  3.000
 LWW  N17   C18  C20  116.43  3.000
 LWW  H23   C23  N24  117.26  3.000
 LWW  H23   C23  C22  120.57  3.000
 LWW  N24   C23  C22  122.17  3.000
 LWW  C25   N24  C23  118.83  3.000
 LWW  H25   C25  N24  115.81  3.000
 LWW  H25   C25  C26  119.32  3.000
 LWW  N24   C25  C26  124.86  3.000
 LWW  N28   C27  C26  131.76  3.000
 LWW  N28   C27  C22  107.76  3.000
 LWW  C26   C27  C22  120.48  3.000
 LWW  HN28  N28  C27  124.14  3.000
 LWW  HN28  N28  C20  126.17  3.000
 LWW  C27   N28  C20  109.10  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
 LWW  CONST_01  C1    C6   C5   C4      0.00   0.0  0
 LWW  CONST_02  C1    C2   C3   C4      0.00   0.0  0
 LWW  CONST_03  C2    C3   C4   C5      0.00   0.0  0
 LWW  CONST_04  C2    C1   C6   C5      0.00   0.0  0
 LWW  CONST_05  C3    C4   C5   C6      0.00   0.0  0
 LWW  CONST_06  C3    C2   C1   C6      0.00   0.0  0
 LWW  CONST_07  C13   C14  C15  C10     0.00   0.0  0
 LWW  CONST_08  C13   C12  C11  C10     0.00   0.0  0
 LWW  CONST_09  C12   C11  C10  C15     0.00   0.0  0
 LWW  CONST_10  C12   C13  C14  C15     0.00   0.0  0
 LWW  CONST_11  C23   C22  C21  C20   180.00   0.0  0
 LWW  CONST_12  C27   C22  C21  C20     0.00   0.0  0
 LWW  CONST_13  C22   C27  N28  C20     0.00   0.0  0
 LWW  CONST_14  C26   C27  N28  C20   180.00   0.0  0
 LWW  CONST_15  C27   N28  C20  C21     0.00   0.0  0
 LWW  CONST_16  N24   C23  C22  C21   180.00   0.0  0
 LWW  CONST_17  C26   C27  C22  C21   180.00   0.0  0
 LWW  CONST_18  N28   C27  C22  C21     0.00   0.0  0
 LWW  CONST_19  N28   C20  C21  C22     0.00   0.0  0
 LWW  CONST_20  C25   N24  C23  C22     0.00   0.0  0
 LWW  CONST_21  C25   C26  C27  C22     0.00   0.0  0
 LWW  CONST_22  C23   N24  C25  C26     0.00   0.0  0
 LWW  CONST_23  C23   C22  C27  C26     0.00   0.0  0
 LWW  CONST_24  C14   C15  C10  C11     0.00   0.0  0
 LWW  CONST_25  C14   C13  C12  C11     0.00   0.0  0
 LWW  CONST_26  N28   C27  C22  C23   180.00   0.0  0
 LWW  CONST_27  C27   C22  C23  N24     0.00   0.0  0
 LWW  CONST_28  C27   C26  C25  N24     0.00   0.0  0
 LWW  CONST_29  N28   C27  C26  C25   180.00   0.0  0
 LWW  CONST_30  S7    C4   C5   C6    180.00   0.0  0
 LWW  CONST_31  C16   C13  C14  C15   180.00   0.0  0
 LWW  CONST_32  C18   C20  C21  C22   180.00   0.0  0
 LWW  CONST_33  S7    C4   C3   C2    180.00   0.0  0
 LWW  CONST_34  C14   C15  C10  S7    180.00   0.0  0
 LWW  CONST_35  C12   C11  C10  S7    180.00   0.0  0
 LWW  CONST_36  C16   C13  C12  C11   180.00   0.0  0
 LWW  CONST_37  C27   N28  C20  C18   180.00   0.0  0
 LWW  CONST_38  H6    C6   C5   C4    180.00   0.0  0
 LWW  CONST_39  H2    C2   C3   C4    180.00   0.0  0
 LWW  CONST_40  H3    C3   C4   C5    180.00   0.0  0
 LWW  CONST_41  H1    C1   C6   C5    180.00   0.0  0
 LWW  CONST_42  H14   C14  C15  C10   180.00   0.0  0
 LWW  CONST_43  H12   C12  C11  C10   180.00   0.0  0
 LWW  CONST_44  H11   C11  C12  C13   180.00   0.0  0
 LWW  CONST_45  H15   C15  C14  C13   180.00   0.0  0
 LWW  CONST_46  HN28  N28  C20  C21   180.00   0.0  0
 LWW  CONST_47  H23   C23  C22  C21     0.00   0.0  0
 LWW  CONST_48  H26   C26  C27  C22   180.00   0.0  0
 LWW  CONST_49  H5    C5   C6   C1    180.00   0.0  0
 LWW  CONST_50  H21   C21  C22  C23     0.00   0.0  0
 LWW  CONST_51  H25   C25  N24  C23   180.00   0.0  0
 LWW  CONST_52  C16   N17  C18  C20   180.00   0.0  0
 LWW  CONST_53  HN17  N17  C18  C20     0.00   0.0  0
 LWW  CONST_54  O19   C18  N17  C16     0.00   0.0  0
 LWW  Var_01    C15   C10  S7   C4     91.77  30.0  2
 LWW  Var_02    C10   S7   C4   C5     94.94  30.0  2
 LWW  Var_03    N17   C18  C20  C21  -160.91  30.0  2
 LWW  Var_04    N17   C16  C13  C12   112.36  30.0  2
 LWW  Var_05    C18   N17  C16  C13    99.93  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
 LWW  plan-1  C4    0.020
 LWW  plan-1  C5    0.020
 LWW  plan-1  C6    0.020
 LWW  plan-1  C1    0.020
 LWW  plan-1  C2    0.020
 LWW  plan-1  C3    0.020
 LWW  plan-1  S7    0.020
 LWW  plan-1  H5    0.020
 LWW  plan-1  H6    0.020
 LWW  plan-1  H1    0.020
 LWW  plan-1  H2    0.020
 LWW  plan-1  H3    0.020
 LWW  plan-2  C10   0.020
 LWW  plan-2  C13   0.020
 LWW  plan-2  C15   0.020
 LWW  plan-2  S7    0.020
 LWW  plan-2  C11   0.020
 LWW  plan-2  C12   0.020
 LWW  plan-2  C14   0.020
 LWW  plan-2  C16   0.020
 LWW  plan-2  H15   0.020
 LWW  plan-2  H11   0.020
 LWW  plan-2  H12   0.020
 LWW  plan-2  H14   0.020
 LWW  plan-3  C20   0.020
 LWW  plan-3  C21   0.020
 LWW  plan-3  C22   0.020
 LWW  plan-3  C26   0.020
 LWW  plan-3  C18   0.020
 LWW  plan-3  C23   0.020
 LWW  plan-3  N24   0.020
 LWW  plan-3  C25   0.020
 LWW  plan-3  C27   0.020
 LWW  plan-3  N28   0.020
 LWW  plan-3  H21   0.020
 LWW  plan-3  H26   0.020
 LWW  plan-3  H23   0.020
 LWW  plan-3  H25   0.020
 LWW  plan-3  HN28  0.020
 LWW  plan-4  C20   0.020
 LWW  plan-4  C16   0.020
 LWW  plan-4  N17   0.020
 LWW  plan-4  C18   0.020
 LWW  plan-4  O19   0.020
 LWW  plan-4  HN17  0.020

