# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:34:22 2022
#   Inital geometry file: a 101 line input string
#   Ligand name: (2Z)-2',3-dioxo-1,1',2',3-tetrahydro-2,3'-biindole-5'-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1ccc2NC(=O)\C(=C3/Nc4ccccc4C3=O)c2c1
#
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
 INR  INR  '(2Z)-2',3-dioxo-1,1',2',3-tetrahydro-2,3'-biindole-5'-sulfonic acid'  ligand  33  24  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_INR
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
 INR  C1   C  CR56   0   0.368   5.4677  42.3338  49.5418
 INR  C2   C  CR56   0  -0.143   4.5553  42.7648  50.5044
 INR  C6   C  CR16   0  -0.366   5.1264  41.3698  48.6087
 INR  N7   N  NR15   0  -0.668   6.6644  43.0047  49.7004
 INR  C3   C  CR16   0  -0.224   3.2693  42.2482  50.5600
 INR  C8   C  CR5    0   0.296   5.2227  43.7702  51.3214
 INR  C4   C  CR16   0  -0.284   2.9199  41.2656  49.6472
 INR  C5   C  CR16   0  -0.200   3.8412  40.8452  48.6846
 INR  O10  O  O      0  -0.395   4.7831  44.3864  52.2640
 INR  C9   C  CR5    0   0.232   6.6189  43.8830  50.7379
 INR  C11  C  CR5    0  -0.131   7.6506  44.6764  51.1345
 INR  C12  C  CR5    0   0.560   8.9525  44.6328  50.4156
 INR  C15  C  CR56   0   0.087   7.8166  45.6370  52.2130
 INR  O13  O  O      0  -0.352   9.2571  43.9488  49.4504
 INR  N14  N  NR15   0  -0.704   9.7672  45.5235  51.0433
 INR  C16  C  CR56   0   0.195   9.1322  46.1331  52.1067
 INR  C20  C  CR16   0  -0.400   7.0110  46.1128  53.2352
 INR  C19  C  CR6    0  -0.117   7.5223  47.0611  54.1183
 INR  C18  C  CR16   0  -0.276   8.8143  47.5465  53.9866
 INR  S21  S  S      0   1.383   6.4514  47.6424  55.4222
 INR  C17  C  CR16   0  -0.272   9.6391  47.0841  52.9654
 INR  O24  O  OS    -1  -0.763   7.2741  48.5442  56.2582
 INR  O23  O  OS     0  -0.743   5.9986  46.4270  56.1198
 INR  O22  O  OS     0  -0.812   5.3515  48.3440  54.7372
 INR  HC6  H  HCR6   0   0.251   5.8285  41.0264  47.8612
 INR  H7   H  HNR5   0   0.409   7.4960  42.8608  49.1468
 INR  HC3  H  HCR6   0   0.278   2.5702  42.5856  51.3142
 INR  HC4  H  HCR6   0   0.257   1.9317  40.8279  49.6715
 INR  HC5  H  HCR6   0   0.280   3.5500  40.0815  47.9752
 INR  H14  H  HNR5   0   0.404  10.7185  45.7040  50.7618
 INR  H20  H  HCR6   0   0.278   6.0087  45.7326  53.3632
 INR  H18  H  HCR6   0   0.274   9.1931  48.2795  54.6855
 INR  H17  H  HCR6   0   0.300  10.6500  47.4537  52.8571

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
 INR  C1   C2   aromatic  1.395  0.020  1.395
 INR  C1   C6   aromatic  1.384  0.020  1.384
 INR  C1   N7   single    1.381  0.020  1.381
 INR  C2   C3   aromatic  1.387  0.020  1.387
 INR  C2   C8   single    1.457  0.020  1.457
 INR  C6   C5   aromatic  1.390  0.020  1.390
 INR  C6   HC6  single    0.930  0.020  1.080
 INR  N7   C9   single    1.360  0.020  1.360
 INR  N7   H7   single    0.860  0.020  1.020
 INR  C3   C4   aromatic  1.386  0.020  1.386
 INR  C3   HC3  single    0.930  0.020  1.080
 INR  C8   O10  double    1.209  0.020  1.209
 INR  C8   C9   single    1.517  0.020  1.517
 INR  C4   C5   aromatic  1.397  0.020  1.397
 INR  C4   HC4  single    0.930  0.020  1.080
 INR  C5   HC5  single    0.930  0.020  1.080
 INR  C9   C11  double    1.361  0.020  1.361
 INR  C11  C12  single    1.488  0.020  1.488
 INR  C11  C15  single    1.454  0.020  1.454
 INR  C12  O13  double    1.222  0.020  1.222
 INR  C12  N14  single    1.361  0.020  1.361
 INR  C15  C16  aromatic  1.410  0.020  1.410
 INR  C15  C20  aromatic  1.386  0.020  1.386
 INR  N14  C16  single    1.380  0.020  1.380
 INR  N14  H14  single    0.860  0.020  1.020
 INR  C16  C17  aromatic  1.378  0.020  1.378
 INR  C20  C19  aromatic  1.393  0.020  1.393
 INR  C20  H20  single    0.930  0.020  1.080
 INR  C19  C18  aromatic  1.386  0.020  1.386
 INR  C19  S21  single    1.785  0.020  1.785
 INR  C18  C17  aromatic  1.392  0.020  1.392
 INR  C18  H18  single    0.930  0.020  1.080
 INR  S21  O24  deloc     1.479  0.020  1.479
 INR  S21  O23  deloc     1.473  0.020  1.473
 INR  S21  O22  deloc     1.473  0.020  1.473
 INR  C17  H17  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
 INR  N7   C1   C6   129.00  3.000
 INR  N7   C1   C2   109.73  3.000
 INR  C6   C1   C2   121.27  3.000
 INR  C8   C2   C3   131.23  3.000
 INR  C8   C2   C1   107.49  3.000
 INR  C3   C2   C1   121.28  3.000
 INR  HC6  C6   C5   121.20  3.000
 INR  HC6  C6   C1   121.80  3.000
 INR  C5   C6   C1   116.99  3.000
 INR  H7   N7   C9   122.54  3.000
 INR  H7   N7   C1   125.57  3.000
 INR  C9   N7   C1   111.86  3.000
 INR  HC3  C3   C4   121.14  3.000
 INR  HC3  C3   C2   120.71  3.000
 INR  C4   C3   C2   118.13  3.000
 INR  C9   C8   O10  126.63  3.000
 INR  C9   C8   C2   104.90  3.000
 INR  O10  C8   C2   128.48  3.000
 INR  HC4  C4   C5   119.77  3.000
 INR  HC4  C4   C3   120.18  3.000
 INR  C5   C4   C3   120.05  3.000
 INR  HC5  C5   C4   119.11  3.000
 INR  HC5  C5   C6   118.64  3.000
 INR  C4   C5   C6   122.25  3.000
 INR  C11  C9   C8   128.97  3.000
 INR  C11  C9   N7   125.00  3.000
 INR  C8   C9   N7   106.03  3.000
 INR  C15  C11  C12  106.14  3.000
 INR  C15  C11  C9   133.49  3.000
 INR  C12  C11  C9   120.37  3.000
 INR  N14  C12  O13  125.57  3.000
 INR  N14  C12  C11  106.37  3.000
 INR  O13  C12  C11  128.06  3.000
 INR  C20  C15  C16  118.51  3.000
 INR  C20  C15  C11  135.05  3.000
 INR  C16  C15  C11  106.44  3.000
 INR  H14  N14  C16  124.75  3.000
 INR  H14  N14  C12  123.60  3.000
 INR  C16  N14  C12  111.65  3.000
 INR  C17  C16  N14  128.00  3.000
 INR  C17  C16  C15  122.62  3.000
 INR  N14  C16  C15  109.38  3.000
 INR  H20  C20  C19  120.35  3.000
 INR  H20  C20  C15  120.42  3.000
 INR  C19  C20  C15  119.21  3.000
 INR  S21  C19  C18  120.97  3.000
 INR  S21  C19  C20  117.69  3.000
 INR  C18  C19  C20  121.34  3.000
 INR  H18  C18  C17  119.46  3.000
 INR  H18  C18  C19  120.16  3.000
 INR  C17  C18  C19  120.37  3.000
 INR  O22  S21  O23  112.56  3.000
 INR  O22  S21  O24  112.80  3.000
 INR  O23  S21  O24  113.98  3.000
 INR  O22  S21  C19  105.27  3.000
 INR  O23  S21  C19  105.17  3.000
 INR  O24  S21  C19  106.12  3.000
 INR  H17  C17  C18  120.91  3.000
 INR  H17  C17  C16  121.14  3.000
 INR  C18  C17  C16  117.94  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
 INR  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 INR  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 INR  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 INR  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 INR  CONST_05  C3   C2   C1   C6     0.00   0.0  0
 INR  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 INR  CONST_07  C18  C17  C16  C15    0.00   0.0  0
 INR  CONST_08  C18  C19  C20  C15    0.00   0.0  0
 INR  CONST_09  C19  C20  C15  C16    0.00   0.0  0
 INR  CONST_10  C19  C18  C17  C16    0.00   0.0  0
 INR  CONST_11  C17  C16  C15  C20    0.00   0.0  0
 INR  CONST_12  C17  C18  C19  C20    0.00   0.0  0
 INR  CONST_13  C16  N14  C12  C11    0.00   0.0  0
 INR  CONST_14  S21  C19  C20  C15  180.00   0.0  0
 INR  CONST_15  C17  C18  C19  S21  180.00   0.0  0
 INR  CONST_16  C16  N14  C12  O13  180.00   0.0  0
 INR  CONST_17  HC3  C3   C2   C1   180.00   0.0  0
 INR  CONST_18  HC5  C5   C6   C1   180.00   0.0  0
 INR  CONST_19  HC6  C6   C1   C2   180.00   0.0  0
 INR  CONST_20  HC4  C4   C3   C2   180.00   0.0  0
 INR  CONST_21  H20  C20  C15  C11    0.00   0.0  0
 INR  CONST_22  H17  C17  C16  C15  180.00   0.0  0
 INR  CONST_23  H18  C18  C17  C16  180.00   0.0  0
 INR  CONST_24  H14  N14  C12  C11  180.00   0.0  0
 INR  Var_01    C12  C11  C9   N7     0.34   0.0  2
 INR  Var_02    O24  S21  C19  C20  175.63  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
 INR  plan-1  C1   0.020
 INR  plan-1  C2   0.020
 INR  plan-1  C6   0.020
 INR  plan-1  N7   0.020
 INR  plan-1  C3   0.020
 INR  plan-1  C8   0.020
 INR  plan-1  C4   0.020
 INR  plan-1  C5   0.020
 INR  plan-1  O10  0.020
 INR  plan-1  C9   0.020
 INR  plan-1  C11  0.020
 INR  plan-1  C12  0.020
 INR  plan-1  C15  0.020
 INR  plan-1  O13  0.020
 INR  plan-1  N14  0.020
 INR  plan-1  C16  0.020
 INR  plan-1  C20  0.020
 INR  plan-1  C19  0.020
 INR  plan-1  C18  0.020
 INR  plan-1  S21  0.020
 INR  plan-1  C17  0.020
 INR  plan-1  HC6  0.020
 INR  plan-1  H7   0.020
 INR  plan-1  HC3  0.020
 INR  plan-1  HC4  0.020
 INR  plan-1  HC5  0.020
 INR  plan-1  H14  0.020
 INR  plan-1  H20  0.020
 INR  plan-1  H18  0.020
 INR  plan-1  H17  0.020

