# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 02:46:22 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(O)=O)cc1
#
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
 60K  60K  '(3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylic acid'  ligand  37  25  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_60K
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
 60K  S     S  S     0   1.360  -5.7925   0.9086  -0.0765
 60K  C1    C  CR6   0  -0.234  -4.1659   0.2344  -0.0404
 60K  N1    N  NC2   0  -0.887  -6.2896   0.6337   1.4760
 60K  O1    O  OS    0  -0.654  -5.6837   2.3266  -0.3960
 60K  C2    C  CR16  0  -0.204  -4.0046  -1.1467   0.0011
 60K  N2    N  NH1   0  -0.569  -0.3690  -1.4315   0.0356
 60K  O2    O  OS    0  -0.670  -6.6517   0.0824  -0.9139
 60K  C3    C  CR16  0  -0.329  -2.7353  -1.6833   0.0257
 60K  N3    N  N     0  -0.164   0.7116  -0.7011   0.0188
 60K  O3    O  O     0  -0.454   1.4497  -3.6297   0.1419
 60K  C4    C  CR6   0   0.424  -1.6174  -0.8437   0.0087
 60K  N4    N  NR15  0  -0.766   3.5832  -2.7410   0.1287
 60K  O4    O  O     0  -0.444   4.2702   3.5139  -0.1192
 60K  C5    C  CR5   0   0.027   1.8780  -1.2389   0.0493
 60K  O5    O  OH1   0  -0.597   6.4121   2.8989  -0.0846
 60K  C6    C  CR5   0   0.536   2.2196  -2.6861   0.1120
 60K  C7    C  CR56  0   0.400   4.1501  -1.4807   0.0820
 60K  C8    C  CR16  0  -0.282   5.4860  -1.1284   0.0805
 60K  C9    C  CR16  0  -0.266   5.7959   0.2239   0.0260
 60K  C10   C  CR6   0  -0.093   4.7961   1.2001  -0.0248
 60K  C11   C  C     0   0.535   5.1100   2.6445  -0.0820
 60K  C12   C  CR16  0  -0.342   3.4500   0.8243  -0.0214
 60K  C13   C  CR56  0   0.060   3.1343  -0.5154   0.0314
 60K  C14   C  CR16  0  -0.308  -1.7856   0.5407  -0.0353
 60K  C15   C  CR16  0  -0.223  -3.0609   1.0743  -0.0609
 60K  HN4   H  HNR5  0   0.424   4.1058  -3.6034   0.1734
 60K  HN1   H  HNC2  0   0.414  -5.8260   1.2376   2.1475
 60K  HN1A  H  HNC2  0   0.418  -7.2976   0.7281   1.5641
 60K  H2    H  HCR6  0   0.289  -4.8592  -1.8095   0.0138
 60K  H3    H  HCR6  0   0.288  -2.6079  -2.7581   0.0552
 60K  HN2   H  HNH1  0   0.425  -0.3032  -2.4450   0.0700
 60K  H8    H  HCR6  0   0.282   6.2679  -1.8743   0.1196
 60K  H9    H  HCR6  0   0.274   6.8383   0.5095   0.0232
 60K  HO5   H  HOH1  0   0.487   6.5590   3.8559  -0.1173
 60K  H12   H  HCR6  0   0.267   2.6683   1.5714  -0.0599
 60K  H14   H  HCR6  0   0.288  -0.9294   1.1991  -0.0510
 60K  H15   H  HCR6  0   0.286  -3.1814   2.1480  -0.0965

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
 60K  N1   S     single    1.653  0.020  1.653
 60K  O1   S     double    1.458  0.020  1.458
 60K  S    O2    double    1.457  0.020  1.457
 60K  S    C1    single    1.761  0.020  1.761
 60K  C1   C2    aromatic  1.391  0.020  1.391
 60K  C1   C15   aromatic  1.388  0.020  1.388
 60K  HN1  N1    single    0.890  0.020  1.040
 60K  N1   HN1A  single    0.890  0.020  1.040
 60K  H2   C2    single    0.930  0.020  1.080
 60K  C2   C3    aromatic  1.378  0.020  1.378
 60K  C4   N2    single    1.380  0.020  1.380
 60K  N2   N3    single    1.304  0.020  1.304
 60K  N2   HN2   single    0.860  0.020  1.020
 60K  H3   C3    single    0.930  0.020  1.080
 60K  C3   C4    aromatic  1.398  0.020  1.398
 60K  N3   C5    double    1.285  0.020  1.285
 60K  C6   O3    double    1.218  0.020  1.218
 60K  C14  C4    aromatic  1.395  0.020  1.395
 60K  C6   N4    single    1.365  0.020  1.365
 60K  C7   N4    single    1.383  0.020  1.383
 60K  N4   HN4   single    0.860  0.020  1.020
 60K  O4   C11   double    1.209  0.020  1.209
 60K  C5   C13   single    1.450  0.020  1.450
 60K  C5   C6    single    1.488  0.020  1.488
 60K  HO5  O5    single    0.850  0.020  0.980
 60K  C11  O5    single    1.327  0.020  1.327
 60K  C13  C7    aromatic  1.402  0.020  1.402
 60K  C7   C8    aromatic  1.382  0.020  1.382
 60K  C9   C8    aromatic  1.388  0.020  1.388
 60K  C8   H8    single    0.930  0.020  1.080
 60K  C10  C9    aromatic  1.398  0.020  1.398
 60K  C9   H9    single    0.930  0.020  1.080
 60K  C11  C10   single    1.479  0.020  1.479
 60K  C12  C10   aromatic  1.398  0.020  1.398
 60K  H12  C12   single    0.930  0.020  1.080
 60K  C12  C13   aromatic  1.377  0.020  1.377
 60K  C15  C14   aromatic  1.383  0.020  1.383
 60K  C14  H14   single    0.930  0.020  1.080
 60K  H15  C15   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
 60K  O2    S    O1   118.02  3.000
 60K  O2    S    N1   105.56  3.000
 60K  O1    S    N1   112.96  3.000
 60K  O2    S    C1   109.84  3.000
 60K  O1    S    C1   107.94  3.000
 60K  N1    S    C1   101.24  3.000
 60K  C15   C1   C2   120.59  3.000
 60K  C15   C1   S    120.22  3.000
 60K  C2    C1   S    119.19  3.000
 60K  HN1A  N1   HN1  109.90  3.000
 60K  HN1A  N1   S    111.36  3.000
 60K  HN1   N1   S    112.64  3.000
 60K  H2    C2   C3   119.27  3.000
 60K  C3    C2   C1   119.59  3.000
 60K  H2    C2   C1   121.14  3.000
 60K  HN2   N2   C4   118.95  3.000
 60K  HN2   N2   N3   120.35  3.000
 60K  C4    N2   N3   120.70  3.000
 60K  H3    C3   C4   120.16  3.000
 60K  C4    C3   C2   120.15  3.000
 60K  H3    C3   C2   119.69  3.000
 60K  C5    N3   N2   121.16  3.000
 60K  C14   C4   C3   119.99  3.000
 60K  C14   C4   N2   122.16  3.000
 60K  C3    C4   N2   117.85  3.000
 60K  HN4   N4   C7   124.61  3.000
 60K  HN4   N4   C6   123.51  3.000
 60K  C7    N4   C6   111.88  3.000
 60K  C13   C5   C6   106.67  3.000
 60K  C6    C5   N3   128.05  3.000
 60K  C13   C5   N3   125.27  3.000
 60K  HO5   O5   C11  109.78  3.000
 60K  C5    C6   N4   105.60  3.000
 60K  C5    C6   O3   127.53  3.000
 60K  N4    C6   O3   126.87  3.000
 60K  C13   C7   C8   121.66  3.000
 60K  C8    C7   N4   128.97  3.000
 60K  C13   C7   N4   109.37  3.000
 60K  H8    C8   C9   120.79  3.000
 60K  H8    C8   C7   121.55  3.000
 60K  C9    C8   C7   117.66  3.000
 60K  H9    C9   C10  120.33  3.000
 60K  H9    C9   C8   118.21  3.000
 60K  C10   C9   C8   121.46  3.000
 60K  C12   C10  C11  117.84  3.000
 60K  C12   C10  C9   120.06  3.000
 60K  C11   C10  C9   122.10  3.000
 60K  C10   C11  O5   113.30  3.000
 60K  C10   C11  O4   123.77  3.000
 60K  O5    C11  O4   122.93  3.000
 60K  H12   C12  C13  120.48  3.000
 60K  C13   C12  C10  118.84  3.000
 60K  H12   C12  C10  120.68  3.000
 60K  C12   C13  C7   120.33  3.000
 60K  C12   C13  C5   133.19  3.000
 60K  C7    C13  C5   106.48  3.000
 60K  H14   C14  C15  119.71  3.000
 60K  H14   C14  C4   120.64  3.000
 60K  C15   C14  C4   119.65  3.000
 60K  H15   C15  C14  119.13  3.000
 60K  H15   C15  C1   120.84  3.000
 60K  C14   C15  C1   120.03  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
 60K  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 60K  CONST_02  C4   C14  C15  C1      0.00   0.0  0
 60K  CONST_03  C14  C15  C1   C2      0.00   0.0  0
 60K  CONST_04  C14  C4   C3   C2      0.00   0.0  0
 60K  CONST_05  C15  C1   C2   C3      0.00   0.0  0
 60K  CONST_06  C15  C14  C4   C3      0.00   0.0  0
 60K  CONST_07  C10  C12  C13  C7      0.00   0.0  0
 60K  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 60K  CONST_09  C12  C13  C7   C8      0.00   0.0  0
 60K  CONST_10  C12  C10  C9   C8      0.00   0.0  0
 60K  CONST_11  C13  C7   C8   C9      0.00   0.0  0
 60K  CONST_12  C13  C12  C10  C9      0.00   0.0  0
 60K  CONST_13  C7   N4   C6   C5      0.00   0.0  0
 60K  CONST_14  C3   C2   C1   S     180.00   0.0  0
 60K  CONST_15  C14  C15  C1   S     180.00   0.0  0
 60K  CONST_16  N2   C4   C3   C2    180.00   0.0  0
 60K  CONST_17  C15  C14  C4   N2    180.00   0.0  0
 60K  CONST_18  C11  C10  C9   C8    180.00   0.0  0
 60K  CONST_19  C13  C12  C10  C11   180.00   0.0  0
 60K  CONST_20  C7   N4   C6   O3    180.00   0.0  0
 60K  CONST_21  H3   C3   C2   C1    180.00   0.0  0
 60K  CONST_22  H14  C14  C15  C1    180.00   0.0  0
 60K  CONST_23  H15  C15  C1   C2    180.00   0.0  0
 60K  CONST_24  H2   C2   C3   C4    180.00   0.0  0
 60K  CONST_25  H8   C8   C7   N4      0.00   0.0  0
 60K  CONST_26  H12  C12  C13  C5      0.00   0.0  0
 60K  CONST_27  H9   C9   C8   C7    180.00   0.0  0
 60K  CONST_28  HN4  N4   C6   C5    180.00   0.0  0
 60K  CONST_29  N3   N2   C4   C3    180.00   0.0  0
 60K  CONST_30  C14  C4   N2   N3      0.00   0.0  0
 60K  CONST_31  C5   N3   N2   C4    180.00   0.0  0
 60K  CONST_32  HN2  N2   C4   C3      0.00   0.0  0
 60K  CONST_33  HO5  O5   C11  C10   180.00   0.0  0
 60K  Var_01    C2   C1   S    N1     72.79  30.0  2
 60K  Var_02    C13  C5   N3   N2    179.85  30.0  2
 60K  Var_03    C9   C10  C11  O4   -179.58  30.0  2
 60K  Var_04    HN1  N1   S    C1     71.81  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
 60K  plan-1  S    0.020
 60K  plan-1  C1   0.020
 60K  plan-1  C2   0.020
 60K  plan-1  N2   0.020
 60K  plan-1  C3   0.020
 60K  plan-1  C4   0.020
 60K  plan-1  C14  0.020
 60K  plan-1  C15  0.020
 60K  plan-1  H2   0.020
 60K  plan-1  H3   0.020
 60K  plan-1  H14  0.020
 60K  plan-1  H15  0.020
 60K  plan-2  N3   0.020
 60K  plan-2  O3   0.020
 60K  plan-2  N4   0.020
 60K  plan-2  C5   0.020
 60K  plan-2  C6   0.020
 60K  plan-2  C7   0.020
 60K  plan-2  C8   0.020
 60K  plan-2  C9   0.020
 60K  plan-2  C10  0.020
 60K  plan-2  C11  0.020
 60K  plan-2  C12  0.020
 60K  plan-2  C13  0.020
 60K  plan-2  HN4  0.020
 60K  plan-2  H8   0.020
 60K  plan-2  H9   0.020
 60K  plan-2  H12  0.020
 60K  plan-3  N2   0.020
 60K  plan-3  N3   0.020
 60K  plan-3  C4   0.020
 60K  plan-3  HN2  0.020
 60K  plan-4  O4   0.020
 60K  plan-4  O5   0.020
 60K  plan-4  C10  0.020
 60K  plan-4  C11  0.020
 60K  plan-4  HO5  0.020

