# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 00:32:12 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: (3Z)-N,N-diethyl-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)[S](=O)(=O)c1ccc2NC(=O)C(=C/3Nc4ccccc4C/3=N/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
 OFT  OFT  (3Z)-N,N-diethyl-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide  ligand  49  29  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OFT
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
 OFT  C1    C  CR16  0  -0.310  -4.3431   2.6427  -0.1693
 OFT  C2    C  CR56  0   0.028  -3.7153   1.4052  -0.1030
 OFT  C3    C  CR56  0   0.370  -4.4737   0.2530   0.1270
 OFT  C4    C  CR16  0  -0.319  -5.8450   0.2901   0.2937
 OFT  C5    C  CR16  0  -0.253  -6.4584   1.5361   0.2248
 OFT  C6    C  CR16  0  -0.260  -5.7227   2.6957  -0.0022
 OFT  C7    C  CR5   0   0.092  -2.3319   0.9533  -0.2261
 OFT  C8    C  CR5   0   0.424  -2.3420  -0.5190  -0.0462
 OFT  N9    N  NR15  0  -0.799  -3.6398  -0.8466   0.1510
 OFT  C10   C  CR5   0  -0.157  -1.3349  -1.4554  -0.0396
 OFT  C11   C  CR56  0   0.026   0.1049  -1.3949  -0.2115
 OFT  C12   C  CR56  0   0.391   0.5854  -2.7124  -0.0365
 OFT  N13   N  NR15  0  -0.765  -0.4730  -3.5465   0.2203
 OFT  C14   C  CR5   0   0.547  -1.6595  -2.8663   0.2260
 OFT  C15   C  CR16  0  -0.420   1.0226  -0.4012  -0.5096
 OFT  C16   C  CR6   0  -0.180   2.3734  -0.7300  -0.5975
 OFT  C17   C  CR16  0  -0.272   2.8294  -2.0316  -0.4197
 OFT  C18   C  CR16  0  -0.297   1.9228  -3.0431  -0.1344
 OFT  O19   O  O     0  -0.486  -2.7549  -3.3806   0.4253
 OFT  N20   N  N     0  -0.117  -1.2482   1.5915  -0.4442
 OFT  O21   O  OH1   0  -0.501  -1.4242   2.9117  -0.5715
 OFT  S22   S  S     0   1.381   3.5324   0.5674  -0.9286
 OFT  O23   O  OS    0  -0.658   4.7069  -0.0623  -1.5170
 OFT  O24   O  OS    0  -0.659   2.8345   1.6104  -1.6679
 OFT  N25   N  N     0  -0.566   3.9892   1.2147   0.5011
 OFT  C26   C  CH2   0  -0.310   4.8725   0.4413   1.3729
 OFT  C27   C  CH3   0  -0.642   6.3217   0.8798   1.2683
 OFT  C28   C  CH2   0  -0.310   3.3085   2.3730   1.0725
 OFT  C29   C  CH3   0  -0.664   2.1326   2.0426   1.9778
 OFT  H1    H  HCR6  0   0.268  -3.7886   3.5515  -0.3463
 OFT  H4    H  HCR6  0   0.276  -6.4182  -0.6101   0.4703
 OFT  H5    H  HCR6  0   0.270  -7.5312   1.6021   0.3496
 OFT  H6    H  HCR6  0   0.263  -6.2288   3.6502  -0.0497
 OFT  HN9   H  HNR5  0   0.431  -3.9248  -1.8045   0.3138
 OFT  HN13  H  HNR5  0   0.416  -0.4018  -4.5425   0.3631
 OFT  H15   H  HCR6  0   0.294   0.6890   0.6073  -0.6844
 OFT  H17   H  HCR6  0   0.281   3.8790  -2.2732  -0.5143
 OFT  H18   H  HCR6  0   0.278   2.2578  -4.0632  -0.0022
 OFT  H10   H  HOH1  0   0.491  -0.5469   3.2671  -0.7588
 OFT  H26   H  HCH2  0   0.255   4.5136   0.5608   2.3970
 OFT  H12   H  HCH2  0   0.255   4.7818  -0.6257   1.1610
 OFT  H27   H  HCH3  0   0.232   6.7097   0.7085   0.2656
 OFT  H27A  H  HCH3  0   0.228   6.4298   1.9396   1.5020
 OFT  H151  H  HCH3  0   0.230   6.9361   0.3202   1.9741
 OFT  H28   H  HCH2  0   0.256   4.0639   2.9248   1.6356
 OFT  H28A  H  HCH2  0   0.264   2.9961   3.0341   0.2675
 OFT  H29   H  HCH3  0   0.227   1.3264   1.5467   1.4387
 OFT  H29A  H  HCH3  0   0.231   2.4278   1.3963   2.8053
 OFT  H29B  H  HCH3  0   0.240   1.7306   2.9621   2.4038

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
 OFT  C1   C2    aromatic  1.389  0.020  1.389
 OFT  C2   C3    aromatic  1.398  0.020  1.398
 OFT  C2   C7    single    1.461  0.020  1.461
 OFT  C3   N9    single    1.380  0.020  1.380
 OFT  C4   C3    aromatic  1.382  0.020  1.382
 OFT  C5   C4    aromatic  1.391  0.020  1.391
 OFT  C6   C1    aromatic  1.391  0.020  1.391
 OFT  C6   C5    aromatic  1.392  0.020  1.392
 OFT  C7   C8    single    1.483  0.020  1.483
 OFT  C8   C10   double    1.375  0.020  1.375
 OFT  N9   C8    single    1.353  0.020  1.353
 OFT  C10  C11   single    1.451  0.020  1.451
 OFT  C10  C14   single    1.472  0.020  1.472
 OFT  C11  C12   aromatic  1.413  0.020  1.413
 OFT  C12  N13   single    1.372  0.020  1.372
 OFT  C12  C18   aromatic  1.381  0.020  1.381
 OFT  C14  N13   single    1.368  0.020  1.368
 OFT  C15  C11   aromatic  1.385  0.020  1.385
 OFT  C15  C16   aromatic  1.393  0.020  1.393
 OFT  C16  C17   aromatic  1.390  0.020  1.390
 OFT  C17  C18   aromatic  1.388  0.020  1.388
 OFT  O19  C14   double    1.226  0.020  1.226
 OFT  N20  C7    double    1.276  0.020  1.276
 OFT  O21  N20   single    1.338  0.020  1.338
 OFT  S22  C16   single    1.771  0.020  1.771
 OFT  S22  O23   double    1.457  0.020  1.457
 OFT  S22  O24   double    1.457  0.020  1.457
 OFT  N25  S22   single    1.635  0.020  1.635
 OFT  C26  N25   single    1.462  0.020  1.462
 OFT  C27  C26   single    1.518  0.020  1.518
 OFT  C28  N25   single    1.460  0.020  1.460
 OFT  C29  C28   single    1.520  0.020  1.520
 OFT  C1   H1    single    0.930  0.020  1.080
 OFT  C4   H4    single    0.930  0.020  1.080
 OFT  C5   H5    single    0.930  0.020  1.080
 OFT  C6   H6    single    0.930  0.020  1.080
 OFT  N9   HN9   single    0.860  0.020  1.020
 OFT  N13  HN13  single    0.860  0.020  1.020
 OFT  C15  H15   single    0.930  0.020  1.080
 OFT  C17  H17   single    0.930  0.020  1.080
 OFT  C18  H18   single    0.930  0.020  1.080
 OFT  O21  H10   single    0.850  0.020  0.980
 OFT  C26  H26   single    0.970  0.020  1.090
 OFT  C26  H12   single    0.970  0.020  1.090
 OFT  C27  H27   single    0.970  0.020  1.090
 OFT  C27  H27A  single    0.970  0.020  1.090
 OFT  C27  H151  single    0.970  0.020  1.090
 OFT  C28  H28   single    0.970  0.020  1.090
 OFT  C28  H28A  single    0.970  0.020  1.090
 OFT  C29  H29   single    0.970  0.020  1.090
 OFT  C29  H29A  single    0.970  0.020  1.090
 OFT  C29  H29B  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
 OFT  H1    C1   C6    119.82  3.000
 OFT  H1    C1   C2    121.72  3.000
 OFT  C6    C1   C2    118.46  3.000
 OFT  C7    C2   C3    105.82  3.000
 OFT  C7    C2   C1    134.40  3.000
 OFT  C3    C2   C1    119.78  3.000
 OFT  N9    C3   C4    128.23  3.000
 OFT  C4    C3   C2    122.40  3.000
 OFT  N9    C3   C2    109.36  3.000
 OFT  H4    C4   C5    121.33  3.000
 OFT  H4    C4   C3    121.55  3.000
 OFT  C5    C4   C3    117.12  3.000
 OFT  H5    C5   C6    119.48  3.000
 OFT  H5    C5   C4    119.10  3.000
 OFT  C6    C5   C4    121.43  3.000
 OFT  H6    C6   C5    119.68  3.000
 OFT  H6    C6   C1    119.51  3.000
 OFT  C5    C6   C1    120.81  3.000
 OFT  N20   C7   C8    121.52  3.000
 OFT  N20   C7   C2    131.59  3.000
 OFT  C8    C7   C2    106.89  3.000
 OFT  C10   C8   N9    122.47  3.000
 OFT  N9    C8   C7    105.34  3.000
 OFT  C10   C8   C7    132.18  3.000
 OFT  HN9   N9   C8    121.50  3.000
 OFT  HN9   N9   C3    125.90  3.000
 OFT  C8    N9   C3    112.59  3.000
 OFT  C14   C10  C11   106.27  3.000
 OFT  C14   C10  C8    119.48  3.000
 OFT  C11   C10  C8    134.23  3.000
 OFT  C15   C11  C12   118.05  3.000
 OFT  C15   C11  C10   135.46  3.000
 OFT  C12   C11  C10   106.48  3.000
 OFT  C18   C12  N13   127.94  3.000
 OFT  C18   C12  C11   122.93  3.000
 OFT  N13   C12  C11   109.13  3.000
 OFT  HN13  N13  C14   123.49  3.000
 OFT  HN13  N13  C12   124.92  3.000
 OFT  C14   N13  C12   111.57  3.000
 OFT  O19   C14  N13   124.54  3.000
 OFT  O19   C14  C10   128.92  3.000
 OFT  N13   C14  C10   106.54  3.000
 OFT  H15   C15  C16   120.76  3.000
 OFT  H15   C15  C11   120.11  3.000
 OFT  C16   C15  C11   119.12  3.000
 OFT  S22   C16  C17   119.67  3.000
 OFT  S22   C16  C15   118.26  3.000
 OFT  C17   C16  C15   122.07  3.000
 OFT  H17   C17  C18   119.28  3.000
 OFT  H17   C17  C16   121.09  3.000
 OFT  C18   C17  C16   119.62  3.000
 OFT  H18   C18  C17   120.67  3.000
 OFT  H18   C18  C12   121.13  3.000
 OFT  C17   C18  C12   118.20  3.000
 OFT  O21   N20  C7    113.45  3.000
 OFT  H10   O21  N20   105.21  3.000
 OFT  N25   S22  O24   107.11  3.000
 OFT  N25   S22  O23   107.41  3.000
 OFT  O24   S22  O23   119.39  3.000
 OFT  N25   S22  C16   108.03  3.000
 OFT  O24   S22  C16   107.82  3.000
 OFT  O23   S22  C16   106.65  3.000
 OFT  C28   N25  C26   117.89  3.000
 OFT  C28   N25  S22   121.75  3.000
 OFT  C26   N25  S22   118.74  3.000
 OFT  H12   C26  H26   105.18  3.000
 OFT  H12   C26  C27   110.39  3.000
 OFT  H26   C26  C27   110.30  3.000
 OFT  H12   C26  N25   110.55  3.000
 OFT  H26   C26  N25   107.62  3.000
 OFT  C27   C26  N25   112.51  3.000
 OFT  H151  C27  H27A  107.71  3.000
 OFT  H151  C27  H27   108.34  3.000
 OFT  H27A  C27  H27   108.36  3.000
 OFT  H151  C27  C26   110.19  3.000
 OFT  H27A  C27  C26   111.14  3.000
 OFT  H27   C27  C26   111.00  3.000
 OFT  H28A  C28  H28   105.86  3.000
 OFT  H28A  C28  C29   110.53  3.000
 OFT  H28   C28  C29   109.75  3.000
 OFT  H28A  C28  N25   109.05  3.000
 OFT  H28   C28  N25   106.28  3.000
 OFT  C29   C28  N25   114.91  3.000
 OFT  H29B  C29  H29A  107.65  3.000
 OFT  H29B  C29  H29   107.73  3.000
 OFT  H29A  C29  H29   107.82  3.000
 OFT  H29B  C29  C28   109.54  3.000
 OFT  H29A  C29  C28   111.79  3.000
 OFT  H29   C29  C28   112.13  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
 OFT  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 OFT  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 OFT  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 OFT  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 OFT  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 OFT  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 OFT  CONST_07  C17   C18  C12  C11     0.00   0.0  0
 OFT  CONST_08  C17   C16  C15  C11     0.00   0.0  0
 OFT  CONST_09  C16   C15  C11  C12     0.00   0.0  0
 OFT  CONST_10  C16   C17  C18  C12     0.00   0.0  0
 OFT  CONST_11  C18   C12  C11  C15     0.00   0.0  0
 OFT  CONST_12  C18   C17  C16  C15     0.00   0.0  0
 OFT  CONST_13  C12   N13  C14  C10     0.00   0.0  0
 OFT  CONST_14  S22   C16  C15  C11   180.00   0.0  0
 OFT  CONST_15  S22   C16  C17  C18   180.00   0.0  0
 OFT  CONST_16  O19   C14  N13  C12   180.00   0.0  0
 OFT  CONST_17  H5    C5   C6   C1    180.00   0.0  0
 OFT  CONST_18  H6    C6   C1   C2    180.00   0.0  0
 OFT  CONST_19  H4    C4   C3   C2    180.00   0.0  0
 OFT  CONST_20  H1    C1   C2   C3    180.00   0.0  0
 OFT  CONST_21  H15   C15  C11  C10     0.00   0.0  0
 OFT  CONST_22  H18   C18  C12  C11   180.00   0.0  0
 OFT  CONST_23  H17   C17  C18  C12   180.00   0.0  0
 OFT  CONST_24  HN13  N13  C14  C10   180.00   0.0  0
 OFT  Var_01    C11   C10  C8   C7     -0.62  30.0  2
 OFT  Var_02    O23   S22  C16  C15  -156.46  30.0  1
 OFT  Var_03    C26   N25  S22  C16    72.38  30.0  3
 OFT  Var_04    C27   C26  N25  S22    99.73  30.0  3
 OFT  Var_05    C29   C28  N25  S22    89.77  30.0  2
 OFT  Var_06    H27   C27  C26  N25   -63.28  30.0  3
 OFT  Var_07    H29   C29  C28  N25   -63.98  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
 OFT  plan-1  C1    0.020
 OFT  plan-1  C2    0.020
 OFT  plan-1  C3    0.020
 OFT  plan-1  C4    0.020
 OFT  plan-1  C5    0.020
 OFT  plan-1  C6    0.020
 OFT  plan-1  C7    0.020
 OFT  plan-1  C8    0.020
 OFT  plan-1  N9    0.020
 OFT  plan-1  C10   0.020
 OFT  plan-1  N20   0.020
 OFT  plan-1  H1    0.020
 OFT  plan-1  H4    0.020
 OFT  plan-1  H5    0.020
 OFT  plan-1  H6    0.020
 OFT  plan-1  HN9   0.020
 OFT  plan-2  C8    0.020
 OFT  plan-2  C10   0.020
 OFT  plan-2  C11   0.020
 OFT  plan-2  C12   0.020
 OFT  plan-2  N13   0.020
 OFT  plan-2  C14   0.020
 OFT  plan-2  C15   0.020
 OFT  plan-2  C16   0.020
 OFT  plan-2  C17   0.020
 OFT  plan-2  C18   0.020
 OFT  plan-2  O19   0.020
 OFT  plan-2  S22   0.020
 OFT  plan-2  HN13  0.020
 OFT  plan-2  H15   0.020
 OFT  plan-2  H17   0.020
 OFT  plan-2  H18   0.020

