# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 17:59:08 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: (3Z)-N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[S](=O)(=O)c1ccc2NC(=O)C(=C\c3[nH]c4CCCCc4c3)/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
 K88  K88  (3Z)-N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-sulfonamide  ligand  47  26  .  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_K88
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
 K88  CAC   C  CH3   0  -0.537  -5.6990  -0.5174   1.6723
 K88  NAA   N  N     0  -0.537  -4.9662  -1.5059   0.8903
 K88  CAD   C  CH3   0  -0.537  -3.9439  -2.2121   1.6533
 K88  SAB   S  S     0   1.369  -4.5358  -1.0436  -0.6426
 K88  OAE   O  OS    0  -0.657  -3.9186  -2.2003  -1.2727
 K88  OAF   O  OS    0  -0.657  -5.7154  -0.4473  -1.2490
 K88  CAG   C  CR6   0  -0.211  -3.3057   0.2123  -0.4725
 K88  CAH   C  CR16  0  -0.373  -1.9625  -0.1591  -0.4212
 K88  CAI   C  CR56  0   0.101  -1.0171   0.8306  -0.2323
 K88  CAL   C  CR16  0  -0.257  -3.7061   1.5413  -0.3465
 K88  CAK   C  CR16  0  -0.289  -2.7606   2.5397  -0.1568
 K88  CAJ   C  CR56  0   0.401  -1.4305   2.1671  -0.1006
 K88  NAO   N  NR15  0  -0.762  -0.3147   2.9504   0.0738
 K88  CAN   C  CR5   0   0.534   0.8402   2.2105   0.0646
 K88  OAZ   O  O     0  -0.490   1.9587   2.6971   0.2019
 K88  CAM   C  CR5   0  -0.078   0.4314   0.8129  -0.1370
 K88  CAP   C  C1    0  -0.379   1.2174  -0.3019  -0.2293
 K88  CAQ   C  CR5   0   0.351   2.6097  -0.4843  -0.1544
 K88  CAR   C  CR15  0  -0.380   3.2996  -1.6984  -0.2745
 K88  CAS   C  CR5   0   0.006   4.6602  -1.4303  -0.1382
 K88  CAV   C  CH2   0  -0.498   5.8508  -2.3351  -0.1797
 K88  CAW   C  CH2   0  -0.452   7.1299  -1.5189  -0.3759
 K88  CAX   C  CH2   0  -0.448   7.1769  -0.3126   0.5604
 K88  CAY   C  CH2   0  -0.519   6.0569   0.6826   0.2489
 K88  CAT   C  CR5   0   0.346   4.7787  -0.0546   0.0659
 K88  NAU   N  NR15  0  -0.729   3.5556   0.4910   0.0521
 K88  HAC1  H  HCH3  0   0.234  -5.0665   0.3087   2.0141
 K88  HAC2  H  HCH3  0   0.267  -6.5356  -0.1188   1.1064
 K88  HAC3  H  HCH3  0   0.268  -6.1000  -1.0220   2.5492
 K88  HAD1  H  HCH3  0   0.268  -4.4283  -2.6655   2.5164
 K88  HAD2  H  HCH3  0   0.267  -3.5035  -3.0109   1.0640
 K88  HAD3  H  HCH3  0   0.235  -3.1507  -1.5498   2.0163
 K88  HAH   H  HCR6  0   0.275  -1.6680  -1.1941  -0.5378
 K88  HAL   H  HCR6  0   0.284  -4.7516   1.8108  -0.4052
 K88  HAK   H  HCR6  0   0.280  -3.0626   3.5740  -0.0628
 K88  HAO   H  HNR5  0   0.417  -0.3263   3.9532   0.1821
 K88  HAP   H  H     0   0.271   0.6874  -1.2351  -0.3946
 K88  HAR   H  HCR5  0   0.257   2.8355  -2.6585  -0.4472
 K88  HAU   H  HNR5  0   0.428   3.3052   1.4727   0.1643
 K88  HAV1  H  HCH2  0   0.236   5.9201  -2.9071   0.7517
 K88  HAV2  H  HCH2  0   0.244   5.7456  -3.0718  -0.9793
 K88  HAW1  H  HCH2  0   0.239   8.0006  -2.1563  -0.2123
 K88  HAW2  H  HCH2  0   0.225   7.1879  -1.1712  -1.4124
 K88  HAX1  H  HCH2  0   0.228   7.0858  -0.6544   1.5958
 K88  HAX2  H  HCH2  0   0.242   8.1408   0.1924   0.4815
 K88  HAY1  H  HCH2  0   0.262   5.9653   1.4290   1.0417
 K88  HAY2  H  HCH2  0   0.257   6.2946   1.2340  -0.6671

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
 K88  CAC  NAA   single    1.458  0.020  1.458
 K88  NAA  CAD   single    1.458  0.020  1.458
 K88  NAA  SAB   single    1.658  0.020  1.658
 K88  SAB  OAE   double    1.455  0.020  1.455
 K88  SAB  OAF   double    1.454  0.020  1.454
 K88  SAB  CAG   single    1.766  0.020  1.766
 K88  CAG  CAH   aromatic  1.395  0.020  1.395
 K88  CAG  CAL   aromatic  1.394  0.020  1.394
 K88  CAH  CAI   aromatic  1.382  0.020  1.382
 K88  CAI  CAJ   aromatic  1.405  0.020  1.405
 K88  CAI  CAM   single    1.452  0.020  1.452
 K88  CAL  CAK   aromatic  1.388  0.020  1.388
 K88  CAK  CAJ   aromatic  1.383  0.020  1.383
 K88  CAJ  NAO   single    1.374  0.020  1.374
 K88  NAO  CAN   single    1.372  0.020  1.372
 K88  CAN  OAZ   double    1.227  0.020  1.227
 K88  CAN  CAM   single    1.470  0.020  1.470
 K88  CAM  CAP   double    1.367  0.020  1.367
 K88  CAP  CAQ   single    1.406  0.020  1.406
 K88  CAQ  CAR   aromatic  1.402  0.020  1.402
 K88  CAQ  NAU   aromatic  1.374  0.020  1.374
 K88  CAR  CAS   aromatic  1.393  0.020  1.393
 K88  CAS  CAV   single    1.496  0.020  1.496
 K88  CAS  CAT   aromatic  1.396  0.020  1.396
 K88  CAV  CAW   single    1.530  0.020  1.530
 K88  CAW  CAX   single    1.528  0.020  1.528
 K88  CAX  CAY   single    1.530  0.020  1.530
 K88  CAY  CAT   single    1.487  0.020  1.487
 K88  CAT  NAU   aromatic  1.339  0.020  1.339
 K88  CAC  HAC1  single    0.970  0.020  1.090
 K88  CAC  HAC2  single    0.970  0.020  1.090
 K88  CAC  HAC3  single    0.970  0.020  1.090
 K88  CAD  HAD1  single    0.970  0.020  1.090
 K88  CAD  HAD2  single    0.970  0.020  1.090
 K88  CAD  HAD3  single    0.970  0.020  1.090
 K88  CAH  HAH   single    0.930  0.020  1.080
 K88  CAL  HAL   single    0.930  0.020  1.080
 K88  CAK  HAK   single    0.930  0.020  1.080
 K88  NAO  HAO   single    0.860  0.020  1.020
 K88  CAP  HAP   single    0.930  0.020  1.080
 K88  CAR  HAR   single    0.930  0.020  1.080
 K88  NAU  HAU   single    0.860  0.020  1.020
 K88  CAV  HAV1  single    0.970  0.020  1.090
 K88  CAV  HAV2  single    0.970  0.020  1.090
 K88  CAW  HAW1  single    0.970  0.020  1.090
 K88  CAW  HAW2  single    0.970  0.020  1.090
 K88  CAX  HAX1  single    0.970  0.020  1.090
 K88  CAX  HAX2  single    0.970  0.020  1.090
 K88  CAY  HAY1  single    0.970  0.020  1.090
 K88  CAY  HAY2  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
 K88  HAC3  CAC  HAC2  107.83  3.000
 K88  HAC3  CAC  HAC1  108.12  3.000
 K88  HAC2  CAC  HAC1  109.32  3.000
 K88  HAC3  CAC  NAA   107.64  3.000
 K88  HAC2  CAC  NAA   110.89  3.000
 K88  HAC1  CAC  NAA   112.87  3.000
 K88  SAB   NAA  CAD   115.90  3.000
 K88  SAB   NAA  CAC   115.93  3.000
 K88  CAD   NAA  CAC   113.58  3.000
 K88  HAD3  CAD  HAD2  109.33  3.000
 K88  HAD3  CAD  HAD1  108.14  3.000
 K88  HAD2  CAD  HAD1  107.71  3.000
 K88  HAD3  CAD  NAA   112.86  3.000
 K88  HAD2  CAD  NAA   110.89  3.000
 K88  HAD1  CAD  NAA   107.74  3.000
 K88  CAG   SAB  OAF   108.27  3.000
 K88  CAG   SAB  OAE   108.16  3.000
 K88  OAF   SAB  OAE   119.31  3.000
 K88  CAG   SAB  NAA   106.86  3.000
 K88  OAF   SAB  NAA   106.81  3.000
 K88  OAE   SAB  NAA   106.80  3.000
 K88  CAL   CAG  CAH   121.83  3.000
 K88  CAL   CAG  SAB   119.12  3.000
 K88  CAH   CAG  SAB   119.01  3.000
 K88  HAH   CAH  CAI   120.90  3.000
 K88  HAH   CAH  CAG   120.85  3.000
 K88  CAI   CAH  CAG   118.25  3.000
 K88  CAM   CAI  CAJ   107.39  3.000
 K88  CAM   CAI  CAH   133.08  3.000
 K88  CAJ   CAI  CAH   119.53  3.000
 K88  HAL   CAL  CAK   119.13  3.000
 K88  HAL   CAL  CAG   120.70  3.000
 K88  CAK   CAL  CAG   120.17  3.000
 K88  HAK   CAK  CAJ   121.52  3.000
 K88  HAK   CAK  CAL   120.63  3.000
 K88  CAJ   CAK  CAL   117.84  3.000
 K88  NAO   CAJ  CAK   129.25  3.000
 K88  NAO   CAJ  CAI   108.37  3.000
 K88  CAK   CAJ  CAI   122.38  3.000
 K88  HAO   NAO  CAN   123.14  3.000
 K88  HAO   NAO  CAJ   124.81  3.000
 K88  CAN   NAO  CAJ   112.04  3.000
 K88  CAM   CAN  OAZ   130.21  3.000
 K88  CAM   CAN  NAO   106.24  3.000
 K88  OAZ   CAN  NAO   123.55  3.000
 K88  CAP   CAM  CAN   128.65  3.000
 K88  CAP   CAM  CAI   125.39  3.000
 K88  CAN   CAM  CAI   105.96  3.000
 K88  HAP   CAP  CAQ   112.33  3.000
 K88  HAP   CAP  CAM   115.49  3.000
 K88  CAQ   CAP  CAM   132.17  3.000
 K88  NAU   CAQ  CAR   106.79  3.000
 K88  NAU   CAQ  CAP   126.69  3.000
 K88  CAR   CAQ  CAP   126.52  3.000
 K88  HAR   CAR  CAS   127.31  3.000
 K88  HAR   CAR  CAQ   124.90  3.000
 K88  CAS   CAR  CAQ   107.79  3.000
 K88  CAT   CAS  CAV   122.18  3.000
 K88  CAT   CAS  CAR   106.67  3.000
 K88  CAV   CAS  CAR   131.15  3.000
 K88  HAV2  CAV  HAV1  106.05  3.000
 K88  HAV2  CAV  CAW   110.27  3.000
 K88  HAV1  CAV  CAW   109.56  3.000
 K88  HAV2  CAV  CAS   110.58  3.000
 K88  HAV1  CAV  CAS   110.04  3.000
 K88  CAW   CAV  CAS   110.25  3.000
 K88  HAW2  CAW  HAW1  106.57  3.000
 K88  HAW2  CAW  CAX   109.14  3.000
 K88  HAW1  CAW  CAX   110.16  3.000
 K88  HAW2  CAW  CAV   109.58  3.000
 K88  HAW1  CAW  CAV   109.64  3.000
 K88  CAX   CAW  CAV   111.61  3.000
 K88  HAX2  CAX  HAX1  106.65  3.000
 K88  HAX2  CAX  CAY   109.32  3.000
 K88  HAX1  CAX  CAY   109.56  3.000
 K88  HAX2  CAX  CAW   110.38  3.000
 K88  HAX1  CAX  CAW   109.32  3.000
 K88  CAY   CAX  CAW   111.48  3.000
 K88  HAY2  CAY  HAY1  106.33  3.000
 K88  HAY2  CAY  CAT   109.46  3.000
 K88  HAY1  CAY  CAT   110.85  3.000
 K88  HAY2  CAY  CAX   109.80  3.000
 K88  HAY1  CAY  CAX   110.97  3.000
 K88  CAT   CAY  CAX   109.38  3.000
 K88  NAU   CAT  CAY   125.75  3.000
 K88  NAU   CAT  CAS   108.81  3.000
 K88  CAY   CAT  CAS   125.43  3.000
 K88  HAU   NAU  CAT   128.00  3.000
 K88  HAU   NAU  CAQ   122.07  3.000
 K88  CAT   NAU  CAQ   109.94  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
 K88  CONST_01  CAJ   CAI  CAH  CAG     0.00   0.0  0
 K88  CONST_02  CAJ   CAK  CAL  CAG     0.00   0.0  0
 K88  CONST_03  CAK   CAL  CAG  CAH     0.00   0.0  0
 K88  CONST_04  CAK   CAJ  CAI  CAH     0.00   0.0  0
 K88  CONST_05  CAL   CAG  CAH  CAI     0.00   0.0  0
 K88  CONST_06  CAL   CAK  CAJ  CAI     0.00   0.0  0
 K88  CONST_07  CAT   CAS  CAR  CAQ     0.00   0.0  0
 K88  CONST_08  CAS   CAT  NAU  CAQ     0.00   0.0  0
 K88  CONST_09  CAT   NAU  CAQ  CAR     0.00   0.0  0
 K88  CONST_10  NAU   CAT  CAS  CAR     0.00   0.0  0
 K88  CONST_11  NAU   CAQ  CAR  CAS     0.00   0.0  0
 K88  CONST_12  CAM   CAN  NAO  CAJ     0.00   0.0  0
 K88  CONST_13  CAI   CAH  CAG  SAB   180.00   0.0  0
 K88  CONST_14  CAK   CAL  CAG  SAB   180.00   0.0  0
 K88  CONST_15  CAS   CAR  CAQ  CAP   180.00   0.0  0
 K88  CONST_16  CAT   NAU  CAQ  CAP   180.00   0.0  0
 K88  CONST_17  OAZ   CAN  NAO  CAJ   180.00   0.0  0
 K88  CONST_18  HAK   CAK  CAL  CAG   180.00   0.0  0
 K88  CONST_19  HAL   CAL  CAG  CAH   180.00   0.0  0
 K88  CONST_20  HAH   CAH  CAG  CAL   180.00   0.0  0
 K88  CONST_21  HAU   NAU  CAQ  CAR   180.00   0.0  0
 K88  CONST_22  HAR   CAR  CAS  CAV     0.00   0.0  0
 K88  CONST_23  HAO   NAO  CAN  CAM   180.00   0.0  0
 K88  Var_01    CAW   CAV  CAS  CAR   163.86  30.0  1
 K88  Var_02    CAX   CAW  CAV  CAS    46.75  30.0  1
 K88  Var_03    CAX   CAY  CAT  CAS   -15.31  30.0  1
 K88  Var_04    CAY   CAX  CAW  CAV   -64.41  30.0  1
 K88  Var_05    CAT   CAY  CAX  CAW    45.53  30.0  1
 K88  Var_06    CAQ   CAP  CAM  CAI  -179.74  30.0  2
 K88  Var_07    CAR   CAQ  CAP  CAM  -179.62  30.0  2
 K88  Var_08    CAH   CAG  SAB  NAA    90.08  30.0  2
 K88  Var_09    CAG   SAB  NAA  CAC    68.84  30.0  3
 K88  Var_10    HAD1  CAD  NAA  CAC    55.99  30.0  3
 K88  Var_11    HAC1  CAC  NAA  CAD    64.88  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
 K88  plan-1  SAB  0.020
 K88  plan-1  CAG  0.020
 K88  plan-1  CAH  0.020
 K88  plan-1  CAI  0.020
 K88  plan-1  CAL  0.020
 K88  plan-1  CAK  0.020
 K88  plan-1  CAJ  0.020
 K88  plan-1  NAO  0.020
 K88  plan-1  CAN  0.020
 K88  plan-1  OAZ  0.020
 K88  plan-1  CAM  0.020
 K88  plan-1  CAP  0.020
 K88  plan-1  HAH  0.020
 K88  plan-1  HAL  0.020
 K88  plan-1  HAK  0.020
 K88  plan-1  HAO  0.020
 K88  plan-2  CAP  0.020
 K88  plan-2  CAQ  0.020
 K88  plan-2  CAR  0.020
 K88  plan-2  CAS  0.020
 K88  plan-2  CAV  0.020
 K88  plan-2  CAY  0.020
 K88  plan-2  CAT  0.020
 K88  plan-2  NAU  0.020
 K88  plan-2  HAR  0.020
 K88  plan-2  HAU  0.020

