# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 19:29:22 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: 5-[(Z)-(5-chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C\2C(=O)Nc3ccc(Cl)cc\23)c1C
#
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
 J60  J60  5-[(Z)-(5-chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide  ligand  56  29  .  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_J60
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
 J60  CBA   C   CH3   0  -0.667   2.1114  -13.9777   -9.9938
 J60  CAZ   C   CH2   0  -0.285   1.5745  -12.7078   -9.3547
 J60  NAX   N   NT    0  -0.416   0.7246  -12.9642   -8.2004
 J60  CAY   C   CH2   0  -0.285  -0.6026  -13.4263   -8.5804
 J60  CBB   C   CH3   0  -0.665  -1.3085  -14.1713   -7.4591
 J60  CAW   C   CH2   0  -0.288   0.6819  -11.8227   -7.3050
 J60  CAV   C   CH2   0  -0.294   1.8644  -11.8355   -6.3387
 J60  NAU   N   NH1   0  -0.647   1.8934  -10.6636   -5.4931
 J60  CAS   C   C     0   0.470   1.1923  -10.5561   -4.3491
 J60  OAT   O   O     0  -0.495   0.5565  -11.4930   -3.8766
 J60  CAN   C   CR5   0  -0.192   1.2426   -9.2455   -3.6736
 J60  CAM   C   CR5   0   0.045   1.3383   -7.9550   -4.2296
 J60  CAQ   C   CH3   0  -0.798   1.4399   -7.5850   -5.6719
 J60  CAO   C   CR5   0   0.371   1.1321   -9.1021   -2.2830
 J60  CAR   C   CH3   0  -0.728   1.0007  -10.1253   -1.2145
 J60  NAP   N   NR15  0  -0.723   1.1773   -7.8003   -2.0066
 J60  CAL   C   CR5   0   0.330   1.2931   -7.0554   -3.1568
 J60  CAK   C   C1    0  -0.369   1.3467   -5.6478   -3.2178
 J60  CAG   C   CR5   0  -0.072   1.3258   -4.6873   -2.2495
 J60  CAE   C   CR56  0   0.079   1.3871   -3.2547   -2.4882
 J60  CAD   C   CR16  0  -0.342   1.4664   -2.4962   -3.6443
 J60  CAA   C   CR6   0  -0.040   1.5051   -1.1138   -3.5157
 J60  CL    CL  CL    0  -0.137   1.6062   -0.1408   -4.9520
 J60  CAB   C   CR16  0  -0.240   1.4663   -0.4858   -2.2777
 J60  CAC   C   CR16  0  -0.301   1.3868   -1.2454   -1.1143
 J60  CAF   C   CR56  0   0.389   1.3482   -2.6194   -1.2399
 J60  NAH   N   NR15  0  -0.762   1.2675   -3.5906   -0.2586
 J60  CAI   C   CR5   0   0.538   1.2452   -4.8488   -0.7850
 J60  OAJ   O   O     0  -0.496   1.1696   -5.8726   -0.1088
 J60  HBA1  H   HCH3  0   0.221   2.6674  -14.5694   -9.2660
 J60  HBA2  H   HCH3  0   0.223   1.3179  -14.6049  -10.4012
 J60  HBA3  H   HCH3  0   0.226   2.7827  -13.7321  -10.8172
 J60  HAZ1  H   HCH2  0   0.197   1.0509  -12.0984  -10.1094
 J60  HAZ2  H   HCH2  0   0.228   2.4250  -12.1065   -9.0259
 J60  HAY1  H   HCH2  0   0.195  -1.2306  -12.5938   -8.9378
 J60  HAY2  H   HCH2  0   0.229  -0.5000  -14.1087   -9.4260
 J60  HAW1  H   HCH2  0   0.238  -0.2337  -11.8565   -6.7132
 J60  HAW2  H   HCH2  0   0.206   0.6592  -10.8665   -7.8522
 J60  HBB1  H   HCH3  0   0.222  -0.7367  -15.0515   -7.1636
 J60  HBB2  H   HCH3  0   0.222  -1.4498  -13.5529   -6.5716
 J60  HBB3  H   HCH3  0   0.226  -2.2950  -14.5017   -7.7856
 J60  HAV1  H   HCH2  0   0.247   2.8081  -11.8670   -6.8837
 J60  HAV2  H   HCH2  0   0.241   1.8191  -12.7341   -5.7240
 J60  HAU   H   HNH1  0   0.409   2.4582   -9.8883   -5.7948
 J60  HAQ1  H   HCH3  0   0.260   0.8428   -8.2486   -6.2965
 J60  HAQ2  H   HCH3  0   0.264   1.0937   -6.5699   -5.8570
 J60  HAQ3  H   HCH3  0   0.259   2.4711   -7.6365   -6.0302
 J60  HAR1  H   HCH3  0   0.253   1.1448   -9.6800   -0.2314
 J60  HAR2  H   HCH3  0   0.264   0.0151  -10.5896   -1.2363
 J60  HAR3  H   HCH3  0   0.259   1.7338  -10.9201   -1.3410
 J60  HAP   H   HNR5  0   0.433   1.1407   -7.3583   -1.0846
 J60  HAK   H   H     0   0.260   1.4219   -5.2711   -4.2327
 J60  HAD   H   HCR6  0   0.271   1.4973   -2.9573   -4.6231
 J60  HAB   H   HCR6  0   0.280   1.4975    0.5929   -2.2127
 J60  HAC   H   HCR6  0   0.278   1.3552   -0.7630   -0.1465
 J60  HAH   H   HNR5  0   0.415   1.2228   -3.4062    0.7319

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
 J60  CBA  CAZ   single    1.520  0.020  1.520
 J60  CAZ  NAX   single    1.456  0.020  1.456
 J60  NAX  CAY   single    1.456  0.020  1.456
 J60  CAY  CBB   single    1.520  0.020  1.520
 J60  NAX  CAW   single    1.451  0.020  1.451
 J60  CAW  CAV   single    1.527  0.020  1.527
 J60  CAV  NAU   single    1.445  0.020  1.445
 J60  NAU  CAS   single    1.346  0.020  1.346
 J60  CAS  OAT   double    1.227  0.020  1.227
 J60  CAS  CAN   single    1.475  0.020  1.475
 J60  CAN  CAM   aromatic  1.409  0.020  1.409
 J60  CAM  CAQ   single    1.492  0.020  1.492
 J60  CAN  CAO   aromatic  1.402  0.020  1.402
 J60  CAO  CAR   single    1.485  0.020  1.485
 J60  CAO  NAP   aromatic  1.332  0.020  1.332
 J60  CAM  CAL   aromatic  1.401  0.020  1.401
 J60  NAP  CAL   aromatic  1.375  0.020  1.375
 J60  CAL  CAK   single    1.410  0.020  1.410
 J60  CAK  CAG   double    1.364  0.020  1.364
 J60  CAG  CAE   single    1.454  0.020  1.454
 J60  CAE  CAD   aromatic  1.385  0.020  1.385
 J60  CAD  CAA   aromatic  1.389  0.020  1.389
 J60  CAA  CL    single    1.738  0.020  1.738
 J60  CAA  CAB   aromatic  1.389  0.020  1.389
 J60  CAB  CAC   aromatic  1.392  0.020  1.392
 J60  CAE  CAF   aromatic  1.401  0.020  1.401
 J60  CAC  CAF   aromatic  1.380  0.020  1.380
 J60  CAF  NAH   single    1.383  0.020  1.383
 J60  CAG  CAI   single    1.476  0.020  1.476
 J60  NAH  CAI   single    1.364  0.020  1.364
 J60  CAI  OAJ   double    1.229  0.020  1.229
 J60  CBA  HBA1  single    0.970  0.020  1.090
 J60  CBA  HBA2  single    0.970  0.020  1.090
 J60  CBA  HBA3  single    0.970  0.020  1.090
 J60  CAZ  HAZ1  single    0.970  0.020  1.090
 J60  CAZ  HAZ2  single    0.970  0.020  1.090
 J60  CAY  HAY1  single    0.970  0.020  1.090
 J60  CAY  HAY2  single    0.970  0.020  1.090
 J60  CAW  HAW1  single    0.970  0.020  1.090
 J60  CAW  HAW2  single    0.970  0.020  1.090
 J60  CBB  HBB1  single    0.970  0.020  1.090
 J60  CBB  HBB2  single    0.970  0.020  1.090
 J60  CBB  HBB3  single    0.970  0.020  1.090
 J60  CAV  HAV1  single    0.970  0.020  1.090
 J60  CAV  HAV2  single    0.970  0.020  1.090
 J60  NAU  HAU   single    0.860  0.020  1.020
 J60  CAQ  HAQ1  single    0.970  0.020  1.090
 J60  CAQ  HAQ2  single    0.970  0.020  1.090
 J60  CAQ  HAQ3  single    0.970  0.020  1.090
 J60  CAR  HAR1  single    0.970  0.020  1.090
 J60  CAR  HAR2  single    0.970  0.020  1.090
 J60  CAR  HAR3  single    0.970  0.020  1.090
 J60  NAP  HAP   single    0.860  0.020  1.020
 J60  CAK  HAK   single    0.930  0.020  1.080
 J60  CAD  HAD   single    0.930  0.020  1.080
 J60  CAB  HAB   single    0.930  0.020  1.080
 J60  CAC  HAC   single    0.930  0.020  1.080
 J60  NAH  HAH   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
 J60  HBA3  CBA  HBA2  107.19  3.000
 J60  HBA3  CBA  HBA1  108.20  3.000
 J60  HBA2  CBA  HBA1  107.96  3.000
 J60  HBA3  CBA  CAZ   110.29  3.000
 J60  HBA2  CBA  CAZ   112.38  3.000
 J60  HBA1  CBA  CAZ   110.66  3.000
 J60  HAZ2  CAZ  HAZ1  105.76  3.000
 J60  HAZ2  CAZ  NAX   108.23  3.000
 J60  HAZ1  CAZ  NAX   111.27  3.000
 J60  HAZ2  CAZ  CBA   108.16  3.000
 J60  HAZ1  CAZ  CBA   109.99  3.000
 J60  NAX   CAZ  CBA   113.11  3.000
 J60  CAW   NAX  CAY   112.58  3.000
 J60  CAW   NAX  CAZ   111.57  3.000
 J60  CAY   NAX  CAZ   112.40  3.000
 J60  HAY2  CAY  HAY1  105.94  3.000
 J60  HAY2  CAY  CBB   107.98  3.000
 J60  HAY1  CAY  CBB   110.16  3.000
 J60  HAY2  CAY  NAX   108.36  3.000
 J60  HAY1  CAY  NAX   111.36  3.000
 J60  CBB   CAY  NAX   112.73  3.000
 J60  HBB3  CBB  HBB2  107.35  3.000
 J60  HBB3  CBB  HBB1  108.12  3.000
 J60  HBB2  CBB  HBB1  107.76  3.000
 J60  HBB3  CBB  CAY   110.35  3.000
 J60  HBB2  CBB  CAY   112.48  3.000
 J60  HBB1  CBB  CAY   110.61  3.000
 J60  HAW2  CAW  HAW1  106.20  3.000
 J60  HAW2  CAW  CAV   109.72  3.000
 J60  HAW1  CAW  CAV   107.84  3.000
 J60  HAW2  CAW  NAX   112.13  3.000
 J60  HAW1  CAW  NAX   109.57  3.000
 J60  CAV   CAW  NAX   111.16  3.000
 J60  HAV2  CAV  HAV1  107.10  3.000
 J60  HAV2  CAV  NAU   109.84  3.000
 J60  HAV1  CAV  NAU   107.37  3.000
 J60  HAV2  CAV  CAW   109.37  3.000
 J60  HAV1  CAV  CAW   110.75  3.000
 J60  NAU   CAV  CAW   112.26  3.000
 J60  HAU   NAU  CAS   119.08  3.000
 J60  HAU   NAU  CAV   117.44  3.000
 J60  CAS   NAU  CAV   123.47  3.000
 J60  CAN   CAS  OAT   121.31  3.000
 J60  CAN   CAS  NAU   116.25  3.000
 J60  OAT   CAS  NAU   122.43  3.000
 J60  CAO   CAN  CAM   107.64  3.000
 J60  CAO   CAN  CAS   122.84  3.000
 J60  CAM   CAN  CAS   129.46  3.000
 J60  CAL   CAM  CAQ   125.67  3.000
 J60  CAL   CAM  CAN   106.49  3.000
 J60  CAQ   CAM  CAN   127.83  3.000
 J60  HAQ3  CAQ  HAQ2  106.76  3.000
 J60  HAQ3  CAQ  HAQ1  107.49  3.000
 J60  HAQ2  CAQ  HAQ1  107.23  3.000
 J60  HAQ3  CAQ  CAM   111.68  3.000
 J60  HAQ2  CAQ  CAM   111.96  3.000
 J60  HAQ1  CAQ  CAM   111.45  3.000
 J60  NAP   CAO  CAR   121.82  3.000
 J60  NAP   CAO  CAN   107.65  3.000
 J60  CAR   CAO  CAN   130.53  3.000
 J60  HAR3  CAR  HAR2  107.20  3.000
 J60  HAR3  CAR  HAR1  108.32  3.000
 J60  HAR2  CAR  HAR1  108.18  3.000
 J60  HAR3  CAR  CAO   111.09  3.000
 J60  HAR2  CAR  CAO   111.05  3.000
 J60  HAR1  CAR  CAO   110.86  3.000
 J60  HAP   NAP  CAL   121.52  3.000
 J60  HAP   NAP  CAO   127.46  3.000
 J60  CAL   NAP  CAO   111.02  3.000
 J60  CAK   CAL  NAP   125.46  3.000
 J60  CAK   CAL  CAM   127.36  3.000
 J60  NAP   CAL  CAM   107.19  3.000
 J60  HAK   CAK  CAG   114.87  3.000
 J60  HAK   CAK  CAL   112.93  3.000
 J60  CAG   CAK  CAL   132.20  3.000
 J60  CAI   CAG  CAE   105.85  3.000
 J60  CAI   CAG  CAK   128.93  3.000
 J60  CAE   CAG  CAK   125.22  3.000
 J60  CAF   CAE  CAD   119.80  3.000
 J60  CAF   CAE  CAG   107.42  3.000
 J60  CAD   CAE  CAG   132.78  3.000
 J60  HAD   CAD  CAA   120.46  3.000
 J60  HAD   CAD  CAE   121.55  3.000
 J60  CAA   CAD  CAE   118.00  3.000
 J60  CAB   CAA  CL    119.03  3.000
 J60  CAB   CAA  CAD   122.12  3.000
 J60  CL    CAA  CAD   118.84  3.000
 J60  HAB   CAB  CAC   119.74  3.000
 J60  HAB   CAB  CAA   120.26  3.000
 J60  CAC   CAB  CAA   120.00  3.000
 J60  HAC   CAC  CAF   121.64  3.000
 J60  HAC   CAC  CAB   120.40  3.000
 J60  CAF   CAC  CAB   117.96  3.000
 J60  NAH   CAF  CAC   129.50  3.000
 J60  NAH   CAF  CAE   108.38  3.000
 J60  CAC   CAF  CAE   122.12  3.000
 J60  HAH   NAH  CAI   123.16  3.000
 J60  HAH   NAH  CAF   124.83  3.000
 J60  CAI   NAH  CAF   112.01  3.000
 J60  OAJ   CAI  NAH   123.84  3.000
 J60  OAJ   CAI  CAG   129.83  3.000
 J60  NAH   CAI  CAG   106.33  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
 J60  CONST_01  NAP   CAL  CAM  CAN     0.00   0.0  0
 J60  CONST_02  CAL   NAP  CAO  CAN     0.00   0.0  0
 J60  CONST_03  NAP   CAO  CAN  CAM     0.00   0.0  0
 J60  CONST_04  CAO   NAP  CAL  CAM     0.00   0.0  0
 J60  CONST_05  CAL   CAM  CAN  CAO     0.00   0.0  0
 J60  CONST_06  CAB   CAA  CAD  CAE     0.00   0.0  0
 J60  CONST_07  CAB   CAC  CAF  CAE     0.00   0.0  0
 J60  CONST_08  CAC   CAF  CAE  CAD     0.00   0.0  0
 J60  CONST_09  CAC   CAB  CAA  CAD     0.00   0.0  0
 J60  CONST_10  CAF   CAE  CAD  CAA     0.00   0.0  0
 J60  CONST_11  CAF   CAC  CAB  CAA     0.00   0.0  0
 J60  CONST_12  CAF   NAH  CAI  CAG     0.00   0.0  0
 J60  CONST_13  CAL   CAM  CAN  CAS   180.00   0.0  0
 J60  CONST_14  NAP   CAO  CAN  CAS   180.00   0.0  0
 J60  CONST_15  CAK   CAL  CAM  CAN   180.00   0.0  0
 J60  CONST_16  CAR   CAO  CAN  CAM   180.00   0.0  0
 J60  CONST_17  CAO   CAN  CAM  CAQ   180.00   0.0  0
 J60  CONST_18  NAP   CAL  CAM  CAQ   180.00   0.0  0
 J60  CONST_19  CAK   CAL  NAP  CAO   180.00   0.0  0
 J60  CONST_20  CAL   NAP  CAO  CAR   180.00   0.0  0
 J60  CONST_21  CL    CAA  CAD  CAE   180.00   0.0  0
 J60  CONST_22  CAC   CAB  CAA  CL    180.00   0.0  0
 J60  CONST_23  OAJ   CAI  NAH  CAF   180.00   0.0  0
 J60  CONST_24  HAP   NAP  CAO  CAN   180.00   0.0  0
 J60  CONST_25  HAD   CAD  CAE  CAG     0.00   0.0  0
 J60  CONST_26  HAC   CAC  CAF  CAE   180.00   0.0  0
 J60  CONST_27  HAB   CAB  CAA  CAD   180.00   0.0  0
 J60  CONST_28  HAH   NAH  CAI  CAG   180.00   0.0  0
 J60  CONST_29  CAN   CAS  NAU  CAV   180.00   0.0  0
 J60  CONST_30  HAU   NAU  CAS  CAN     0.00   0.0  0
 J60  CONST_31  OAT   CAS  NAU  CAV     0.00   0.0  0
 J60  Var_01    CAG   CAK  CAL  CAM  -179.16  30.0  2
 J60  Var_02    CAE   CAG  CAK  CAL  -179.84  30.0  2
 J60  Var_03    CAM   CAN  CAS  NAU    33.28  30.0  2
 J60  Var_04    HAQ1  CAQ  CAM  CAN    36.19  30.0  2
 J60  Var_05    HAR1  CAR  CAO  CAN   168.25  30.0  2
 J60  Var_06    CAY   NAX  CAZ  CBA   -76.22  30.0  3
 J60  Var_07    CBB   CAY  NAX  CAZ   158.76  30.0  3
 J60  Var_08    CAV   CAW  NAX  CAZ   -84.60  30.0  3
 J60  Var_09    NAU   CAV  CAW  NAX   176.26  30.0  3
 J60  Var_10    CAS   NAU  CAV  CAW    84.41  30.0  3
 J60  Var_11    HBA1  CBA  CAZ  NAX   -57.25  30.0  3
 J60  Var_12    HBB1  CBB  CAY  NAX   -60.24  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
 J60  plan-1  CAS  0.020
 J60  plan-1  CAN  0.020
 J60  plan-1  CAM  0.020
 J60  plan-1  CAQ  0.020
 J60  plan-1  CAO  0.020
 J60  plan-1  CAR  0.020
 J60  plan-1  NAP  0.020
 J60  plan-1  CAL  0.020
 J60  plan-1  CAK  0.020
 J60  plan-1  HAP  0.020
 J60  plan-2  CAK  0.020
 J60  plan-2  CAG  0.020
 J60  plan-2  CAE  0.020
 J60  plan-2  CAD  0.020
 J60  plan-2  CAA  0.020
 J60  plan-2  CL   0.020
 J60  plan-2  CAB  0.020
 J60  plan-2  CAC  0.020
 J60  plan-2  CAF  0.020
 J60  plan-2  NAH  0.020
 J60  plan-2  CAI  0.020
 J60  plan-2  OAJ  0.020
 J60  plan-2  HAD  0.020
 J60  plan-2  HAB  0.020
 J60  plan-2  HAC  0.020
 J60  plan-2  HAH  0.020
 J60  plan-3  CAV  0.020
 J60  plan-3  NAU  0.020
 J60  plan-3  CAS  0.020
 J60  plan-3  OAT  0.020
 J60  plan-3  CAN  0.020
 J60  plan-3  HAU  0.020

