# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 00:40:54 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)c5ccccc5
#
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
 0G2  0G2  3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol  ligand  52  29  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0G2
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
 0G2  CBB  C  CH3   0  -0.661   5.1951   1.9184  -2.1863
 0G2  CAY  C  CH2   0  -0.432   6.1890   1.4656  -1.1253
 0G2  CAS  C  CT    0   0.186   5.5681   1.1957   0.2520
 0G2  CAZ  C  CH2   0  -0.445   6.6280   0.7277   1.2686
 0G2  CBC  C  CH3   0  -0.674   7.7927   1.6874   1.4805
 0G2  OBA  O  OH1   0  -0.671   5.0159   2.4258   0.6782
 0G2  CAH  C  CR6   0   0.085   4.4884   0.1233   0.1255
 0G2  CAI  C  CR16  0  -0.401   3.1584   0.4164   0.3613
 0G2  CAG  C  CR16  0  -0.309   4.8510  -1.1857  -0.2657
 0G2  CAF  C  CR16  0  -0.336   3.9247  -2.1942  -0.4106
 0G2  CAE  C  CR56  0   0.056   2.5748  -1.9171  -0.1600
 0G2  CAB  C  CR15  0  -0.429   1.3713  -2.6780  -0.2060
 0G2  CAD  C  CR56  0   0.375   2.2212  -0.6062   0.2156
 0G2  NAC  N  NR15  0  -0.759   0.8666  -0.5771   0.3778
 0G2  CAA  C  CR5   0   0.324   0.3520  -1.8255   0.1349
 0G2  CAJ  C  CR5   0   0.361  -1.0651  -2.0691   0.2233
 0G2  NAK  N  NR15  0  -0.515  -1.6005  -3.3017   0.3965
 0G2  NAL  N  N     0  -0.281  -2.9271  -3.3394   0.4312
 0G2  CAN  C  CR55  0   0.270  -3.2839  -2.0729   0.2739
 0G2  CAO  C  CR15  0  -0.255  -4.5227  -1.3627   0.2002
 0G2  CAM  C  CR55  0  -0.369  -2.1617  -1.2329   0.1425
 0G2  SAQ  S  S2    0   0.177  -2.6148   0.4099  -0.0971
 0G2  CAP  C  CR5   0  -0.208  -4.3206  -0.0339   0.0106
 0G2  CAR  C  CR6   0   0.137  -5.3324   1.0139  -0.1221
 0G2  CAT  C  CR16  0  -0.316  -5.0712   2.3305   0.2632
 0G2  CAU  C  CR16  0  -0.236  -6.0441   3.3103   0.1335
 0G2  CAV  C  CR16  0  -0.263  -7.2951   2.9920  -0.3772
 0G2  CAW  C  CR16  0  -0.235  -7.5652   1.6845  -0.7622
 0G2  CAX  C  CR16  0  -0.312  -6.5925   0.7053  -0.6415
 0G2  H1   H  HCH3  0   0.227   5.7012   2.0600  -3.1417
 0G2  H2   H  HCH3  0   0.223   4.4033   1.1838  -2.3364
 0G2  H3   H  HCH3  0   0.222   4.7238   2.8642  -1.9200
 0G2  H4   H  HCH2  0   0.223   6.6936   0.5563  -1.4607
 0G2  H5   H  HCH2  0   0.236   6.9688   2.2232  -1.0159
 0G2  H6   H  HCH2  0   0.230   6.1201   0.5573   2.2249
 0G2  H7   H  HCH2  0   0.231   7.0197  -0.2464   0.9681
 0G2  H8   H  HCH3  0   0.222   7.4516   2.6917   1.7317
 0G2  H9   H  HCH3  0   0.233   8.4192   1.3381   2.3017
 0G2  H10  H  HCH3  0   0.225   8.4286   1.7590   0.5981
 0G2  H11  H  HOH1  0   0.446   4.7428   2.3396   1.5984
 0G2  H12  H  HCR6  0   0.250   2.8373   1.4123   0.6359
 0G2  H13  H  HCR6  0   0.243   5.8907  -1.4105  -0.4677
 0G2  H14  H  HCR6  0   0.247   4.2390  -3.1850  -0.7139
 0G2  H15  H  HCR5  0   0.259   1.2692  -3.7145  -0.4883
 0G2  H16  H  HNR5  0   0.410   0.3501   0.2080   0.7402
 0G2  H17  H  HNR5  0   0.428  -1.0830  -4.1577   0.5313
 0G2  H18  H  HCR5  0   0.276  -5.4999  -1.8112   0.3067
 0G2  H19  H  HCR6  0   0.258  -4.1095   2.5975   0.6848
 0G2  H20  H  HCR6  0   0.264  -5.8226   4.3245   0.4388
 0G2  H21  H  HCR6  0   0.262  -8.0528   3.7575  -0.4781
 0G2  H22  H  HCR6  0   0.263  -8.5338   1.4260  -1.1695
 0G2  H23  H  HCR6  0   0.259  -6.8084  -0.3032  -0.9703

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
 0G2  CAV  CAU  aromatic  1.388  0.020  1.388
 0G2  CAV  CAW  aromatic  1.389  0.020  1.389
 0G2  CAU  CAT  aromatic  1.387  0.020  1.387
 0G2  CAW  CAX  aromatic  1.385  0.020  1.385
 0G2  CAT  CAR  aromatic  1.396  0.020  1.396
 0G2  CAX  CAR  aromatic  1.398  0.020  1.398
 0G2  CAR  CAP  single    1.463  0.020  1.463
 0G2  CAP  CAO  aromatic  1.357  0.020  1.357
 0G2  CAP  SAQ  aromatic  1.766  0.020  1.766
 0G2  CAO  CAN  aromatic  1.430  0.020  1.430
 0G2  SAQ  CAM  aromatic  1.721  0.020  1.721
 0G2  CAN  CAM  aromatic  1.408  0.020  1.408
 0G2  CAN  NAL  aromatic  1.325  0.020  1.325
 0G2  CAM  CAJ  aromatic  1.381  0.020  1.381
 0G2  NAL  NAK  aromatic  1.328  0.020  1.328
 0G2  CAJ  NAK  aromatic  1.355  0.020  1.355
 0G2  CAJ  CAA  single    1.441  0.020  1.441
 0G2  CAB  CAA  aromatic  1.372  0.020  1.372
 0G2  CAB  CAE  aromatic  1.425  0.020  1.425
 0G2  CAA  NAC  aromatic  1.372  0.020  1.372
 0G2  CAE  CAF  aromatic  1.401  0.020  1.401
 0G2  CAE  CAD  aromatic  1.409  0.020  1.409
 0G2  NAC  CAD  aromatic  1.365  0.020  1.365
 0G2  CAF  CAG  aromatic  1.377  0.020  1.377
 0G2  CAD  CAI  aromatic  1.395  0.020  1.395
 0G2  CAG  CAH  aromatic  1.414  0.020  1.414
 0G2  CAI  CAH  aromatic  1.382  0.020  1.382
 0G2  CAH  CAS  single    1.527  0.020  1.527
 0G2  CAS  OBA  single    1.414  0.020  1.414
 0G2  CAS  CAY  single    1.535  0.020  1.535
 0G2  CAS  CAZ  single    1.541  0.020  1.541
 0G2  CAY  CBB  single    1.523  0.020  1.523
 0G2  CAZ  CBC  single    1.524  0.020  1.524
 0G2  CBB  H1   single    0.970  0.020  1.090
 0G2  CBB  H2   single    0.970  0.020  1.090
 0G2  CBB  H3   single    0.970  0.020  1.090
 0G2  CAY  H4   single    0.970  0.020  1.090
 0G2  CAY  H5   single    0.970  0.020  1.090
 0G2  CAZ  H6   single    0.970  0.020  1.090
 0G2  CAZ  H7   single    0.970  0.020  1.090
 0G2  CBC  H8   single    0.970  0.020  1.090
 0G2  CBC  H9   single    0.970  0.020  1.090
 0G2  CBC  H10  single    0.970  0.020  1.090
 0G2  OBA  H11  single    0.850  0.020  0.980
 0G2  CAI  H12  single    0.930  0.020  1.080
 0G2  CAG  H13  single    0.930  0.020  1.080
 0G2  CAF  H14  single    0.930  0.020  1.080
 0G2  CAB  H15  single    0.930  0.020  1.080
 0G2  NAC  H16  single    0.860  0.020  1.020
 0G2  NAK  H17  single    0.860  0.020  1.020
 0G2  CAO  H18  single    0.930  0.020  1.080
 0G2  CAT  H19  single    0.930  0.020  1.080
 0G2  CAU  H20  single    0.930  0.020  1.080
 0G2  CAV  H21  single    0.930  0.020  1.080
 0G2  CAW  H22  single    0.930  0.020  1.080
 0G2  CAX  H23  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
 0G2  H3   CBB  H2   107.71  3.000
 0G2  H3   CBB  H1   107.59  3.000
 0G2  H2   CBB  H1   107.70  3.000
 0G2  H3   CBB  CAY  111.72  3.000
 0G2  H2   CBB  CAY  111.68  3.000
 0G2  H1   CBB  CAY  110.26  3.000
 0G2  H5   CAY  H4   106.15  3.000
 0G2  H5   CAY  CAS  108.71  3.000
 0G2  H4   CAY  CAS  108.42  3.000
 0G2  H5   CAY  CBB  109.23  3.000
 0G2  H4   CAY  CBB  109.57  3.000
 0G2  CAS  CAY  CBB  114.43  3.000
 0G2  CAH  CAS  OBA  111.09  3.000
 0G2  OBA  CAS  CAZ  109.51  3.000
 0G2  CAH  CAS  CAZ  109.12  3.000
 0G2  CAZ  CAS  CAY  111.53  3.000
 0G2  OBA  CAS  CAY  105.99  3.000
 0G2  CAH  CAS  CAY  109.58  3.000
 0G2  H7   CAZ  H6   105.52  3.000
 0G2  H7   CAZ  CBC  109.02  3.000
 0G2  H6   CAZ  CBC  109.32  3.000
 0G2  H7   CAZ  CAS  109.63  3.000
 0G2  H6   CAZ  CAS  107.69  3.000
 0G2  CBC  CAZ  CAS  115.22  3.000
 0G2  H10  CBC  H9   107.18  3.000
 0G2  H10  CBC  H8   107.98  3.000
 0G2  H9   CBC  H8   107.54  3.000
 0G2  H10  CBC  CAZ  112.01  3.000
 0G2  H9   CBC  CAZ  110.01  3.000
 0G2  H8   CBC  CAZ  111.91  3.000
 0G2  H11  OBA  CAS  108.70  3.000
 0G2  CAG  CAH  CAI  119.36  3.000
 0G2  CAI  CAH  CAS  121.15  3.000
 0G2  CAG  CAH  CAS  119.47  3.000
 0G2  H12  CAI  CAD  120.14  3.000
 0G2  H12  CAI  CAH  121.60  3.000
 0G2  CAD  CAI  CAH  118.25  3.000
 0G2  H13  CAG  CAF  118.31  3.000
 0G2  H13  CAG  CAH  119.36  3.000
 0G2  CAF  CAG  CAH  122.33  3.000
 0G2  H14  CAF  CAE  120.72  3.000
 0G2  H14  CAF  CAG  120.30  3.000
 0G2  CAE  CAF  CAG  118.98  3.000
 0G2  CAD  CAE  CAB  107.07  3.000
 0G2  CAD  CAE  CAF  118.28  3.000
 0G2  CAB  CAE  CAF  134.64  3.000
 0G2  H15  CAB  CAA  126.27  3.000
 0G2  H15  CAB  CAE  126.97  3.000
 0G2  CAA  CAB  CAE  106.72  3.000
 0G2  NAC  CAD  CAE  107.50  3.000
 0G2  NAC  CAD  CAI  129.71  3.000
 0G2  CAE  CAD  CAI  122.78  3.000
 0G2  H16  NAC  CAA  125.49  3.000
 0G2  H16  NAC  CAD  124.64  3.000
 0G2  CAA  NAC  CAD  109.38  3.000
 0G2  CAJ  CAA  NAC  120.80  3.000
 0G2  NAC  CAA  CAB  109.31  3.000
 0G2  CAJ  CAA  CAB  129.87  3.000
 0G2  CAM  CAJ  NAK  104.15  3.000
 0G2  NAK  CAJ  CAA  123.39  3.000
 0G2  CAM  CAJ  CAA  132.45  3.000
 0G2  H17  NAK  NAL  119.00  3.000
 0G2  H17  NAK  CAJ  125.87  3.000
 0G2  NAL  NAK  CAJ  115.09  3.000
 0G2  CAN  NAL  NAK  103.82  3.000
 0G2  CAM  CAN  CAO  112.92  3.000
 0G2  CAM  CAN  NAL  111.51  3.000
 0G2  CAO  CAN  NAL  135.57  3.000
 0G2  H18  CAO  CAP  123.69  3.000
 0G2  H18  CAO  CAN  124.92  3.000
 0G2  CAP  CAO  CAN  111.37  3.000
 0G2  SAQ  CAM  CAN  111.88  3.000
 0G2  CAN  CAM  CAJ  105.43  3.000
 0G2  SAQ  CAM  CAJ  142.65  3.000
 0G2  CAP  SAQ  CAM   90.34  3.000
 0G2  CAR  CAP  SAQ  118.86  3.000
 0G2  SAQ  CAP  CAO  113.48  3.000
 0G2  CAR  CAP  CAO  127.66  3.000
 0G2  CAX  CAR  CAT  118.65  3.000
 0G2  CAX  CAR  CAP  119.95  3.000
 0G2  CAT  CAR  CAP  121.40  3.000
 0G2  H19  CAT  CAU  119.01  3.000
 0G2  H19  CAT  CAR  120.38  3.000
 0G2  CAU  CAT  CAR  120.60  3.000
 0G2  H20  CAU  CAV  120.22  3.000
 0G2  H20  CAU  CAT  119.48  3.000
 0G2  CAV  CAU  CAT  120.30  3.000
 0G2  H21  CAV  CAW  120.26  3.000
 0G2  H21  CAV  CAU  120.21  3.000
 0G2  CAW  CAV  CAU  119.53  3.000
 0G2  H22  CAW  CAX  119.50  3.000
 0G2  H22  CAW  CAV  120.21  3.000
 0G2  CAX  CAW  CAV  120.29  3.000
 0G2  H23  CAX  CAW  119.48  3.000
 0G2  H23  CAX  CAR  119.90  3.000
 0G2  CAW  CAX  CAR  120.62  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
 0G2  CONST_01  CAE  CAF  CAG  CAH     0.00   0.0  0
 0G2  CONST_02  CAE  CAD  CAI  CAH     0.00   0.0  0
 0G2  CONST_03  NAC  CAD  CAI  CAH   180.00   0.0  0
 0G2  CONST_04  CAB  CAE  CAD  CAI   180.00   0.0  0
 0G2  CONST_05  CAF  CAE  CAD  CAI     0.00   0.0  0
 0G2  CONST_06  CAA  NAC  CAD  CAI   180.00   0.0  0
 0G2  CONST_07  CAF  CAG  CAH  CAI     0.00   0.0  0
 0G2  CONST_08  CAB  CAE  CAF  CAG   180.00   0.0  0
 0G2  CONST_09  CAD  CAE  CAF  CAG     0.00   0.0  0
 0G2  CONST_10  CAD  CAI  CAH  CAG     0.00   0.0  0
 0G2  CONST_11  CAA  CAB  CAE  CAF   180.00   0.0  0
 0G2  CONST_12  NAC  CAD  CAE  CAF   180.00   0.0  0
 0G2  CONST_13  CAJ  CAA  CAB  CAE   180.00   0.0  0
 0G2  CONST_14  NAC  CAA  CAB  CAE     0.00   0.0  0
 0G2  CONST_15  CAA  NAC  CAD  CAE     0.00   0.0  0
 0G2  CONST_18  CAD  NAC  CAA  CAB     0.00   0.0  0
 0G2  CONST_19  NAC  CAD  CAE  CAB     0.00   0.0  0
 0G2  CONST_20  CAA  CAB  CAE  CAD     0.00   0.0  0
 0G2  CONST_21  CAJ  CAA  NAC  CAD   180.00   0.0  0
 0G2  CONST_24  SAQ  CAM  CAJ  CAA     0.00   0.0  0
 0G2  CONST_25  CAN  CAM  CAJ  CAA   180.00   0.0  0
 0G2  CONST_26  NAL  NAK  CAJ  CAA   180.00   0.0  0
 0G2  CONST_27  CAP  SAQ  CAM  CAJ   180.00   0.0  0
 0G2  CONST_28  CAO  CAN  CAM  CAJ   180.00   0.0  0
 0G2  CONST_29  NAL  CAN  CAM  CAJ     0.00   0.0  0
 0G2  CONST_30  CAN  NAL  NAK  CAJ     0.00   0.0  0
 0G2  CONST_31  CAO  CAN  NAL  NAK   180.00   0.0  0
 0G2  CONST_32  CAM  CAN  NAL  NAK     0.00   0.0  0
 0G2  CONST_33  SAQ  CAM  CAJ  NAK   180.00   0.0  0
 0G2  CONST_34  CAN  CAM  CAJ  NAK     0.00   0.0  0
 0G2  CONST_35  CAP  CAO  CAN  NAL   180.00   0.0  0
 0G2  CONST_36  SAQ  CAM  CAN  NAL   180.00   0.0  0
 0G2  CONST_37  CAM  CAJ  NAK  NAL     0.00   0.0  0
 0G2  CONST_38  CAR  CAP  CAO  CAN   180.00   0.0  0
 0G2  CONST_39  SAQ  CAP  CAO  CAN     0.00   0.0  0
 0G2  CONST_40  CAP  SAQ  CAM  CAN     0.00   0.0  0
 0G2  CONST_43  CAM  SAQ  CAP  CAO     0.00   0.0  0
 0G2  CONST_44  SAQ  CAM  CAN  CAO     0.00   0.0  0
 0G2  CONST_45  CAR  CAP  SAQ  CAM   180.00   0.0  0
 0G2  CONST_46  CAP  CAO  CAN  CAM     0.00   0.0  0
 0G2  CONST_49  CAU  CAT  CAR  CAP   180.00   0.0  0
 0G2  CONST_50  CAW  CAX  CAR  CAP   180.00   0.0  0
 0G2  CONST_51  CAV  CAU  CAT  CAR     0.00   0.0  0
 0G2  CONST_52  CAV  CAW  CAX  CAR     0.00   0.0  0
 0G2  CONST_53  CAW  CAV  CAU  CAT     0.00   0.0  0
 0G2  CONST_54  CAW  CAX  CAR  CAT     0.00   0.0  0
 0G2  CONST_55  CAX  CAW  CAV  CAU     0.00   0.0  0
 0G2  CONST_56  CAX  CAR  CAT  CAU     0.00   0.0  0
 0G2  CONST_57  CAF  CAG  CAH  CAS   180.00   0.0  0
 0G2  CONST_58  CAD  CAI  CAH  CAS   180.00   0.0  0
 0G2  CONST_59  H14  CAF  CAG  CAH   180.00   0.0  0
 0G2  CONST_60  H16  NAC  CAD  CAI     0.00   0.0  0
 0G2  CONST_61  H13  CAG  CAH  CAI   180.00   0.0  0
 0G2  CONST_62  H12  CAI  CAH  CAG   180.00   0.0  0
 0G2  CONST_63  H15  CAB  CAE  CAF     0.00   0.0  0
 0G2  CONST_64  H17  NAK  CAJ  CAA     0.00   0.0  0
 0G2  CONST_65  H18  CAO  CAN  NAL     0.00   0.0  0
 0G2  CONST_66  H19  CAT  CAR  CAP     0.00   0.0  0
 0G2  CONST_67  H23  CAX  CAR  CAP     0.00   0.0  0
 0G2  CONST_68  H20  CAU  CAT  CAR   180.00   0.0  0
 0G2  CONST_69  H22  CAW  CAX  CAR   180.00   0.0  0
 0G2  CONST_70  H21  CAV  CAU  CAT   180.00   0.0  0
 0G2  Var_01    CAG  CAH  CAS  CAY    64.42  30.0  2
 0G2  Var_02    CAH  CAS  CAY  CBB    58.44  30.0  2
 0G2  Var_03    H1   CBB  CAY  CAS  -178.24  30.0  3
 0G2  Var_04    H8   CBC  CAZ  CAS    53.28  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
 0G2  plan-1  CAP  0.020
 0G2  plan-1  CAR  0.020
 0G2  plan-1  CAT  0.020
 0G2  plan-1  CAU  0.020
 0G2  plan-1  CAV  0.020
 0G2  plan-1  CAW  0.020
 0G2  plan-1  CAX  0.020
 0G2  plan-1  H19  0.020
 0G2  plan-1  H20  0.020
 0G2  plan-1  H21  0.020
 0G2  plan-1  H22  0.020
 0G2  plan-1  H23  0.020
 0G2  plan-2  CAS  0.020
 0G2  plan-2  CAH  0.020
 0G2  plan-2  CAI  0.020
 0G2  plan-2  CAG  0.020
 0G2  plan-2  CAF  0.020
 0G2  plan-2  CAE  0.020
 0G2  plan-2  CAB  0.020
 0G2  plan-2  CAD  0.020
 0G2  plan-2  NAC  0.020
 0G2  plan-2  CAA  0.020
 0G2  plan-2  CAJ  0.020
 0G2  plan-2  H12  0.020
 0G2  plan-2  H13  0.020
 0G2  plan-2  H14  0.020
 0G2  plan-2  H15  0.020
 0G2  plan-2  H16  0.020
 0G2  plan-3  CAA  0.020
 0G2  plan-3  CAJ  0.020
 0G2  plan-3  NAK  0.020
 0G2  plan-3  NAL  0.020
 0G2  plan-3  CAN  0.020
 0G2  plan-3  CAO  0.020
 0G2  plan-3  CAM  0.020
 0G2  plan-3  SAQ  0.020
 0G2  plan-3  CAP  0.020
 0G2  plan-3  CAR  0.020
 0G2  plan-3  H17  0.020
 0G2  plan-3  H18  0.020

