# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 20:38:38 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 3-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(Cn2cc(nn2)c3cccc4C(=O)CC(=Nc34)N5CCOCC5)c1
#
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
 8WH  8WH  '3-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid'  ligand  52  32  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8WH
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
 8WH  OAX  O  OC    -1  -0.594   3.4851  -3.1919   1.5768
 8WH  CBB  C  C      0   0.417   3.2559  -2.5072   0.5618
 8WH  OBC  O  O      0  -0.583   2.8049  -2.9102  -0.5277
 8WH  CBA  C  CR6    0  -0.081   3.5682  -1.0184   0.6601
 8WH  CAZ  C  CR16   0  -0.322   3.2392  -0.1578  -0.3799
 8WH  CBF  C  CR16   0  -0.300   4.1982  -0.4922   1.7875
 8WH  CBE  C  CR16   0  -0.232   4.4956   0.8595   1.8648
 8WH  CBD  C  CR16   0  -0.313   4.1545   1.7099   0.8197
 8WH  CAY  C  CR6    0   0.130   3.5216   1.2032  -0.3080
 8WH  CAW  C  CH2    0  -0.403   3.1211   2.1169  -1.4368
 8WH  NAV  N  NR5    0  -0.242   1.6812   2.1256  -1.6128
 8WH  CAU  C  CR15   0  -0.095   0.7547   2.6655  -0.8044
 8WH  NAR  N  N      0  -0.107   1.1117   1.4209  -2.5748
 8WH  NAQ  N  N      0  -0.307  -0.1641   1.4910  -2.4201
 8WH  CAP  C  CR5    0   0.166  -0.4387   2.2500  -1.3341
 8WH  CAO  C  CR6    0  -0.035  -1.7987   2.5181  -0.8499
 8WH  CAM  C  CR66   0   0.224  -2.5443   1.4721  -0.2612
 8WH  NAK  N  N      0  -0.518  -1.9359   0.2545  -0.1534
 8WH  CAT  C  CR16   0  -0.280  -2.3458   3.7855  -0.9448
 8WH  CAS  C  CR16   0  -0.265  -3.6328   4.0627  -0.4807
 8WH  CAN  C  CR16   0  -0.285  -4.3760   3.0477   0.0808
 8WH  CAL  C  CR66   0  -0.072  -3.8455   1.7598   0.1937
 8WH  CAJ  C  CR6    0   0.421  -4.6250   0.6866   0.7986
 8WH  OAI  O  O      0  -0.414  -5.7520   0.8387   1.2304
 8WH  CAG  C  C      0  -0.743  -3.9765  -0.6769   0.8700
 8WH  CAH  C  CR6    0   0.543  -2.5604  -0.7512   0.3737
 8WH  NAE  N  NT     0  -0.482  -1.9168  -1.9225   0.4891
 8WH  CAF  C  CH2    0  -0.342  -2.4978  -3.1600   0.9767
 8WH  CAC  C  CH2    0  -0.174  -2.4513  -4.2075  -0.1257
 8WH  OAB  O  O2     0  -0.482  -1.1403  -4.3996  -0.6010
 8WH  CAA  C  CH2    0  -0.194  -0.5808  -3.1967  -1.0867
 8WH  CAD  C  CH2    0  -0.342  -0.5670  -2.1160  -0.0203
 8WH  H2   H  HCR6   0   0.239   2.7480  -0.5609  -1.2575
 8WH  H3   H  HCR6   0   0.245   4.4589  -1.1494   2.6065
 8WH  H4   H  HCR6   0   0.252   4.9883   1.2579   2.7425
 8WH  H5   H  HCR6   0   0.254   4.3799   2.7679   0.8850
 8WH  H6   H  HCH2   0   0.292   3.4542   3.1381  -1.2536
 8WH  H7   H  HCH2   0   0.296   3.5497   1.7940  -2.3851
 8WH  H8   H  HCR5   0   0.305   0.9981   3.2619   0.0584
 8WH  H9   H  HCR6   0   0.260  -1.7604   4.5778  -1.3954
 8WH  H10  H  HCR6   0   0.259  -4.0376   5.0617  -0.5670
 8WH  H11  H  HCR6   0   0.263  -5.3776   3.2418   0.4423
 8WH  H12  H  H      0   0.324  -4.0393  -1.0170   1.9072
 8WH  H13  H  H      0   0.325  -4.6060  -1.3628   0.2940
 8WH  H14  H  HCH2   0   0.260  -1.9214  -3.5006   1.8424
 8WH  H15  H  HCH2   0   0.285  -3.5248  -3.0284   1.3053
 8WH  H16  H  HCH2   0   0.246  -2.8063  -5.1644   0.2592
 8WH  H17  H  HCH2   0   0.208  -3.1211  -3.8987  -0.9412
 8WH  H18  H  HCH2   0   0.254   0.4422  -3.4097  -1.3930
 8WH  H19  H  HCH2   0   0.204  -1.1416  -2.8385  -1.9616
 8WH  H20  H  HCH2   0   0.285  -0.1901  -1.1819  -0.4269
 8WH  H21  H  HCH2   0   0.250   0.0809  -2.4169   0.8083

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
 8WH  OBC  CBB  deloc     1.246  0.020  1.246
 8WH  CBB  OAX  deloc     1.246  0.020  1.246
 8WH  CBB  CBA  single    1.524  0.020  1.524
 8WH  CBF  CBA  aromatic  1.395  0.020  1.395
 8WH  CBF  CBE  aromatic  1.386  0.020  1.386
 8WH  CBA  CAZ  aromatic  1.389  0.020  1.389
 8WH  CBE  CBD  aromatic  1.390  0.020  1.390
 8WH  CAZ  CAY  aromatic  1.392  0.020  1.392
 8WH  CBD  CAY  aromatic  1.389  0.020  1.389
 8WH  CAY  CAW  single    1.506  0.020  1.506
 8WH  CAS  CAT  aromatic  1.396  0.020  1.396
 8WH  CAS  CAN  aromatic  1.378  0.020  1.378
 8WH  CAT  CAO  aromatic  1.384  0.020  1.384
 8WH  CAU  NAV  aromatic  1.343  0.020  1.343
 8WH  CAU  CAP  aromatic  1.370  0.020  1.370
 8WH  CAW  NAV  single    1.451  0.020  1.451
 8WH  CAN  CAL  aromatic  1.397  0.020  1.397
 8WH  NAV  NAR  aromatic  1.322  0.020  1.322
 8WH  CAO  CAP  single    1.468  0.020  1.468
 8WH  CAO  CAM  aromatic  1.413  0.020  1.413
 8WH  CAP  NAQ  aromatic  1.353  0.020  1.353
 8WH  CAL  CAM  aromatic  1.408  0.020  1.408
 8WH  CAL  CAJ  single    1.458  0.020  1.458
 8WH  CAM  NAK  single    1.365  0.020  1.365
 8WH  NAR  NAQ  aromatic  1.287  0.020  1.287
 8WH  OAI  CAJ  double    1.216  0.020  1.216
 8WH  CAJ  CAG  single    1.512  0.020  1.512
 8WH  NAK  CAH  double    1.296  0.020  1.296
 8WH  CAG  CAH  single    1.502  0.020  1.502
 8WH  CAH  NAE  single    1.341  0.020  1.341
 8WH  NAE  CAF  single    1.451  0.020  1.451
 8WH  NAE  CAD  single    1.456  0.020  1.456
 8WH  CAF  CAC  single    1.521  0.020  1.521
 8WH  CAD  CAA  single    1.518  0.020  1.518
 8WH  CAC  OAB  single    1.408  0.020  1.408
 8WH  OAB  CAA  single    1.413  0.020  1.413
 8WH  CAZ  H2   single    0.930  0.020  1.080
 8WH  CBF  H3   single    0.930  0.020  1.080
 8WH  CBE  H4   single    0.930  0.020  1.080
 8WH  CBD  H5   single    0.930  0.020  1.080
 8WH  CAW  H6   single    0.970  0.020  1.090
 8WH  CAW  H7   single    0.970  0.020  1.090
 8WH  CAU  H8   single    0.930  0.020  1.080
 8WH  CAT  H9   single    0.930  0.020  1.080
 8WH  CAS  H10  single    0.930  0.020  1.080
 8WH  CAN  H11  single    0.930  0.020  1.080
 8WH  CAG  H12  single    0.970  0.020  1.090
 8WH  CAG  H13  single    0.970  0.020  1.090
 8WH  CAF  H14  single    0.970  0.020  1.090
 8WH  CAF  H15  single    0.970  0.020  1.090
 8WH  CAC  H16  single    0.970  0.020  1.090
 8WH  CAC  H17  single    0.970  0.020  1.090
 8WH  CAA  H18  single    0.970  0.020  1.090
 8WH  CAA  H19  single    0.970  0.020  1.090
 8WH  CAD  H20  single    0.970  0.020  1.090
 8WH  CAD  H21  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
 8WH  CBA  CBB  OBC  116.52  3.000
 8WH  CBA  CBB  OAX  116.53  3.000
 8WH  OBC  CBB  OAX  126.96  3.000
 8WH  CBF  CBA  CAZ  118.58  3.000
 8WH  CAZ  CBA  CBB  120.54  3.000
 8WH  CBF  CBA  CBB  120.88  3.000
 8WH  H2   CAZ  CAY  119.85  3.000
 8WH  H2   CAZ  CBA  118.89  3.000
 8WH  CAY  CAZ  CBA  121.26  3.000
 8WH  H3   CBF  CBE  119.89  3.000
 8WH  H3   CBF  CBA  119.45  3.000
 8WH  CBE  CBF  CBA  120.66  3.000
 8WH  H4   CBE  CBD  119.74  3.000
 8WH  H4   CBE  CBF  120.12  3.000
 8WH  CBD  CBE  CBF  120.13  3.000
 8WH  H5   CBD  CAY  119.99  3.000
 8WH  H5   CBD  CBE  120.07  3.000
 8WH  CAY  CBD  CBE  119.94  3.000
 8WH  CAW  CAY  CBD  120.55  3.000
 8WH  CAW  CAY  CAZ  120.03  3.000
 8WH  CBD  CAY  CAZ  119.42  3.000
 8WH  H7   CAW  H6   107.69  3.000
 8WH  H7   CAW  NAV  106.65  3.000
 8WH  H6   CAW  NAV  108.55  3.000
 8WH  H7   CAW  CAY  111.58  3.000
 8WH  H6   CAW  CAY  111.17  3.000
 8WH  NAV  CAW  CAY  111.00  3.000
 8WH  NAR  NAV  CAU  110.81  3.000
 8WH  NAR  NAV  CAW  120.85  3.000
 8WH  CAU  NAV  CAW  127.89  3.000
 8WH  H8   CAU  CAP  132.43  3.000
 8WH  H8   CAU  NAV  123.31  3.000
 8WH  CAP  CAU  NAV  104.25  3.000
 8WH  NAQ  NAR  NAV  108.09  3.000
 8WH  CAP  NAQ  NAR  109.16  3.000
 8WH  CAO  CAP  NAQ  123.72  3.000
 8WH  NAQ  CAP  CAU  107.67  3.000
 8WH  CAO  CAP  CAU  128.60  3.000
 8WH  CAT  CAO  CAM  119.87  3.000
 8WH  CAM  CAO  CAP  119.41  3.000
 8WH  CAT  CAO  CAP  120.72  3.000
 8WH  CAL  CAM  NAK  124.64  3.000
 8WH  NAK  CAM  CAO  117.25  3.000
 8WH  CAL  CAM  CAO  118.09  3.000
 8WH  CAH  NAK  CAM  120.63  3.000
 8WH  H9   CAT  CAS  119.43  3.000
 8WH  H9   CAT  CAO  119.00  3.000
 8WH  CAS  CAT  CAO  121.57  3.000
 8WH  H10  CAS  CAN  120.75  3.000
 8WH  H10  CAS  CAT  120.13  3.000
 8WH  CAN  CAS  CAT  119.12  3.000
 8WH  H11  CAN  CAL  119.31  3.000
 8WH  H11  CAN  CAS  120.21  3.000
 8WH  CAL  CAN  CAS  120.47  3.000
 8WH  CAJ  CAL  CAN  120.60  3.000
 8WH  CAJ  CAL  CAM  118.53  3.000
 8WH  CAN  CAL  CAM  120.87  3.000
 8WH  CAG  CAJ  OAI  119.57  3.000
 8WH  CAG  CAJ  CAL  117.02  3.000
 8WH  OAI  CAJ  CAL  123.41  3.000
 8WH  H13  CAG  H12  105.74  3.000
 8WH  H13  CAG  CAH  109.71  3.000
 8WH  H12  CAG  CAH  110.61  3.000
 8WH  H13  CAG  CAJ  107.08  3.000
 8WH  H12  CAG  CAJ  107.50  3.000
 8WH  CAH  CAG  CAJ  115.68  3.000
 8WH  NAE  CAH  CAG  117.84  3.000
 8WH  NAE  CAH  NAK  118.78  3.000
 8WH  CAG  CAH  NAK  123.38  3.000
 8WH  CAD  NAE  CAF  112.05  3.000
 8WH  CAD  NAE  CAH  122.06  3.000
 8WH  CAF  NAE  CAH  125.55  3.000
 8WH  H15  CAF  H14  107.24  3.000
 8WH  H15  CAF  CAC  109.35  3.000
 8WH  H14  CAF  CAC  110.05  3.000
 8WH  H15  CAF  NAE  112.13  3.000
 8WH  H14  CAF  NAE  108.68  3.000
 8WH  CAC  CAF  NAE  109.35  3.000
 8WH  H17  CAC  H16  108.05  3.000
 8WH  H17  CAC  OAB  110.81  3.000
 8WH  H16  CAC  OAB  107.61  3.000
 8WH  H17  CAC  CAF  108.99  3.000
 8WH  H16  CAC  CAF  109.78  3.000
 8WH  OAB  CAC  CAF  111.53  3.000
 8WH  CAA  OAB  CAC  111.64  3.000
 8WH  H19  CAA  H18  108.61  3.000
 8WH  H19  CAA  CAD  109.38  3.000
 8WH  H18  CAA  CAD  109.17  3.000
 8WH  H19  CAA  OAB  110.42  3.000
 8WH  H18  CAA  OAB  107.59  3.000
 8WH  CAD  CAA  OAB  111.60  3.000
 8WH  H21  CAD  H20  108.33  3.000
 8WH  H21  CAD  CAA  109.97  3.000
 8WH  H20  CAD  CAA  110.63  3.000
 8WH  H21  CAD  NAE  108.70  3.000
 8WH  H20  CAD  NAE  109.78  3.000
 8WH  CAA  CAD  NAE  109.39  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
 8WH  CONST_01  CBD  CBE  CBF  CBA     0.00   0.0  0
 8WH  CONST_02  CBD  CAY  CAZ  CBA     0.00   0.0  0
 8WH  CONST_03  CBE  CBF  CBA  CAZ     0.00   0.0  0
 8WH  CONST_04  CBE  CBD  CAY  CAZ     0.00   0.0  0
 8WH  CONST_05  CAY  CAZ  CBA  CBF     0.00   0.0  0
 8WH  CONST_06  CAY  CBD  CBE  CBF     0.00   0.0  0
 8WH  CONST_07  CAO  CAP  CAU  NAV   180.00   0.0  0
 8WH  CONST_08  NAQ  CAP  CAU  NAV     0.00   0.0  0
 8WH  CONST_09  CAP  NAQ  NAR  NAV     0.00   0.0  0
 8WH  CONST_10  NAQ  NAR  NAV  CAU     0.00   0.0  0
 8WH  CONST_13  NAR  NAQ  CAP  CAU     0.00   0.0  0
 8WH  CONST_14  CAP  CAU  NAV  NAR     0.00   0.0  0
 8WH  CONST_15  CAO  CAP  NAQ  NAR   180.00   0.0  0
 8WH  CONST_18  CAS  CAT  CAO  CAP   180.00   0.0  0
 8WH  CONST_19  CAL  CAM  CAO  CAP   180.00   0.0  0
 8WH  CONST_20  CAN  CAS  CAT  CAO     0.00   0.0  0
 8WH  CONST_21  CAN  CAL  CAM  CAO     0.00   0.0  0
 8WH  CONST_22  CAS  CAT  CAO  CAM     0.00   0.0  0
 8WH  CONST_23  CAS  CAN  CAL  CAM     0.00   0.0  0
 8WH  CONST_24  CAL  CAN  CAS  CAT     0.00   0.0  0
 8WH  CONST_25  CAL  CAM  CAO  CAT     0.00   0.0  0
 8WH  CONST_26  NAK  CAM  CAO  CAP     0.00   0.0  0
 8WH  CONST_27  CAG  CAH  NAK  CAM     0.00   0.0  0
 8WH  CONST_28  NAE  CAH  NAK  CAM   180.00   0.0  0
 8WH  CONST_29  CAF  NAE  CAH  NAK   180.00   0.0  0
 8WH  CONST_30  CAD  NAE  CAH  NAK     0.00   0.0  0
 8WH  CONST_31  CAF  NAE  CAH  CAG     0.00   0.0  0
 8WH  CONST_32  CAD  NAE  CAH  CAG   180.00   0.0  0
 8WH  CONST_33  CBE  CBF  CBA  CBB   180.00   0.0  0
 8WH  CONST_34  CAY  CAZ  CBA  CBB   180.00   0.0  0
 8WH  CONST_35  CAW  CAY  CAZ  CBA   180.00   0.0  0
 8WH  CONST_36  CAW  CAY  CBD  CBE   180.00   0.0  0
 8WH  CONST_37  CAP  CAU  NAV  CAW   180.00   0.0  0
 8WH  CONST_38  NAQ  NAR  NAV  CAW   180.00   0.0  0
 8WH  CONST_39  H4   CBE  CBF  CBA   180.00   0.0  0
 8WH  CONST_40  H3   CBF  CBA  CAZ   180.00   0.0  0
 8WH  CONST_41  H5   CBD  CAY  CAZ   180.00   0.0  0
 8WH  CONST_42  H2   CAZ  CBA  CBF   180.00   0.0  0
 8WH  CONST_43  H8   CAU  NAV  NAR   180.00   0.0  0
 8WH  CONST_44  H9   CAT  CAO  CAP     0.00   0.0  0
 8WH  CONST_45  H10  CAS  CAT  CAO   180.00   0.0  0
 8WH  CONST_46  H11  CAN  CAL  CAM   180.00   0.0  0
 8WH  Var_01    CAG  CAJ  CAL  CAM    -1.06  30.0  1
 8WH  Var_02    CAJ  CAG  CAH  NAK    -3.66  30.0  1
 8WH  Var_03    CAH  CAG  CAJ  CAL     3.31  30.0  1
 8WH  Var_04    CAC  CAF  NAE  CAH   118.04  30.0  1
 8WH  Var_05    CAA  CAD  NAE  CAH  -118.42  30.0  1
 8WH  Var_06    OAB  CAC  CAF  NAE    55.94  30.0  1
 8WH  Var_07    OAB  CAA  CAD  NAE   -55.51  30.0  1
 8WH  Var_08    CAD  CAA  OAB  CAC    57.71  30.0  1
 8WH  Var_09    NAV  CAW  CAY  CAZ    61.87  30.0  2
 8WH  Var_10    CAU  NAV  CAW  CAY    70.66  30.0  2
 8WH  Var_11    CBF  CBA  CBB  OAX     6.03  30.0  2

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
 8WH  plan-1  CAW  0.020
 8WH  plan-1  NAV  0.020
 8WH  plan-1  CAU  0.020
 8WH  plan-1  NAR  0.020
 8WH  plan-1  NAQ  0.020
 8WH  plan-1  CAP  0.020
 8WH  plan-1  CAO  0.020
 8WH  plan-1  H8   0.020
 8WH  plan-2  CBB  0.020
 8WH  plan-2  CBA  0.020
 8WH  plan-2  CAZ  0.020
 8WH  plan-2  CBF  0.020
 8WH  plan-2  CBE  0.020
 8WH  plan-2  CBD  0.020
 8WH  plan-2  CAY  0.020
 8WH  plan-2  CAW  0.020
 8WH  plan-2  H2   0.020
 8WH  plan-2  H3   0.020
 8WH  plan-2  H4   0.020
 8WH  plan-2  H5   0.020
 8WH  plan-3  CAP  0.020
 8WH  plan-3  CAO  0.020
 8WH  plan-3  CAM  0.020
 8WH  plan-3  NAK  0.020
 8WH  plan-3  CAT  0.020
 8WH  plan-3  CAS  0.020
 8WH  plan-3  CAN  0.020
 8WH  plan-3  CAL  0.020
 8WH  plan-3  CAJ  0.020
 8WH  plan-3  H9   0.020
 8WH  plan-3  H10  0.020
 8WH  plan-3  H11  0.020
 8WH  plan-4  CAL  0.020
 8WH  plan-4  CAJ  0.020
 8WH  plan-4  OAI  0.020
 8WH  plan-4  CAG  0.020
 8WH  plan-5  CAM  0.020
 8WH  plan-5  NAK  0.020
 8WH  plan-5  CAG  0.020
 8WH  plan-5  CAH  0.020
 8WH  plan-5  NAE  0.020
 8WH  plan-5  CAF  0.020
 8WH  plan-5  CAD  0.020
 8WH  plan-6  OAX  0.020
 8WH  plan-6  CBB  0.020
 8WH  plan-6  OBC  0.020
 8WH  plan-6  CBA  0.020

