# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 23:05:42 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 3-(3-tert-butyl[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-4-methylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1c2ccn3c(c2)nnc3C(C)(C)C)C(=O)NC4CC4
#
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
 CQ0  CQ0  3-(3-tert-butyl[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-4-methylbenzamide  ligand  50  26  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CQ0
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
 CQ0  CAA   C  CR16  0  -0.276   2.5469   2.8615  -0.4321
 CQ0  CAB   C  CR6   0   0.073   1.2078   2.5008  -0.3137
 CQ0  CAC   C  CR6   0   0.081   0.8928   1.1339  -0.2824
 CQ0  CAD   C  CR16  0  -0.309   1.9084   0.1875  -0.3568
 CQ0  CAE   C  CR6   0  -0.031   3.2446   0.5584  -0.4595
 CQ0  CAF   C  CR16  0  -0.291   3.5544   1.9142  -0.5089
 CQ0  CAG   C  CR6   0   0.118  -0.5044   0.6642  -0.1597
 CQ0  CAH   C  CR16  0  -0.427  -0.8703  -0.1784   0.8460
 CQ0  CAI   C  CR56  0   0.494  -2.2081  -0.6274   0.9212
 CQ0  NAJ   N  N     0  -0.577  -3.1235  -0.2132  -0.0221
 CQ0  CAK   C  CR16  0   0.039  -2.7609   0.6231  -1.0471
 CQ0  CAL   C  CR16  0  -0.401  -1.4865   1.0604  -1.1235
 CQ0  NAM   N  N     0  -0.357  -2.7964  -1.4196   1.7861
 CQ0  NAN   N  N     0  -0.317  -4.0841  -1.5241   1.4127
 CQ0  CAO   C  CR5   0   0.482  -4.3037  -0.8146   0.3392
 CQ0  CAP   C  CT    0  -0.226  -5.6268  -0.6794  -0.3626
 CQ0  CAQ   C  CH3   0  -0.751   0.1591   3.5687  -0.2060
 CQ0  CAR   C  C     0   0.540   4.2683  -0.5288  -0.5417
 CQ0  NAS   N  NH1   0  -0.663   5.5275  -0.1937  -0.2104
 CQ0  CAT   C  CH1   0  -0.078   6.6023  -1.1284  -0.2789
 CQ0  CAU   C  CH2   0  -0.518   7.6806  -1.0177   0.7481
 CQ0  CAV   C  CH2   0  -0.482   6.7317  -2.1766   0.7807
 CQ0  OAW   O  O     0  -0.484   3.9608  -1.6624  -0.8833
 CQ0  CAX   C  CH3   0  -0.642  -5.5227  -1.1874  -1.8073
 CQ0  CAY   C  CH3   0  -0.629  -6.6613  -1.5291   0.3786
 CQ0  CAZ   C  CH3   0  -0.640  -6.0895   0.7845  -0.3395
 CQ0  HAA   H  HCR6  0   0.260   2.8089   3.9121  -0.4626
 CQ0  HAD   H  HCR6  0   0.258   1.6498  -0.8638  -0.3396
 CQ0  HAF   H  HCR6  0   0.258   4.5745   2.2581  -0.6249
 CQ0  HAH   H  HCR6  0   0.285  -0.1722  -0.5086   1.6032
 CQ0  HAK   H  HCR6  0   0.308  -3.5141   0.8923  -1.7683
 CQ0  HAL   H  HCR6  0   0.289  -1.2147   1.7037  -1.9480
 CQ0  HAQ   H  HCH3  0   0.258  -0.3033   3.7728  -1.1738
 CQ0  HAQA  H  HCH3  0   0.252  -0.6397   3.2913   0.4815
 CQ0  HAQB  H  HCH3  0   0.261   0.5951   4.5027   0.1454
 CQ0  HNAS  H  HNH1  0   0.409   5.7384   0.7446   0.0859
 CQ0  HAT   H  HCH1  0   0.270   6.9021  -1.4073  -1.2840
 CQ0  HAU   H  HCH2  0   0.261   8.7000  -1.1852   0.4275
 CQ0  HAUA  H  HCH2  0   0.260   7.5692  -0.2555   1.5092
 CQ0  HAV   H  HCH2  0   0.255   5.9850  -2.1936   1.5637
 CQ0  HAVA  H  HCH2  0   0.256   7.0926  -3.1514   0.4801
 CQ0  HAX   H  HCH3  0   0.241  -5.2008  -2.2292  -1.8359
 CQ0  HAXA  H  HCH3  0   0.243  -6.5003  -1.1259  -2.2875
 CQ0  HAXB  H  HCH3  0   0.232  -4.8304  -0.6069  -2.4172
 CQ0  HAY   H  HCH3  0   0.234  -6.8029  -1.1911   1.4051
 CQ0  HAYA  H  HCH3  0   0.233  -7.6196  -1.4552  -0.1368
 CQ0  HAYB  H  HCH3  0   0.234  -6.3751  -2.5803   0.4053
 CQ0  HAZ   H  HCH3  0   0.233  -5.4344   1.4515  -0.9003
 CQ0  HAZA  H  HCH3  0   0.243  -7.0820   0.8631  -0.7854
 CQ0  HAZB  H  HCH3  0   0.241  -6.1522   1.1581   0.6836

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
 CQ0  CAF  CAA   aromatic  1.385  0.020  1.385
 CQ0  CAA  CAB   aromatic  1.392  0.020  1.392
 CQ0  CAA  HAA   single    0.930  0.020  1.080
 CQ0  CAC  CAB   aromatic  1.403  0.020  1.403
 CQ0  CAB  CAQ   single    1.501  0.020  1.501
 CQ0  CAD  CAC   aromatic  1.390  0.020  1.390
 CQ0  CAC  CAG   single    1.479  0.020  1.479
 CQ0  CAE  CAD   aromatic  1.391  0.020  1.391
 CQ0  CAD  HAD   single    0.930  0.020  1.080
 CQ0  CAR  CAE   single    1.496  0.020  1.496
 CQ0  CAE  CAF   aromatic  1.392  0.020  1.392
 CQ0  CAF  HAF   single    0.930  0.020  1.080
 CQ0  CAH  CAG   aromatic  1.362  0.020  1.362
 CQ0  CAG  CAL   aromatic  1.432  0.020  1.432
 CQ0  CAH  CAI   aromatic  1.413  0.020  1.413
 CQ0  CAH  HAH   single    0.930  0.020  1.080
 CQ0  NAM  CAI   aromatic  1.312  0.020  1.312
 CQ0  CAI  NAJ   aromatic  1.378  0.020  1.378
 CQ0  CAO  NAJ   aromatic  1.373  0.020  1.373
 CQ0  NAJ  CAK   aromatic  1.372  0.020  1.372
 CQ0  CAL  CAK   aromatic  1.350  0.020  1.350
 CQ0  CAK  HAK   single    0.930  0.020  1.080
 CQ0  CAL  HAL   single    0.930  0.020  1.080
 CQ0  NAM  NAN   aromatic  1.345  0.020  1.345
 CQ0  NAN  CAO   aromatic  1.305  0.020  1.305
 CQ0  CAO  CAP   single    1.504  0.020  1.504
 CQ0  CAZ  CAP   single    1.535  0.020  1.535
 CQ0  CAX  CAP   single    1.535  0.020  1.535
 CQ0  CAP  CAY   single    1.530  0.020  1.530
 CQ0  CAQ  HAQ   single    0.970  0.020  1.090
 CQ0  CAQ  HAQA  single    0.970  0.020  1.090
 CQ0  CAQ  HAQB  single    0.970  0.020  1.090
 CQ0  OAW  CAR   double    1.223  0.020  1.223
 CQ0  NAS  CAR   single    1.344  0.020  1.344
 CQ0  CAT  NAS   single    1.426  0.020  1.426
 CQ0  NAS  HNAS  single    0.860  0.020  1.020
 CQ0  CAU  CAT   single    1.493  0.020  1.493
 CQ0  CAV  CAT   single    1.496  0.020  1.496
 CQ0  CAT  HAT   single    0.970  0.020  1.090
 CQ0  CAU  CAV   single    1.498  0.020  1.498
 CQ0  CAU  HAU   single    0.970  0.020  1.090
 CQ0  CAU  HAUA  single    0.970  0.020  1.090
 CQ0  CAV  HAV   single    0.970  0.020  1.090
 CQ0  CAV  HAVA  single    0.970  0.020  1.090
 CQ0  CAX  HAX   single    0.970  0.020  1.090
 CQ0  CAX  HAXA  single    0.970  0.020  1.090
 CQ0  CAX  HAXB  single    0.970  0.020  1.090
 CQ0  CAY  HAY   single    0.970  0.020  1.090
 CQ0  CAY  HAYA  single    0.970  0.020  1.090
 CQ0  CAY  HAYB  single    0.970  0.020  1.090
 CQ0  CAZ  HAZ   single    0.970  0.020  1.090
 CQ0  CAZ  HAZA  single    0.970  0.020  1.090
 CQ0  CAZ  HAZB  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
 CQ0  HAA   CAA  CAF   119.07  3.000
 CQ0  HAA   CAA  CAB   119.11  3.000
 CQ0  CAF   CAA  CAB   121.82  3.000
 CQ0  CAQ   CAB  CAC   122.33  3.000
 CQ0  CAQ   CAB  CAA   119.60  3.000
 CQ0  CAC   CAB  CAA   118.06  3.000
 CQ0  CAG   CAC  CAD   118.57  3.000
 CQ0  CAG   CAC  CAB   121.56  3.000
 CQ0  CAD   CAC  CAB   119.87  3.000
 CQ0  HAD   CAD  CAE   119.32  3.000
 CQ0  HAD   CAD  CAC   119.06  3.000
 CQ0  CAE   CAD  CAC   121.62  3.000
 CQ0  CAR   CAE  CAF   123.64  3.000
 CQ0  CAF   CAE  CAD   118.45  3.000
 CQ0  CAR   CAE  CAD   117.90  3.000
 CQ0  HAF   CAF  CAE   121.53  3.000
 CQ0  HAF   CAF  CAA   118.30  3.000
 CQ0  CAE   CAF  CAA   120.16  3.000
 CQ0  CAL   CAG  CAH   118.94  3.000
 CQ0  CAL   CAG  CAC   120.28  3.000
 CQ0  CAH   CAG  CAC   120.76  3.000
 CQ0  HAH   CAH  CAI   118.48  3.000
 CQ0  HAH   CAH  CAG   122.16  3.000
 CQ0  CAI   CAH  CAG   119.35  3.000
 CQ0  NAM   CAI  NAJ   109.56  3.000
 CQ0  NAJ   CAI  CAH   119.80  3.000
 CQ0  NAM   CAI  CAH   130.64  3.000
 CQ0  CAO   NAJ  CAK   133.70  3.000
 CQ0  CAK   NAJ  CAI   121.27  3.000
 CQ0  CAO   NAJ  CAI   105.03  3.000
 CQ0  HAK   CAK  CAL   122.79  3.000
 CQ0  HAK   CAK  NAJ   117.90  3.000
 CQ0  CAL   CAK  NAJ   119.31  3.000
 CQ0  HAL   CAL  CAK   118.28  3.000
 CQ0  HAL   CAL  CAG   120.38  3.000
 CQ0  CAK   CAL  CAG   121.32  3.000
 CQ0  NAN   NAM  CAI   107.05  3.000
 CQ0  CAO   NAN  NAM   110.32  3.000
 CQ0  CAP   CAO  NAN   125.50  3.000
 CQ0  CAP   CAO  NAJ   126.45  3.000
 CQ0  NAN   CAO  NAJ   108.05  3.000
 CQ0  CAZ   CAP  CAY   108.57  3.000
 CQ0  CAY   CAP  CAX   108.54  3.000
 CQ0  CAZ   CAP  CAX   110.50  3.000
 CQ0  CAY   CAP  CAO   108.59  3.000
 CQ0  CAX   CAP  CAO   110.48  3.000
 CQ0  CAZ   CAP  CAO   110.11  3.000
 CQ0  HAQB  CAQ  HAQA  107.95  3.000
 CQ0  HAQB  CAQ  HAQ   107.18  3.000
 CQ0  HAQA  CAQ  HAQ   107.23  3.000
 CQ0  HAQB  CAQ  CAB   110.72  3.000
 CQ0  HAQA  CAQ  CAB   112.11  3.000
 CQ0  HAQ   CAQ  CAB   111.43  3.000
 CQ0  OAW   CAR  NAS   122.36  3.000
 CQ0  NAS   CAR  CAE   116.51  3.000
 CQ0  OAW   CAR  CAE   121.13  3.000
 CQ0  HNAS  NAS  CAT   117.86  3.000
 CQ0  HNAS  NAS  CAR   120.09  3.000
 CQ0  CAT   NAS  CAR   122.05  3.000
 CQ0  HAT   CAT  CAV   116.87  3.000
 CQ0  HAT   CAT  CAU   117.16  3.000
 CQ0  CAV   CAT  CAU    60.15  3.000
 CQ0  HAT   CAT  NAS   114.91  3.000
 CQ0  CAV   CAT  NAS   119.37  3.000
 CQ0  CAU   CAT  NAS   117.56  3.000
 CQ0  HAUA  CAU  HAU   114.47  3.000
 CQ0  HAUA  CAU  CAV   117.65  3.000
 CQ0  HAU   CAU  CAV   118.92  3.000
 CQ0  HAUA  CAU  CAT   117.47  3.000
 CQ0  HAU   CAU  CAT   117.72  3.000
 CQ0  CAV   CAU  CAT    60.01  3.000
 CQ0  HAVA  CAV  HAV   114.64  3.000
 CQ0  HAVA  CAV  CAU   118.65  3.000
 CQ0  HAV   CAV  CAU   117.71  3.000
 CQ0  HAVA  CAV  CAT   117.60  3.000
 CQ0  HAV   CAV  CAT   117.64  3.000
 CQ0  CAU   CAV  CAT    59.83  3.000
 CQ0  HAXB  CAX  HAXA  107.03  3.000
 CQ0  HAXB  CAX  HAX   107.85  3.000
 CQ0  HAXA  CAX  HAX   107.86  3.000
 CQ0  HAXB  CAX  CAP   113.17  3.000
 CQ0  HAXA  CAX  CAP   109.57  3.000
 CQ0  HAX   CAX  CAP   111.15  3.000
 CQ0  HAYB  CAY  HAYA  107.92  3.000
 CQ0  HAYB  CAY  HAY   108.07  3.000
 CQ0  HAYA  CAY  HAY   108.05  3.000
 CQ0  HAYB  CAY  CAP   111.72  3.000
 CQ0  HAYA  CAY  CAP   109.11  3.000
 CQ0  HAY   CAY  CAP   111.83  3.000
 CQ0  HAZB  CAZ  HAZA  107.84  3.000
 CQ0  HAZB  CAZ  HAZ   107.91  3.000
 CQ0  HAZA  CAZ  HAZ   107.00  3.000
 CQ0  HAZB  CAZ  CAP   110.97  3.000
 CQ0  HAZA  CAZ  CAP   109.67  3.000
 CQ0  HAZ   CAZ  CAP   113.23  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
 CQ0  CONST_01  CAD   CAE  CAF  CAA     0.00   0.0  0
 CQ0  CONST_02  CAD   CAC  CAB  CAA     0.00   0.0  0
 CQ0  CONST_03  CAG   CAC  CAB  CAA   180.00   0.0  0
 CQ0  CONST_04  CAE   CAF  CAA  CAB     0.00   0.0  0
 CQ0  CONST_05  CAE   CAD  CAC  CAB     0.00   0.0  0
 CQ0  CONST_08  CAF   CAA  CAB  CAC     0.00   0.0  0
 CQ0  CONST_09  CAF   CAE  CAD  CAC     0.00   0.0  0
 CQ0  CONST_10  CAI   CAH  CAG  CAC   180.00   0.0  0
 CQ0  CONST_11  CAK   CAL  CAG  CAC   180.00   0.0  0
 CQ0  CONST_14  CAG   CAC  CAD  CAE   180.00   0.0  0
 CQ0  CONST_15  NAM   CAI  CAH  CAG   180.00   0.0  0
 CQ0  CONST_16  NAJ   CAI  CAH  CAG     0.00   0.0  0
 CQ0  CONST_17  NAJ   CAK  CAL  CAG     0.00   0.0  0
 CQ0  CONST_18  CAK   CAL  CAG  CAH     0.00   0.0  0
 CQ0  CONST_19  NAN   NAM  CAI  CAH   180.00   0.0  0
 CQ0  CONST_20  CAO   NAJ  CAI  CAH   180.00   0.0  0
 CQ0  CONST_21  CAK   NAJ  CAI  CAH     0.00   0.0  0
 CQ0  CONST_22  CAL   CAG  CAH  CAI     0.00   0.0  0
 CQ0  CONST_23  CAO   NAN  NAM  CAI     0.00   0.0  0
 CQ0  CONST_24  NAN   CAO  NAJ  CAI     0.00   0.0  0
 CQ0  CONST_25  CAL   CAK  NAJ  CAI     0.00   0.0  0
 CQ0  CONST_26  NAN   NAM  CAI  NAJ     0.00   0.0  0
 CQ0  CONST_27  NAM   NAN  CAO  NAJ     0.00   0.0  0
 CQ0  CONST_28  NAM   CAI  NAJ  CAK   180.00   0.0  0
 CQ0  CONST_29  NAN   CAO  NAJ  CAK   180.00   0.0  0
 CQ0  CONST_30  CAO   NAJ  CAK  CAL   180.00   0.0  0
 CQ0  CONST_31  CAO   NAJ  CAI  NAM     0.00   0.0  0
 CQ0  CONST_32  CAR   CAE  CAF  CAA   180.00   0.0  0
 CQ0  CONST_33  CAR   CAE  CAD  CAC   180.00   0.0  0
 CQ0  CONST_34  CAQ   CAB  CAC  CAD   180.00   0.0  0
 CQ0  CONST_35  CAQ   CAB  CAA  CAF   180.00   0.0  0
 CQ0  CONST_36  CAQ   CAB  CAC  CAG     0.00   0.0  0
 CQ0  CONST_37  CAP   CAO  NAJ  CAI   180.00   0.0  0
 CQ0  CONST_38  CAP   CAO  NAJ  CAK     0.00   0.0  0
 CQ0  CONST_39  CAP   CAO  NAN  NAM   180.00   0.0  0
 CQ0  CONST_40  HAF   CAF  CAA  CAB   180.00   0.0  0
 CQ0  CONST_41  HAD   CAD  CAC  CAB   180.00   0.0  0
 CQ0  CONST_42  HAA   CAA  CAB  CAC   180.00   0.0  0
 CQ0  CONST_43  HAH   CAH  CAG  CAC     0.00   0.0  0
 CQ0  CONST_44  HAL   CAL  CAG  CAC     0.00   0.0  0
 CQ0  CONST_45  HAK   CAK  CAL  CAG   180.00   0.0  0
 CQ0  CONST_46  CAT   NAS  CAR  CAE   180.00   0.0  0
 CQ0  CONST_47  OAW   CAR  NAS  CAT     0.00   0.0  0
 CQ0  CONST_48  HNAS  NAS  CAR  CAE     0.00   0.0  0
 CQ0  Var_01    CAV   CAU  CAT  NAS   109.77  30.0  1
 CQ0  Var_02    HAV   CAV  CAU  CAT  -107.50  30.0  1
 CQ0  Var_03    OAW   CAR  CAE  CAD    20.19  30.0  2
 CQ0  Var_04    CAZ   CAP  CAO  NAJ   -61.63  30.0  2
 CQ0  Var_05    CAU   CAT  NAS  CAR  -145.43  30.0  1
 CQ0  Var_06    HAQ   CAQ  CAB  CAA    97.32  30.0  2
 CQ0  Var_07    HAZ   CAZ  CAP  CAO    64.67  30.0  3
 CQ0  Var_08    HAX   CAX  CAP  CAO    58.27  30.0  3
 CQ0  Var_09    HAY   CAY  CAP  CAO    61.80  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 CQ0  chir_01  CAT  NAS  CAU  CAV  both

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
 CQ0  plan-1  CAA   0.020
 CQ0  plan-1  CAB   0.020
 CQ0  plan-1  CAC   0.020
 CQ0  plan-1  CAD   0.020
 CQ0  plan-1  CAE   0.020
 CQ0  plan-1  CAF   0.020
 CQ0  plan-1  CAG   0.020
 CQ0  plan-1  CAQ   0.020
 CQ0  plan-1  CAR   0.020
 CQ0  plan-1  HAA   0.020
 CQ0  plan-1  HAD   0.020
 CQ0  plan-1  HAF   0.020
 CQ0  plan-2  CAC   0.020
 CQ0  plan-2  CAG   0.020
 CQ0  plan-2  CAH   0.020
 CQ0  plan-2  CAI   0.020
 CQ0  plan-2  NAJ   0.020
 CQ0  plan-2  CAK   0.020
 CQ0  plan-2  CAL   0.020
 CQ0  plan-2  NAM   0.020
 CQ0  plan-2  NAN   0.020
 CQ0  plan-2  CAO   0.020
 CQ0  plan-2  CAP   0.020
 CQ0  plan-2  HAH   0.020
 CQ0  plan-2  HAK   0.020
 CQ0  plan-2  HAL   0.020
 CQ0  plan-3  CAE   0.020
 CQ0  plan-3  CAR   0.020
 CQ0  plan-3  NAS   0.020
 CQ0  plan-3  CAT   0.020
 CQ0  plan-3  OAW   0.020
 CQ0  plan-3  HNAS  0.020

