# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 23:04:03 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 4-(1H-1,2,4-triazol-1-yl)quinolin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2nccc(n3cncn3)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
 TQU  TQU  4-(1H-1,2,4-triazol-1-yl)quinolin-6-amine  ligand  25  16  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TQU
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
 TQU  CAO  C  CR66  0   0.089  -0.5802  -0.1734   0.0314
 TQU  CAH  C  CR16  0  -0.410  -0.7548   1.2201  -0.0533
 TQU  CAL  C  CR6   0   0.354  -2.0212   1.7733  -0.0972
 TQU  NAA  N  NH2   0  -0.860  -2.2171   3.1254  -0.1319
 TQU  CAD  C  CR16  0  -0.314  -3.1518   0.9097  -0.0544
 TQU  CAF  C  CR16  0  -0.277  -2.9990  -0.4404   0.0194
 TQU  CAN  C  CR66  0   0.147  -1.7137  -1.0316   0.0588
 TQU  NAJ  N  N     0  -0.418  -1.6299  -2.3778   0.0997
 TQU  CAB  C  CR16  0  -0.099  -0.4468  -2.9299   0.1136
 TQU  CAC  C  CR16  0  -0.363   0.7497  -2.1903   0.1021
 TQU  CAM  C  CR6   0   0.406   0.6790  -0.8261   0.0616
 TQU  NAP  N  NR5   0  -0.392   1.8777  -0.0832   0.0147
 TQU  CAG  C  CR15  0   0.104   2.8999  -0.2258  -0.8436
 TQU  NAI  N  N     0  -0.449   3.8553   0.6176  -0.5430
 TQU  CAE  C  CR15  0   0.007   3.3602   1.2667   0.5344
 TQU  NAK  N  N     0  -0.256   2.1678   0.8752   0.9073
 TQU  H1   H  HCR6  0   0.257   0.1055   1.8750  -0.0782
 TQU  H2   H  HNH2  0   0.388  -1.4433   3.6961  -0.4301
 TQU  H3   H  HNH2  0   0.389  -3.1058   3.4535  -0.4717
 TQU  H4   H  HCR6  0   0.272  -4.1455   1.3402  -0.0869
 TQU  H5   H  HCR6  0   0.267  -3.8624  -1.0926   0.0431
 TQU  H6   H  HCR6  0   0.269  -0.4015  -4.0124   0.1458
 TQU  H7   H  HCR6  0   0.293   1.7017  -2.7025   0.1403
 TQU  H8   H  HCR5  0   0.314   2.8896  -0.9333  -1.6589
 TQU  H9   H  HCR5  0   0.281   3.8932   2.0452   1.0584

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
 TQU  NAI  CAG  aromatic  1.309  0.020  1.309
 TQU  NAI  CAE  aromatic  1.352  0.020  1.352
 TQU  CAG  NAP  aromatic  1.342  0.020  1.342
 TQU  CAC  CAB  aromatic  1.407  0.020  1.407
 TQU  CAC  CAM  aromatic  1.367  0.020  1.367
 TQU  CAE  NAK  aromatic  1.309  0.020  1.309
 TQU  NAP  CAM  single    1.411  0.020  1.411
 TQU  NAP  NAK  aromatic  1.341  0.020  1.341
 TQU  CAB  NAJ  aromatic  1.306  0.020  1.306
 TQU  CAM  CAO  aromatic  1.419  0.020  1.419
 TQU  NAJ  CAN  aromatic  1.349  0.020  1.349
 TQU  CAO  CAN  aromatic  1.422  0.020  1.422
 TQU  CAO  CAH  aromatic  1.407  0.020  1.407
 TQU  CAN  CAF  aromatic  1.415  0.020  1.415
 TQU  CAH  CAL  aromatic  1.383  0.020  1.383
 TQU  CAF  CAD  aromatic  1.361  0.020  1.361
 TQU  CAL  CAD  aromatic  1.423  0.020  1.423
 TQU  CAL  NAA  single    1.367  0.020  1.367
 TQU  CAH  H1   single    0.930  0.020  1.080
 TQU  NAA  H2   single    0.890  0.020  1.040
 TQU  NAA  H3   single    0.890  0.020  1.040
 TQU  CAD  H4   single    0.930  0.020  1.080
 TQU  CAF  H5   single    0.930  0.020  1.080
 TQU  CAB  H6   single    0.930  0.020  1.080
 TQU  CAC  H7   single    0.930  0.020  1.080
 TQU  CAG  H8   single    0.930  0.020  1.080
 TQU  CAE  H9   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
 TQU  CAM  CAO  CAN  115.43  3.000
 TQU  CAN  CAO  CAH  120.00  3.000
 TQU  CAM  CAO  CAH  124.55  3.000
 TQU  H1   CAH  CAL  119.05  3.000
 TQU  H1   CAH  CAO  120.16  3.000
 TQU  CAL  CAH  CAO  120.79  3.000
 TQU  CAD  CAL  NAA  119.15  3.000
 TQU  NAA  CAL  CAH  121.87  3.000
 TQU  CAD  CAL  CAH  118.93  3.000
 TQU  H3   NAA  H2   113.21  3.000
 TQU  H3   NAA  CAL  117.24  3.000
 TQU  H2   NAA  CAL  117.27  3.000
 TQU  H4   CAD  CAF  119.93  3.000
 TQU  H4   CAD  CAL  119.11  3.000
 TQU  CAF  CAD  CAL  120.96  3.000
 TQU  H5   CAF  CAN  118.18  3.000
 TQU  H5   CAF  CAD  120.63  3.000
 TQU  CAN  CAF  CAD  121.20  3.000
 TQU  NAJ  CAN  CAF  118.29  3.000
 TQU  CAF  CAN  CAO  118.12  3.000
 TQU  NAJ  CAN  CAO  123.59  3.000
 TQU  CAB  NAJ  CAN  118.58  3.000
 TQU  H6   CAB  CAC  119.33  3.000
 TQU  H6   CAB  NAJ  117.42  3.000
 TQU  CAC  CAB  NAJ  123.25  3.000
 TQU  H7   CAC  CAM  121.28  3.000
 TQU  H7   CAC  CAB  119.95  3.000
 TQU  CAM  CAC  CAB  118.76  3.000
 TQU  NAP  CAM  CAC  118.85  3.000
 TQU  NAP  CAM  CAO  120.74  3.000
 TQU  CAC  CAM  CAO  120.39  3.000
 TQU  NAK  NAP  CAG  109.68  3.000
 TQU  NAK  NAP  CAM  122.53  3.000
 TQU  CAG  NAP  CAM  127.75  3.000
 TQU  H8   CAG  NAI  127.05  3.000
 TQU  H8   CAG  NAP  123.05  3.000
 TQU  NAI  CAG  NAP  109.90  3.000
 TQU  CAE  NAI  CAG  103.01  3.000
 TQU  H9   CAE  NAK  121.83  3.000
 TQU  H9   CAE  NAI  123.53  3.000
 TQU  NAK  CAE  NAI  114.64  3.000
 TQU  CAE  NAK  NAP  102.78  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
 TQU  CONST_01  CAB  CAC  CAM  CAO    0.00  0.0  0
 TQU  CONST_04  CAB  NAJ  CAN  CAO    0.00  0.0  0
 TQU  CONST_05  CAD  CAF  CAN  CAO    0.00  0.0  0
 TQU  CONST_06  CAD  CAL  CAH  CAO    0.00  0.0  0
 TQU  CONST_07  CAC  CAM  CAO  CAH  180.00  0.0  0
 TQU  CONST_08  NAP  CAM  CAO  CAH    0.00  0.0  0
 TQU  CONST_09  NAJ  CAN  CAO  CAH  180.00  0.0  0
 TQU  CONST_10  CAF  CAN  CAO  CAH    0.00  0.0  0
 TQU  CONST_11  CAF  CAD  CAL  CAH    0.00  0.0  0
 TQU  CONST_12  CAM  CAO  CAH  CAL  180.00  0.0  0
 TQU  CONST_13  CAN  CAO  CAH  CAL    0.00  0.0  0
 TQU  CONST_14  CAN  CAF  CAD  CAL    0.00  0.0  0
 TQU  CONST_15  NAJ  CAN  CAF  CAD  180.00  0.0  0
 TQU  CONST_16  CAB  NAJ  CAN  CAF  180.00  0.0  0
 TQU  CONST_17  CAM  CAO  CAN  CAF  180.00  0.0  0
 TQU  CONST_18  CAC  CAB  NAJ  CAN    0.00  0.0  0
 TQU  CONST_19  CAC  CAM  CAO  CAN    0.00  0.0  0
 TQU  CONST_20  NAP  CAM  CAO  CAN  180.00  0.0  0
 TQU  CONST_21  CAM  CAC  CAB  NAJ    0.00  0.0  0
 TQU  CONST_22  CAM  CAO  CAN  NAJ    0.00  0.0  0
 TQU  CONST_23  NAP  CAM  CAC  CAB  180.00  0.0  0
 TQU  CONST_26  NAI  CAG  NAP  CAM  180.00  0.0  0
 TQU  CONST_27  CAE  NAK  NAP  CAM  180.00  0.0  0
 TQU  CONST_28  CAE  NAI  CAG  NAP    0.00  0.0  0
 TQU  CONST_29  NAI  CAE  NAK  NAP    0.00  0.0  0
 TQU  CONST_30  NAK  CAE  NAI  CAG    0.00  0.0  0
 TQU  CONST_31  CAE  NAK  NAP  CAG    0.00  0.0  0
 TQU  CONST_32  NAK  NAP  CAG  NAI    0.00  0.0  0
 TQU  CONST_33  NAA  CAL  CAH  CAO  180.00  0.0  0
 TQU  CONST_34  CAF  CAD  CAL  NAA  180.00  0.0  0
 TQU  CONST_35  H7   CAC  CAM  CAO  180.00  0.0  0
 TQU  CONST_36  H5   CAF  CAN  CAO  180.00  0.0  0
 TQU  CONST_37  H4   CAD  CAL  CAH  180.00  0.0  0
 TQU  CONST_38  H1   CAH  CAL  CAD  180.00  0.0  0
 TQU  CONST_39  H6   CAB  NAJ  CAN  180.00  0.0  0
 TQU  CONST_40  H8   CAG  NAP  CAM    0.00  0.0  0
 TQU  CONST_41  H9   CAE  NAK  NAP  180.00  0.0  0

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
 TQU  plan-1  CAM  0.020
 TQU  plan-1  NAP  0.020
 TQU  plan-1  CAG  0.020
 TQU  plan-1  NAI  0.020
 TQU  plan-1  CAE  0.020
 TQU  plan-1  NAK  0.020
 TQU  plan-1  H8   0.020
 TQU  plan-1  H9   0.020
 TQU  plan-2  CAO  0.020
 TQU  plan-2  CAH  0.020
 TQU  plan-2  CAL  0.020
 TQU  plan-2  NAA  0.020
 TQU  plan-2  CAD  0.020
 TQU  plan-2  CAF  0.020
 TQU  plan-2  CAN  0.020
 TQU  plan-2  NAJ  0.020
 TQU  plan-2  CAB  0.020
 TQU  plan-2  CAC  0.020
 TQU  plan-2  CAM  0.020
 TQU  plan-2  NAP  0.020
 TQU  plan-2  H1   0.020
 TQU  plan-2  H4   0.020
 TQU  plan-2  H5   0.020
 TQU  plan-2  H6   0.020
 TQU  plan-2  H7   0.020
 TQU  plan-3  CAL  0.020
 TQU  plan-3  NAA  0.020
 TQU  plan-3  H2   0.020
 TQU  plan-3  H3   0.020

