# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 08:42:06 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)n2cc(nn2)c3ccc4ccccc4n3
#
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
 3TX  3TX  4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol  ligand  34  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3TX
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
 3TX  OAA  O  OH1   0  -0.624   7.0128   1.2322  -0.1109
 3TX  CAP  C  CR6   0   0.367   5.7406   0.8125  -0.0157
 3TX  CAD  C  CR16  0  -0.334   5.4073  -0.3964  -0.6266
 3TX  CAF  C  CR16  0  -0.264   4.1103  -0.8706  -0.5694
 3TX  CAE  C  CR16  0  -0.380   4.7592   1.5327   0.6616
 3TX  CAG  C  CR16  0  -0.277   3.4638   1.0486   0.7314
 3TX  CAS  C  CR6   0   0.332   3.1388  -0.1474   0.1109
 3TX  NAV  N  NR5   0  -0.383   1.8110  -0.6316   0.1662
 3TX  CAL  C  CR15  0  -0.057   0.6671   0.0629   0.0575
 3TX  NAN  N  N     0  -0.090   1.5660  -1.9264   0.3465
 3TX  NAM  N  N     0  -0.312   0.2939  -2.0881   0.3537
 3TX  CAR  C  CR5   0   0.123  -0.3128  -0.8919   0.1827
 3TX  CAQ  C  CR6   0   0.169  -1.7609  -0.7208   0.1365
 3TX  CAH  C  CR16  0  -0.290  -2.6200  -1.8353   0.3038
 3TX  NAO  N  N     0  -0.472  -2.1991   0.4970  -0.0657
 3TX  CAU  C  CR66  0   0.202  -3.5316   0.7125  -0.1208
 3TX  CAT  C  CR66  0   0.088  -4.4739  -0.3350   0.0338
 3TX  CAK  C  CR16  0  -0.195  -3.9675  -1.6354   0.2520
 3TX  CAJ  C  CR16  0  -0.305  -3.9995   2.0284  -0.3413
 3TX  CAC  C  CR16  0  -0.255  -5.3432   2.2815  -0.4029
 3TX  CAB  C  CR16  0  -0.255  -6.2803   1.2379  -0.2482
 3TX  CAI  C  CR16  0  -0.314  -5.8538  -0.0453  -0.0342
 3TX  H1   H  HOH1  0   0.479   7.1280   2.0735   0.3455
 3TX  H2   H  HCR6  0   0.277   6.1644  -0.9573  -1.1589
 3TX  H3   H  HCR6  0   0.281   3.8566  -1.8000  -1.0608
 3TX  H4   H  HCR6  0   0.285   5.0031   2.4696   1.1479
 3TX  H5   H  HCR6  0   0.289   2.7182   1.6060   1.2836
 3TX  H6   H  HCR5  0   0.320   0.6307   1.1245  -0.1137
 3TX  H7   H  HCR6  0   0.271  -2.2062  -2.8198   0.4710
 3TX  H8   H  HCR6  0   0.272  -4.6542  -2.4638   0.3766
 3TX  H9   H  HCR6  0   0.261  -3.2732   2.8224  -0.4589
 3TX  H10  H  HCR6  0   0.265  -5.6944   3.2908  -0.5734
 3TX  H11  H  HCR6  0   0.264  -7.3384   1.4570  -0.3002
 3TX  H12  H  HCR6  0   0.263  -6.5678  -0.8512   0.0831

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
 3TX  OAA  CAP  single    1.343  0.020  1.343
 3TX  CAP  CAE  aromatic  1.393  0.020  1.393
 3TX  CAP  CAD  aromatic  1.395  0.020  1.395
 3TX  CAE  CAG  aromatic  1.385  0.020  1.385
 3TX  CAD  CAF  aromatic  1.382  0.020  1.382
 3TX  CAG  CAS  aromatic  1.386  0.020  1.386
 3TX  CAF  CAS  aromatic  1.389  0.020  1.389
 3TX  CAS  NAV  single    1.414  0.020  1.414
 3TX  NAV  NAN  aromatic  1.330  0.020  1.330
 3TX  NAV  CAL  aromatic  1.343  0.020  1.343
 3TX  NAN  NAM  aromatic  1.282  0.020  1.282
 3TX  CAL  CAR  aromatic  1.374  0.020  1.374
 3TX  NAM  CAR  aromatic  1.352  0.020  1.352
 3TX  CAR  CAQ  single    1.459  0.020  1.459
 3TX  CAQ  CAH  aromatic  1.417  0.020  1.417
 3TX  CAQ  NAO  aromatic  1.310  0.020  1.310
 3TX  CAH  CAK  aromatic  1.363  0.020  1.363
 3TX  NAO  CAU  aromatic  1.351  0.020  1.351
 3TX  CAK  CAT  aromatic  1.412  0.020  1.412
 3TX  CAU  CAT  aromatic  1.417  0.020  1.417
 3TX  CAU  CAJ  aromatic  1.414  0.020  1.414
 3TX  CAT  CAI  aromatic  1.412  0.020  1.412
 3TX  CAJ  CAC  aromatic  1.369  0.020  1.369
 3TX  CAI  CAB  aromatic  1.369  0.020  1.369
 3TX  CAC  CAB  aromatic  1.411  0.020  1.411
 3TX  OAA  H1   single    0.850  0.020  0.980
 3TX  CAD  H2   single    0.930  0.020  1.080
 3TX  CAF  H3   single    0.930  0.020  1.080
 3TX  CAE  H4   single    0.930  0.020  1.080
 3TX  CAG  H5   single    0.930  0.020  1.080
 3TX  CAL  H6   single    0.930  0.020  1.080
 3TX  CAH  H7   single    0.930  0.020  1.080
 3TX  CAK  H8   single    0.930  0.020  1.080
 3TX  CAJ  H9   single    0.930  0.020  1.080
 3TX  CAC  H10  single    0.930  0.020  1.080
 3TX  CAB  H11  single    0.930  0.020  1.080
 3TX  CAI  H12  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
 3TX  H1   OAA  CAP  110.63  3.000
 3TX  CAE  CAP  CAD  119.51  3.000
 3TX  CAD  CAP  OAA  117.78  3.000
 3TX  CAE  CAP  OAA  122.70  3.000
 3TX  H2   CAD  CAF  119.93  3.000
 3TX  H2   CAD  CAP  119.83  3.000
 3TX  CAF  CAD  CAP  120.23  3.000
 3TX  H3   CAF  CAS  120.39  3.000
 3TX  H3   CAF  CAD  119.75  3.000
 3TX  CAS  CAF  CAD  119.86  3.000
 3TX  H4   CAE  CAG  119.36  3.000
 3TX  H4   CAE  CAP  120.45  3.000
 3TX  CAG  CAE  CAP  120.19  3.000
 3TX  H5   CAG  CAS  120.75  3.000
 3TX  H5   CAG  CAE  119.35  3.000
 3TX  CAS  CAG  CAE  119.90  3.000
 3TX  NAV  CAS  CAG  119.87  3.000
 3TX  NAV  CAS  CAF  119.83  3.000
 3TX  CAG  CAS  CAF  120.30  3.000
 3TX  NAN  NAV  CAL  110.95  3.000
 3TX  CAL  NAV  CAS  128.28  3.000
 3TX  NAN  NAV  CAS  120.76  3.000
 3TX  H6   CAL  CAR  132.53  3.000
 3TX  H6   CAL  NAV  123.52  3.000
 3TX  CAR  CAL  NAV  103.93  3.000
 3TX  NAM  NAN  NAV  107.83  3.000
 3TX  CAR  NAM  NAN  109.44  3.000
 3TX  CAQ  CAR  NAM  123.58  3.000
 3TX  CAQ  CAR  CAL  128.58  3.000
 3TX  NAM  CAR  CAL  107.84  3.000
 3TX  NAO  CAQ  CAH  123.13  3.000
 3TX  NAO  CAQ  CAR  116.49  3.000
 3TX  CAH  CAQ  CAR  120.38  3.000
 3TX  H7   CAH  CAK  121.19  3.000
 3TX  H7   CAH  CAQ  120.17  3.000
 3TX  CAK  CAH  CAQ  118.65  3.000
 3TX  CAU  NAO  CAQ  118.99  3.000
 3TX  CAJ  CAU  CAT  119.00  3.000
 3TX  CAJ  CAU  NAO  118.77  3.000
 3TX  CAT  CAU  NAO  122.24  3.000
 3TX  CAI  CAT  CAK  123.15  3.000
 3TX  CAI  CAT  CAU  119.54  3.000
 3TX  CAK  CAT  CAU  117.31  3.000
 3TX  H8   CAK  CAT  119.65  3.000
 3TX  H8   CAK  CAH  120.67  3.000
 3TX  CAT  CAK  CAH  119.69  3.000
 3TX  H9   CAJ  CAC  121.21  3.000
 3TX  H9   CAJ  CAU  118.53  3.000
 3TX  CAC  CAJ  CAU  120.26  3.000
 3TX  H10  CAC  CAB  119.44  3.000
 3TX  H10  CAC  CAJ  119.88  3.000
 3TX  CAB  CAC  CAJ  120.68  3.000
 3TX  H11  CAB  CAI  120.14  3.000
 3TX  H11  CAB  CAC  119.63  3.000
 3TX  CAI  CAB  CAC  120.23  3.000
 3TX  H12  CAI  CAB  120.60  3.000
 3TX  H12  CAI  CAT  119.11  3.000
 3TX  CAB  CAI  CAT  120.29  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
 3TX  CONST_01  CAS  CAG  CAE  CAP    0.00  0.0  0
 3TX  CONST_02  CAS  CAF  CAD  CAP    0.00  0.0  0
 3TX  CONST_03  CAG  CAE  CAP  CAD    0.00  0.0  0
 3TX  CONST_04  CAG  CAS  CAF  CAD    0.00  0.0  0
 3TX  CONST_05  NAV  CAS  CAF  CAD  180.00  0.0  0
 3TX  CONST_06  CAE  CAP  CAD  CAF    0.00  0.0  0
 3TX  CONST_07  CAE  CAG  CAS  CAF    0.00  0.0  0
 3TX  CONST_10  NAV  CAS  CAG  CAE  180.00  0.0  0
 3TX  CONST_13  NAM  NAN  NAV  CAS  180.00  0.0  0
 3TX  CONST_14  CAR  CAL  NAV  CAS  180.00  0.0  0
 3TX  CONST_15  CAR  NAM  NAN  NAV    0.00  0.0  0
 3TX  CONST_16  NAM  CAR  CAL  NAV    0.00  0.0  0
 3TX  CONST_17  CAQ  CAR  CAL  NAV  180.00  0.0  0
 3TX  CONST_18  NAM  NAN  NAV  CAL    0.00  0.0  0
 3TX  CONST_19  NAN  NAM  CAR  CAL    0.00  0.0  0
 3TX  CONST_20  CAH  CAQ  CAR  CAL  180.00  0.0  0
 3TX  CONST_21  NAO  CAQ  CAR  CAL    0.00  0.0  0
 3TX  CONST_22  CAR  CAL  NAV  NAN    0.00  0.0  0
 3TX  CONST_23  CAQ  CAR  NAM  NAN  180.00  0.0  0
 3TX  CONST_24  CAH  CAQ  CAR  NAM    0.00  0.0  0
 3TX  CONST_25  NAO  CAQ  CAR  NAM  180.00  0.0  0
 3TX  CONST_26  CAK  CAH  CAQ  CAR  180.00  0.0  0
 3TX  CONST_27  CAU  NAO  CAQ  CAR  180.00  0.0  0
 3TX  CONST_28  CAT  CAK  CAH  CAQ    0.00  0.0  0
 3TX  CONST_29  CAT  CAU  NAO  CAQ    0.00  0.0  0
 3TX  CONST_30  CAJ  CAU  NAO  CAQ  180.00  0.0  0
 3TX  CONST_31  CAU  NAO  CAQ  CAH    0.00  0.0  0
 3TX  CONST_32  CAU  CAT  CAK  CAH    0.00  0.0  0
 3TX  CONST_33  CAI  CAT  CAK  CAH  180.00  0.0  0
 3TX  CONST_34  CAK  CAH  CAQ  NAO    0.00  0.0  0
 3TX  CONST_35  CAK  CAT  CAU  NAO    0.00  0.0  0
 3TX  CONST_36  CAI  CAT  CAU  NAO  180.00  0.0  0
 3TX  CONST_37  CAC  CAJ  CAU  NAO  180.00  0.0  0
 3TX  CONST_38  CAB  CAI  CAT  CAU    0.00  0.0  0
 3TX  CONST_39  CAB  CAC  CAJ  CAU    0.00  0.0  0
 3TX  CONST_40  CAC  CAJ  CAU  CAT    0.00  0.0  0
 3TX  CONST_41  CAC  CAB  CAI  CAT    0.00  0.0  0
 3TX  CONST_42  CAJ  CAU  CAT  CAK  180.00  0.0  0
 3TX  CONST_43  CAB  CAI  CAT  CAK  180.00  0.0  0
 3TX  CONST_44  CAI  CAT  CAU  CAJ    0.00  0.0  0
 3TX  CONST_45  CAI  CAB  CAC  CAJ    0.00  0.0  0
 3TX  CONST_46  CAG  CAE  CAP  OAA  180.00  0.0  0
 3TX  CONST_47  CAF  CAD  CAP  OAA  180.00  0.0  0
 3TX  CONST_48  H5   CAG  CAE  CAP  180.00  0.0  0
 3TX  CONST_49  H3   CAF  CAD  CAP  180.00  0.0  0
 3TX  CONST_50  H4   CAE  CAP  CAD  180.00  0.0  0
 3TX  CONST_51  H2   CAD  CAP  CAE  180.00  0.0  0
 3TX  CONST_52  H6   CAL  NAV  CAS    0.00  0.0  0
 3TX  CONST_53  H7   CAH  CAQ  CAR    0.00  0.0  0
 3TX  CONST_54  H8   CAK  CAH  CAQ  180.00  0.0  0
 3TX  CONST_55  H9   CAJ  CAU  NAO    0.00  0.0  0
 3TX  CONST_56  H12  CAI  CAT  CAU  180.00  0.0  0
 3TX  CONST_57  H10  CAC  CAJ  CAU  180.00  0.0  0
 3TX  CONST_58  H11  CAB  CAI  CAT  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
 3TX  plan-1  CAS  0.020
 3TX  plan-1  NAV  0.020
 3TX  plan-1  CAL  0.020
 3TX  plan-1  NAN  0.020
 3TX  plan-1  NAM  0.020
 3TX  plan-1  CAR  0.020
 3TX  plan-1  CAQ  0.020
 3TX  plan-1  H6   0.020
 3TX  plan-2  OAA  0.020
 3TX  plan-2  CAP  0.020
 3TX  plan-2  CAD  0.020
 3TX  plan-2  CAF  0.020
 3TX  plan-2  CAE  0.020
 3TX  plan-2  CAG  0.020
 3TX  plan-2  CAS  0.020
 3TX  plan-2  NAV  0.020
 3TX  plan-2  H2   0.020
 3TX  plan-2  H3   0.020
 3TX  plan-2  H4   0.020
 3TX  plan-2  H5   0.020
 3TX  plan-3  CAR  0.020
 3TX  plan-3  CAQ  0.020
 3TX  plan-3  CAH  0.020
 3TX  plan-3  NAO  0.020
 3TX  plan-3  CAU  0.020
 3TX  plan-3  CAT  0.020
 3TX  plan-3  CAK  0.020
 3TX  plan-3  CAJ  0.020
 3TX  plan-3  CAC  0.020
 3TX  plan-3  CAB  0.020
 3TX  plan-3  CAI  0.020
 3TX  plan-3  H7   0.020
 3TX  plan-3  H8   0.020
 3TX  plan-3  H9   0.020
 3TX  plan-3  H10  0.020
 3TX  plan-3  H11  0.020
 3TX  plan-3  H12  0.020

