# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 01:51:53 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 1-ethyl-8-methoxy-5-methyl[1,2,4]triazolo[4,3-a]quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1nnc2cc(C)c3ccc(OC)cc3n12
#
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
 4YT  4YT  1-ethyl-8-methoxy-5-methyl[1,2,4]triazolo[4,3-a]quinoline  ligand  33  18  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4YT
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
 4YT  CAA  C  CH3   0  -0.665  -0.8235  -3.3180  -1.0858
 4YT  CAH  C  CH2   0  -0.565  -1.2877  -2.8656   0.2992
 4YT  CAN  C  CR5   0   0.420  -1.8864  -1.5034   0.3034
 4YT  NAI  N  N     0  -0.324  -3.1735  -1.3080   0.3573
 4YT  NAJ  N  N     0  -0.357  -3.4384   0.0103   0.2667
 4YT  CAO  C  CR56  0   0.464  -2.2920   0.6272   0.1557
 4YT  CAF  C  CR16  0  -0.451  -2.0385   2.0172   0.0078
 4YT  NAR  N  N     0  -0.670  -1.2619  -0.2823   0.1795
 4YT  CAQ  C  CR66  0   0.397   0.0722   0.1235   0.1037
 4YT  CAG  C  CR16  0  -0.407   1.1256  -0.7740   0.1994
 4YT  CAL  C  CR6   0   0.405   2.4403  -0.3316   0.1065
 4YT  OAK  O  O2    0  -0.465   3.3823  -1.2783   0.2073
 4YT  CAB  C  CH3   0  -0.441   4.7442  -0.8958   0.1329
 4YT  CAD  C  CR16  0  -0.367   2.7062   1.0273  -0.0799
 4YT  CAE  C  CR16  0  -0.323   1.6524   1.9116  -0.1564
 4YT  CAP  C  CR66  0  -0.038   0.3176   1.5046  -0.0635
 4YT  CAM  C  CR6   0   0.234  -0.7697   2.4608  -0.1148
 4YT  CAC  C  CH3   0  -0.755  -0.4768   3.9170  -0.2886
 4YT  H1   H  HCH3  0   0.240  -1.6529  -3.2955  -1.7918
 4YT  H2   H  HCH3  0   0.232  -0.0280  -2.6917  -1.4887
 4YT  H3   H  HCH3  0   0.247  -0.4476  -4.3393  -1.0381
 4YT  H4   H  HCH2  0   0.283  -2.0782  -3.5338   0.6420
 4YT  H5   H  HCH2  0   0.265  -0.4873  -2.9556   1.0348
 4YT  H6   H  HCR6  0   0.275  -2.8863   2.6881  -0.0127
 4YT  H7   H  HCR6  0   0.289   0.9642  -1.8272   0.3604
 4YT  H8   H  HCH3  0   0.235   4.9869  -0.4463  -0.8328
 4YT  H9   H  HCH3  0   0.234   5.0139  -0.1975   0.9284
 4YT  H10  H  HCH3  0   0.265   5.3247  -1.8064   0.2535
 4YT  H11  H  HCR6  0   0.290   3.7161   1.4037  -0.1608
 4YT  H12  H  HCR6  0   0.274   1.8765   2.9607  -0.2921
 4YT  H13  H  HCH3  0   0.265  -1.3968   4.4979  -0.2931
 4YT  H14  H  HCH3  0   0.255   0.1564   4.2971   0.5150
 4YT  H15  H  HCH3  0   0.256   0.0445   4.1093  -1.2282

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
 4YT  NAJ  NAI  aromatic  1.348  0.020  1.348
 4YT  NAJ  CAO  aromatic  1.307  0.020  1.307
 4YT  NAI  CAN  aromatic  1.303  0.020  1.303
 4YT  CAA  CAH  single    1.529  0.020  1.529
 4YT  CAO  CAF  aromatic  1.421  0.020  1.421
 4YT  CAO  NAR  aromatic  1.374  0.020  1.374
 4YT  CAF  CAM  aromatic  1.350  0.020  1.350
 4YT  CAN  NAR  aromatic  1.377  0.020  1.377
 4YT  CAN  CAH  single    1.488  0.020  1.488
 4YT  NAR  CAQ  aromatic  1.397  0.020  1.397
 4YT  CAM  CAC  single    1.495  0.020  1.495
 4YT  CAM  CAP  aromatic  1.449  0.020  1.449
 4YT  CAQ  CAP  aromatic  1.413  0.020  1.413
 4YT  CAQ  CAG  aromatic  1.387  0.020  1.387
 4YT  CAP  CAE  aromatic  1.399  0.020  1.399
 4YT  CAG  CAL  aromatic  1.390  0.020  1.390
 4YT  CAE  CAD  aromatic  1.378  0.020  1.378
 4YT  CAL  CAD  aromatic  1.397  0.020  1.397
 4YT  CAL  OAK  single    1.339  0.020  1.339
 4YT  CAB  OAK  single    1.417  0.020  1.417
 4YT  CAA  H1   single    0.970  0.020  1.090
 4YT  CAA  H2   single    0.970  0.020  1.090
 4YT  CAA  H3   single    0.970  0.020  1.090
 4YT  CAH  H4   single    0.970  0.020  1.090
 4YT  CAH  H5   single    0.970  0.020  1.090
 4YT  CAF  H6   single    0.930  0.020  1.080
 4YT  CAG  H7   single    0.930  0.020  1.080
 4YT  CAB  H8   single    0.970  0.020  1.090
 4YT  CAB  H9   single    0.970  0.020  1.090
 4YT  CAB  H10  single    0.970  0.020  1.090
 4YT  CAD  H11  single    0.930  0.020  1.080
 4YT  CAE  H12  single    0.930  0.020  1.080
 4YT  CAC  H13  single    0.970  0.020  1.090
 4YT  CAC  H14  single    0.970  0.020  1.090
 4YT  CAC  H15  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
 4YT  H3   CAA  H2   107.64  3.000
 4YT  H3   CAA  H1   108.08  3.000
 4YT  H2   CAA  H1   107.72  3.000
 4YT  H3   CAA  CAH  110.03  3.000
 4YT  H2   CAA  CAH  112.74  3.000
 4YT  H1   CAA  CAH  110.47  3.000
 4YT  H5   CAH  H4   105.63  3.000
 4YT  H5   CAH  CAN  111.65  3.000
 4YT  H4   CAH  CAN  105.57  3.000
 4YT  H5   CAH  CAA  111.32  3.000
 4YT  H4   CAH  CAA  108.87  3.000
 4YT  CAN  CAH  CAA  113.29  3.000
 4YT  NAR  CAN  NAI  108.59  3.000
 4YT  NAR  CAN  CAH  128.98  3.000
 4YT  NAI  CAN  CAH  122.33  3.000
 4YT  NAJ  NAI  CAN  109.76  3.000
 4YT  CAO  NAJ  NAI  107.16  3.000
 4YT  NAR  CAO  CAF  121.04  3.000
 4YT  NAR  CAO  NAJ  110.10  3.000
 4YT  CAF  CAO  NAJ  128.86  3.000
 4YT  H6   CAF  CAM  122.10  3.000
 4YT  H6   CAF  CAO  117.97  3.000
 4YT  CAM  CAF  CAO  119.92  3.000
 4YT  CAQ  NAR  CAO  121.52  3.000
 4YT  CAQ  NAR  CAN  134.09  3.000
 4YT  CAO  NAR  CAN  104.39  3.000
 4YT  CAP  CAQ  CAG  120.59  3.000
 4YT  CAG  CAQ  NAR  122.26  3.000
 4YT  CAP  CAQ  NAR  117.16  3.000
 4YT  H7   CAG  CAL  117.56  3.000
 4YT  H7   CAG  CAQ  121.93  3.000
 4YT  CAL  CAG  CAQ  120.50  3.000
 4YT  CAD  CAL  OAK  124.31  3.000
 4YT  OAK  CAL  CAG  115.79  3.000
 4YT  CAD  CAL  CAG  119.90  3.000
 4YT  CAB  OAK  CAL  118.77  3.000
 4YT  H10  CAB  H9   108.84  3.000
 4YT  H10  CAB  H8   108.92  3.000
 4YT  H9   CAB  H8   109.02  3.000
 4YT  H10  CAB  OAK  106.35  3.000
 4YT  H9   CAB  OAK  111.82  3.000
 4YT  H8   CAB  OAK  111.78  3.000
 4YT  H11  CAD  CAE  119.15  3.000
 4YT  H11  CAD  CAL  121.77  3.000
 4YT  CAE  CAD  CAL  119.08  3.000
 4YT  H12  CAE  CAP  119.24  3.000
 4YT  H12  CAE  CAD  118.11  3.000
 4YT  CAP  CAE  CAD  122.65  3.000
 4YT  CAM  CAP  CAE  121.45  3.000
 4YT  CAE  CAP  CAQ  117.27  3.000
 4YT  CAM  CAP  CAQ  121.27  3.000
 4YT  CAC  CAM  CAP  119.99  3.000
 4YT  CAP  CAM  CAF  119.03  3.000
 4YT  CAC  CAM  CAF  120.98  3.000
 4YT  H15  CAC  H14  107.18  3.000
 4YT  H15  CAC  H13  107.83  3.000
 4YT  H14  CAC  H13  107.92  3.000
 4YT  H15  CAC  CAM  111.42  3.000
 4YT  H14  CAC  CAM  111.54  3.000
 4YT  H13  CAC  CAM  110.78  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
 4YT  CONST_01  CAO  NAJ  NAI  CAN    0.00   0.0  0
 4YT  CONST_02  NAJ  CAO  NAR  CAN    0.00   0.0  0
 4YT  CONST_03  CAF  CAO  NAR  CAN  180.00   0.0  0
 4YT  CONST_04  CAP  CAQ  NAR  CAN  180.00   0.0  0
 4YT  CONST_05  CAG  CAQ  NAR  CAN    0.00   0.0  0
 4YT  CONST_06  CAF  CAO  NAJ  NAI  180.00   0.0  0
 4YT  CONST_07  NAR  CAO  NAJ  NAI    0.00   0.0  0
 4YT  CONST_08  CAO  NAR  CAN  NAI    0.00   0.0  0
 4YT  CONST_09  CAQ  NAR  CAN  NAI  180.00   0.0  0
 4YT  CONST_10  NAR  CAN  NAI  NAJ    0.00   0.0  0
 4YT  CONST_11  CAM  CAF  CAO  NAJ  180.00   0.0  0
 4YT  CONST_12  CAQ  NAR  CAO  NAJ  180.00   0.0  0
 4YT  CONST_13  CAP  CAM  CAF  CAO    0.00   0.0  0
 4YT  CONST_14  CAP  CAQ  NAR  CAO    0.00   0.0  0
 4YT  CONST_15  CAG  CAQ  NAR  CAO  180.00   0.0  0
 4YT  CONST_16  CAQ  NAR  CAO  CAF    0.00   0.0  0
 4YT  CONST_17  CAQ  CAP  CAM  CAF    0.00   0.0  0
 4YT  CONST_18  CAE  CAP  CAM  CAF  180.00   0.0  0
 4YT  CONST_19  CAM  CAF  CAO  NAR    0.00   0.0  0
 4YT  CONST_20  CAM  CAP  CAQ  NAR    0.00   0.0  0
 4YT  CONST_21  CAE  CAP  CAQ  NAR  180.00   0.0  0
 4YT  CONST_22  CAL  CAG  CAQ  NAR  180.00   0.0  0
 4YT  CONST_23  CAD  CAE  CAP  CAQ    0.00   0.0  0
 4YT  CONST_24  CAD  CAL  CAG  CAQ    0.00   0.0  0
 4YT  CONST_25  CAM  CAP  CAQ  CAG  180.00   0.0  0
 4YT  CONST_26  CAE  CAP  CAQ  CAG    0.00   0.0  0
 4YT  CONST_27  CAE  CAD  CAL  CAG    0.00   0.0  0
 4YT  CONST_28  CAP  CAQ  CAG  CAL    0.00   0.0  0
 4YT  CONST_29  CAP  CAE  CAD  CAL    0.00   0.0  0
 4YT  CONST_30  CAM  CAP  CAE  CAD  180.00   0.0  0
 4YT  CONST_31  NAJ  NAI  CAN  CAH  180.00   0.0  0
 4YT  CONST_32  CAO  NAR  CAN  CAH  180.00   0.0  0
 4YT  CONST_33  CAQ  NAR  CAN  CAH    0.00   0.0  0
 4YT  CONST_34  CAC  CAM  CAF  CAO  180.00   0.0  0
 4YT  CONST_35  CAC  CAM  CAP  CAQ  180.00   0.0  0
 4YT  CONST_36  OAK  CAL  CAG  CAQ  180.00   0.0  0
 4YT  CONST_37  CAE  CAD  CAL  OAK  180.00   0.0  0
 4YT  CONST_38  CAC  CAM  CAP  CAE    0.00   0.0  0
 4YT  CONST_39  H6   CAF  CAO  NAJ    0.00   0.0  0
 4YT  CONST_40  H7   CAG  CAQ  NAR    0.00   0.0  0
 4YT  CONST_41  H12  CAE  CAP  CAQ  180.00   0.0  0
 4YT  CONST_42  H11  CAD  CAL  CAG  180.00   0.0  0
 4YT  Var_01    NAI  CAN  CAH  CAA  102.67  30.0  3
 4YT  Var_02    CAD  CAL  OAK  CAB    0.51  30.0  1
 4YT  Var_03    H13  CAC  CAM  CAF    0.20  30.0  2
 4YT  Var_04    H1   CAA  CAH  CAN  -57.55  30.0  3
 4YT  Var_05    H8   CAB  OAK  CAL  -62.18  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
 4YT  plan-1  CAH  0.020
 4YT  plan-1  CAN  0.020
 4YT  plan-1  NAI  0.020
 4YT  plan-1  NAJ  0.020
 4YT  plan-1  CAO  0.020
 4YT  plan-1  CAF  0.020
 4YT  plan-1  NAR  0.020
 4YT  plan-1  CAQ  0.020
 4YT  plan-1  CAG  0.020
 4YT  plan-1  CAL  0.020
 4YT  plan-1  OAK  0.020
 4YT  plan-1  CAD  0.020
 4YT  plan-1  CAE  0.020
 4YT  plan-1  CAP  0.020
 4YT  plan-1  CAM  0.020
 4YT  plan-1  CAC  0.020
 4YT  plan-1  H6   0.020
 4YT  plan-1  H7   0.020
 4YT  plan-1  H11  0.020
 4YT  plan-1  H12  0.020

