# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 21:50:06 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 1,5-dimethyl-[1,2,4]triazolo[4,3-a]quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc2nnc(C)n2c3ccccc13
#
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
 5SN  5SN  1,5-dimethyl-[1,2,4]triazolo[4,3-a]quinoline  ligand  26  15  .  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_5SN
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
 5SN  CAA  C  CH3   0  -0.727   2.2838   2.6861   0.0204
 5SN  CAJ  C  CR6   0   0.233   1.1378   1.7260   0.0089
 5SN  CAM  C  CR66  0  -0.009   1.3871   0.2960  -0.0110
 5SN  CAE  C  CR16  0  -0.320   2.6936  -0.2102  -0.0211
 5SN  CAC  C  CR16  0  -0.215   2.9437  -1.5647  -0.0383
 5SN  CAD  C  CR16  0  -0.235   1.8780  -2.4582  -0.0462
 5SN  CAF  C  CR16  0  -0.276   0.5773  -1.9969  -0.0370
 5SN  CAN  C  CR66  0   0.374   0.3198  -0.6270  -0.0194
 5SN  NAO  N  N     0  -0.661  -0.9750  -0.1086  -0.0102
 5SN  CAK  C  CR5   0   0.416  -2.2278  -0.6711  -0.0134
 5SN  CAB  C  CH3   0  -0.753  -2.5760  -2.1108  -0.0219
 5SN  NAH  N  N     0  -0.324  -3.1160   0.2829  -0.0029
 5SN  NAI  N  N     0  -0.349  -2.4945   1.4789   0.0081
 5SN  CAL  C  CR56  0   0.470  -1.2111   1.2425   0.0047
 5SN  CAG  C  CR16  0  -0.415  -0.1370   2.1663   0.0168
 5SN  H1   H  HCH3  0   0.250   2.9137   2.5720  -0.8631
 5SN  H2   H  HCH3  0   0.250   1.9277   3.7134   0.0415
 5SN  H3   H  HCH3  0   0.245   2.9231   2.5401   0.8923
 5SN  H4   H  HCR6  0   0.248   3.5285   0.4758  -0.0150
 5SN  H5   H  HCR6  0   0.246   3.9620  -1.9273  -0.0459
 5SN  H6   H  HCR6  0   0.250   2.0584  -3.5239  -0.0604
 5SN  H7   H  HCR6  0   0.272  -0.2214  -2.7188  -0.0449
 5SN  H8   H  HCH3  0   0.252  -2.1975  -2.6345   0.8563
 5SN  H9   H  HCH3  0   0.278  -3.6599  -2.1944  -0.0135
 5SN  H10  H  HCH3  0   0.254  -2.2108  -2.6242  -0.9117
 5SN  H11  H  HCR6  0   0.247  -0.3799   3.2197   0.0377

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
 5SN  NAH  NAI  aromatic  1.348  0.020  1.348
 5SN  NAH  CAK  aromatic  1.304  0.020  1.304
 5SN  NAI  CAL  aromatic  1.305  0.020  1.305
 5SN  CAK  CAB  single    1.481  0.020  1.481
 5SN  CAK  NAO  aromatic  1.373  0.020  1.373
 5SN  CAL  CAG  aromatic  1.417  0.020  1.417
 5SN  CAL  NAO  aromatic  1.372  0.020  1.372
 5SN  CAG  CAJ  aromatic  1.349  0.020  1.349
 5SN  NAO  CAN  aromatic  1.395  0.020  1.395
 5SN  CAJ  CAA  single    1.495  0.020  1.495
 5SN  CAJ  CAM  aromatic  1.452  0.020  1.452
 5SN  CAN  CAM  aromatic  1.411  0.020  1.411
 5SN  CAN  CAF  aromatic  1.394  0.020  1.394
 5SN  CAM  CAE  aromatic  1.401  0.020  1.401
 5SN  CAF  CAD  aromatic  1.380  0.020  1.380
 5SN  CAE  CAC  aromatic  1.377  0.020  1.377
 5SN  CAD  CAC  aromatic  1.391  0.020  1.391
 5SN  CAA  H1   single    0.970  0.020  1.090
 5SN  CAA  H2   single    0.970  0.020  1.090
 5SN  CAA  H3   single    0.970  0.020  1.090
 5SN  CAE  H4   single    0.930  0.020  1.080
 5SN  CAC  H5   single    0.930  0.020  1.080
 5SN  CAD  H6   single    0.930  0.020  1.080
 5SN  CAF  H7   single    0.930  0.020  1.080
 5SN  CAB  H8   single    0.970  0.020  1.090
 5SN  CAB  H9   single    0.970  0.020  1.090
 5SN  CAB  H10  single    0.970  0.020  1.090
 5SN  CAG  H11  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
 5SN  H3   CAA  H2   107.62  3.000
 5SN  H3   CAA  H1   107.15  3.000
 5SN  H2   CAA  H1   107.67  3.000
 5SN  H3   CAA  CAJ  111.68  3.000
 5SN  H2   CAA  CAJ  110.84  3.000
 5SN  H1   CAA  CAJ  111.67  3.000
 5SN  CAG  CAJ  CAM  118.94  3.000
 5SN  CAM  CAJ  CAA  120.07  3.000
 5SN  CAG  CAJ  CAA  120.99  3.000
 5SN  CAN  CAM  CAE  117.97  3.000
 5SN  CAE  CAM  CAJ  121.07  3.000
 5SN  CAN  CAM  CAJ  120.96  3.000
 5SN  H4   CAE  CAC  118.94  3.000
 5SN  H4   CAE  CAM  119.41  3.000
 5SN  CAC  CAE  CAM  121.64  3.000
 5SN  H5   CAC  CAD  120.41  3.000
 5SN  H5   CAC  CAE  120.07  3.000
 5SN  CAD  CAC  CAE  119.51  3.000
 5SN  H6   CAD  CAF  119.13  3.000
 5SN  H6   CAD  CAC  120.37  3.000
 5SN  CAF  CAD  CAC  120.49  3.000
 5SN  H7   CAF  CAN  121.47  3.000
 5SN  H7   CAF  CAD  118.36  3.000
 5SN  CAN  CAF  CAD  120.17  3.000
 5SN  NAO  CAN  CAF  122.47  3.000
 5SN  CAF  CAN  CAM  120.21  3.000
 5SN  NAO  CAN  CAM  117.32  3.000
 5SN  CAL  NAO  CAK  104.27  3.000
 5SN  CAL  NAO  CAN  121.73  3.000
 5SN  CAK  NAO  CAN  134.00  3.000
 5SN  NAH  CAK  CAB  123.45  3.000
 5SN  CAB  CAK  NAO  127.78  3.000
 5SN  NAH  CAK  NAO  108.77  3.000
 5SN  H10  CAB  H9   107.70  3.000
 5SN  H10  CAB  H8   108.36  3.000
 5SN  H9   CAB  H8   107.64  3.000
 5SN  H10  CAB  CAK  112.56  3.000
 5SN  H9   CAB  CAK  108.00  3.000
 5SN  H8   CAB  CAK  112.38  3.000
 5SN  NAI  NAH  CAK  109.59  3.000
 5SN  CAL  NAI  NAH  107.02  3.000
 5SN  CAG  CAL  NAI  128.86  3.000
 5SN  CAG  CAL  NAO  120.79  3.000
 5SN  NAI  CAL  NAO  110.35  3.000
 5SN  H11  CAG  CAL  117.72  3.000
 5SN  H11  CAG  CAJ  122.04  3.000
 5SN  CAL  CAG  CAJ  120.24  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
 5SN  CONST_01  NAI  CAL  CAG  CAJ  180.00   0.0  0
 5SN  CONST_02  NAO  CAL  CAG  CAJ    0.00   0.0  0
 5SN  CONST_03  NAO  CAN  CAM  CAJ    0.00   0.0  0
 5SN  CONST_04  CAF  CAN  CAM  CAJ  180.00   0.0  0
 5SN  CONST_05  CAC  CAE  CAM  CAJ  180.00   0.0  0
 5SN  CONST_06  CAL  CAG  CAJ  CAM    0.00   0.0  0
 5SN  CONST_07  CAK  NAO  CAN  CAM  180.00   0.0  0
 5SN  CONST_08  CAL  NAO  CAN  CAM    0.00   0.0  0
 5SN  CONST_09  CAD  CAF  CAN  CAM    0.00   0.0  0
 5SN  CONST_10  CAD  CAC  CAE  CAM    0.00   0.0  0
 5SN  CONST_11  CAG  CAJ  CAM  CAE  180.00   0.0  0
 5SN  CONST_12  NAO  CAN  CAM  CAE  180.00   0.0  0
 5SN  CONST_13  CAF  CAN  CAM  CAE    0.00   0.0  0
 5SN  CONST_14  CAF  CAD  CAC  CAE    0.00   0.0  0
 5SN  CONST_15  CAN  CAM  CAE  CAC    0.00   0.0  0
 5SN  CONST_16  CAN  CAF  CAD  CAC    0.00   0.0  0
 5SN  CONST_17  NAO  CAN  CAF  CAD  180.00   0.0  0
 5SN  CONST_18  CAK  NAO  CAN  CAF    0.00   0.0  0
 5SN  CONST_19  CAL  NAO  CAN  CAF  180.00   0.0  0
 5SN  CONST_20  NAH  CAK  NAO  CAN  180.00   0.0  0
 5SN  CONST_21  NAI  CAL  NAO  CAN  180.00   0.0  0
 5SN  CONST_22  CAG  CAL  NAO  CAN    0.00   0.0  0
 5SN  CONST_23  CAG  CAJ  CAM  CAN    0.00   0.0  0
 5SN  CONST_24  NAI  NAH  CAK  NAO    0.00   0.0  0
 5SN  CONST_25  NAH  NAI  CAL  NAO    0.00   0.0  0
 5SN  CONST_26  CAL  NAI  NAH  CAK    0.00   0.0  0
 5SN  CONST_27  NAI  CAL  NAO  CAK    0.00   0.0  0
 5SN  CONST_28  CAG  CAL  NAO  CAK  180.00   0.0  0
 5SN  CONST_29  CAG  CAL  NAI  NAH  180.00   0.0  0
 5SN  CONST_30  CAL  NAO  CAK  NAH    0.00   0.0  0
 5SN  CONST_31  CAL  CAG  CAJ  CAA  180.00   0.0  0
 5SN  CONST_32  CAN  CAM  CAJ  CAA  180.00   0.0  0
 5SN  CONST_33  CAE  CAM  CAJ  CAA    0.00   0.0  0
 5SN  CONST_34  CAB  CAK  NAO  CAN    0.00   0.0  0
 5SN  CONST_35  NAI  NAH  CAK  CAB  180.00   0.0  0
 5SN  CONST_36  CAL  NAO  CAK  CAB  180.00   0.0  0
 5SN  CONST_37  H4   CAE  CAM  CAJ    0.00   0.0  0
 5SN  CONST_38  H11  CAG  CAJ  CAM  180.00   0.0  0
 5SN  CONST_39  H7   CAF  CAN  CAM  180.00   0.0  0
 5SN  CONST_40  H5   CAC  CAE  CAM  180.00   0.0  0
 5SN  CONST_41  H6   CAD  CAC  CAE  180.00   0.0  0
 5SN  Var_01    H1   CAA  CAJ  CAM   60.32  30.0  2
 5SN  Var_02    H8   CAB  CAK  NAO   60.94  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
 5SN  plan-1  CAA  0.020
 5SN  plan-1  CAJ  0.020
 5SN  plan-1  CAM  0.020
 5SN  plan-1  CAE  0.020
 5SN  plan-1  CAC  0.020
 5SN  plan-1  CAD  0.020
 5SN  plan-1  CAF  0.020
 5SN  plan-1  CAN  0.020
 5SN  plan-1  NAO  0.020
 5SN  plan-1  CAK  0.020
 5SN  plan-1  CAB  0.020
 5SN  plan-1  NAH  0.020
 5SN  plan-1  NAI  0.020
 5SN  plan-1  CAL  0.020
 5SN  plan-1  CAG  0.020
 5SN  plan-1  H4   0.020
 5SN  plan-1  H5   0.020
 5SN  plan-1  H6   0.020
 5SN  plan-1  H7   0.020
 5SN  plan-1  H11  0.020

