# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 20:02:02 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl}quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2
#
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
 6XE  6XE  6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl}quinoline  ligand  40  27  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6XE
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
 6XE  C1    C  CR66  0   0.091  -2.4826   1.5951   0.3907
 6XE  C2    C  CR66  0   0.195  -3.5156   1.3122  -0.5360
 6XE  N3    N  N     0  -0.429  -4.0628   2.2671  -1.3252
 6XE  C4    C  CR16  0  -0.081  -3.6094   3.4881  -1.2209
 6XE  C5    C  CR16  0  -0.328  -2.5821   3.8757  -0.3347
 6XE  C6    C  CR16  0  -0.184  -2.0201   2.9267   0.4709
 6XE  C7    C  CR6   0   0.124  -2.4266  -0.7264   1.0679
 6XE  C8    C  CR16  0  -0.275  -3.4550  -1.0044   0.1370
 6XE  C9    C  CR16  0  -0.280  -3.9893  -0.0160  -0.6410
 6XE  C10   C  CR16  0  -0.369  -1.9544   0.5529   1.1836
 6XE  C11   C  CR6   0   0.210   1.8768  -1.1650  -0.1581
 6XE  C12   C  CR16  0  -0.083   2.3701  -2.3309  -0.8646
 6XE  N13   N  N     0  -0.381   1.7492  -3.4627  -0.8805
 6XE  N14   N  N     0  -0.214   0.7727  -1.2189   0.5206
 6XE  C15   C  CR6   0   0.536   3.9312   2.5316  -0.1943
 6XE  C16   C  CR16  0  -0.394   4.1627   1.6336  -1.2171
 6XE  C17   C  CR16  0  -0.287   3.4964   0.4190  -1.1958
 6XE  C18   C  CR6   0   0.050   2.6092   0.1077  -0.1660
 6XE  C19   C  CR16  0  -0.247   2.3974   1.0431   0.8498
 6XE  C20   C  CR16  0  -0.394   3.0570   2.2579   0.8429
 6XE  N22   N  N     0  -0.376   0.1562  -2.3912   0.4856
 6XE  C23   C  CR56  0   0.582   0.5947  -3.5001  -0.1923
 6XE  N24   N  N     0  -0.337  -0.2539  -4.4781  -0.0245
 6XE  N25   N  N     0  -0.301  -1.2444  -4.0044   0.7597
 6XE  C26   C  CR5   0   0.476  -1.0096  -2.7558   1.0731
 6XE  C27   C  CH2   0  -0.621  -1.8484  -1.8488   1.8948
 6XE  H6    H  HCR6  0   0.270  -1.2290   3.1802   1.1664
 6XE  H10   H  HCR6  0   0.256  -1.1605   0.7768   1.8866
 6XE  H9    H  HCR6  0   0.262  -4.7807  -0.2294  -1.3480
 6XE  H4    H  HCR6  0   0.265  -4.0638   4.2331  -1.8656
 6XE  H5    H  HCR6  0   0.273  -2.2575   4.9064  -0.3065
 6XE  H8    H  HCR6  0   0.260  -3.8239  -2.0190   0.0438
 6XE  H271  H  HCH2  0   0.298  -1.2556  -1.4427   2.7173
 6XE  H272  H  HCH2  0   0.302  -2.6439  -2.4500   2.3370
 6XE  H12   H  HCR6  0   0.300   3.3128  -2.2776  -1.3940
 6XE  H16   H  HCR6  0   0.292   4.8441   1.8754  -2.0214
 6XE  H20   H  HCR6  0   0.291   2.8989   2.9799   1.6329
 6XE  H17   H  HCR6  0   0.276   3.6659  -0.2699  -2.0119
 6XE  H19   H  HCR6  0   0.276   1.7169   0.8178   1.6596
 6XE  F21   F  F     0  -0.305   4.5726   3.7054  -0.2056

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
 6XE  C1   C2    aromatic  1.416  0.020  1.416
 6XE  C1   C6    aromatic  1.412  0.020  1.412
 6XE  C1   C10   aromatic  1.412  0.020  1.412
 6XE  C2   N3    aromatic  1.354  0.020  1.354
 6XE  C2   C9    aromatic  1.414  0.020  1.414
 6XE  N3   C4    aromatic  1.307  0.020  1.307
 6XE  C4   C5    aromatic  1.411  0.020  1.411
 6XE  C5   C6    aromatic  1.366  0.020  1.366
 6XE  C7   C8    aromatic  1.415  0.020  1.415
 6XE  C7   C10   aromatic  1.369  0.020  1.369
 6XE  C7   C27   single    1.509  0.020  1.509
 6XE  C8   C9    aromatic  1.367  0.020  1.367
 6XE  C11  C12   aromatic  1.450  0.020  1.450
 6XE  C11  N14   aromatic  1.297  0.020  1.297
 6XE  C11  C18   single    1.468  0.020  1.468
 6XE  C12  N13   aromatic  1.291  0.020  1.291
 6XE  N13  C23   aromatic  1.345  0.020  1.345
 6XE  N14  N22   aromatic  1.325  0.020  1.325
 6XE  C15  C16   aromatic  1.381  0.020  1.381
 6XE  C15  C20   aromatic  1.384  0.020  1.384
 6XE  C15  F21   single    1.338  0.020  1.338
 6XE  C16  C17   aromatic  1.385  0.020  1.385
 6XE  C17  C18   aromatic  1.395  0.020  1.395
 6XE  C18  C19   aromatic  1.397  0.020  1.397
 6XE  C19  C20   aromatic  1.382  0.020  1.382
 6XE  N22  C23   aromatic  1.372  0.020  1.372
 6XE  N22  C26   aromatic  1.355  0.020  1.355
 6XE  C23  N24   aromatic  1.306  0.020  1.306
 6XE  N24  N25   aromatic  1.349  0.020  1.349
 6XE  N25  C26   aromatic  1.309  0.020  1.309
 6XE  C26  C27   single    1.484  0.020  1.484
 6XE  C6   H6    single    0.930  0.020  1.080
 6XE  C10  H10   single    0.930  0.020  1.080
 6XE  C9   H9    single    0.930  0.020  1.080
 6XE  C4   H4    single    0.930  0.020  1.080
 6XE  C5   H5    single    0.930  0.020  1.080
 6XE  C8   H8    single    0.930  0.020  1.080
 6XE  C27  H271  single    0.970  0.020  1.090
 6XE  C27  H272  single    0.970  0.020  1.090
 6XE  C12  H12   single    0.930  0.020  1.080
 6XE  C16  H16   single    0.930  0.020  1.080
 6XE  C20  H20   single    0.930  0.020  1.080
 6XE  C17  H17   single    0.930  0.020  1.080
 6XE  C19  H19   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
 6XE  C10   C1   C6    122.80  3.000
 6XE  C10   C1   C2    119.53  3.000
 6XE  C6    C1   C2    117.68  3.000
 6XE  C9    C2   N3    118.93  3.000
 6XE  C9    C2   C1    118.72  3.000
 6XE  N3    C2   C1    122.35  3.000
 6XE  C4    N3   C2    118.17  3.000
 6XE  H4    C4   C5    119.31  3.000
 6XE  H4    C4   N3    116.67  3.000
 6XE  C5    C4   N3    124.02  3.000
 6XE  H5    C5   C6    121.57  3.000
 6XE  H5    C5   C4    119.80  3.000
 6XE  C6    C5   C4    118.63  3.000
 6XE  H6    C6   C5    121.10  3.000
 6XE  H6    C6   C1    119.76  3.000
 6XE  C5    C6   C1    119.14  3.000
 6XE  C27   C7   C10   121.11  3.000
 6XE  C27   C7   C8    119.53  3.000
 6XE  C10   C7   C8    119.35  3.000
 6XE  H8    C8   C9    119.68  3.000
 6XE  H8    C8   C7    119.21  3.000
 6XE  C9    C8   C7    121.11  3.000
 6XE  H9    C9   C8    121.00  3.000
 6XE  H9    C9   C2    118.59  3.000
 6XE  C8    C9   C2    120.40  3.000
 6XE  H10   C10  C7    120.04  3.000
 6XE  H10   C10  C1    119.07  3.000
 6XE  C7    C10  C1    120.89  3.000
 6XE  C18   C11  N14   117.61  3.000
 6XE  C18   C11  C12   121.65  3.000
 6XE  N14   C11  C12   120.74  3.000
 6XE  H12   C12  N13   117.13  3.000
 6XE  H12   C12  C11   119.67  3.000
 6XE  N13   C12  C11   123.18  3.000
 6XE  C23   N13  C12   115.54  3.000
 6XE  N22   N14  C11   114.77  3.000
 6XE  F21   C15  C20   118.87  3.000
 6XE  F21   C15  C16   118.95  3.000
 6XE  C20   C15  C16   122.17  3.000
 6XE  H16   C16  C17   120.69  3.000
 6XE  H16   C16  C15   120.74  3.000
 6XE  C17   C16  C15   118.57  3.000
 6XE  H17   C17  C18   120.98  3.000
 6XE  H17   C17  C16   118.14  3.000
 6XE  C18   C17  C16   120.86  3.000
 6XE  C19   C18  C17   118.94  3.000
 6XE  C19   C18  C11   120.05  3.000
 6XE  C17   C18  C11   120.98  3.000
 6XE  H19   C19  C20   119.15  3.000
 6XE  H19   C19  C18   120.02  3.000
 6XE  C20   C19  C18   120.83  3.000
 6XE  H20   C20  C19   120.87  3.000
 6XE  H20   C20  C15   120.51  3.000
 6XE  C19   C20  C15   118.62  3.000
 6XE  C26   N22  C23   105.76  3.000
 6XE  C26   N22  N14   128.81  3.000
 6XE  C23   N22  N14   125.42  3.000
 6XE  N24   C23  N22   109.53  3.000
 6XE  N24   C23  N13   130.14  3.000
 6XE  N22   C23  N13   120.33  3.000
 6XE  N25   N24  C23   106.78  3.000
 6XE  C26   N25  N24   110.03  3.000
 6XE  C27   C26  N25   127.91  3.000
 6XE  C27   C26  N22   124.19  3.000
 6XE  N25   C26  N22   107.89  3.000
 6XE  H272  C27  H271  107.19  3.000
 6XE  H272  C27  C26   107.45  3.000
 6XE  H271  C27  C26   109.72  3.000
 6XE  H272  C27  C7    110.65  3.000
 6XE  H271  C27  C7    110.12  3.000
 6XE  C26   C27  C7    111.58  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
 6XE  CONST_01  C4   N3   C2   C1     0.00   0.0  0
 6XE  CONST_02  C8   C9   C2   C1     0.00   0.0  0
 6XE  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 6XE  CONST_04  C8   C7   C10  C1     0.00   0.0  0
 6XE  CONST_05  C5   C6   C1   C2     0.00   0.0  0
 6XE  CONST_06  C7   C10  C1   C2     0.00   0.0  0
 6XE  CONST_07  C5   C4   N3   C2     0.00   0.0  0
 6XE  CONST_08  C7   C8   C9   C2     0.00   0.0  0
 6XE  CONST_09  C6   C1   C2   N3     0.00   0.0  0
 6XE  CONST_10  C10  C1   C2   N3   180.00   0.0  0
 6XE  CONST_11  C8   C9   C2   N3   180.00   0.0  0
 6XE  CONST_12  C6   C5   C4   N3     0.00   0.0  0
 6XE  CONST_13  C9   C2   N3   C4   180.00   0.0  0
 6XE  CONST_14  C10  C1   C6   C5   180.00   0.0  0
 6XE  CONST_15  C9   C2   C1   C6   180.00   0.0  0
 6XE  CONST_16  C7   C10  C1   C6   180.00   0.0  0
 6XE  CONST_17  C10  C1   C2   C9     0.00   0.0  0
 6XE  CONST_18  C10  C7   C8   C9     0.00   0.0  0
 6XE  CONST_19  C23  N13  C12  C11    0.00   0.0  0
 6XE  CONST_20  C23  N22  N14  C11    0.00   0.0  0
 6XE  CONST_21  C26  N22  N14  C11  180.00   0.0  0
 6XE  CONST_22  C16  C17  C18  C11  180.00   0.0  0
 6XE  CONST_23  C20  C19  C18  C11  180.00   0.0  0
 6XE  CONST_24  N22  N14  C11  C12    0.00   0.0  0
 6XE  CONST_27  N22  C23  N13  C12    0.00   0.0  0
 6XE  CONST_28  N24  C23  N13  C12  180.00   0.0  0
 6XE  CONST_29  N14  C11  C12  N13    0.00   0.0  0
 6XE  CONST_30  C18  C11  C12  N13  180.00   0.0  0
 6XE  CONST_31  N14  N22  C23  N13    0.00   0.0  0
 6XE  CONST_32  C26  N22  C23  N13  180.00   0.0  0
 6XE  CONST_33  N25  N24  C23  N13  180.00   0.0  0
 6XE  CONST_36  N24  C23  N22  N14  180.00   0.0  0
 6XE  CONST_37  N25  C26  N22  N14  180.00   0.0  0
 6XE  CONST_38  C18  C17  C16  C15    0.00   0.0  0
 6XE  CONST_39  C18  C19  C20  C15    0.00   0.0  0
 6XE  CONST_40  C19  C20  C15  C16    0.00   0.0  0
 6XE  CONST_41  C19  C18  C17  C16    0.00   0.0  0
 6XE  CONST_42  C20  C15  C16  C17    0.00   0.0  0
 6XE  CONST_43  C20  C19  C18  C17    0.00   0.0  0
 6XE  CONST_44  N22  N14  C11  C18  180.00   0.0  0
 6XE  CONST_45  N25  N24  C23  N22    0.00   0.0  0
 6XE  CONST_46  N24  N25  C26  N22    0.00   0.0  0
 6XE  CONST_47  N25  C26  N22  C23    0.00   0.0  0
 6XE  CONST_48  C26  N25  N24  C23    0.00   0.0  0
 6XE  CONST_49  C26  N22  C23  N24    0.00   0.0  0
 6XE  CONST_50  C27  C7   C10  C1   180.00   0.0  0
 6XE  CONST_51  C27  C7   C8   C9   180.00   0.0  0
 6XE  CONST_52  C27  C26  N22  N14    0.00   0.0  0
 6XE  CONST_53  F21  C15  C16  C17  180.00   0.0  0
 6XE  CONST_54  F21  C15  C20  C19  180.00   0.0  0
 6XE  CONST_55  C27  C26  N22  C23  180.00   0.0  0
 6XE  CONST_56  C27  C26  N25  N24  180.00   0.0  0
 6XE  CONST_57  H9   C9   C2   C1   180.00   0.0  0
 6XE  CONST_58  H5   C5   C6   C1   180.00   0.0  0
 6XE  CONST_59  H6   C6   C1   C2   180.00   0.0  0
 6XE  CONST_60  H10  C10  C1   C2   180.00   0.0  0
 6XE  CONST_61  H4   C4   N3   C2   180.00   0.0  0
 6XE  CONST_62  H8   C8   C9   C2   180.00   0.0  0
 6XE  CONST_63  H17  C17  C18  C11    0.00   0.0  0
 6XE  CONST_64  H19  C19  C18  C11    0.00   0.0  0
 6XE  CONST_65  H12  C12  C11  N14  180.00   0.0  0
 6XE  CONST_66  H20  C20  C15  C16  180.00   0.0  0
 6XE  CONST_67  H16  C16  C17  C18  180.00   0.0  0
 6XE  Var_01    N22  C26  C27  C7    65.86  30.0  2
 6XE  Var_02    C26  C27  C7   C8    71.64  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
 6XE  plan-1  C11  0.020
 6XE  plan-1  C15  0.020
 6XE  plan-1  C16  0.020
 6XE  plan-1  C17  0.020
 6XE  plan-1  C18  0.020
 6XE  plan-1  C19  0.020
 6XE  plan-1  C20  0.020
 6XE  plan-1  H16  0.020
 6XE  plan-1  H20  0.020
 6XE  plan-1  H17  0.020
 6XE  plan-1  H19  0.020
 6XE  plan-1  F21  0.020
 6XE  plan-2  C11  0.020
 6XE  plan-2  C12  0.020
 6XE  plan-2  N13  0.020
 6XE  plan-2  N14  0.020
 6XE  plan-2  C18  0.020
 6XE  plan-2  N22  0.020
 6XE  plan-2  C23  0.020
 6XE  plan-2  N24  0.020
 6XE  plan-2  N25  0.020
 6XE  plan-2  C26  0.020
 6XE  plan-2  C27  0.020
 6XE  plan-2  H12  0.020
 6XE  plan-3  C1   0.020
 6XE  plan-3  C2   0.020
 6XE  plan-3  N3   0.020
 6XE  plan-3  C4   0.020
 6XE  plan-3  C5   0.020
 6XE  plan-3  C6   0.020
 6XE  plan-3  C7   0.020
 6XE  plan-3  C8   0.020
 6XE  plan-3  C9   0.020
 6XE  plan-3  C10  0.020
 6XE  plan-3  C27  0.020
 6XE  plan-3  H6   0.020
 6XE  plan-3  H10  0.020
 6XE  plan-3  H9   0.020
 6XE  plan-3  H4   0.020
 6XE  plan-3  H5   0.020
 6XE  plan-3  H8   0.020

