# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 20:44:28 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 6-[bis(fluoranyl)-[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(n3n2)C(F)(F)c4ccc5ncccc5c4
#
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
 5QQ  5QQ  6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline  ligand  40  29  .  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_5QQ
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
 5QQ  C13  C  CT    0   0.791   1.0431   0.4365  -0.0465
 5QQ  C17  C  CR16  0  -0.253   3.0743   0.2591   1.4038
 5QQ  C21  C  CR16  0  -0.074   7.4408   0.6315  -0.2753
 5QQ  C22  C  CR16  0  -0.326   7.0036   0.8277  -1.6021
 5QQ  C24  C  CR66  0   0.093   4.7619   0.6402  -0.7845
 5QQ  C28  C  CR16  0  -0.246  -4.1953   1.2132   0.2946
 5QQ  C02  C  CR6   0   0.539  -6.5038   1.4540  -0.2244
 5QQ  C03  C  CR16  0  -0.395  -6.6099   0.1142  -0.5421
 5QQ  C04  C  CR16  0  -0.281  -5.4834  -0.6843  -0.4335
 5QQ  C05  C  CR6   0   0.047  -4.2661  -0.1473  -0.0144
 5QQ  C06  C  CR6   0   0.215  -3.0664  -0.9852   0.0874
 5QQ  C07  C  CR16  0  -0.074  -3.1611  -2.4162   0.2932
 5QQ  N08  N  N     0  -0.379  -2.1285  -3.1832   0.3961
 5QQ  C09  C  CR56  0   0.601  -0.9394  -2.5655   0.3106
 5QQ  N10  N  N     0  -0.325   0.2694  -3.0657   0.3820
 5QQ  N11  N  N     0  -0.273   1.1221  -2.0392   0.2611
 5QQ  C12  C  CR5   0   0.344   0.4553  -0.9257   0.1169
 5QQ  F14  F  F     0  -0.326   0.6721   0.9245  -1.2589
 5QQ  F15  F  F     0  -0.332   0.4742   1.2626   0.8770
 5QQ  C16  C  CR6   0  -0.093   2.5348   0.4473   0.1102
 5QQ  C18  C  CR16  0  -0.283   4.4248   0.2615   1.5979
 5QQ  C19  C  CR66  0   0.212   5.3060   0.4535   0.5088
 5QQ  N20  N  N     0  -0.429   6.6391   0.4517   0.7409
 5QQ  C23  C  CR16  0  -0.176   5.6617   0.8313  -1.8553
 5QQ  C25  C  CR16  0  -0.366   3.3606   0.6307  -0.9635
 5QQ  N26  N  N     0  -0.390  -0.8695  -1.2086   0.1395
 5QQ  N27  N  N     0  -0.214  -1.9115  -0.3978   0.0127
 5QQ  C29  C  CR16  0  -0.394  -5.3127   2.0204   0.1940
 5QQ  H1   H  HCR6  0   0.274   2.4171   0.1081   2.2501
 5QQ  H2   H  HCR6  0   0.270   8.5047   0.6265  -0.0631
 5QQ  H3   H  HCR6  0   0.277   7.7286   0.9704  -2.3909
 5QQ  H4   H  HCR6  0   0.279  -3.2618   1.6449   0.6289
 5QQ  H5   H  HCR6  0   0.294  -7.5517  -0.3015  -0.8735
 5QQ  H6   H  HCR6  0   0.278  -5.5715  -1.7279  -0.7039
 5QQ  H7   H  HCR6  0   0.306  -4.1346  -2.8798   0.3878
 5QQ  H8   H  HCR6  0   0.270   4.8427   0.1165   2.5855
 5QQ  H9   H  HCR6  0   0.278   5.2818   0.9794  -2.8586
 5QQ  H10  H  HCR6  0   0.275   2.9679   0.7695  -1.9625
 5QQ  H11  H  HCR6  0   0.292  -5.2605   3.0720   0.4418
 5QQ  F01  F  F     0  -0.304  -7.5876   2.2303  -0.3238

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
 5QQ  N08  C07  aromatic  1.290  0.020  1.290
 5QQ  N08  C09  aromatic  1.343  0.020  1.343
 5QQ  C07  C06  aromatic  1.449  0.020  1.449
 5QQ  C04  C03  aromatic  1.385  0.020  1.385
 5QQ  C04  C05  aromatic  1.395  0.020  1.395
 5QQ  C09  N10  aromatic  1.310  0.020  1.310
 5QQ  C09  N26  aromatic  1.369  0.020  1.369
 5QQ  N10  N11  aromatic  1.340  0.020  1.340
 5QQ  C03  C02  aromatic  1.381  0.020  1.381
 5QQ  C06  C05  single    1.467  0.020  1.467
 5QQ  C06  N27  aromatic  1.298  0.020  1.298
 5QQ  C05  C28  aromatic  1.397  0.020  1.397
 5QQ  N26  N27  aromatic  1.326  0.020  1.326
 5QQ  N26  C12  aromatic  1.355  0.020  1.355
 5QQ  N11  C12  aromatic  1.306  0.020  1.306
 5QQ  C02  F01  single    1.337  0.020  1.337
 5QQ  C02  C29  aromatic  1.384  0.020  1.384
 5QQ  C28  C29  aromatic  1.382  0.020  1.382
 5QQ  C12  C13  single    1.493  0.020  1.493
 5QQ  C18  C17  aromatic  1.364  0.020  1.364
 5QQ  C18  C19  aromatic  1.414  0.020  1.414
 5QQ  C17  C16  aromatic  1.414  0.020  1.414
 5QQ  N20  C19  aromatic  1.353  0.020  1.353
 5QQ  N20  C21  aromatic  1.307  0.020  1.307
 5QQ  C19  C24  aromatic  1.415  0.020  1.415
 5QQ  C16  C13  single    1.500  0.020  1.500
 5QQ  C16  C25  aromatic  1.367  0.020  1.367
 5QQ  C13  F14  single    1.359  0.020  1.359
 5QQ  C13  F15  single    1.363  0.020  1.363
 5QQ  C21  C22  aromatic  1.411  0.020  1.411
 5QQ  C24  C25  aromatic  1.413  0.020  1.413
 5QQ  C24  C23  aromatic  1.412  0.020  1.412
 5QQ  C22  C23  aromatic  1.366  0.020  1.366
 5QQ  C17  H1   single    0.930  0.020  1.080
 5QQ  C21  H2   single    0.930  0.020  1.080
 5QQ  C22  H3   single    0.930  0.020  1.080
 5QQ  C28  H4   single    0.930  0.020  1.080
 5QQ  C03  H5   single    0.930  0.020  1.080
 5QQ  C04  H6   single    0.930  0.020  1.080
 5QQ  C07  H7   single    0.930  0.020  1.080
 5QQ  C18  H8   single    0.930  0.020  1.080
 5QQ  C23  H9   single    0.930  0.020  1.080
 5QQ  C25  H10  single    0.930  0.020  1.080
 5QQ  C29  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
 5QQ  C16  C13  F15  109.86  3.000
 5QQ  F15  C13  F14  105.84  3.000
 5QQ  C16  C13  F14  111.24  3.000
 5QQ  F15  C13  C12  108.33  3.000
 5QQ  F14  C13  C12  108.55  3.000
 5QQ  C16  C13  C12  112.76  3.000
 5QQ  H1   C17  C18  119.36  3.000
 5QQ  H1   C17  C16  120.15  3.000
 5QQ  C18  C17  C16  120.49  3.000
 5QQ  H2   C21  N20  116.67  3.000
 5QQ  H2   C21  C22  119.25  3.000
 5QQ  N20  C21  C22  124.08  3.000
 5QQ  H3   C22  C23  121.56  3.000
 5QQ  H3   C22  C21  119.80  3.000
 5QQ  C23  C22  C21  118.64  3.000
 5QQ  C25  C24  C23  122.48  3.000
 5QQ  C23  C24  C19  117.77  3.000
 5QQ  C25  C24  C19  119.75  3.000
 5QQ  H4   C28  C29  119.16  3.000
 5QQ  H4   C28  C05  120.06  3.000
 5QQ  C29  C28  C05  120.77  3.000
 5QQ  C29  C02  C03  122.20  3.000
 5QQ  C29  C02  F01  118.86  3.000
 5QQ  C03  C02  F01  118.94  3.000
 5QQ  H5   C03  C04  120.71  3.000
 5QQ  H5   C03  C02  120.69  3.000
 5QQ  C04  C03  C02  118.60  3.000
 5QQ  H6   C04  C05  121.17  3.000
 5QQ  H6   C04  C03  118.06  3.000
 5QQ  C05  C04  C03  120.76  3.000
 5QQ  C06  C05  C04  120.98  3.000
 5QQ  C06  C05  C28  119.96  3.000
 5QQ  C04  C05  C28  119.06  3.000
 5QQ  N27  C06  C07  120.89  3.000
 5QQ  N27  C06  C05  117.73  3.000
 5QQ  C07  C06  C05  121.37  3.000
 5QQ  H7   C07  N08  117.27  3.000
 5QQ  H7   C07  C06  119.63  3.000
 5QQ  N08  C07  C06  123.09  3.000
 5QQ  C09  N08  C07  115.48  3.000
 5QQ  N26  C09  N10  109.76  3.000
 5QQ  N26  C09  N08  120.59  3.000
 5QQ  N10  C09  N08  129.64  3.000
 5QQ  N11  N10  C09  106.84  3.000
 5QQ  C12  N11  N10  109.77  3.000
 5QQ  N26  C12  N11  108.63  3.000
 5QQ  N11  C12  C13  126.10  3.000
 5QQ  N26  C12  C13  125.27  3.000
 5QQ  C25  C16  C17  120.39  3.000
 5QQ  C25  C16  C13  121.31  3.000
 5QQ  C17  C16  C13  118.29  3.000
 5QQ  H8   C18  C19  118.72  3.000
 5QQ  H8   C18  C17  120.78  3.000
 5QQ  C19  C18  C17  120.50  3.000
 5QQ  N20  C19  C18  118.79  3.000
 5QQ  N20  C19  C24  122.38  3.000
 5QQ  C18  C19  C24  118.82  3.000
 5QQ  C19  N20  C21  118.09  3.000
 5QQ  H9   C23  C24  119.84  3.000
 5QQ  H9   C23  C22  121.13  3.000
 5QQ  C24  C23  C22  119.03  3.000
 5QQ  H10  C25  C16  121.53  3.000
 5QQ  H10  C25  C24  118.42  3.000
 5QQ  C16  C25  C24  120.04  3.000
 5QQ  N27  N26  C12  129.71  3.000
 5QQ  C12  N26  C09  105.00  3.000
 5QQ  N27  N26  C09  125.28  3.000
 5QQ  N26  N27  C06  114.63  3.000
 5QQ  H11  C29  C02  120.58  3.000
 5QQ  H11  C29  C28  120.80  3.000
 5QQ  C02  C29  C28  118.61  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
 5QQ  CONST_01  N20  C19  C18  C17  180.00   0.0  0
 5QQ  CONST_02  C24  C19  C18  C17    0.00   0.0  0
 5QQ  CONST_03  C24  C25  C16  C17    0.00   0.0  0
 5QQ  CONST_04  C18  C19  N20  C21  180.00   0.0  0
 5QQ  CONST_05  C24  C19  N20  C21    0.00   0.0  0
 5QQ  CONST_06  C24  C23  C22  C21    0.00   0.0  0
 5QQ  CONST_07  C19  N20  C21  C22    0.00   0.0  0
 5QQ  CONST_08  C19  C24  C23  C22    0.00   0.0  0
 5QQ  CONST_09  C25  C24  C23  C22  180.00   0.0  0
 5QQ  CONST_10  C03  C04  C05  C28    0.00   0.0  0
 5QQ  CONST_13  C03  C02  C29  C28    0.00   0.0  0
 5QQ  CONST_14  C05  C04  C03  C02    0.00   0.0  0
 5QQ  CONST_15  C05  C28  C29  C02    0.00   0.0  0
 5QQ  CONST_16  C06  C05  C04  C03  180.00   0.0  0
 5QQ  CONST_17  C29  C02  C03  C04    0.00   0.0  0
 5QQ  CONST_20  C29  C28  C05  C04    0.00   0.0  0
 5QQ  CONST_21  N08  C07  C06  C05  180.00   0.0  0
 5QQ  CONST_22  N26  N27  C06  C05  180.00   0.0  0
 5QQ  CONST_23  C09  N08  C07  C06    0.00   0.0  0
 5QQ  CONST_24  C29  C28  C05  C06  180.00   0.0  0
 5QQ  CONST_25  C09  N26  N27  C06    0.00   0.0  0
 5QQ  CONST_26  C12  N26  N27  C06  180.00   0.0  0
 5QQ  CONST_27  N10  C09  N08  C07  180.00   0.0  0
 5QQ  CONST_28  N26  C09  N08  C07    0.00   0.0  0
 5QQ  CONST_29  N26  N27  C06  C07    0.00   0.0  0
 5QQ  CONST_30  N27  C06  C07  N08    0.00   0.0  0
 5QQ  CONST_31  N11  N10  C09  N08  180.00   0.0  0
 5QQ  CONST_32  N27  N26  C09  N08    0.00   0.0  0
 5QQ  CONST_33  C12  N26  C09  N08  180.00   0.0  0
 5QQ  CONST_34  C12  N11  N10  C09    0.00   0.0  0
 5QQ  CONST_35  N11  C12  N26  C09    0.00   0.0  0
 5QQ  CONST_36  N27  N26  C09  N10  180.00   0.0  0
 5QQ  CONST_37  C12  N26  C09  N10    0.00   0.0  0
 5QQ  CONST_38  N26  C12  N11  N10    0.00   0.0  0
 5QQ  CONST_39  N26  C09  N10  N11    0.00   0.0  0
 5QQ  CONST_40  N27  N26  C12  N11  180.00   0.0  0
 5QQ  CONST_41  C19  C18  C17  C16    0.00   0.0  0
 5QQ  CONST_42  C19  C24  C25  C16    0.00   0.0  0
 5QQ  CONST_43  C23  C24  C25  C16  180.00   0.0  0
 5QQ  CONST_44  C25  C16  C17  C18    0.00   0.0  0
 5QQ  CONST_45  C25  C24  C19  C18    0.00   0.0  0
 5QQ  CONST_46  C23  C24  C19  C18  180.00   0.0  0
 5QQ  CONST_47  C25  C24  C19  N20  180.00   0.0  0
 5QQ  CONST_48  C23  C24  C19  N20    0.00   0.0  0
 5QQ  CONST_49  C23  C22  C21  N20    0.00   0.0  0
 5QQ  CONST_50  C09  N26  C12  C13  180.00   0.0  0
 5QQ  CONST_51  N27  N26  C12  C13    0.00   0.0  0
 5QQ  CONST_52  N10  N11  C12  C13  180.00   0.0  0
 5QQ  CONST_53  C18  C17  C16  C13  180.00   0.0  0
 5QQ  CONST_54  C24  C25  C16  C13  180.00   0.0  0
 5QQ  CONST_55  F01  C02  C29  C28  180.00   0.0  0
 5QQ  CONST_56  C04  C03  C02  F01  180.00   0.0  0
 5QQ  CONST_57  H10  C25  C16  C17  180.00   0.0  0
 5QQ  CONST_58  H9   C23  C22  C21  180.00   0.0  0
 5QQ  CONST_59  H8   C18  C19  C24  180.00   0.0  0
 5QQ  CONST_60  H3   C22  C23  C24  180.00   0.0  0
 5QQ  CONST_61  H6   C04  C05  C28  180.00   0.0  0
 5QQ  CONST_62  H4   C28  C29  C02  180.00   0.0  0
 5QQ  CONST_63  H11  C29  C02  C03  180.00   0.0  0
 5QQ  CONST_64  H5   C03  C04  C05  180.00   0.0  0
 5QQ  CONST_65  H7   C07  C06  C05    0.00   0.0  0
 5QQ  CONST_66  H1   C17  C18  C19  180.00   0.0  0
 5QQ  CONST_67  H2   C21  N20  C19  180.00   0.0  0
 5QQ  Var_01    C12  C13  C16  C17  -71.71  30.0  2
 5QQ  Var_02    C16  C13  C12  N11   -5.94  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
 5QQ  plan-1  C28  0.020
 5QQ  plan-1  C02  0.020
 5QQ  plan-1  C03  0.020
 5QQ  plan-1  C04  0.020
 5QQ  plan-1  C05  0.020
 5QQ  plan-1  C06  0.020
 5QQ  plan-1  C29  0.020
 5QQ  plan-1  H4   0.020
 5QQ  plan-1  H5   0.020
 5QQ  plan-1  H6   0.020
 5QQ  plan-1  H11  0.020
 5QQ  plan-1  F01  0.020
 5QQ  plan-2  C13  0.020
 5QQ  plan-2  C05  0.020
 5QQ  plan-2  C06  0.020
 5QQ  plan-2  C07  0.020
 5QQ  plan-2  N08  0.020
 5QQ  plan-2  C09  0.020
 5QQ  plan-2  N10  0.020
 5QQ  plan-2  N11  0.020
 5QQ  plan-2  C12  0.020
 5QQ  plan-2  N26  0.020
 5QQ  plan-2  N27  0.020
 5QQ  plan-2  H7   0.020
 5QQ  plan-3  C13  0.020
 5QQ  plan-3  C17  0.020
 5QQ  plan-3  C21  0.020
 5QQ  plan-3  C22  0.020
 5QQ  plan-3  C24  0.020
 5QQ  plan-3  C16  0.020
 5QQ  plan-3  C18  0.020
 5QQ  plan-3  C19  0.020
 5QQ  plan-3  N20  0.020
 5QQ  plan-3  C23  0.020
 5QQ  plan-3  C25  0.020
 5QQ  plan-3  H1   0.020
 5QQ  plan-3  H2   0.020
 5QQ  plan-3  H3   0.020
 5QQ  plan-3  H8   0.020
 5QQ  plan-3  H9   0.020
 5QQ  plan-3  H10  0.020

