# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 22:29:37 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 4-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl}phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Cc2nnc3ncc(nn23)c4ccc(F)cc4)cc1
#
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
 F47  F47  4-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl}phenol  ligand  36  24  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F47
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
 F47  F24   F  F     0  -0.305  -5.2556   2.8883   0.2160
 F47  N5    N  N     0  -0.378   0.5814  -1.8708  -0.4781
 F47  N7    N  N     0  -0.337   1.4775  -3.8116  -0.0141
 F47  C18   C  CR6   0   0.050  -2.4219  -0.0723   0.1803
 F47  C23   C  CR16  0  -0.282  -3.3311   0.0240   1.2330
 F47  C22   C  CR16  0  -0.395  -4.2898   1.0240   1.2536
 F47  C1    C  CR6   0   0.202  -1.3914  -1.1181   0.1669
 F47  C2    C  CR16  0  -0.084  -1.5909  -2.3832   0.8456
 F47  C6    C  CR56  0   0.580   0.4181  -3.0712   0.1670
 F47  C11   C  CR6   0   0.098   2.7468   0.3694  -0.9573
 F47  C13   C  CR16  0  -0.371   4.1338   1.3991   0.7384
 F47  N3    N  N     0  -0.381  -0.7148  -3.3312   0.8434
 F47  C15   C  CR16  0  -0.327   2.2806   2.6174  -0.1912
 F47  C12   C  CR16  0  -0.268   3.8223   0.3220  -0.0766
 F47  C14   C  CR6   0   0.343   3.3621   2.5577   0.6839
 F47  O17   O  OH1   0  -0.632   3.6163   3.6398   1.4467
 F47  C16   C  CR16  0  -0.283   1.9817   1.5302  -0.9969
 F47  C9    C  CR5   0   0.479   1.8057  -1.9266  -1.0566
 F47  N4    N  N     0  -0.209  -0.3021  -0.8829  -0.4963
 F47  N8    N  N     0  -0.304   2.3311  -3.0912  -0.7724
 F47  C19   C  CR16  0  -0.248  -2.4872   0.8589  -0.8581
 F47  C20   C  CR16  0  -0.395  -3.4414   1.8598  -0.8527
 F47  C21   C  CR6   0   0.535  -4.3287   1.9238   0.2067
 F47  H22   H  HCR6  0   0.292  -4.9898   1.1022   2.0743
 F47  H20   H  HCR6  0   0.291  -3.4985   2.5750  -1.6621
 F47  H23   H  HCR6  0   0.277  -3.2938  -0.6642   2.0667
 F47  H19   H  HCR6  0   0.276  -1.7950   0.7958  -1.6865
 F47  H2    H  HCR6  0   0.300  -2.5222  -2.5686   1.3658
 F47  H101  H  HCH2  0   0.292   1.7501  -0.5217  -2.6401
 F47  H102  H  HCH2  0   0.295   3.3237  -1.2155  -2.2947
 F47  H12   H  HCR6  0   0.255   4.4349  -0.5706  -0.0235
 F47  H16   H  HCR6  0   0.250   1.1337   1.5912  -1.6674
 F47  H13   H  HCR6  0   0.271   4.9802   1.3358   1.4126
 F47  H17   H  HOH1  0   0.474   4.3896   3.4884   2.0015
 F47  H15   H  HCR6  0   0.262   1.6766   3.5150  -0.2390
 F47  C10   C  CH2   0  -0.619   2.4198  -0.8196  -1.8302

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
 F47  F24  C21   single    1.338  0.020  1.338
 F47  C21  C22   aromatic  1.381  0.020  1.381
 F47  C21  C20   aromatic  1.383  0.020  1.383
 F47  C22  C23   aromatic  1.385  0.020  1.385
 F47  C23  C18   aromatic  1.394  0.020  1.394
 F47  C20  C19   aromatic  1.383  0.020  1.383
 F47  C19  C18   aromatic  1.396  0.020  1.396
 F47  C18  C1    single    1.468  0.020  1.468
 F47  C1   C2    aromatic  1.449  0.020  1.449
 F47  C1   N4    aromatic  1.297  0.020  1.297
 F47  C2   N3    aromatic  1.291  0.020  1.291
 F47  N3   C6    aromatic  1.345  0.020  1.345
 F47  N4   N5    aromatic  1.326  0.020  1.326
 F47  N5   C6    aromatic  1.372  0.020  1.372
 F47  N5   C9    aromatic  1.355  0.020  1.355
 F47  C6   N7    aromatic  1.305  0.020  1.305
 F47  N7   N8    aromatic  1.350  0.020  1.350
 F47  N8   C9    aromatic  1.309  0.020  1.309
 F47  C9   C10   single    1.484  0.020  1.484
 F47  C10  C11   single    1.511  0.020  1.511
 F47  C11  C12   aromatic  1.391  0.020  1.391
 F47  C11  C16   aromatic  1.391  0.020  1.391
 F47  C12  C13   aromatic  1.386  0.020  1.386
 F47  C13  C14   aromatic  1.393  0.020  1.393
 F47  C14  O17   single    1.348  0.020  1.348
 F47  C14  C15   aromatic  1.393  0.020  1.393
 F47  C15  C16   aromatic  1.386  0.020  1.386
 F47  C22  H22   single    0.930  0.020  1.080
 F47  C20  H20   single    0.930  0.020  1.080
 F47  C23  H23   single    0.930  0.020  1.080
 F47  C19  H19   single    0.930  0.020  1.080
 F47  C2   H2    single    0.930  0.020  1.080
 F47  C10  H101  single    0.970  0.020  1.090
 F47  C10  H102  single    0.970  0.020  1.090
 F47  C12  H12   single    0.930  0.020  1.080
 F47  C16  H16   single    0.930  0.020  1.080
 F47  C13  H13   single    0.930  0.020  1.080
 F47  O17  H17   single    0.850  0.020  0.980
 F47  C15  H15   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
 F47  N4    N5   C9    128.83  3.000
 F47  C9    N5   C6    105.79  3.000
 F47  N4    N5   C6    125.38  3.000
 F47  N8    N7   C6    106.76  3.000
 F47  C19   C18  C1    120.07  3.000
 F47  C1    C18  C23   120.91  3.000
 F47  C19   C18  C23   119.01  3.000
 F47  H23   C23  C22   118.14  3.000
 F47  H23   C23  C18   121.03  3.000
 F47  C22   C23  C18   120.81  3.000
 F47  H22   C22  C21   120.66  3.000
 F47  H22   C22  C23   120.75  3.000
 F47  C21   C22  C23   118.59  3.000
 F47  N4    C1   C2    120.89  3.000
 F47  N4    C1   C18   117.71  3.000
 F47  C2    C1   C18   121.39  3.000
 F47  H2    C2   N3    117.31  3.000
 F47  H2    C2   C1    119.52  3.000
 F47  N3    C2   C1    123.15  3.000
 F47  N3    C6   N7    130.08  3.000
 F47  N7    C6   N5    109.54  3.000
 F47  N3    C6   N5    120.38  3.000
 F47  C10   C11  C16   121.42  3.000
 F47  C16   C11  C12   118.15  3.000
 F47  C10   C11  C12   120.42  3.000
 F47  H13   C13  C14   120.36  3.000
 F47  H13   C13  C12   119.72  3.000
 F47  C14   C13  C12   119.92  3.000
 F47  C6    N3   C2    115.51  3.000
 F47  H15   C15  C16   120.29  3.000
 F47  H15   C15  C14   119.76  3.000
 F47  C16   C15  C14   119.95  3.000
 F47  H12   C12  C13   118.96  3.000
 F47  H12   C12  C11   119.74  3.000
 F47  C13   C12  C11   121.30  3.000
 F47  O17   C14  C15   117.88  3.000
 F47  C15   C14  C13   119.37  3.000
 F47  O17   C14  C13   122.75  3.000
 F47  H17   O17  C14   110.54  3.000
 F47  H16   C16  C15   118.99  3.000
 F47  H16   C16  C11   119.70  3.000
 F47  C15   C16  C11   121.31  3.000
 F47  N8    C9   C10   127.66  3.000
 F47  C10   C9   N5    124.46  3.000
 F47  N8    C9   N5    107.85  3.000
 F47  C1    N4   N5    114.69  3.000
 F47  C9    N8   N7    110.06  3.000
 F47  H19   C19  C20   119.14  3.000
 F47  H19   C19  C18   120.06  3.000
 F47  C20   C19  C18   120.80  3.000
 F47  H20   C20  C21   120.57  3.000
 F47  H20   C20  C19   120.80  3.000
 F47  C21   C20  C19   118.63  3.000
 F47  C20   C21  C22   122.16  3.000
 F47  C20   C21  F24   118.89  3.000
 F47  C22   C21  F24   118.95  3.000
 F47  H102  C10  H101  106.94  3.000
 F47  H102  C10  C9    107.12  3.000
 F47  H101  C10  C9    109.65  3.000
 F47  H102  C10  C11   110.63  3.000
 F47  H101  C10  C11   110.27  3.000
 F47  C9    C10  C11   112.06  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
 F47  CONST_01  C18  C1   N4   N5   180.00   0.0  0
 F47  CONST_02  C2   C1   N4   N5     0.00   0.0  0
 F47  CONST_03  C2   N3   C6   N5     0.00   0.0  0
 F47  CONST_04  N8   N7   C6   N5     0.00   0.0  0
 F47  CONST_05  N7   N8   C9   N5     0.00   0.0  0
 F47  CONST_06  C2   N3   C6   N7   180.00   0.0  0
 F47  CONST_07  N4   N5   C6   N7   180.00   0.0  0
 F47  CONST_08  C9   N5   C6   N7     0.00   0.0  0
 F47  CONST_09  C21  C22  C23  C18    0.00   0.0  0
 F47  CONST_10  C21  C20  C19  C18    0.00   0.0  0
 F47  CONST_11  N3   C2   C1   C18  180.00   0.0  0
 F47  CONST_12  C20  C21  C22  C23    0.00   0.0  0
 F47  CONST_13  C20  C19  C18  C23    0.00   0.0  0
 F47  CONST_16  C19  C20  C21  C22    0.00   0.0  0
 F47  CONST_17  C19  C18  C23  C22    0.00   0.0  0
 F47  CONST_18  C1   C18  C23  C22  180.00   0.0  0
 F47  CONST_19  C20  C19  C18  C1   180.00   0.0  0
 F47  CONST_20  C6   N3   C2   C1     0.00   0.0  0
 F47  CONST_21  C6   N5   N4   C1     0.00   0.0  0
 F47  CONST_22  C9   N5   N4   C1   180.00   0.0  0
 F47  CONST_24  N8   C9   N5   C6     0.00   0.0  0
 F47  CONST_25  C9   N8   N7   C6     0.00   0.0  0
 F47  CONST_26  C14  C13  C12  C11    0.00   0.0  0
 F47  CONST_27  C14  C15  C16  C11    0.00   0.0  0
 F47  CONST_28  C16  C11  C12  C13    0.00   0.0  0
 F47  CONST_29  C16  C15  C14  C13    0.00   0.0  0
 F47  CONST_30  N4   C1   C2   N3     0.00   0.0  0
 F47  CONST_31  N4   N5   C6   N3     0.00   0.0  0
 F47  CONST_32  C9   N5   C6   N3   180.00   0.0  0
 F47  CONST_33  N8   N7   C6   N3   180.00   0.0  0
 F47  CONST_34  C12  C13  C14  C15    0.00   0.0  0
 F47  CONST_35  C12  C11  C16  C15    0.00   0.0  0
 F47  CONST_37  N8   C9   N5   N4   180.00   0.0  0
 F47  CONST_38  C23  C22  C21  F24  180.00   0.0  0
 F47  CONST_39  C19  C20  C21  F24  180.00   0.0  0
 F47  CONST_40  C10  C9   N8   N7   180.00   0.0  0
 F47  CONST_41  C10  C9   N5   C6   180.00   0.0  0
 F47  CONST_42  C10  C11  C12  C13  180.00   0.0  0
 F47  CONST_43  C10  C11  C16  C15  180.00   0.0  0
 F47  CONST_44  O17  C14  C13  C12  180.00   0.0  0
 F47  CONST_45  C16  C15  C14  O17  180.00   0.0  0
 F47  CONST_46  N4   N5   C9   C10    0.00   0.0  0
 F47  CONST_47  H22  C22  C23  C18  180.00   0.0  0
 F47  CONST_48  H20  C20  C19  C18  180.00   0.0  0
 F47  CONST_49  H2   C2   C1   C18    0.00   0.0  0
 F47  CONST_50  H19  C19  C18  C23  180.00   0.0  0
 F47  CONST_51  H23  C23  C18  C1     0.00   0.0  0
 F47  CONST_52  H13  C13  C12  C11  180.00   0.0  0
 F47  CONST_53  H15  C15  C16  C11  180.00   0.0  0
 F47  CONST_54  H16  C16  C11  C12  180.00   0.0  0
 F47  CONST_55  H12  C12  C13  C14  180.00   0.0  0
 F47  Var_01    C11  C10  C9   N5    67.21  30.0  2
 F47  Var_02    C9   C10  C11  C12   73.59  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
 F47  plan-1  C11  0.020
 F47  plan-1  C13  0.020
 F47  plan-1  C15  0.020
 F47  plan-1  C12  0.020
 F47  plan-1  C14  0.020
 F47  plan-1  O17  0.020
 F47  plan-1  C16  0.020
 F47  plan-1  H12  0.020
 F47  plan-1  H16  0.020
 F47  plan-1  H13  0.020
 F47  plan-1  H15  0.020
 F47  plan-1  C10  0.020
 F47  plan-2  F24  0.020
 F47  plan-2  C18  0.020
 F47  plan-2  C23  0.020
 F47  plan-2  C22  0.020
 F47  plan-2  C1   0.020
 F47  plan-2  C19  0.020
 F47  plan-2  C20  0.020
 F47  plan-2  C21  0.020
 F47  plan-2  H22  0.020
 F47  plan-2  H20  0.020
 F47  plan-2  H23  0.020
 F47  plan-2  H19  0.020
 F47  plan-3  N5   0.020
 F47  plan-3  N7   0.020
 F47  plan-3  C18  0.020
 F47  plan-3  C1   0.020
 F47  plan-3  C2   0.020
 F47  plan-3  C6   0.020
 F47  plan-3  N3   0.020
 F47  plan-3  C9   0.020
 F47  plan-3  N4   0.020
 F47  plan-3  N8   0.020
 F47  plan-3  H2   0.020
 F47  plan-3  C10  0.020

