# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 22:45:38 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cccc(c1)c2nnc3ccc(NC4CCCCC4)nn23
#
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
 VX2  VX2  N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine  ligand  44  26  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VX2
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
 VX2  C1    C  CT    0   1.055  -4.9269  -0.7751   0.3066
 VX2  N2    N  N     0  -0.325  -0.3924   3.7959  -0.0428
 VX2  C3    C  CR16  0  -0.290  -2.7851  -2.0518  -0.0306
 VX2  C4    C  CR16  0  -0.222  -1.4103  -2.0542  -0.2058
 VX2  C5    C  CR16  0  -0.303  -0.6930  -0.8691  -0.2289
 VX2  C9    C  CR56  0   0.456   0.7980   3.2359  -0.0996
 VX2  C10   C  CR16  0  -0.284   2.1098   3.7724  -0.1121
 VX2  C12   C  CR6   0   0.544   2.8680   1.4809  -0.1991
 VX2  C13   C  CH1   0  -0.051   3.7797  -0.8099  -0.2903
 VX2  C2    C  CR6   0  -0.167  -3.4425  -0.8373   0.1206
 VX2  C7    C  CR16  0  -0.319  -2.7357   0.3550   0.0963
 VX2  C11   C  CR16  0  -0.306   3.1366   2.9018  -0.1572
 VX2  C15   C  CH2   0  -0.437   4.9681  -2.9444  -0.8909
 VX2  N1    N  N     0  -0.326  -1.2890   2.8097  -0.0379
 VX2  F1    F  F     0  -0.302  -5.4864  -1.9849   0.3860
 VX2  F2    F  F     0  -0.313  -5.2598  -0.1138   1.4243
 VX2  F3    F  F     0  -0.314  -5.5253  -0.1326  -0.7072
 VX2  C6    C  CR6   0   0.034  -1.3512   0.3545  -0.0780
 VX2  C8    C  CR5   0   0.449  -0.6710   1.6453  -0.0907
 VX2  C14   C  CH2   0  -0.450   5.0611  -1.4223  -0.8470
 VX2  C16   C  CH2   0  -0.431   4.6200  -3.5288   0.4740
 VX2  C17   C  CH2   0  -0.438   3.3454  -2.9044   1.0313
 VX2  C18   C  CH2   0  -0.434   3.4572  -1.3845   1.0902
 VX2  N4    N  N     0  -0.353   1.6578   0.9804  -0.1844
 VX2  N5    N  N     0  -0.403   0.6653   1.8804  -0.1363
 VX2  H3    H  HCR6  0   0.276  -3.3232  -2.9893  -0.0126
 VX2  H4    H  HCR6  0   0.271  -0.8886  -2.9937  -0.3274
 VX2  H5    H  HCR6  0   0.292   0.3775  -0.8983  -0.3630
 VX2  H10   H  HCR6  0   0.303   2.2554   4.8427  -0.0831
 VX2  H13   H  HCH1  0   0.236   2.9577  -1.0603  -0.9708
 VX2  H7    H  HCR6  0   0.275  -3.2488   1.3005   0.2170
 VX2  H11   H  HCR6  0   0.298   4.1624   3.2447  -0.1696
 VX2  H15   H  HCH2  0   0.216   4.2011  -3.2357  -1.6165
 VX2  H15A  H  HCH2  0   0.235   5.9105  -3.3596  -1.2543
 VX2  HN3   H  HNH1  0   0.404   4.8297   1.0245  -0.1749
 VX2  H14   H  HCH2  0   0.243   5.2550  -1.0263  -1.8471
 VX2  H14A  H  HCH2  0   0.222   5.9074  -1.1228  -0.2169
 VX2  H16   H  HCH2  0   0.230   4.5118  -4.6135   0.4020
 VX2  H16A  H  HCH2  0   0.212   5.4451  -3.3436   1.1701
 VX2  H17   H  HCH2  0   0.211   2.4939  -3.1854   0.4008
 VX2  H17A  H  HCH2  0   0.233   3.1316  -3.2987   2.0273
 VX2  H18   H  HCH2  0   0.216   4.2558  -1.1020   1.7850
 VX2  H18A  H  HCH2  0   0.241   2.5318  -0.9483   1.4711
 VX2  N3    N  NH1   0  -0.681   3.9066   0.6350  -0.2769

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
 VX2  F2   C1    single    1.341  0.020  1.341
 VX2  F3   C1    single    1.341  0.020  1.341
 VX2  C1   F1    single    1.335  0.020  1.335
 VX2  C1   C2    single    1.497  0.020  1.497
 VX2  C9   N2    aromatic  1.317  0.020  1.317
 VX2  N2   N1    aromatic  1.333  0.020  1.333
 VX2  C2   C3    aromatic  1.389  0.020  1.389
 VX2  C3   C4    aromatic  1.386  0.020  1.386
 VX2  C3   H3    single    0.930  0.020  1.080
 VX2  C5   C4    aromatic  1.385  0.020  1.385
 VX2  C4   H4    single    0.930  0.020  1.080
 VX2  C6   C5    aromatic  1.398  0.020  1.398
 VX2  C5   H5    single    0.930  0.020  1.080
 VX2  C10  C9    aromatic  1.417  0.020  1.417
 VX2  N5   C9    aromatic  1.362  0.020  1.362
 VX2  C11  C10   aromatic  1.347  0.020  1.347
 VX2  C10  H10   single    0.930  0.020  1.080
 VX2  N3   C12   single    1.342  0.020  1.342
 VX2  C12  C11   aromatic  1.447  0.020  1.447
 VX2  C12  N4    aromatic  1.310  0.020  1.310
 VX2  C18  C13   single    1.530  0.020  1.530
 VX2  C13  C14   single    1.525  0.020  1.525
 VX2  C13  N3    single    1.450  0.020  1.450
 VX2  C13  H13   single    0.970  0.020  1.090
 VX2  C7   C2    aromatic  1.386  0.020  1.386
 VX2  C7   C6    aromatic  1.395  0.020  1.395
 VX2  C7   H7    single    0.930  0.020  1.080
 VX2  C11  H11   single    0.930  0.020  1.080
 VX2  C16  C15   single    1.525  0.020  1.525
 VX2  C15  C14   single    1.526  0.020  1.526
 VX2  C15  H15   single    0.970  0.020  1.090
 VX2  C15  H15A  single    0.970  0.020  1.090
 VX2  C8   N1    aromatic  1.319  0.020  1.319
 VX2  C8   C6    single    1.459  0.020  1.459
 VX2  N5   C8    aromatic  1.358  0.020  1.358
 VX2  N3   HN3   single    0.860  0.020  1.020
 VX2  C14  H14   single    0.970  0.020  1.090
 VX2  C14  H14A  single    0.970  0.020  1.090
 VX2  C17  C16   single    1.525  0.020  1.525
 VX2  C16  H16   single    0.970  0.020  1.090
 VX2  C16  H16A  single    0.970  0.020  1.090
 VX2  C17  C18   single    1.525  0.020  1.525
 VX2  C17  H17   single    0.970  0.020  1.090
 VX2  C17  H17A  single    0.970  0.020  1.090
 VX2  C18  H18   single    0.970  0.020  1.090
 VX2  C18  H18A  single    0.970  0.020  1.090
 VX2  N4   N5    aromatic  1.341  0.020  1.341

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
 VX2  F3    C1   F2   106.44  3.000
 VX2  F3    C1   F1   106.98  3.000
 VX2  F2    C1   F1   107.06  3.000
 VX2  F1    C1   C2   112.65  3.000
 VX2  F3    C1   C2   111.61  3.000
 VX2  F2    C1   C2   111.73  3.000
 VX2  N1    N2   C9   107.08  3.000
 VX2  H3    C3   C2   121.38  3.000
 VX2  H3    C3   C4   119.63  3.000
 VX2  C2    C3   C4   118.99  3.000
 VX2  H4    C4   C5   119.44  3.000
 VX2  H4    C4   C3   119.61  3.000
 VX2  C5    C4   C3   120.95  3.000
 VX2  H5    C5   C6   120.28  3.000
 VX2  H5    C5   C4   119.50  3.000
 VX2  C6    C5   C4   120.21  3.000
 VX2  N5    C9   C10  117.81  3.000
 VX2  N5    C9   N2   109.65  3.000
 VX2  C10   C9   N2   132.54  3.000
 VX2  H10   C10  C11  122.57  3.000
 VX2  H10   C10  C9   119.96  3.000
 VX2  C11   C10  C9   117.47  3.000
 VX2  N4    C12  N3   118.36  3.000
 VX2  N4    C12  C11  123.13  3.000
 VX2  N3    C12  C11  118.50  3.000
 VX2  H13   C13  C18  108.44  3.000
 VX2  H13   C13  C14  108.16  3.000
 VX2  C18   C13  C14  110.83  3.000
 VX2  H13   C13  N3   107.39  3.000
 VX2  C14   C13  N3   109.26  3.000
 VX2  C18   C13  N3   112.60  3.000
 VX2  C7    C2   C3   120.58  3.000
 VX2  C7    C2   C1   118.16  3.000
 VX2  C3    C2   C1   121.26  3.000
 VX2  H7    C7   C6   118.98  3.000
 VX2  H7    C7   C2   120.51  3.000
 VX2  C6    C7   C2   120.51  3.000
 VX2  H11   C11  C12  119.15  3.000
 VX2  H11   C11  C10  121.23  3.000
 VX2  C12   C11  C10  119.62  3.000
 VX2  H15A  C15  H15  106.43  3.000
 VX2  H15A  C15  C16  110.43  3.000
 VX2  H15   C15  C16  109.34  3.000
 VX2  H15A  C15  C14  109.65  3.000
 VX2  H15   C15  C14  109.09  3.000
 VX2  C16   C15  C14  111.74  3.000
 VX2  C8    N1   N2   109.74  3.000
 VX2  C8    C6   C7   117.60  3.000
 VX2  C8    C6   C5   123.64  3.000
 VX2  C7    C6   C5   118.76  3.000
 VX2  N5    C8   C6   127.76  3.000
 VX2  N5    C8   N1   108.04  3.000
 VX2  C6    C8   N1   124.19  3.000
 VX2  H14A  C14  H14  106.85  3.000
 VX2  H14A  C14  C15  109.63  3.000
 VX2  H14   C14  C15  110.23  3.000
 VX2  H14A  C14  C13  109.21  3.000
 VX2  H14   C14  C13  109.73  3.000
 VX2  C15   C14  C13  111.09  3.000
 VX2  H16A  C16  H16  106.52  3.000
 VX2  H16A  C16  C17  109.16  3.000
 VX2  H16   C16  C17  110.36  3.000
 VX2  H16A  C16  C15  109.40  3.000
 VX2  H16   C16  C15  110.12  3.000
 VX2  C17   C16  C15  111.16  3.000
 VX2  H17A  C17  H17  106.25  3.000
 VX2  H17A  C17  C18  109.81  3.000
 VX2  H17   C17  C18  109.55  3.000
 VX2  H17A  C17  C16  110.43  3.000
 VX2  H17   C17  C16  109.52  3.000
 VX2  C18   C17  C16  111.15  3.000
 VX2  H18A  C18  H18  107.07  3.000
 VX2  H18A  C18  C17  110.46  3.000
 VX2  H18   C18  C17  109.57  3.000
 VX2  H18A  C18  C13  110.09  3.000
 VX2  H18   C18  C13  108.77  3.000
 VX2  C17   C18  C13  110.80  3.000
 VX2  N5    N4   C12  115.34  3.000
 VX2  N4    N5   C8   127.86  3.000
 VX2  N4    N5   C9   126.64  3.000
 VX2  C8    N5   C9   105.50  3.000
 VX2  HN3   N3   C13  117.80  3.000
 VX2  HN3   N3   C12  117.38  3.000
 VX2  C13   N3   C12  124.11  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
 VX2  CONST_01  C11  C10  C9   N2   180.00   0.0  0
 VX2  CONST_02  C8   N5   C9   N2     0.00   0.0  0
 VX2  CONST_03  N4   N5   C9   N2   180.00   0.0  0
 VX2  CONST_04  C6   C8   N1   N2   180.00   0.0  0
 VX2  CONST_05  N5   C8   N1   N2     0.00   0.0  0
 VX2  CONST_06  C6   C7   C2   C3     0.00   0.0  0
 VX2  CONST_07  C6   C5   C4   C3     0.00   0.0  0
 VX2  CONST_08  C7   C2   C3   C4     0.00   0.0  0
 VX2  CONST_09  C7   C6   C5   C4     0.00   0.0  0
 VX2  CONST_10  C8   C6   C5   C4   180.00   0.0  0
 VX2  CONST_11  C2   C3   C4   C5     0.00   0.0  0
 VX2  CONST_12  C2   C7   C6   C5     0.00   0.0  0
 VX2  CONST_13  N1   C8   C6   C5   180.00   0.0  0
 VX2  CONST_14  N5   C8   C6   C5     0.00   0.0  0
 VX2  CONST_15  C8   N1   N2   C9     0.00   0.0  0
 VX2  CONST_16  C12  C11  C10  C9     0.00   0.0  0
 VX2  CONST_17  N1   C8   N5   C9     0.00   0.0  0
 VX2  CONST_18  C6   C8   N5   C9   180.00   0.0  0
 VX2  CONST_19  C12  N4   N5   C9     0.00   0.0  0
 VX2  CONST_20  N1   N2   C9   C10  180.00   0.0  0
 VX2  CONST_21  C8   N5   C9   C10  180.00   0.0  0
 VX2  CONST_22  N4   N5   C9   C10    0.00   0.0  0
 VX2  CONST_23  N4   C12  C11  C10    0.00   0.0  0
 VX2  CONST_24  C8   N5   N4   C12  180.00   0.0  0
 VX2  CONST_25  C8   C6   C7   C2   180.00   0.0  0
 VX2  CONST_26  N1   C8   C6   C7     0.00   0.0  0
 VX2  CONST_27  N5   C8   C6   C7   180.00   0.0  0
 VX2  CONST_28  N5   C9   C10  C11    0.00   0.0  0
 VX2  CONST_29  N5   N4   C12  C11    0.00   0.0  0
 VX2  CONST_30  N5   C9   N2   N1     0.00   0.0  0
 VX2  CONST_31  N4   N5   C8   N1   180.00   0.0  0
 VX2  CONST_32  N4   N5   C8   C6     0.00   0.0  0
 VX2  CONST_33  C4   C3   C2   C1   180.00   0.0  0
 VX2  CONST_34  C6   C7   C2   C1   180.00   0.0  0
 VX2  CONST_35  N3   C12  C11  C10  180.00   0.0  0
 VX2  CONST_36  N5   N4   C12  N3   180.00   0.0  0
 VX2  CONST_37  C11  C12  N3   C13  180.00   0.0  0
 VX2  CONST_38  N4   C12  N3   C13    0.00   0.0  0
 VX2  CONST_39  H10  C10  C9   N2     0.00   0.0  0
 VX2  CONST_40  H7   C7   C2   C3   180.00   0.0  0
 VX2  CONST_41  H5   C5   C4   C3   180.00   0.0  0
 VX2  CONST_42  H3   C3   C4   C5   180.00   0.0  0
 VX2  CONST_43  H11  C11  C10  C9   180.00   0.0  0
 VX2  CONST_44  H4   C4   C3   C2   180.00   0.0  0
 VX2  CONST_45  HN3  N3   C12  C11    0.00   0.0  0
 VX2  Var_01    C16  C17  C18  C13   56.57  30.0  1
 VX2  Var_02    C16  C15  C14  C13  -54.94  30.0  1
 VX2  Var_03    C18  C17  C16  C15  -55.36  30.0  1
 VX2  Var_04    C17  C16  C15  C14   54.59  30.0  1
 VX2  Var_05    F2   C1   C2   C3   124.29  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 VX2  chir_01  C13  C18  C14  N3  positiv

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
 VX2  plan-1  C1   0.020
 VX2  plan-1  C3   0.020
 VX2  plan-1  C4   0.020
 VX2  plan-1  C5   0.020
 VX2  plan-1  C2   0.020
 VX2  plan-1  C7   0.020
 VX2  plan-1  C6   0.020
 VX2  plan-1  C8   0.020
 VX2  plan-1  H3   0.020
 VX2  plan-1  H4   0.020
 VX2  plan-1  H5   0.020
 VX2  plan-1  H7   0.020
 VX2  plan-2  N2   0.020
 VX2  plan-2  C9   0.020
 VX2  plan-2  C10  0.020
 VX2  plan-2  C12  0.020
 VX2  plan-2  C11  0.020
 VX2  plan-2  N1   0.020
 VX2  plan-2  C6   0.020
 VX2  plan-2  C8   0.020
 VX2  plan-2  N4   0.020
 VX2  plan-2  N5   0.020
 VX2  plan-2  H10  0.020
 VX2  plan-2  H11  0.020
 VX2  plan-2  N3   0.020
 VX2  plan-3  C12  0.020
 VX2  plan-3  C13  0.020
 VX2  plan-3  HN3  0.020
 VX2  plan-3  N3   0.020

