# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 08:07:06 2022
#   Inital geometry file: a 91 line input string
#   Ligand name: 7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(Cc2cnn(c2)c3ccc(F)cc3)c4[nH]nnc4n1
#
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
 XRV  XRV  7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine  ligand  35  23  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XRV
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
 XRV  C13  C  CR6   0   0.524  -2.4074  25.4082  -26.6782
 XRV  C15  C  CR16  0  -0.280  -2.3263  23.0310  -26.5232
 XRV  C11  C  CR16  0  -0.292  -3.2150  24.3393  -24.7063
 XRV  C12  C  CR16  0  -0.404  -2.9796  25.5018  -25.4248
 XRV  F    F  F     0  -0.312  -2.1645  26.5293  -27.3726
 XRV  C14  C  CR16  0  -0.401  -2.0739  24.1900  -27.2379
 XRV  C10  C  CR6   0   0.365  -2.8944  23.1033  -25.2561
 XRV  N3   N  NR5   0  -0.400  -3.1373  21.9179  -24.5350
 XRV  N2   N  N     0  -0.274  -2.3726  20.8434  -24.7340
 XRV  C8   C  CR15  0  -0.057  -2.8498  19.9200  -23.9280
 XRV  C9   C  CR15  0   0.015  -4.1023  21.6898  -23.6126
 XRV  C7   C  CR5   0  -0.121  -3.9502  20.3951  -23.1846
 XRV  C6   C  CH2   0  -0.630  -4.7902  19.6626  -22.1851
 XRV  C5   C  CR6   0   0.246  -5.5783  18.5569  -22.8311
 XRV  C1   C  CR16  0  -0.448  -6.8346  18.7416  -23.3417
 XRV  C4   C  CR56  0   0.210  -5.0759  17.2554  -22.9964
 XRV  N4   N  NR15  0  -0.528  -3.9402  16.5984  -22.6676
 XRV  N5   N  N     0  -0.061  -3.9959  15.3425  -23.0669
 XRV  N6   N  N     0  -0.340  -5.1208  15.1255  -23.6505
 XRV  C3   C  CR56  0   0.273  -5.8366  16.2821  -23.6350
 XRV  N1   N  N     0  -0.481  -7.0620  16.4626  -24.1337
 XRV  C2   C  CR6   0   0.459  -7.5488  17.6801  -23.9868
 XRV  N7   N  NH2   0  -0.836  -8.7752  17.9454  -24.5114
 XRV  H1   H  HCR6  0   0.284  -2.0814  22.0717  -26.9562
 XRV  H2   H  HCR6  0   0.288  -3.6340  24.4129  -23.7114
 XRV  H3   H  HCR6  0   0.287  -3.2254  26.4663  -25.0007
 XRV  H4   H  HCR6  0   0.286  -1.6316  24.1414  -28.2241
 XRV  H5   H  HCR5  0   0.265  -2.3930  18.9417  -23.8953
 XRV  H6   H  HCR5  0   0.300  -4.8305  22.4374  -23.3421
 XRV  H7   H  HCH2  0   0.282  -4.1605  19.2509  -21.3925
 XRV  H8   H  HCH2  0   0.287  -5.4770  20.3614  -21.7064
 XRV  H9   H  HCR6  0   0.275  -7.3064  19.7137  -23.2620
 XRV  H10  H  HNR5  0   0.436  -3.1193  16.9308  -22.1816
 XRV  H11  H  HNH2  0   0.386  -9.3519  17.1539  -24.7449
 XRV  H12  H  HNH2  0   0.395  -9.2789  18.7469  -24.1713

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
 XRV  F    C13  single    1.341  0.020  1.341
 XRV  C14  C13  aromatic  1.381  0.020  1.381
 XRV  C14  C15  aromatic  1.385  0.020  1.385
 XRV  C13  C12  aromatic  1.381  0.020  1.381
 XRV  C15  C10  aromatic  1.391  0.020  1.391
 XRV  C12  C11  aromatic  1.387  0.020  1.387
 XRV  C10  C11  aromatic  1.390  0.020  1.390
 XRV  C10  N3   single    1.409  0.020  1.409
 XRV  N2   N3   aromatic  1.334  0.020  1.334
 XRV  N2   C8   aromatic  1.315  0.020  1.315
 XRV  N3   C9   aromatic  1.354  0.020  1.354
 XRV  N7   C2   single    1.360  0.020  1.360
 XRV  C8   C7   aromatic  1.410  0.020  1.410
 XRV  N1   C2   aromatic  1.319  0.020  1.319
 XRV  N1   C3   aromatic  1.335  0.020  1.335
 XRV  C2   C1   aromatic  1.433  0.020  1.433
 XRV  C3   N6   aromatic  1.360  0.020  1.360
 XRV  C3   C4   aromatic  1.391  0.020  1.391
 XRV  N6   N5   aromatic  1.286  0.020  1.286
 XRV  C9   C7   aromatic  1.372  0.020  1.372
 XRV  C1   C5   aromatic  1.369  0.020  1.369
 XRV  C7   C6   single    1.497  0.020  1.497
 XRV  C4   C5   aromatic  1.405  0.020  1.405
 XRV  C4   N4   aromatic  1.353  0.020  1.353
 XRV  N5   N4   aromatic  1.319  0.020  1.319
 XRV  C5   C6   single    1.504  0.020  1.504
 XRV  C15  H1   single    0.930  0.020  1.080
 XRV  C11  H2   single    0.930  0.020  1.080
 XRV  C12  H3   single    0.930  0.020  1.080
 XRV  C14  H4   single    0.930  0.020  1.080
 XRV  C8   H5   single    0.930  0.020  1.080
 XRV  C9   H6   single    0.930  0.020  1.080
 XRV  C6   H7   single    0.970  0.020  1.090
 XRV  C6   H8   single    0.970  0.020  1.090
 XRV  C1   H9   single    0.930  0.020  1.080
 XRV  N4   H10  single    0.860  0.020  1.020
 XRV  N7   H11  single    0.890  0.020  1.040
 XRV  N7   H12  single    0.890  0.020  1.040

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
 XRV  C14  C13  F    118.92  3.000
 XRV  C14  C13  C12  121.84  3.000
 XRV  F    C13  C12  119.24  3.000
 XRV  H1   C15  C10  120.25  3.000
 XRV  H1   C15  C14  119.66  3.000
 XRV  C10  C15  C14  120.08  3.000
 XRV  H2   C11  C10  120.89  3.000
 XRV  H2   C11  C12  119.02  3.000
 XRV  C10  C11  C12  120.08  3.000
 XRV  H3   C12  C11  120.37  3.000
 XRV  H3   C12  C13  120.69  3.000
 XRV  C11  C12  C13  118.93  3.000
 XRV  H4   C14  C15  120.48  3.000
 XRV  H4   C14  C13  120.51  3.000
 XRV  C15  C14  C13  119.01  3.000
 XRV  N3   C10  C11  120.40  3.000
 XRV  N3   C10  C15  119.55  3.000
 XRV  C11  C10  C15  120.05  3.000
 XRV  C9   N3   N2   111.99  3.000
 XRV  C9   N3   C10  127.82  3.000
 XRV  N2   N3   C10  120.19  3.000
 XRV  C8   N2   N3   105.44  3.000
 XRV  H5   C8   C7   128.25  3.000
 XRV  H5   C8   N2   120.07  3.000
 XRV  C7   C8   N2   111.69  3.000
 XRV  H6   C9   C7   130.61  3.000
 XRV  H6   C9   N3   122.37  3.000
 XRV  C7   C9   N3   107.00  3.000
 XRV  C6   C7   C9   127.43  3.000
 XRV  C6   C7   C8   128.67  3.000
 XRV  C9   C7   C8   103.88  3.000
 XRV  H8   C6   H7   106.61  3.000
 XRV  H8   C6   C5   109.25  3.000
 XRV  H7   C6   C5   109.67  3.000
 XRV  H8   C6   C7   109.45  3.000
 XRV  H7   C6   C7   110.20  3.000
 XRV  C5   C6   C7   111.54  3.000
 XRV  C4   C5   C1   114.16  3.000
 XRV  C4   C5   C6   122.99  3.000
 XRV  C1   C5   C6   122.83  3.000
 XRV  H9   C1   C2   118.73  3.000
 XRV  H9   C1   C5   119.56  3.000
 XRV  C2   C1   C5   121.71  3.000
 XRV  C3   C4   N4   103.35  3.000
 XRV  N4   C4   C5   136.19  3.000
 XRV  C3   C4   C5   120.46  3.000
 XRV  H10  N4   N5   119.55  3.000
 XRV  H10  N4   C4   129.75  3.000
 XRV  N5   N4   C4   110.70  3.000
 XRV  N6   N5   N4   109.57  3.000
 XRV  C3   N6   N5   108.16  3.000
 XRV  N1   C3   N6   126.41  3.000
 XRV  N6   C3   C4   108.21  3.000
 XRV  N1   C3   C4   125.38  3.000
 XRV  C2   N1   C3   114.94  3.000
 XRV  N7   C2   N1   118.01  3.000
 XRV  N1   C2   C1   123.36  3.000
 XRV  N7   C2   C1   118.60  3.000
 XRV  H12  N7   H11  114.71  3.000
 XRV  H12  N7   C2   118.46  3.000
 XRV  H11  N7   C2   116.92  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
 XRV  CONST_01  C10  C15  C14  C13    0.00   0.0  0
 XRV  CONST_02  C10  C11  C12  C13    0.00   0.0  0
 XRV  CONST_03  C12  C13  C14  C15    0.00   0.0  0
 XRV  CONST_04  C12  C11  C10  C15    0.00   0.0  0
 XRV  CONST_07  C14  C13  C12  C11    0.00   0.0  0
 XRV  CONST_08  C14  C15  C10  C11    0.00   0.0  0
 XRV  CONST_11  N3   C10  C11  C12  180.00   0.0  0
 XRV  CONST_12  N3   C10  C15  C14  180.00   0.0  0
 XRV  CONST_13  C8   N2   N3   C10  180.00   0.0  0
 XRV  CONST_14  C7   C9   N3   C10  180.00   0.0  0
 XRV  CONST_15  C7   C8   N2   N3     0.00   0.0  0
 XRV  CONST_16  C8   C7   C9   N3     0.00   0.0  0
 XRV  CONST_17  C7   C9   N3   N2     0.00   0.0  0
 XRV  CONST_18  C9   C7   C8   N2     0.00   0.0  0
 XRV  CONST_19  C9   N3   N2   C8     0.00   0.0  0
 XRV  CONST_20  N1   C2   C1   C5     0.00   0.0  0
 XRV  CONST_21  N1   C3   C4   C5     0.00   0.0  0
 XRV  CONST_22  N6   C3   C4   C5   180.00   0.0  0
 XRV  CONST_23  N5   N4   C4   C5   180.00   0.0  0
 XRV  CONST_24  C3   N1   C2   C1     0.00   0.0  0
 XRV  CONST_25  C3   C4   C5   C1     0.00   0.0  0
 XRV  CONST_26  N4   C4   C5   C1   180.00   0.0  0
 XRV  CONST_27  C2   N1   C3   C4     0.00   0.0  0
 XRV  CONST_28  N5   N6   C3   C4     0.00   0.0  0
 XRV  CONST_29  C2   C1   C5   C4     0.00   0.0  0
 XRV  CONST_30  N6   N5   N4   C4     0.00   0.0  0
 XRV  CONST_31  N1   C3   C4   N4   180.00   0.0  0
 XRV  CONST_32  N6   C3   C4   N4     0.00   0.0  0
 XRV  CONST_33  C3   N6   N5   N4     0.00   0.0  0
 XRV  CONST_34  N1   C3   N6   N5   180.00   0.0  0
 XRV  CONST_35  C3   C4   N4   N5     0.00   0.0  0
 XRV  CONST_36  C2   N1   C3   N6   180.00   0.0  0
 XRV  CONST_37  F    C13  C14  C15  180.00   0.0  0
 XRV  CONST_38  F    C13  C12  C11  180.00   0.0  0
 XRV  CONST_39  C6   C7   C9   N3   180.00   0.0  0
 XRV  CONST_40  C6   C7   C8   N2   180.00   0.0  0
 XRV  CONST_41  C2   C1   C5   C6   180.00   0.0  0
 XRV  CONST_42  C3   C4   C5   C6   180.00   0.0  0
 XRV  CONST_43  N4   C4   C5   C6     0.00   0.0  0
 XRV  CONST_44  N7   C2   C1   C5   180.00   0.0  0
 XRV  CONST_45  N7   C2   N1   C3   180.00   0.0  0
 XRV  CONST_46  H1   C15  C14  C13  180.00   0.0  0
 XRV  CONST_47  H2   C11  C12  C13  180.00   0.0  0
 XRV  CONST_48  H4   C14  C13  C12  180.00   0.0  0
 XRV  CONST_49  H3   C12  C13  C14  180.00   0.0  0
 XRV  CONST_50  H6   C9   N3   C10    0.00   0.0  0
 XRV  CONST_51  H5   C8   N2   N3   180.00   0.0  0
 XRV  CONST_52  H10  N4   C4   C5     0.00   0.0  0
 XRV  CONST_53  H9   C1   C5   C4   180.00   0.0  0
 XRV  Var_01    C5   C6   C7   C8   -66.07  30.0  2
 XRV  Var_02    C1   C5   C6   C7   -90.07  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
 XRV  plan-1  C10  0.020
 XRV  plan-1  N3   0.020
 XRV  plan-1  N2   0.020
 XRV  plan-1  C8   0.020
 XRV  plan-1  C9   0.020
 XRV  plan-1  C7   0.020
 XRV  plan-1  C6   0.020
 XRV  plan-1  H5   0.020
 XRV  plan-1  H6   0.020
 XRV  plan-2  C13  0.020
 XRV  plan-2  C15  0.020
 XRV  plan-2  C11  0.020
 XRV  plan-2  C12  0.020
 XRV  plan-2  F    0.020
 XRV  plan-2  C14  0.020
 XRV  plan-2  C10  0.020
 XRV  plan-2  N3   0.020
 XRV  plan-2  H1   0.020
 XRV  plan-2  H2   0.020
 XRV  plan-2  H3   0.020
 XRV  plan-2  H4   0.020
 XRV  plan-3  C6   0.020
 XRV  plan-3  C5   0.020
 XRV  plan-3  C1   0.020
 XRV  plan-3  C4   0.020
 XRV  plan-3  N4   0.020
 XRV  plan-3  N5   0.020
 XRV  plan-3  N6   0.020
 XRV  plan-3  C3   0.020
 XRV  plan-3  N1   0.020
 XRV  plan-3  C2   0.020
 XRV  plan-3  N7   0.020
 XRV  plan-3  H9   0.020
 XRV  plan-3  H10  0.020
 XRV  plan-4  C2   0.020
 XRV  plan-4  N7   0.020
 XRV  plan-4  H11  0.020
 XRV  plan-4  H12  0.020

