# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 20:18:39 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(OCc2cc(ccc2Cl)c3cccc(F)c3)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
 JXP  JXP  7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine  ligand  39  26  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JXP
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
 JXP  C13  C   CR6   0   0.104  -3.6752  -0.2764   0.0551
 JXP  C18  C   CR16  0  -0.477  -3.3238  -1.4514   0.7203
 JXP  C17  C   CR6   0   0.550  -4.1698  -2.5399   0.6559
 JXP  C16  C   CR16  0  -0.419  -5.3597  -2.5177  -0.0454
 JXP  C15  C   CR16  0  -0.224  -5.7038  -1.3454  -0.7039
 JXP  C11  C   CR16  0  -0.176  -2.4759   3.2882   0.2485
 JXP  C12  C   CR6   0  -0.114  -1.1051   3.1034   0.1982
 JXP  F    F   F     0  -0.315  -3.8245  -3.6603   1.3102
 JXP  O    O   O2    0  -0.466   1.2787   0.3164  -0.0389
 JXP  CL   CL  CL    0  -0.117  -0.0720   4.4946   0.2579
 JXP  C1   C   CR16  0  -0.527   3.6454   0.8186  -0.0325
 JXP  N1   N   N     0  -0.490   5.2628  -0.9961  -0.1290
 JXP  C2   C   CR6   0   0.459   4.9776   0.2903  -0.0635
 JXP  N2   N   NR15  0  -0.511   2.1749  -2.5506  -0.1728
 JXP  C3   C   CR56  0   0.255   4.1974  -1.8033  -0.1564
 JXP  N3   N   N     0  -0.059   2.9951  -3.5802  -0.2265
 JXP  C4   C   CR56  0   0.180   2.8721  -1.3960  -0.1270
 JXP  N4   N   N     0  -0.341   4.2117  -3.1618  -0.2181
 JXP  C5   C   CR6   0   0.527   2.5645  -0.0246  -0.0632
 JXP  C7   C   CR6   0   0.151  -0.5414   1.8340   0.1012
 JXP  C8   C   CR16  0  -0.389  -1.4020   0.7453   0.0555
 JXP  C9   C   CR6   0   0.127  -2.7867   0.9016   0.1053
 JXP  C10  C   CR16  0  -0.330  -3.3133   2.1871   0.2018
 JXP  C14  C   CR16  0  -0.318  -4.8748  -0.2348  -0.6567
 JXP  H1   H   HCR6  0   0.277  -2.4133  -1.5125   1.3034
 JXP  H2   H   HCR6  0   0.283  -5.9988  -3.3899  -0.0779
 JXP  H3   H   HCR6  0   0.272  -6.6267  -1.3034  -1.2669
 JXP  H4   H   HCR6  0   0.286  -2.8876   4.2846   0.3335
 JXP  H5   H   HCR6  0   0.305   3.5244   1.8921   0.0190
 JXP  H6   H   HNR5  0   0.434   1.1773  -2.7036  -0.1708
 JXP  H7   H   HNH2  0   0.398   5.8473   2.1355  -0.1910
 JXP  H8   H   HNH2  0   0.390   6.9271   0.8246  -0.2183
 JXP  H9   H   HCH2  0   0.265   1.4071   2.1321   0.9349
 JXP  H10  H   HCH2  0   0.266   1.3490   2.2224  -0.8296
 JXP  H11  H   HCR6  0   0.259  -0.9911  -0.2501  -0.0429
 JXP  H12  H   HCR6  0   0.269  -4.3830   2.3377   0.2624
 JXP  H13  H   HCR6  0   0.262  -5.1542   0.6610  -1.1958
 JXP  C6   C   CH2   0  -0.209   0.9522   1.6890   0.0417
 JXP  N5   N   NH2   0  -0.837   6.0111   1.1662   0.0194

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
 JXP  F    C17  single    1.343  0.020  1.343
 JXP  C17  C16  aromatic  1.381  0.020  1.381
 JXP  C17  C18  aromatic  1.380  0.020  1.380
 JXP  C16  C15  aromatic  1.388  0.020  1.388
 JXP  C18  C13  aromatic  1.395  0.020  1.395
 JXP  C15  C14  aromatic  1.387  0.020  1.387
 JXP  C13  C14  aromatic  1.395  0.020  1.395
 JXP  C13  C9   single    1.476  0.020  1.476
 JXP  N2   N3   aromatic  1.317  0.020  1.317
 JXP  N2   C4   aromatic  1.350  0.020  1.350
 JXP  N3   N4   aromatic  1.287  0.020  1.287
 JXP  C4   C5   aromatic  1.407  0.020  1.407
 JXP  C4   C3   aromatic  1.387  0.020  1.387
 JXP  N4   C3   aromatic  1.360  0.020  1.360
 JXP  C8   C9   aromatic  1.394  0.020  1.394
 JXP  C8   C7   aromatic  1.389  0.020  1.389
 JXP  O    C5   single    1.330  0.020  1.330
 JXP  O    C6   single    1.413  0.020  1.413
 JXP  C5   C1   aromatic  1.371  0.020  1.371
 JXP  C3   N1   aromatic  1.337  0.020  1.337
 JXP  C9   C10  aromatic  1.393  0.020  1.393
 JXP  C1   C2   aromatic  1.434  0.020  1.434
 JXP  N1   C2   aromatic  1.319  0.020  1.319
 JXP  C6   C7   single    1.502  0.020  1.502
 JXP  C2   N5   single    1.357  0.020  1.357
 JXP  C7   C12  aromatic  1.392  0.020  1.392
 JXP  C10  C11  aromatic  1.384  0.020  1.384
 JXP  C12  C11  aromatic  1.384  0.020  1.384
 JXP  C12  CL   single    1.734  0.020  1.734
 JXP  C18  H1   single    0.930  0.020  1.080
 JXP  C16  H2   single    0.930  0.020  1.080
 JXP  C15  H3   single    0.930  0.020  1.080
 JXP  C11  H4   single    0.930  0.020  1.080
 JXP  C1   H5   single    0.930  0.020  1.080
 JXP  N2   H6   single    0.860  0.020  1.020
 JXP  N5   H7   single    0.890  0.020  1.040
 JXP  N5   H8   single    0.890  0.020  1.040
 JXP  C6   H9   single    0.970  0.020  1.090
 JXP  C6   H10  single    0.970  0.020  1.090
 JXP  C8   H11  single    0.930  0.020  1.080
 JXP  C10  H12  single    0.930  0.020  1.080
 JXP  C14  H13  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
 JXP  C14  C13  C9   120.72  3.000
 JXP  C9   C13  C18  120.28  3.000
 JXP  C14  C13  C18  119.00  3.000
 JXP  H1   C18  C17  119.73  3.000
 JXP  H1   C18  C13  121.07  3.000
 JXP  C17  C18  C13  119.18  3.000
 JXP  F    C17  C16  118.84  3.000
 JXP  C16  C17  C18  122.62  3.000
 JXP  F    C17  C18  118.54  3.000
 JXP  H2   C16  C15  121.35  3.000
 JXP  H2   C16  C17  120.74  3.000
 JXP  C15  C16  C17  117.91  3.000
 JXP  H3   C15  C14  119.78  3.000
 JXP  H3   C15  C16  119.42  3.000
 JXP  C14  C15  C16  120.80  3.000
 JXP  H4   C11  C10  120.36  3.000
 JXP  H4   C11  C12  120.19  3.000
 JXP  C10  C11  C12  119.45  3.000
 JXP  C7   C12  CL   119.52  3.000
 JXP  CL   C12  C11  118.80  3.000
 JXP  C7   C12  C11  121.69  3.000
 JXP  C6   O    C5   118.25  3.000
 JXP  H5   C1   C5   121.55  3.000
 JXP  H5   C1   C2   118.08  3.000
 JXP  C5   C1   C2   120.37  3.000
 JXP  C3   N1   C2   114.67  3.000
 JXP  N5   C2   N1   117.89  3.000
 JXP  N5   C2   C1   117.94  3.000
 JXP  N1   C2   C1   124.15  3.000
 JXP  H6   N2   C4   129.81  3.000
 JXP  H6   N2   N3   119.80  3.000
 JXP  C4   N2   N3   110.39  3.000
 JXP  N4   C3   C4   107.72  3.000
 JXP  N4   C3   N1   126.56  3.000
 JXP  C4   C3   N1   125.72  3.000
 JXP  N4   N3   N2   109.53  3.000
 JXP  C5   C4   C3   119.75  3.000
 JXP  C3   C4   N2   103.99  3.000
 JXP  C5   C4   N2   136.26  3.000
 JXP  N3   N4   C3   108.37  3.000
 JXP  C4   C5   C1   115.34  3.000
 JXP  C1   C5   O    127.14  3.000
 JXP  C4   C5   O    117.51  3.000
 JXP  C8   C7   C6   122.64  3.000
 JXP  C6   C7   C12  119.57  3.000
 JXP  C8   C7   C12  117.79  3.000
 JXP  H11  C8   C9   118.93  3.000
 JXP  H11  C8   C7   119.29  3.000
 JXP  C9   C8   C7   121.76  3.000
 JXP  C10  C9   C8   118.78  3.000
 JXP  C10  C9   C13  120.75  3.000
 JXP  C8   C9   C13  120.46  3.000
 JXP  H12  C10  C9   120.41  3.000
 JXP  H12  C10  C11  119.05  3.000
 JXP  C9   C10  C11  120.53  3.000
 JXP  H13  C14  C15  119.44  3.000
 JXP  H13  C14  C13  120.05  3.000
 JXP  C15  C14  C13  120.49  3.000
 JXP  H10  C6   H9   107.51  3.000
 JXP  H10  C6   C7   110.15  3.000
 JXP  H9   C6   C7   109.97  3.000
 JXP  H10  C6   O    110.10  3.000
 JXP  H9   C6   O    110.08  3.000
 JXP  C7   C6   O    109.02  3.000
 JXP  H8   N5   H7   115.23  3.000
 JXP  H8   N5   C2   117.37  3.000
 JXP  H7   N5   C2   119.04  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
 JXP  CONST_01  C16  C17  C18  C13     0.00   0.0  0
 JXP  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 JXP  CONST_03  C7   C8   C9   C13   180.00   0.0  0
 JXP  CONST_04  C11  C10  C9   C13   180.00   0.0  0
 JXP  CONST_05  C15  C16  C17  C18     0.00   0.0  0
 JXP  CONST_06  C15  C14  C13  C18     0.00   0.0  0
 JXP  CONST_09  C14  C15  C16  C17     0.00   0.0  0
 JXP  CONST_10  C14  C13  C18  C17     0.00   0.0  0
 JXP  CONST_11  C9   C13  C18  C17   180.00   0.0  0
 JXP  CONST_12  C9   C13  C14  C15   180.00   0.0  0
 JXP  CONST_13  C8   C9   C10  C11     0.00   0.0  0
 JXP  CONST_14  C8   C7   C12  C11     0.00   0.0  0
 JXP  CONST_15  C9   C8   C7   C12     0.00   0.0  0
 JXP  CONST_16  C9   C10  C11  C12     0.00   0.0  0
 JXP  CONST_17  N2   C4   C5   C1    180.00   0.0  0
 JXP  CONST_18  C3   C4   C5   C1      0.00   0.0  0
 JXP  CONST_19  C3   N1   C2   C1      0.00   0.0  0
 JXP  CONST_20  N2   C4   C3   N1    180.00   0.0  0
 JXP  CONST_21  C5   C4   C3   N1      0.00   0.0  0
 JXP  CONST_22  N3   N4   C3   N1    180.00   0.0  0
 JXP  CONST_23  C5   C1   C2   N1      0.00   0.0  0
 JXP  CONST_24  C4   C5   C1   C2      0.00   0.0  0
 JXP  CONST_25  C4   C3   N1   C2      0.00   0.0  0
 JXP  CONST_26  N4   C3   N1   C2    180.00   0.0  0
 JXP  CONST_27  C3   N4   N3   N2      0.00   0.0  0
 JXP  CONST_28  N4   C3   C4   N2      0.00   0.0  0
 JXP  CONST_29  N3   N2   C4   C3      0.00   0.0  0
 JXP  CONST_30  C5   C4   N2   N3    180.00   0.0  0
 JXP  CONST_31  C4   C3   N4   N3      0.00   0.0  0
 JXP  CONST_32  N4   N3   N2   C4      0.00   0.0  0
 JXP  CONST_33  C5   C4   C3   N4    180.00   0.0  0
 JXP  CONST_34  C10  C9   C8   C7      0.00   0.0  0
 JXP  CONST_35  C10  C11  C12  C7      0.00   0.0  0
 JXP  CONST_38  F    C17  C18  C13   180.00   0.0  0
 JXP  CONST_39  F    C17  C16  C15   180.00   0.0  0
 JXP  CONST_40  C6   C7   C12  C11   180.00   0.0  0
 JXP  CONST_41  N2   C4   C5   O       0.00   0.0  0
 JXP  CONST_42  C3   C4   C5   O     180.00   0.0  0
 JXP  CONST_43  C2   C1   C5   O     180.00   0.0  0
 JXP  CONST_44  C8   C7   C12  CL    180.00   0.0  0
 JXP  CONST_45  C10  C11  C12  CL    180.00   0.0  0
 JXP  CONST_46  N5   C2   N1   C3    180.00   0.0  0
 JXP  CONST_47  N5   C2   C1   C5    180.00   0.0  0
 JXP  CONST_48  C9   C8   C7   C6    180.00   0.0  0
 JXP  CONST_49  H3   C15  C14  C13   180.00   0.0  0
 JXP  CONST_50  H11  C8   C9   C13     0.00   0.0  0
 JXP  CONST_51  H12  C10  C9   C13     0.00   0.0  0
 JXP  CONST_52  H2   C16  C17  C18   180.00   0.0  0
 JXP  CONST_53  H13  C14  C13  C18   180.00   0.0  0
 JXP  CONST_54  H1   C18  C17  C16   180.00   0.0  0
 JXP  CONST_55  H5   C1   C2   N1    180.00   0.0  0
 JXP  CONST_56  H6   N2   C4   C3    180.00   0.0  0
 JXP  CONST_57  H4   C11  C12  C7    180.00   0.0  0
 JXP  CONST_59  H8   N5   C2   C1    180.00   0.0  0
 JXP  Var_01    O    C6   C7   C12   179.37  30.0  2
 JXP  Var_02    C7   C6   O    C5   -178.16  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
 JXP  plan-1  C13  0.020
 JXP  plan-1  C18  0.020
 JXP  plan-1  C17  0.020
 JXP  plan-1  C16  0.020
 JXP  plan-1  C15  0.020
 JXP  plan-1  F    0.020
 JXP  plan-1  C9   0.020
 JXP  plan-1  C14  0.020
 JXP  plan-1  H1   0.020
 JXP  plan-1  H2   0.020
 JXP  plan-1  H3   0.020
 JXP  plan-1  H13  0.020
 JXP  plan-2  C13  0.020
 JXP  plan-2  C11  0.020
 JXP  plan-2  C12  0.020
 JXP  plan-2  CL   0.020
 JXP  plan-2  C7   0.020
 JXP  plan-2  C8   0.020
 JXP  plan-2  C9   0.020
 JXP  plan-2  C10  0.020
 JXP  plan-2  H4   0.020
 JXP  plan-2  H11  0.020
 JXP  plan-2  H12  0.020
 JXP  plan-2  C6   0.020
 JXP  plan-3  O    0.020
 JXP  plan-3  C1   0.020
 JXP  plan-3  N1   0.020
 JXP  plan-3  C2   0.020
 JXP  plan-3  N2   0.020
 JXP  plan-3  C3   0.020
 JXP  plan-3  N3   0.020
 JXP  plan-3  C4   0.020
 JXP  plan-3  N4   0.020
 JXP  plan-3  C5   0.020
 JXP  plan-3  H5   0.020
 JXP  plan-3  H6   0.020
 JXP  plan-3  N5   0.020
 JXP  plan-4  C2   0.020
 JXP  plan-4  H7   0.020
 JXP  plan-4  H8   0.020
 JXP  plan-4  N5   0.020

