# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 20:15:41 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ccc(n1)c2cccc(COc3cc(N)nc4nn[nH]c34)c2
#
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
 JXS  JXS  7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine  ligand  39  24  .  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_JXS
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
 JXS  C05  C  CR16  0  -0.349   1.9615  -0.6317   0.3385
 JXS  C06  C  CR16  0  -0.528  -3.0757  -0.3767   1.4830
 JXS  C01  C  CR16  0  -0.223   2.2091  -2.8892  -1.2418
 JXS  C13  C  CR56  0   0.254  -4.6307   0.7009  -0.4174
 JXS  C16  C  CH2   0  -0.283  -0.4205  -1.1849   0.8660
 JXS  C15  C  CH3   0  -0.507   5.6023   2.9810   1.2006
 JXS  C11  C  CR6   0   0.496  -2.5071  -0.2551   0.2394
 JXS  C02  C  CR16  0  -0.336   3.2856  -2.0265  -1.0930
 JXS  C03  C  CR16  0  -0.300   1.0083  -2.6262  -0.6017
 JXS  C04  C  CR15  0  -0.556   5.6178  -0.0968  -0.6560
 JXS  C12  C  CR5   0   0.291   4.3131   0.0258  -0.1375
 JXS  C07  C  CR15  0   0.041   6.2728   1.0224  -0.2022
 JXS  C08  C  CR6   0   0.087   3.1778  -0.8861  -0.2989
 JXS  C09  C  CR6   0   0.125   0.8824  -1.4913   0.1957
 JXS  C10  C  CR56  0   0.189  -3.3411   0.3097  -0.7448
 JXS  C14  C  CR6   0   0.453  -4.4209   0.0588   1.7136
 JXS  N17  N  NR15  0  -0.509  -3.2313   0.6142  -2.0549
 JXS  N18  N  N     0  -0.315   4.1993   1.1395   0.5741
 JXS  N19  N  N     0  -0.491  -5.1957   0.5944   0.7901
 JXS  N20  N  N     0  -0.061  -4.3521   1.1450  -2.4989
 JXS  N21  N  N     0  -0.343  -5.2069   1.2098  -1.5390
 JXS  N22  N  NR5   0  -0.252   5.3860   1.7246   0.5246
 JXS  N23  N  NH2   0  -0.836  -4.9480  -0.1275   2.9529
 JXS  O24  O  O2    0  -0.448  -1.2784  -0.6064  -0.1224
 JXS  H1   H  HCR6  0   0.252   1.8630   0.2490   0.9613
 JXS  H3   H  HCR6  0   0.261   2.3111  -3.7717  -1.8595
 JXS  H4   H  HCH2  0   0.257  -0.8812  -2.0944   1.2629
 JXS  H5   H  HCH2  0   0.259  -0.2817  -0.4823   1.6919
 JXS  H6   H  HCH3  0   0.262   5.3980   2.8775   2.2643
 JXS  H7   H  HCH3  0   0.259   6.6384   3.2782   1.0677
 JXS  H8   H  HCH3  0   0.261   4.9567   3.7522   0.7853
 JXS  H9   H  HCR6  0   0.251   4.2149  -2.2512  -1.6009
 JXS  H10  H  HCR6  0   0.258   0.1722  -3.3052  -0.7167
 JXS  H11  H  HCR5  0   0.265   6.0301  -0.8824  -1.2666
 JXS  H12  H  HCR5  0   0.295   7.2871   1.3588  -0.3426
 JXS  H13  H  HNR5  0   0.436  -2.4531   0.4852  -2.6846
 JXS  H14  H  HNH2  0   0.388  -5.7858   0.3856   3.1714
 JXS  H15  H  HNH2  0   0.396  -4.3194  -0.2530   3.7275
 JXS  H2   H  HCR6  0   0.302  -2.5286  -0.8037   2.3125

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
 JXS  C15  N22  single    1.443  0.020  1.443
 JXS  N22  N18  aromatic  1.324  0.020  1.324
 JXS  N22  C07  aromatic  1.345  0.020  1.345
 JXS  N18  C12  aromatic  1.326  0.020  1.326
 JXS  C07  C04  aromatic  1.374  0.020  1.374
 JXS  C12  C04  aromatic  1.409  0.020  1.409
 JXS  C12  C08  single    1.465  0.020  1.465
 JXS  C02  C08  aromatic  1.394  0.020  1.394
 JXS  C02  C01  aromatic  1.388  0.020  1.388
 JXS  C08  C05  aromatic  1.397  0.020  1.397
 JXS  C01  C03  aromatic  1.386  0.020  1.386
 JXS  C05  C09  aromatic  1.387  0.020  1.387
 JXS  N23  C14  single    1.360  0.020  1.360
 JXS  C03  C09  aromatic  1.393  0.020  1.393
 JXS  C14  N19  aromatic  1.319  0.020  1.319
 JXS  C14  C06  aromatic  1.433  0.020  1.433
 JXS  C09  C16  single    1.497  0.020  1.497
 JXS  N19  C13  aromatic  1.337  0.020  1.337
 JXS  C06  C11  aromatic  1.373  0.020  1.373
 JXS  C13  N21  aromatic  1.360  0.020  1.360
 JXS  C13  C10  aromatic  1.387  0.020  1.387
 JXS  N21  N20  aromatic  1.287  0.020  1.287
 JXS  C11  C10  aromatic  1.408  0.020  1.408
 JXS  C11  O24  single    1.328  0.020  1.328
 JXS  C10  N17  aromatic  1.350  0.020  1.350
 JXS  C16  O24  single    1.431  0.020  1.431
 JXS  N20  N17  aromatic  1.317  0.020  1.317
 JXS  C05  H1   single    0.930  0.020  1.080
 JXS  C06  H2   single    0.930  0.020  1.080
 JXS  C01  H3   single    0.930  0.020  1.080
 JXS  C16  H4   single    0.970  0.020  1.090
 JXS  C16  H5   single    0.970  0.020  1.090
 JXS  C15  H6   single    0.970  0.020  1.090
 JXS  C15  H7   single    0.970  0.020  1.090
 JXS  C15  H8   single    0.970  0.020  1.090
 JXS  C02  H9   single    0.930  0.020  1.080
 JXS  C03  H10  single    0.930  0.020  1.080
 JXS  C04  H11  single    0.930  0.020  1.080
 JXS  C07  H12  single    0.930  0.020  1.080
 JXS  N17  H13  single    0.860  0.020  1.020
 JXS  N23  H14  single    0.890  0.020  1.040
 JXS  N23  H15  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
 JXS  H1   C05  C09  119.49  3.000
 JXS  H1   C05  C08  119.33  3.000
 JXS  C09  C05  C08  121.18  3.000
 JXS  H2   C06  C14  118.14  3.000
 JXS  H2   C06  C11  121.35  3.000
 JXS  C14  C06  C11  120.51  3.000
 JXS  H3   C01  C03  120.01  3.000
 JXS  H3   C01  C02  119.68  3.000
 JXS  C03  C01  C02  120.31  3.000
 JXS  N21  C13  N19  126.55  3.000
 JXS  N21  C13  C10  107.75  3.000
 JXS  N19  C13  C10  125.70  3.000
 JXS  H5   C16  H4   108.28  3.000
 JXS  H5   C16  O24  109.76  3.000
 JXS  H4   C16  O24  109.53  3.000
 JXS  H5   C16  C09  111.05  3.000
 JXS  H4   C16  C09  111.03  3.000
 JXS  O24  C16  C09  107.18  3.000
 JXS  H8   C15  H7   108.99  3.000
 JXS  H8   C15  H6   109.21  3.000
 JXS  H7   C15  H6   108.96  3.000
 JXS  H8   C15  N22  110.45  3.000
 JXS  H7   C15  N22  108.90  3.000
 JXS  H6   C15  N22  110.30  3.000
 JXS  O24  C11  C10  117.62  3.000
 JXS  O24  C11  C06  127.33  3.000
 JXS  C10  C11  C06  115.04  3.000
 JXS  H9   C02  C08  120.23  3.000
 JXS  H9   C02  C01  119.12  3.000
 JXS  C08  C02  C01  120.65  3.000
 JXS  H10  C03  C09  120.12  3.000
 JXS  H10  C03  C01  120.05  3.000
 JXS  C09  C03  C01  119.83  3.000
 JXS  H11  C04  C07  126.80  3.000
 JXS  H11  C04  C12  128.78  3.000
 JXS  C07  C04  C12  104.42  3.000
 JXS  N18  C12  C08  121.01  3.000
 JXS  C08  C12  C04  128.51  3.000
 JXS  N18  C12  C04  110.47  3.000
 JXS  H12  C07  N22  121.88  3.000
 JXS  H12  C07  C04  131.29  3.000
 JXS  N22  C07  C04  106.83  3.000
 JXS  C12  C08  C02  120.81  3.000
 JXS  C02  C08  C05  118.45  3.000
 JXS  C12  C08  C05  120.74  3.000
 JXS  C03  C09  C16  120.12  3.000
 JXS  C16  C09  C05  120.28  3.000
 JXS  C03  C09  C05  119.58  3.000
 JXS  N17  C10  C11  136.11  3.000
 JXS  N17  C10  C13  103.96  3.000
 JXS  C11  C10  C13  119.93  3.000
 JXS  N23  C14  N19  117.78  3.000
 JXS  N19  C14  C06  124.22  3.000
 JXS  N23  C14  C06  117.98  3.000
 JXS  H13  N17  N20  119.82  3.000
 JXS  H13  N17  C10  129.76  3.000
 JXS  N20  N17  C10  110.41  3.000
 JXS  N22  N18  C12  105.91  3.000
 JXS  C14  N19  C13  114.60  3.000
 JXS  N21  N20  N17  109.52  3.000
 JXS  N20  N21  C13  108.36  3.000
 JXS  N18  N22  C07  112.37  3.000
 JXS  C07  N22  C15  127.52  3.000
 JXS  N18  N22  C15  120.11  3.000
 JXS  H15  N23  H14  114.64  3.000
 JXS  H15  N23  C14  118.49  3.000
 JXS  H14  N23  C14  116.79  3.000
 JXS  C11  O24  C16  118.26  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
 JXS  CONST_01  N18  C12  C08  C05     0.00   0.0  0
 JXS  CONST_02  C04  C12  C08  C05   180.00   0.0  0
 JXS  CONST_03  C01  C02  C08  C05     0.00   0.0  0
 JXS  CONST_04  C01  C03  C09  C05     0.00   0.0  0
 JXS  CONST_05  C13  N19  C14  C06     0.00   0.0  0
 JXS  CONST_06  C13  C10  C11  C06     0.00   0.0  0
 JXS  CONST_07  N17  C10  C11  C06   180.00   0.0  0
 JXS  CONST_08  C12  C08  C02  C01   180.00   0.0  0
 JXS  CONST_09  N17  N20  N21  C13     0.00   0.0  0
 JXS  CONST_10  N20  N17  C10  C13     0.00   0.0  0
 JXS  CONST_11  N19  C14  C06  C11     0.00   0.0  0
 JXS  CONST_12  N19  C13  C10  C11     0.00   0.0  0
 JXS  CONST_13  N21  C13  C10  C11   180.00   0.0  0
 JXS  CONST_14  N20  N17  C10  C11   180.00   0.0  0
 JXS  CONST_15  N18  C12  C08  C02   180.00   0.0  0
 JXS  CONST_16  C04  C12  C08  C02     0.00   0.0  0
 JXS  CONST_17  C09  C05  C08  C02     0.00   0.0  0
 JXS  CONST_18  C09  C03  C01  C02     0.00   0.0  0
 JXS  CONST_19  C08  C02  C01  C03     0.00   0.0  0
 JXS  CONST_20  C08  C05  C09  C03     0.00   0.0  0
 JXS  CONST_21  N18  N22  C07  C04     0.00   0.0  0
 JXS  CONST_22  N22  N18  C12  C04     0.00   0.0  0
 JXS  CONST_23  C07  N22  N18  C12     0.00   0.0  0
 JXS  CONST_24  N22  C07  C04  C12     0.00   0.0  0
 JXS  CONST_25  C09  C05  C08  C12   180.00   0.0  0
 JXS  CONST_26  N18  C12  C04  C07     0.00   0.0  0
 JXS  CONST_27  C08  C12  C04  C07   180.00   0.0  0
 JXS  CONST_28  N22  N18  C12  C08   180.00   0.0  0
 JXS  CONST_29  C14  N19  C13  C10     0.00   0.0  0
 JXS  CONST_30  N20  N21  C13  C10     0.00   0.0  0
 JXS  CONST_31  C14  C06  C11  C10     0.00   0.0  0
 JXS  CONST_32  N21  N20  N17  C10     0.00   0.0  0
 JXS  CONST_33  N21  C13  N19  C14   180.00   0.0  0
 JXS  CONST_34  N19  C13  C10  N17   180.00   0.0  0
 JXS  CONST_35  N21  C13  C10  N17     0.00   0.0  0
 JXS  CONST_36  N20  N21  C13  N19   180.00   0.0  0
 JXS  CONST_37  C16  C09  C03  C01   180.00   0.0  0
 JXS  CONST_38  N23  C14  N19  C13   180.00   0.0  0
 JXS  CONST_39  O24  C11  C10  C13   180.00   0.0  0
 JXS  CONST_40  C08  C05  C09  C16   180.00   0.0  0
 JXS  CONST_41  C12  N18  N22  C15   180.00   0.0  0
 JXS  CONST_42  C04  C07  N22  C15   180.00   0.0  0
 JXS  CONST_43  N23  C14  C06  C11   180.00   0.0  0
 JXS  CONST_44  O24  C11  C06  C14   180.00   0.0  0
 JXS  CONST_45  O24  C11  C10  N17     0.00   0.0  0
 JXS  CONST_46  H9   C02  C08  C05   180.00   0.0  0
 JXS  CONST_47  H10  C03  C09  C05   180.00   0.0  0
 JXS  CONST_48  H13  N17  C10  C13   180.00   0.0  0
 JXS  CONST_49  H1   C05  C08  C02   180.00   0.0  0
 JXS  CONST_50  H12  C07  C04  C12   180.00   0.0  0
 JXS  CONST_51  H11  C04  C12  C08     0.00   0.0  0
 JXS  CONST_52  H3   C01  C02  C08   180.00   0.0  0
 JXS  CONST_53  H2   C06  C11  C10   180.00   0.0  0
 JXS  Var_01    O24  C16  C09  C05    99.63  30.0  2
 JXS  Var_02    C10  C11  O24  C16  -179.84  30.0  1
 JXS  Var_03    C09  C16  O24  C11   179.61  30.0  1
 JXS  Var_04    H6   C15  N22  C07  -121.74  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
 JXS  plan-1  C15  0.020
 JXS  plan-1  C04  0.020
 JXS  plan-1  C12  0.020
 JXS  plan-1  C07  0.020
 JXS  plan-1  C08  0.020
 JXS  plan-1  N18  0.020
 JXS  plan-1  N22  0.020
 JXS  plan-1  H11  0.020
 JXS  plan-1  H12  0.020
 JXS  plan-2  C05  0.020
 JXS  plan-2  C01  0.020
 JXS  plan-2  C16  0.020
 JXS  plan-2  C02  0.020
 JXS  plan-2  C03  0.020
 JXS  plan-2  C12  0.020
 JXS  plan-2  C08  0.020
 JXS  plan-2  C09  0.020
 JXS  plan-2  H1   0.020
 JXS  plan-2  H3   0.020
 JXS  plan-2  H9   0.020
 JXS  plan-2  H10  0.020
 JXS  plan-3  C06  0.020
 JXS  plan-3  C13  0.020
 JXS  plan-3  C11  0.020
 JXS  plan-3  C10  0.020
 JXS  plan-3  C14  0.020
 JXS  plan-3  N17  0.020
 JXS  plan-3  N19  0.020
 JXS  plan-3  N20  0.020
 JXS  plan-3  N21  0.020
 JXS  plan-3  N23  0.020
 JXS  plan-3  O24  0.020
 JXS  plan-3  H13  0.020
 JXS  plan-3  H2   0.020
 JXS  plan-4  C14  0.020
 JXS  plan-4  N23  0.020
 JXS  plan-4  H14  0.020
 JXS  plan-4  H15  0.020

