# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 00:57:14 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)c1cccn2c1nnc2C3(CC3)c4ccc(Cl)cc4
#
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
 HJG  HJG  2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol  ligand  41  23  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HJG
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
 HJG  C13  C   CR16  0  -0.193  -3.3299   0.8224  -1.1137
 HJG  C18  C   CR5   0   0.431   0.3152  -1.3928  -0.3444
 HJG  C17  C   CH2   0  -0.450  -1.3341  -3.3101  -0.4730
 HJG  C16  C   CH2   0  -0.478  -1.0303  -3.1038   0.9719
 HJG  C22  C   CH3   0  -0.660   5.2643  -0.2797  -0.6899
 HJG  C23  C   CH3   0  -0.687   4.0492   1.6283  -1.7971
 HJG  C11  C   CR16  0  -0.191  -3.8641   0.3066   1.1816
 HJG  C12  C   CR6   0  -0.056  -4.0881   1.0381   0.0286
 HJG  CL1  CL  CL    0  -0.129  -5.3330   2.2446   0.0094
 HJG  C2   C   CR6   0  -0.039   3.1575   0.6029   0.3114
 HJG  C3   C   CR16  0  -0.224   2.9117   1.0539   1.5738
 HJG  C4   C   CR16  0  -0.363   1.7312   0.7003   2.2881
 HJG  C5   C   CR16  0   0.024   0.8057  -0.1070   1.7287
 HJG  N6   N   N     0  -0.559   1.0448  -0.5687   0.4636
 HJG  C7   C   CR56  0   0.476   2.1730  -0.2558  -0.2591
 HJG  C8   C   CT    0  -0.188  -1.0050  -1.9303   0.0266
 HJG  C9   C   CR6   0   0.142  -2.0933  -0.8988   0.0566
 HJG  C10  C   CR16  0  -0.336  -2.8629  -0.6565   1.1879
 HJG  C14  C   CR16  0  -0.290  -2.3389  -0.1440  -1.0899
 HJG  N19  N   N     0  -0.296   0.9634  -1.5609  -1.4635
 HJG  N20  N   N     0  -0.362   2.1141  -0.8685  -1.4247
 HJG  O21  O   OH1   0  -0.661   5.2165   1.8502   0.2973
 HJG  H35  H   HCR6  0   0.281  -3.5110   1.3976  -2.0115
 HJG  H40  H   HCH2  0   0.267  -0.6027  -3.8098  -1.0937
 HJG  H39  H   HCH2  0   0.269  -2.3632  -3.4880  -0.7556
 HJG  H37  H   HCH2  0   0.271  -1.8407  -3.1710   1.6855
 HJG  H38  H   HCH2  0   0.271  -0.0794  -3.4571   1.3496
 HJG  H24  H   HCH3  0   0.240   4.7115  -1.0304  -1.2507
 HJG  H25  H   HCH3  0   0.237   6.1628  -0.0263  -1.2547
 HJG  H26  H   HCH3  0   0.236   5.5683  -0.7191   0.2614
 HJG  H29  H   HCH3  0   0.234   3.4307   2.5147  -1.6368
 HJG  H27  H   HCH3  0   0.240   4.9567   1.9362  -2.3190
 HJG  H28  H   HCH3  0   0.246   3.4973   0.9484  -2.4419
 HJG  H34  H   HCR6  0   0.281  -4.4556   0.4817   2.0699
 HJG  H30  H   HCR6  0   0.270   3.6277   1.6961   2.0662
 HJG  H31  H   HCR6  0   0.285   1.5692   1.0769   3.2872
 HJG  H32  H   HCR6  0   0.313  -0.1071  -0.4228   2.2099
 HJG  H33  H   HCR6  0   0.265  -2.6919  -1.2193   2.0969
 HJG  H36  H   HCR6  0   0.262  -1.7499  -0.3143  -1.9831
 HJG  H41  H   HOH1  0   0.451   4.8141   2.7262   0.2846
 HJG  C15  C   CT    0   0.168   4.4169   0.9706  -0.4654

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
 HJG  O21  C15  single    1.412  0.020  1.412
 HJG  C22  C15  single    1.527  0.020  1.527
 HJG  C15  C2   single    1.525  0.020  1.525
 HJG  C15  C23  single    1.530  0.020  1.530
 HJG  C3   C2   aromatic  1.363  0.020  1.363
 HJG  C3   C4   aromatic  1.424  0.020  1.424
 HJG  C2   C7   aromatic  1.425  0.020  1.425
 HJG  C4   C5   aromatic  1.349  0.020  1.349
 HJG  CL1  C12  single    1.734  0.020  1.734
 HJG  C7   N20  aromatic  1.318  0.020  1.318
 HJG  C7   N6   aromatic  1.376  0.020  1.376
 HJG  C5   N6   aromatic  1.368  0.020  1.368
 HJG  C11  C12  aromatic  1.384  0.020  1.384
 HJG  C11  C10  aromatic  1.389  0.020  1.389
 HJG  C12  C13  aromatic  1.388  0.020  1.388
 HJG  N20  N19  aromatic  1.344  0.020  1.344
 HJG  N6   C18  aromatic  1.365  0.020  1.365
 HJG  C10  C9   aromatic  1.390  0.020  1.390
 HJG  C13  C14  aromatic  1.384  0.020  1.384
 HJG  N19  C18  aromatic  1.304  0.020  1.304
 HJG  C18  C8   single    1.473  0.020  1.473
 HJG  C9   C14  aromatic  1.394  0.020  1.394
 HJG  C9   C8   single    1.500  0.020  1.500
 HJG  C8   C16  single    1.507  0.020  1.507
 HJG  C8   C17  single    1.504  0.020  1.504
 HJG  C16  C17  single    1.491  0.020  1.491
 HJG  C13  H35  single    0.930  0.020  1.080
 HJG  C17  H40  single    0.970  0.020  1.090
 HJG  C17  H39  single    0.970  0.020  1.090
 HJG  C16  H37  single    0.970  0.020  1.090
 HJG  C16  H38  single    0.970  0.020  1.090
 HJG  C22  H24  single    0.970  0.020  1.090
 HJG  C22  H25  single    0.970  0.020  1.090
 HJG  C22  H26  single    0.970  0.020  1.090
 HJG  C23  H29  single    0.970  0.020  1.090
 HJG  C23  H27  single    0.970  0.020  1.090
 HJG  C23  H28  single    0.970  0.020  1.090
 HJG  C11  H34  single    0.930  0.020  1.080
 HJG  C3   H30  single    0.930  0.020  1.080
 HJG  C4   H31  single    0.930  0.020  1.080
 HJG  C5   H32  single    0.930  0.020  1.080
 HJG  C10  H33  single    0.930  0.020  1.080
 HJG  C14  H36  single    0.930  0.020  1.080
 HJG  O21  H41  single    0.850  0.020  0.980

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
 HJG  H35  C13  C14  120.35  3.000
 HJG  H35  C13  C12  120.60  3.000
 HJG  C14  C13  C12  119.04  3.000
 HJG  N19  C18  C8   127.92  3.000
 HJG  C8   C18  N6   123.37  3.000
 HJG  N19  C18  N6   108.67  3.000
 HJG  H39  C17  H40  114.66  3.000
 HJG  H39  C17  C8   116.47  3.000
 HJG  H40  C17  C8   117.81  3.000
 HJG  H39  C17  C16  118.02  3.000
 HJG  H40  C17  C16  118.84  3.000
 HJG  C8   C17  C16   60.43  3.000
 HJG  H38  C16  H37  114.06  3.000
 HJG  H38  C16  C8   117.27  3.000
 HJG  H37  C16  C8   118.34  3.000
 HJG  H38  C16  C17  118.16  3.000
 HJG  H37  C16  C17  118.55  3.000
 HJG  C8   C16  C17   60.22  3.000
 HJG  H26  C22  H25  108.39  3.000
 HJG  H26  C22  H24  108.25  3.000
 HJG  H25  C22  H24  108.17  3.000
 HJG  H26  C22  C15  110.87  3.000
 HJG  H25  C22  C15  110.05  3.000
 HJG  H24  C22  C15  111.02  3.000
 HJG  H28  C23  H27  108.36  3.000
 HJG  H28  C23  H29  107.88  3.000
 HJG  H27  C23  H29  108.18  3.000
 HJG  H28  C23  C15  111.67  3.000
 HJG  H27  C23  C15  109.74  3.000
 HJG  H29  C23  C15  110.91  3.000
 HJG  H34  C11  C10  120.18  3.000
 HJG  H34  C11  C12  120.68  3.000
 HJG  C10  C11  C12  119.14  3.000
 HJG  CL1  C12  C11  119.56  3.000
 HJG  C11  C12  C13  121.01  3.000
 HJG  CL1  C12  C13  119.43  3.000
 HJG  C7   C2   C3   116.45  3.000
 HJG  C7   C2   C15  120.79  3.000
 HJG  C3   C2   C15  122.76  3.000
 HJG  H30  C3   C4   117.92  3.000
 HJG  H30  C3   C2   119.95  3.000
 HJG  C4   C3   C2   122.13  3.000
 HJG  H31  C4   C5   119.29  3.000
 HJG  H31  C4   C3   120.11  3.000
 HJG  C5   C4   C3   120.60  3.000
 HJG  H32  C5   N6   117.48  3.000
 HJG  H32  C5   C4   124.78  3.000
 HJG  N6   C5   C4   117.74  3.000
 HJG  C7   N6   C5   123.53  3.000
 HJG  C5   N6   C18  131.13  3.000
 HJG  C7   N6   C18  105.34  3.000
 HJG  N20  C7   N6   108.79  3.000
 HJG  N6   C7   C2   119.54  3.000
 HJG  N20  C7   C2   131.66  3.000
 HJG  C9   C8   C16  120.72  3.000
 HJG  C16  C8   C17   59.36  3.000
 HJG  C9   C8   C17  118.61  3.000
 HJG  C17  C8   C18  116.57  3.000
 HJG  C16  C8   C18  117.20  3.000
 HJG  C9   C8   C18  113.86  3.000
 HJG  C14  C9   C10  118.52  3.000
 HJG  C14  C9   C8   118.92  3.000
 HJG  C10  C9   C8   122.56  3.000
 HJG  H33  C10  C9   120.36  3.000
 HJG  H33  C10  C11  118.55  3.000
 HJG  C9   C10  C11  121.09  3.000
 HJG  H36  C14  C9   119.81  3.000
 HJG  H36  C14  C13  119.00  3.000
 HJG  C9   C14  C13  121.20  3.000
 HJG  N20  N19  C18  109.54  3.000
 HJG  N19  N20  C7   107.66  3.000
 HJG  H41  O21  C15  108.82  3.000
 HJG  O21  C15  C2   110.04  3.000
 HJG  C2   C15  C23  110.41  3.000
 HJG  O21  C15  C23  109.77  3.000
 HJG  C23  C15  C22  110.94  3.000
 HJG  C2   C15  C22  109.62  3.000
 HJG  O21  C15  C22  105.97  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
 HJG  CONST_01  C10  C11  C12  C13     0.00   0.0  0
 HJG  CONST_02  C10  C9   C14  C13     0.00   0.0  0
 HJG  CONST_03  C2   C7   N6   C18   180.00   0.0  0
 HJG  CONST_04  N20  C7   N6   C18     0.00   0.0  0
 HJG  CONST_05  C4   C5   N6   C18   180.00   0.0  0
 HJG  CONST_06  C7   N20  N19  C18     0.00   0.0  0
 HJG  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 HJG  CONST_08  C14  C9   C10  C11     0.00   0.0  0
 HJG  CONST_09  C9   C10  C11  C12     0.00   0.0  0
 HJG  CONST_10  C9   C14  C13  C12     0.00   0.0  0
 HJG  CONST_11  C5   C4   C3   C2      0.00   0.0  0
 HJG  CONST_12  N19  N20  C7   C2    180.00   0.0  0
 HJG  CONST_13  C5   N6   C7   C2      0.00   0.0  0
 HJG  CONST_14  N20  C7   C2   C3    180.00   0.0  0
 HJG  CONST_15  N6   C7   C2   C3      0.00   0.0  0
 HJG  CONST_16  N6   C5   C4   C3      0.00   0.0  0
 HJG  CONST_17  C7   C2   C3   C4      0.00   0.0  0
 HJG  CONST_18  C7   N6   C5   C4      0.00   0.0  0
 HJG  CONST_19  N20  C7   N6   C5    180.00   0.0  0
 HJG  CONST_20  N19  C18  N6   C5    180.00   0.0  0
 HJG  CONST_21  N19  N20  C7   N6      0.00   0.0  0
 HJG  CONST_22  N20  N19  C18  N6      0.00   0.0  0
 HJG  CONST_23  N19  C18  N6   C7      0.00   0.0  0
 HJG  CONST_24  C8   C9   C14  C13   180.00   0.0  0
 HJG  CONST_25  C8   C9   C10  C11   180.00   0.0  0
 HJG  CONST_26  C8   C18  N6   C5      0.00   0.0  0
 HJG  CONST_27  C8   C18  N6   C7    180.00   0.0  0
 HJG  CONST_28  N20  N19  C18  C8    180.00   0.0  0
 HJG  CONST_29  C4   C3   C2   C15   180.00   0.0  0
 HJG  CONST_30  N20  C7   C2   C15     0.00   0.0  0
 HJG  CONST_31  N6   C7   C2   C15   180.00   0.0  0
 HJG  CONST_32  C10  C11  C12  CL1   180.00   0.0  0
 HJG  CONST_33  C14  C13  C12  CL1   180.00   0.0  0
 HJG  CONST_34  H34  C11  C12  C13   180.00   0.0  0
 HJG  CONST_35  H32  C5   N6   C18     0.00   0.0  0
 HJG  CONST_36  H35  C13  C12  C11   180.00   0.0  0
 HJG  CONST_37  H33  C10  C11  C12   180.00   0.0  0
 HJG  CONST_38  H36  C14  C13  C12   180.00   0.0  0
 HJG  CONST_39  H31  C4   C3   C2    180.00   0.0  0
 HJG  CONST_40  H30  C3   C4   C5    180.00   0.0  0
 HJG  Var_01    C10  C9   C8   C18  -123.04  30.0  2
 HJG  Var_02    C17  C16  C8   C18  -106.26  30.0  1
 HJG  Var_03    N6   C18  C8   C17  -146.27  30.0  2
 HJG  Var_04    C3   C2   C15  C22   114.26  30.0  2
 HJG  Var_05    H24  C22  C15  C2     59.67  30.0  3
 HJG  Var_06    H29  C23  C15  C2     57.45  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
 HJG  plan-1  C13  0.020
 HJG  plan-1  C11  0.020
 HJG  plan-1  C12  0.020
 HJG  plan-1  CL1  0.020
 HJG  plan-1  C8   0.020
 HJG  plan-1  C9   0.020
 HJG  plan-1  C10  0.020
 HJG  plan-1  C14  0.020
 HJG  plan-1  H35  0.020
 HJG  plan-1  H34  0.020
 HJG  plan-1  H33  0.020
 HJG  plan-1  H36  0.020
 HJG  plan-2  C18  0.020
 HJG  plan-2  C2   0.020
 HJG  plan-2  C3   0.020
 HJG  plan-2  C4   0.020
 HJG  plan-2  C5   0.020
 HJG  plan-2  N6   0.020
 HJG  plan-2  C7   0.020
 HJG  plan-2  C8   0.020
 HJG  plan-2  N19  0.020
 HJG  plan-2  N20  0.020
 HJG  plan-2  H30  0.020
 HJG  plan-2  H31  0.020
 HJG  plan-2  H32  0.020
 HJG  plan-2  C15  0.020

