# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 01:58:47 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-~{N},~{N}-dimethyl-ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccccc34
#
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
 JH8  JH8  2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-~{N},~{N}-dimethyl-ethanamide  ligand  47  27  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JH8
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
 JH8  C4   C  CR66  0  -0.006  -6.1240   0.3928   0.2036
 JH8  C5   C  CR16  0  -0.094  -6.2888   1.7304   0.6293
 JH8  C7   C  CR16  0  -0.338  -4.6430  -1.4120  -0.4711
 JH8  C8   C  CR16  0  -0.299  -7.2332  -0.4460  -0.0421
 JH8  C10  C  CR16  0  -0.238  -5.7346  -2.2037  -0.7087
 JH8  C13  C  CR16  0  -0.330  -0.1164   0.7812  -0.7872
 JH8  C15  C  CR16  0  -0.329  -0.4618  -1.0227   0.7453
 JH8  C17  C  CR5   0  -0.137   1.8133  -0.6750  -0.1913
 JH8  C21  C  CR15  0  -0.099   2.4458  -1.8574   0.2518
 JH8  C26  C  CH3   0  -0.526   8.0482   1.2898   1.0449
 JH8  C1   C  CR16  0  -0.119  -4.0427   2.0808   0.6734
 JH8  C11  C  CR6   0   0.009  -2.3175   0.4052   0.1413
 JH8  C12  C  CR16  0  -0.274  -1.4514   1.1312  -0.6752
 JH8  C14  C  CR6   0   0.101   0.4067  -0.3026  -0.0788
 JH8  C16  C  CR16  0  -0.278  -1.7977  -0.6772   0.8515
 JH8  C18  C  CR15  0   0.028   2.8443   0.0440  -0.7641
 JH8  C2   C  CR6   0  -0.032  -3.7326   0.8031   0.2756
 JH8  C23  C  C     0   0.545   5.9798   0.3818   0.1579
 JH8  C27  C  CH3   0  -0.533   8.0323   0.3387  -1.2081
 JH8  C3   C  CR66  0   0.211  -4.8078  -0.0911   0.0067
 JH8  C9   C  CR16  0  -0.259  -7.0424  -1.7251  -0.4856
 JH8  N19  N  NR5   0  -0.262   3.9526  -0.7032  -0.6547
 JH8  N20  N  N     0  -0.271   3.7315  -1.8566  -0.0294
 JH8  N24  N  NT    0  -0.446   7.2756   0.6873  -0.0219
 JH8  N6   N  N     0  -0.404  -5.2963   2.5478   0.8474
 JH8  O25  O  O     0  -0.486   5.3505   0.6420   1.1708
 JH8  H1   H  HCR6  0   0.269  -7.2940   2.1130   0.7833
 JH8  H2   H  HCR6  0   0.265  -3.6511  -1.7969  -0.6639
 JH8  H3   H  HCR6  0   0.263  -8.2320  -0.0601   0.1210
 JH8  H4   H  HCR6  0   0.268  -5.5933  -3.2111  -1.0782
 JH8  H5   H  HCR6  0   0.251   0.5210   1.3552  -1.4480
 JH8  H6   H  HCR6  0   0.252  -0.0921  -1.8599   1.3240
 JH8  H7   H  HCR5  0   0.262   2.0009  -2.7087   0.7450
 JH8  H8   H  HCH2  0   0.307   5.2443   0.3349  -1.8802
 JH8  H9   H  HCH2  0   0.309   5.8288  -1.2205  -1.3114
 JH8  H10  H  HCH3  0   0.245   8.4351   2.2603   0.7297
 JH8  H11  H  HCH3  0   0.260   7.4363   1.4270   1.9299
 JH8  H12  H  HCH3  0   0.244   8.8965   0.6535   1.3031
 JH8  H13  H  HCR6  0   0.262  -3.2450   2.7842   0.8867
 JH8  H14  H  HCR6  0   0.256  -1.8296   1.9711  -1.2448
 JH8  H15  H  HCR6  0   0.262  -2.4389  -1.2453   1.5139
 JH8  H16  H  HCR5  0   0.295   2.8639   1.0144  -1.2338
 JH8  H17  H  HCH3  0   0.250   8.5277  -0.6290  -1.1022
 JH8  H18  H  HCH3  0   0.263   7.4142   0.3172  -2.1013
 JH8  H19  H  HCH3  0   0.261   8.7979   1.0957  -1.3705
 JH8  H20  H  HCR6  0   0.266  -7.8896  -2.3702  -0.6759
 JH8  C22  C  CH2   0  -0.440   5.2879  -0.3231  -1.0108

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
 JH8  C26  N24  single    1.448  0.020  1.448
 JH8  N24  C27  single    1.449  0.020  1.449
 JH8  N24  C23  single    1.343  0.020  1.343
 JH8  C22  C23  single    1.530  0.020  1.530
 JH8  C22  N19  single    1.433  0.020  1.433
 JH8  C23  O25  double    1.220  0.020  1.220
 JH8  N19  C18  aromatic  1.341  0.020  1.341
 JH8  N19  N20  aromatic  1.330  0.020  1.330
 JH8  C18  C17  aromatic  1.381  0.020  1.381
 JH8  N20  C21  aromatic  1.316  0.020  1.316
 JH8  C17  C21  aromatic  1.412  0.020  1.412
 JH8  C17  C14  single    1.459  0.020  1.459
 JH8  C15  C14  aromatic  1.397  0.020  1.397
 JH8  C15  C16  aromatic  1.384  0.020  1.384
 JH8  C14  C13  aromatic  1.396  0.020  1.396
 JH8  C16  C11  aromatic  1.395  0.020  1.395
 JH8  C13  C12  aromatic  1.385  0.020  1.385
 JH8  C11  C12  aromatic  1.394  0.020  1.394
 JH8  C11  C2   single    1.476  0.020  1.476
 JH8  C1   C2   aromatic  1.374  0.020  1.374
 JH8  C1   N6   aromatic  1.349  0.020  1.349
 JH8  C2   C3   aromatic  1.424  0.020  1.424
 JH8  N6   C5   aromatic  1.304  0.020  1.304
 JH8  C3   C7   aromatic  1.414  0.020  1.414
 JH8  C3   C4   aromatic  1.416  0.020  1.416
 JH8  C5   C4   aromatic  1.413  0.020  1.413
 JH8  C7   C10  aromatic  1.369  0.020  1.369
 JH8  C4   C8   aromatic  1.412  0.020  1.412
 JH8  C10  C9   aromatic  1.410  0.020  1.410
 JH8  C8   C9   aromatic  1.367  0.020  1.367
 JH8  C5   H1   single    0.930  0.020  1.080
 JH8  C7   H2   single    0.930  0.020  1.080
 JH8  C8   H3   single    0.930  0.020  1.080
 JH8  C10  H4   single    0.930  0.020  1.080
 JH8  C13  H5   single    0.930  0.020  1.080
 JH8  C15  H6   single    0.930  0.020  1.080
 JH8  C21  H7   single    0.930  0.020  1.080
 JH8  C22  H8   single    0.970  0.020  1.090
 JH8  C22  H9   single    0.970  0.020  1.090
 JH8  C26  H10  single    0.970  0.020  1.090
 JH8  C26  H11  single    0.970  0.020  1.090
 JH8  C26  H12  single    0.970  0.020  1.090
 JH8  C1   H13  single    0.930  0.020  1.080
 JH8  C12  H14  single    0.930  0.020  1.080
 JH8  C16  H15  single    0.930  0.020  1.080
 JH8  C18  H16  single    0.930  0.020  1.080
 JH8  C27  H17  single    0.970  0.020  1.090
 JH8  C27  H18  single    0.970  0.020  1.090
 JH8  C27  H19  single    0.970  0.020  1.090
 JH8  C9   H20  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
 JH8  C3   C4   C8   120.19  3.000
 JH8  C8   C4   C5   121.53  3.000
 JH8  C3   C4   C5   118.28  3.000
 JH8  H1   C5   N6   117.36  3.000
 JH8  H1   C5   C4   118.94  3.000
 JH8  N6   C5   C4   123.70  3.000
 JH8  H2   C7   C3   119.97  3.000
 JH8  H2   C7   C10  119.64  3.000
 JH8  C3   C7   C10  120.38  3.000
 JH8  H3   C8   C9   120.73  3.000
 JH8  H3   C8   C4   119.10  3.000
 JH8  C9   C8   C4   120.17  3.000
 JH8  H4   C10  C9   119.41  3.000
 JH8  H4   C10  C7   119.56  3.000
 JH8  C9   C10  C7   121.03  3.000
 JH8  H5   C13  C14  120.03  3.000
 JH8  H5   C13  C12  118.88  3.000
 JH8  C14  C13  C12  121.08  3.000
 JH8  H6   C15  C16  118.79  3.000
 JH8  H6   C15  C14  120.10  3.000
 JH8  C16  C15  C14  121.10  3.000
 JH8  C18  C17  C14  128.21  3.000
 JH8  C14  C17  C21  128.40  3.000
 JH8  C18  C17  C21  103.40  3.000
 JH8  H7   C21  N20  120.04  3.000
 JH8  H7   C21  C17  128.23  3.000
 JH8  N20  C21  C17  111.71  3.000
 JH8  H12  C26  H11  108.61  3.000
 JH8  H12  C26  H10  108.14  3.000
 JH8  H11  C26  H10  108.86  3.000
 JH8  H12  C26  N24  110.26  3.000
 JH8  H11  C26  N24  110.65  3.000
 JH8  H10  C26  N24  110.27  3.000
 JH8  H13  C1   N6   115.69  3.000
 JH8  H13  C1   C2   119.61  3.000
 JH8  N6   C1   C2   124.69  3.000
 JH8  C2   C11  C16  121.33  3.000
 JH8  C2   C11  C12  120.56  3.000
 JH8  C16  C11  C12  118.08  3.000
 JH8  H14  C12  C11  119.67  3.000
 JH8  H14  C12  C13  119.35  3.000
 JH8  C11  C12  C13  120.97  3.000
 JH8  C17  C14  C15  120.87  3.000
 JH8  C15  C14  C13  117.80  3.000
 JH8  C17  C14  C13  121.33  3.000
 JH8  H15  C16  C11  119.85  3.000
 JH8  H15  C16  C15  119.18  3.000
 JH8  C11  C16  C15  120.95  3.000
 JH8  H16  C18  N19  121.46  3.000
 JH8  H16  C18  C17  131.51  3.000
 JH8  N19  C18  C17  107.03  3.000
 JH8  C3   C2   C11  122.50  3.000
 JH8  C3   C2   C1   117.92  3.000
 JH8  C11  C2   C1   119.57  3.000
 JH8  O25  C23  N24  124.05  3.000
 JH8  O25  C23  C22  119.93  3.000
 JH8  N24  C23  C22  116.02  3.000
 JH8  H19  C27  H18  106.93  3.000
 JH8  H19  C27  H17  108.15  3.000
 JH8  H18  C27  H17  108.67  3.000
 JH8  H19  C27  N24  108.79  3.000
 JH8  H18  C27  N24  112.37  3.000
 JH8  H17  C27  N24  111.75  3.000
 JH8  C2   C3   C7   124.21  3.000
 JH8  C7   C3   C4   118.32  3.000
 JH8  C2   C3   C4   117.45  3.000
 JH8  H20  C9   C10  119.74  3.000
 JH8  H20  C9   C8   120.37  3.000
 JH8  C10  C9   C8   119.89  3.000
 JH8  N20  N19  C18  112.58  3.000
 JH8  N20  N19  C22  120.10  3.000
 JH8  C18  N19  C22  127.00  3.000
 JH8  N19  N20  C21  105.27  3.000
 JH8  C27  N24  C23  123.94  3.000
 JH8  C23  N24  C26  120.70  3.000
 JH8  C27  N24  C26  115.11  3.000
 JH8  C1   N6   C5   117.95  3.000
 JH8  H9   C22  H8   107.25  3.000
 JH8  H9   C22  N19  108.20  3.000
 JH8  H8   C22  N19  108.70  3.000
 JH8  H9   C22  C23  111.44  3.000
 JH8  H8   C22  C23  110.42  3.000
 JH8  N19  C22  C23  110.71  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
 JH8  CONST_01  C11  C2   C3   C4    180.00   0.0  0
 JH8  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 JH8  CONST_03  C10  C7   C3   C4      0.00   0.0  0
 JH8  CONST_04  C1   N6   C5   C4      0.00   0.0  0
 JH8  CONST_05  C10  C9   C8   C4      0.00   0.0  0
 JH8  CONST_06  C2   C1   N6   C5      0.00   0.0  0
 JH8  CONST_07  C2   C3   C4   C5      0.00   0.0  0
 JH8  CONST_08  C7   C3   C4   C5    180.00   0.0  0
 JH8  CONST_09  C9   C8   C4   C5    180.00   0.0  0
 JH8  CONST_10  C11  C2   C3   C7      0.00   0.0  0
 JH8  CONST_11  C1   C2   C3   C7    180.00   0.0  0
 JH8  CONST_12  C8   C4   C3   C7      0.00   0.0  0
 JH8  CONST_13  C8   C9   C10  C7      0.00   0.0  0
 JH8  CONST_14  C2   C3   C4   C8    180.00   0.0  0
 JH8  CONST_15  N6   C5   C4   C8    180.00   0.0  0
 JH8  CONST_16  C2   C3   C7   C10   180.00   0.0  0
 JH8  CONST_17  C18  C17  C14  C13     0.00   0.0  0
 JH8  CONST_18  C21  C17  C14  C13   180.00   0.0  0
 JH8  CONST_19  C16  C15  C14  C13     0.00   0.0  0
 JH8  CONST_20  C16  C11  C12  C13     0.00   0.0  0
 JH8  CONST_21  C2   C11  C12  C13   180.00   0.0  0
 JH8  CONST_22  C18  C17  C14  C15   180.00   0.0  0
 JH8  CONST_23  C21  C17  C14  C15     0.00   0.0  0
 JH8  CONST_24  C12  C13  C14  C15     0.00   0.0  0
 JH8  CONST_25  C12  C11  C16  C15     0.00   0.0  0
 JH8  CONST_26  C2   C11  C16  C15   180.00   0.0  0
 JH8  CONST_27  N20  N19  C18  C17     0.00   0.0  0
 JH8  CONST_28  N19  N20  C21  C17     0.00   0.0  0
 JH8  CONST_29  C16  C15  C14  C17   180.00   0.0  0
 JH8  CONST_30  C12  C13  C14  C17   180.00   0.0  0
 JH8  CONST_31  C18  N19  N20  C21     0.00   0.0  0
 JH8  CONST_32  N19  C18  C17  C21     0.00   0.0  0
 JH8  CONST_35  C14  C15  C16  C11     0.00   0.0  0
 JH8  CONST_36  C14  C13  C12  C11     0.00   0.0  0
 JH8  CONST_37  N6   C1   C2   C11   180.00   0.0  0
 JH8  CONST_39  N19  C18  C17  C14   180.00   0.0  0
 JH8  CONST_40  N20  C21  C17  C14   180.00   0.0  0
 JH8  CONST_42  N20  C21  C17  C18     0.00   0.0  0
 JH8  CONST_43  N6   C1   C2   C3      0.00   0.0  0
 JH8  CONST_44  C9   C10  C7   C3      0.00   0.0  0
 JH8  CONST_45  N6   C5   C4   C3      0.00   0.0  0
 JH8  CONST_46  C9   C8   C4   C3      0.00   0.0  0
 JH8  CONST_47  C22  N19  C18  C17   180.00   0.0  0
 JH8  CONST_48  C22  N19  N20  C21   180.00   0.0  0
 JH8  CONST_49  H2   C7   C3   C4    180.00   0.0  0
 JH8  CONST_50  H20  C9   C8   C4    180.00   0.0  0
 JH8  CONST_51  H13  C1   N6   C5    180.00   0.0  0
 JH8  CONST_52  H3   C8   C4   C5      0.00   0.0  0
 JH8  CONST_53  H1   C5   C4   C8      0.00   0.0  0
 JH8  CONST_54  H4   C10  C9   C8    180.00   0.0  0
 JH8  CONST_55  H6   C15  C14  C13   180.00   0.0  0
 JH8  CONST_56  H5   C13  C14  C15   180.00   0.0  0
 JH8  CONST_57  H16  C18  C17  C21   180.00   0.0  0
 JH8  CONST_58  H15  C16  C11  C12   180.00   0.0  0
 JH8  CONST_59  H7   C21  C17  C14     0.00   0.0  0
 JH8  CONST_60  H14  C12  C13  C14   180.00   0.0  0
 JH8  CONST_61  C26  N24  C23  C22   180.00   0.0  0
 JH8  CONST_62  C27  N24  C23  C22     0.00   0.0  0
 JH8  CONST_63  O25  C23  N24  C26     0.00   0.0  0
 JH8  CONST_64  O25  C23  N24  C27   180.00   0.0  0
 JH8  Var_01    C23  C22  N19  C18    87.42  30.0  1
 JH8  Var_02    N24  C23  C22  N19   174.74  30.0  3
 JH8  Var_03    H17  C27  N24  C26    83.04  30.0  3
 JH8  Var_04    H10  C26  N24  C23  -120.23  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
 JH8  plan-1  C17  0.020
 JH8  plan-1  C21  0.020
 JH8  plan-1  C14  0.020
 JH8  plan-1  C18  0.020
 JH8  plan-1  N19  0.020
 JH8  plan-1  N20  0.020
 JH8  plan-1  H7   0.020
 JH8  plan-1  H16  0.020
 JH8  plan-1  C22  0.020
 JH8  plan-2  C13  0.020
 JH8  plan-2  C15  0.020
 JH8  plan-2  C17  0.020
 JH8  plan-2  C11  0.020
 JH8  plan-2  C12  0.020
 JH8  plan-2  C14  0.020
 JH8  plan-2  C16  0.020
 JH8  plan-2  C2   0.020
 JH8  plan-2  H5   0.020
 JH8  plan-2  H6   0.020
 JH8  plan-2  H14  0.020
 JH8  plan-2  H15  0.020
 JH8  plan-3  C4   0.020
 JH8  plan-3  C5   0.020
 JH8  plan-3  C7   0.020
 JH8  plan-3  C8   0.020
 JH8  plan-3  C10  0.020
 JH8  plan-3  C1   0.020
 JH8  plan-3  C11  0.020
 JH8  plan-3  C2   0.020
 JH8  plan-3  C3   0.020
 JH8  plan-3  C9   0.020
 JH8  plan-3  N6   0.020
 JH8  plan-3  H1   0.020
 JH8  plan-3  H2   0.020
 JH8  plan-3  H3   0.020
 JH8  plan-3  H4   0.020
 JH8  plan-3  H13  0.020
 JH8  plan-3  H20  0.020
 JH8  plan-4  C26  0.020
 JH8  plan-4  C23  0.020
 JH8  plan-4  C27  0.020
 JH8  plan-4  N24  0.020
 JH8  plan-4  O25  0.020
 JH8  plan-4  C22  0.020

