# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 06:38:28 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCC#C)c2cn1)c3ccncc3
#
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
 9JG  9JG  'prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate'  ligand  51  30  .  2021-08-06  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_9JG
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
 9JG  O27  O  O     0  -0.506   1.2871   3.8817   1.3641
 9JG  C25  C  C     0   0.719   1.9877   3.5696   0.4176
 9JG  N28  N  NH1   0  -0.674   2.8305   4.4266  -0.2020
 9JG  C29  C  CH2   0  -0.259   2.9043   5.8279   0.1578
 9JG  C30  C  CH3   0  -0.692   4.1496   6.4584  -0.4372
 9JG  N22  N  NH1   0  -0.775   2.0339   2.2938  -0.1210
 9JG  C19  C  CR6   0   0.536   1.2302   1.2194   0.2240
 9JG  N17  N  N     0  -0.415  -0.0241   1.4735   0.6305
 9JG  C13  C  CR16  0  -0.108  -0.7976   0.4640   0.9254
 9JG  C10  C  CR66  0  -0.022  -0.4287  -0.8942   0.8099
 9JG  C16  C  CR16  0  -0.526   1.7223  -0.0598   0.0861
 9JG  C12  C  CR66  0   0.254   0.8880  -1.1589   0.3523
 9JG  C15  C  CR6   0   0.049   1.3200  -2.5141   0.2271
 9JG  C18  C  CR6   0   0.112   2.6598  -2.8612  -0.2877
 9JG  C21  C  CR16  0  -0.363   3.5152  -3.6817   0.4417
 9JG  C24  C  CR16  0  -0.058   4.7475  -4.0199  -0.0963
 9JG  N26  N  N     0  -0.406   5.1701  -3.6036  -1.2839
 9JG  C23  C  CR16  0  -0.058   4.3526  -2.8228  -1.9817
 9JG  C20  C  CR16  0  -0.368   3.1025  -2.4260  -1.5350
 9JG  C14  C  CR16  0  -0.287   0.4594  -3.5161   0.5901
 9JG  C11  C  CR16  0  -0.321  -0.8469  -3.2442   1.0417
 9JG  C8   C  CR6   0   0.071  -1.3077  -1.9608   1.1452
 9JG  C6   C  CH2   0  -0.400  -2.7256  -1.7122   1.5886
 9JG  N4   N  NH1   0  -0.650  -3.5409  -1.2143   0.5027
 9JG  C2   C  C     0   0.778  -4.3761  -0.1699   0.6252
 9JG  O1   O  O     0  -0.518  -4.5013   0.5290   1.6102
 9JG  O3   O  O2    0  -0.480  -5.0651   0.0204  -0.5095
 9JG  C5   C  CH2   0  -0.304  -5.9863   1.1078  -0.5105
 9JG  C7   C  CSP   0   0.235  -6.6135   1.1454  -1.8228
 9JG  C9   C  CSP1  0  -0.496  -7.1465   1.2035  -2.8967
 9JG  H1   H  HNH1  0   0.394   3.2190   4.1661  -1.0950
 9JG  H2   H  HCH2  0   0.228   2.0148   6.3663  -0.1850
 9JG  H3   H  HCH2  0   0.238   2.9290   5.9142   1.2439
 9JG  H4   H  HCH3  0   0.242   4.1874   7.5178  -0.1878
 9JG  H5   H  HCH3  0   0.234   5.0541   5.9866  -0.0531
 9JG  H6   H  HCH3  0   0.231   4.1578   6.3763  -1.5253
 9JG  H7   H  HNH1  0   0.413   2.8366   2.0660  -0.6876
 9JG  H8   H  HCR6  0   0.257  -1.7875   0.7288   1.2786
 9JG  H9   H  HCR6  0   0.278   2.7517  -0.2082  -0.2115
 9JG  H10  H  HCR6  0   0.272   3.2356  -4.0468   1.4211
 9JG  H11  H  HCR6  0   0.267   5.4232  -4.6562   0.4643
 9JG  H12  H  HCR6  0   0.267   4.7045  -2.4949  -2.9534
 9JG  H13  H  HCR6  0   0.279   2.4814  -1.8002  -2.1622
 9JG  H14  H  HCR6  0   0.268   0.7735  -4.5484   0.4993
 9JG  H15  H  HCR6  0   0.265  -1.4956  -4.0736   1.2940
 9JG  H16  H  HCH2  0   0.280  -3.1426  -2.6460   1.9726
 9JG  H17  H  HCH2  0   0.278  -2.7608  -0.9943   2.4073
 9JG  H18  H  HNH1  0   0.406  -3.5655  -1.7556  -0.3478
 9JG  H19  H  HCH2  0   0.277  -6.7488   0.9766   0.2612
 9JG  H20  H  HCH2  0   0.277  -5.4765   2.0548  -0.3169
 9JG  H21  H  H     0   0.283  -7.6174   1.2532  -3.8517

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
 9JG  O1   C2   double    1.214  0.020  1.214
 9JG  C5   C7   single    1.455  0.020  1.455
 9JG  C5   O3   single    1.425  0.020  1.425
 9JG  C7   C9   triple    1.200  0.020  1.200
 9JG  C2   O3   single    1.341  0.020  1.341
 9JG  C2   N4   single    1.343  0.020  1.343
 9JG  C6   N4   single    1.446  0.020  1.446
 9JG  C6   C8   single    1.506  0.020  1.506
 9JG  N17  C13  aromatic  1.306  0.020  1.306
 9JG  N17  C19  aromatic  1.343  0.020  1.343
 9JG  C13  C10  aromatic  1.412  0.020  1.412
 9JG  N22  C19  single    1.385  0.020  1.385
 9JG  N22  C25  single    1.386  0.020  1.386
 9JG  C19  C16  aromatic  1.377  0.020  1.377
 9JG  C10  C8   aromatic  1.422  0.020  1.422
 9JG  C10  C12  aromatic  1.419  0.020  1.419
 9JG  C8   C11  aromatic  1.367  0.020  1.367
 9JG  C30  C29  single    1.517  0.020  1.517
 9JG  N28  C25  single    1.352  0.020  1.352
 9JG  N28  C29  single    1.449  0.020  1.449
 9JG  C25  O27  double    1.218  0.020  1.218
 9JG  C16  C12  aromatic  1.405  0.020  1.405
 9JG  C11  C14  aromatic  1.409  0.020  1.409
 9JG  C12  C15  aromatic  1.428  0.020  1.428
 9JG  C14  C15  aromatic  1.370  0.020  1.370
 9JG  C15  C18  single    1.477  0.020  1.477
 9JG  C18  C21  aromatic  1.392  0.020  1.392
 9JG  C18  C20  aromatic  1.393  0.020  1.393
 9JG  C21  C24  aromatic  1.387  0.020  1.387
 9JG  C20  C23  aromatic  1.386  0.020  1.386
 9JG  C24  N26  aromatic  1.327  0.020  1.327
 9JG  C23  N26  aromatic  1.328  0.020  1.328
 9JG  N28  H1   single    0.868  0.020  1.013
 9JG  C29  H2   single    0.939  0.020  1.096
 9JG  C29  H3   single    0.939  0.020  1.096
 9JG  C30  H4   single    0.939  0.020  1.096
 9JG  C30  H5   single    0.939  0.020  1.096
 9JG  C30  H6   single    0.939  0.020  1.096
 9JG  N22  H7   single    0.868  0.020  1.013
 9JG  C13  H8   single    0.929  0.020  1.085
 9JG  C16  H9   single    0.929  0.020  1.085
 9JG  C21  H10  single    0.929  0.020  1.085
 9JG  C24  H11  single    0.929  0.020  1.085
 9JG  C23  H12  single    0.929  0.020  1.085
 9JG  C20  H13  single    0.929  0.020  1.085
 9JG  C14  H14  single    0.929  0.020  1.085
 9JG  C11  H15  single    0.929  0.020  1.085
 9JG  C6   H16  single    0.939  0.020  1.096
 9JG  C6   H17  single    0.939  0.020  1.096
 9JG  N4   H18  single    0.868  0.020  1.013
 9JG  C5   H19  single    0.939  0.020  1.096
 9JG  C5   H20  single    0.939  0.020  1.096
 9JG  C9   H21  single    0.913  0.020  1.066

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
 9JG  N22  C25  N28  112.62  3.000
 9JG  N28  C25  O27  123.51  3.000
 9JG  N22  C25  O27  123.85  3.000
 9JG  H1   N28  C29  116.77  3.000
 9JG  H1   N28  C25  118.83  3.000
 9JG  C29  N28  C25  122.07  3.000
 9JG  H3   C29  H2   106.95  3.000
 9JG  H3   C29  C30  109.84  3.000
 9JG  H2   C29  C30  109.86  3.000
 9JG  H3   C29  N28  108.98  3.000
 9JG  H2   C29  N28  110.89  3.000
 9JG  C30  C29  N28  110.27  3.000
 9JG  H6   C30  H5   108.21  3.000
 9JG  H6   C30  H4   107.53  3.000
 9JG  H5   C30  H4   108.15  3.000
 9JG  H6   C30  C29  111.46  3.000
 9JG  H5   C30  C29  111.29  3.000
 9JG  H4   C30  C29  110.06  3.000
 9JG  H7   N22  C19  115.23  3.000
 9JG  H7   N22  C25  116.93  3.000
 9JG  C19  N22  C25  126.73  3.000
 9JG  C16  C19  N17  122.67  3.000
 9JG  C16  C19  N22  119.21  3.000
 9JG  N17  C19  N22  118.06  3.000
 9JG  C13  N17  C19  118.39  3.000
 9JG  H8   C13  C10  120.02  3.000
 9JG  H8   C13  N17  115.20  3.000
 9JG  C10  C13  N17  124.78  3.000
 9JG  C8   C10  C12  120.64  3.000
 9JG  C12  C10  C13  116.63  3.000
 9JG  C8   C10  C13  122.72  3.000
 9JG  H9   C16  C12  120.65  3.000
 9JG  H9   C16  C19  119.66  3.000
 9JG  C12  C16  C19  119.69  3.000
 9JG  C15  C12  C16  123.10  3.000
 9JG  C15  C12  C10  119.08  3.000
 9JG  C16  C12  C10  117.78  3.000
 9JG  C14  C15  C18  119.37  3.000
 9JG  C18  C15  C12  121.88  3.000
 9JG  C14  C15  C12  118.75  3.000
 9JG  C20  C18  C21  117.26  3.000
 9JG  C20  C18  C15  121.80  3.000
 9JG  C21  C18  C15  120.90  3.000
 9JG  H10  C21  C24  119.91  3.000
 9JG  H10  C21  C18  120.96  3.000
 9JG  C24  C21  C18  119.13  3.000
 9JG  H11  C24  N26  116.63  3.000
 9JG  H11  C24  C21  119.76  3.000
 9JG  N26  C24  C21  123.61  3.000
 9JG  C23  N26  C24  117.28  3.000
 9JG  H12  C23  C20  119.68  3.000
 9JG  H12  C23  N26  116.66  3.000
 9JG  C20  C23  N26  123.66  3.000
 9JG  H13  C20  C23  119.78  3.000
 9JG  H13  C20  C18  121.15  3.000
 9JG  C23  C20  C18  119.07  3.000
 9JG  H14  C14  C11  118.68  3.000
 9JG  H14  C14  C15  119.53  3.000
 9JG  C11  C14  C15  121.76  3.000
 9JG  H15  C11  C8   119.96  3.000
 9JG  H15  C11  C14  118.84  3.000
 9JG  C8   C11  C14  121.19  3.000
 9JG  C6   C8   C11  119.63  3.000
 9JG  C11  C8   C10  118.54  3.000
 9JG  C6   C8   C10  121.83  3.000
 9JG  H17  C6   H16  106.67  3.000
 9JG  H17  C6   N4   108.62  3.000
 9JG  H16  C6   N4   110.06  3.000
 9JG  H17  C6   C8   111.12  3.000
 9JG  H16  C6   C8   108.77  3.000
 9JG  N4   C6   C8   111.49  3.000
 9JG  H18  N4   C2   118.64  3.000
 9JG  H18  N4   C6   117.53  3.000
 9JG  C2   N4   C6   123.35  3.000
 9JG  O3   C2   O1   123.49  3.000
 9JG  O3   C2   N4   110.65  3.000
 9JG  O1   C2   N4   125.86  3.000
 9JG  C5   O3   C2   116.16  3.000
 9JG  H20  C5   H19  107.73  3.000
 9JG  H20  C5   C7   109.79  3.000
 9JG  H19  C5   C7   109.83  3.000
 9JG  H20  C5   O3   111.07  3.000
 9JG  H19  C5   O3   111.04  3.000
 9JG  C7   C5   O3   107.40  3.000
 9JG  C9   C7   C5   180.00  3.000
 9JG  H21  C9   C7   180.00  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
 9JG  CONST_01  C10  C13  N17  C19     0.00   0.0  0
 9JG  CONST_02  C10  C12  C16  C19     0.00   0.0  0
 9JG  CONST_03  C15  C12  C16  C19   180.00   0.0  0
 9JG  CONST_04  C8   C10  C13  N17   180.00   0.0  0
 9JG  CONST_05  C12  C10  C13  N17     0.00   0.0  0
 9JG  CONST_06  C12  C16  C19  N17     0.00   0.0  0
 9JG  CONST_07  C16  C19  N17  C13     0.00   0.0  0
 9JG  CONST_08  C11  C8   C10  C13   180.00   0.0  0
 9JG  CONST_09  C16  C12  C10  C13     0.00   0.0  0
 9JG  CONST_10  C15  C12  C10  C13   180.00   0.0  0
 9JG  CONST_11  C14  C11  C8   C10     0.00   0.0  0
 9JG  CONST_12  C14  C15  C12  C10     0.00   0.0  0
 9JG  CONST_13  C18  C15  C12  C10   180.00   0.0  0
 9JG  CONST_14  C8   C10  C12  C16   180.00   0.0  0
 9JG  CONST_15  C14  C15  C12  C16   180.00   0.0  0
 9JG  CONST_16  C18  C15  C12  C16     0.00   0.0  0
 9JG  CONST_17  C11  C8   C10  C12     0.00   0.0  0
 9JG  CONST_18  C11  C14  C15  C12     0.00   0.0  0
 9JG  CONST_21  C8   C10  C12  C15     0.00   0.0  0
 9JG  CONST_22  C8   C11  C14  C15     0.00   0.0  0
 9JG  CONST_23  C24  C21  C18  C15   180.00   0.0  0
 9JG  CONST_24  C23  C20  C18  C15   180.00   0.0  0
 9JG  CONST_25  C11  C14  C15  C18   180.00   0.0  0
 9JG  CONST_26  N26  C24  C21  C18     0.00   0.0  0
 9JG  CONST_27  N26  C23  C20  C18     0.00   0.0  0
 9JG  CONST_29  C23  C20  C18  C21     0.00   0.0  0
 9JG  CONST_30  C23  N26  C24  C21     0.00   0.0  0
 9JG  CONST_31  C20  C18  C21  C24     0.00   0.0  0
 9JG  CONST_32  C20  C23  N26  C24     0.00   0.0  0
 9JG  CONST_34  C13  N17  C19  N22   180.00   0.0  0
 9JG  CONST_35  C12  C16  C19  N22   180.00   0.0  0
 9JG  CONST_36  C6   C8   C10  C13     0.00   0.0  0
 9JG  CONST_37  C6   C8   C10  C12   180.00   0.0  0
 9JG  CONST_38  C6   C8   C11  C14   180.00   0.0  0
 9JG  CONST_39  H8   C13  N17  C19   180.00   0.0  0
 9JG  CONST_40  H9   C16  C19  N17   180.00   0.0  0
 9JG  CONST_41  H15  C11  C8   C10   180.00   0.0  0
 9JG  CONST_42  H14  C14  C15  C12   180.00   0.0  0
 9JG  CONST_43  H10  C21  C18  C15     0.00   0.0  0
 9JG  CONST_44  H13  C20  C18  C15     0.00   0.0  0
 9JG  CONST_45  H11  C24  C21  C18   180.00   0.0  0
 9JG  CONST_46  H12  C23  C20  C18   180.00   0.0  0
 9JG  CONST_50  C19  N22  C25  O27     0.00   0.0  0
 9JG  CONST_51  C19  N22  C25  N28   180.00   0.0  0
 9JG  CONST_52  C29  N28  C25  O27     0.00   0.0  0
 9JG  CONST_53  N22  C25  N28  C29   180.00   0.0  0
 9JG  CONST_54  H1   N28  C25  O27   180.00   0.0  0
 9JG  Var_01    N4   C6   C8   C10    69.26  30.0  3
 9JG  Var_02    C2   N4   C6   C8   -133.93  30.0  3
 9JG  Var_03    C30  C29  N28  C25   165.79  30.0  3
 9JG  Var_04    O1   C2   N4   C6      4.49  30.0  2
 9JG  Var_05    C7   C5   O3   C2    179.55  30.0  1
 9JG  Var_06    H4   C30  C29  N28   178.44  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
 9JG  plan-1  C15  0.020
 9JG  plan-1  C18  0.020
 9JG  plan-1  C21  0.020
 9JG  plan-1  C24  0.020
 9JG  plan-1  N26  0.020
 9JG  plan-1  C23  0.020
 9JG  plan-1  C20  0.020
 9JG  plan-1  H10  0.020
 9JG  plan-1  H11  0.020
 9JG  plan-1  H12  0.020
 9JG  plan-1  H13  0.020
 9JG  plan-2  N22  0.020
 9JG  plan-2  C19  0.020
 9JG  plan-2  N17  0.020
 9JG  plan-2  C13  0.020
 9JG  plan-2  C10  0.020
 9JG  plan-2  C16  0.020
 9JG  plan-2  C12  0.020
 9JG  plan-2  C15  0.020
 9JG  plan-2  C18  0.020
 9JG  plan-2  C14  0.020
 9JG  plan-2  C11  0.020
 9JG  plan-2  C8   0.020
 9JG  plan-2  C6   0.020
 9JG  plan-2  H8   0.020
 9JG  plan-2  H9   0.020
 9JG  plan-2  H14  0.020
 9JG  plan-2  H15  0.020
 9JG  plan-3  O27  0.020
 9JG  plan-3  C25  0.020
 9JG  plan-3  N28  0.020
 9JG  plan-3  C29  0.020
 9JG  plan-3  N22  0.020
 9JG  plan-3  C19  0.020
 9JG  plan-3  H1   0.020
 9JG  plan-3  H7   0.020
 9JG  plan-4  N4   0.020
 9JG  plan-4  C2   0.020
 9JG  plan-4  O1   0.020
 9JG  plan-4  O3   0.020

