# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 20:40:27 2021
#   Inital geometry file: a 80 line input string
#   Ligand name: 4-(isoquinolin-3-ylamino)-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCC(=O)Nc1cc2ccccc2cn1
#
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
 2JP  2JP  '4-(isoquinolin-3-ylamino)-4-oxobutanoic acid'  ligand  30  18  .  2022-09-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2JP
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
 2JP  C6   C  CR16  0  -0.462  335.5874  33.3280  154.7351
 2JP  C2   C  CR66  0   0.235  335.1413  31.9962  154.8245
 2JP  C5   C  CR16  0  -0.312  335.8389  30.9028  154.2588
 2JP  C7   C  CR16  0  -0.242  335.3382  29.6358  154.3805
 2JP  C8   C  CR16  0  -0.261  334.1258  29.3944  155.0662
 2JP  C3   C  CR16  0  -0.301  333.4311  30.4337  155.6198
 2JP  C1   C  CR66  0  -0.007  333.9266  31.7516  155.5075
 2JP  C4   C  CR16  0  -0.094  333.2619  32.8657  156.0633
 2JP  N1   N  N     0  -0.414  333.6986  34.0933  155.9909
 2JP  C10  C  CR6   0   0.508  334.8461  34.3224  155.3257
 2JP  N2   N  NH1   0  -0.719  335.3192  35.6367  155.2880
 2JP  C12  C  C     0   0.511  334.5815  36.7822  155.2236
 2JP  O2   O  O     0  -0.449  333.3688  36.8094  155.1796
 2JP  C13  C  CH2   0  -0.575  335.4193  38.0435  155.2552
 2JP  C11  C  CH2   0  -0.579  335.6341  38.4842  156.6998
 2JP  C9   C  C     0   0.557  336.4203  39.7627  156.8045
 2JP  O3   O  OH1   0  -0.594  336.6111  40.1155  158.0703
 2JP  O1   O  O     0  -0.441  336.8332  40.4004  155.8691
 2JP  H1   H  HCR6  0   0.276  336.5042  33.5605  154.2071
 2JP  H2   H  HCR6  0   0.261  336.7673  31.0813  153.7309
 2JP  H3   H  HCR6  0   0.267  335.8752  28.8019  153.9473
 2JP  H4   H  HCR6  0   0.265  333.7531  28.3824  155.1498
 2JP  H5   H  HCR6  0   0.263  332.5014  30.2596  156.1477
 2JP  H6   H  HCR6  0   0.270  332.3327  32.7088  156.6040
 2JP  H7   H  HNH1  0   0.419  336.3145  35.7341  155.1578
 2JP  H8   H  HCH2  0   0.268  336.3820  37.8884  154.7644
 2JP  H9   H  HCH2  0   0.278  334.8871  38.8153  154.7005
 2JP  H10  H  HCH2  0   0.296  334.6749  38.6309  157.2046
 2JP  H11  H  HCH2  0   0.293  336.1573  37.7120  157.2706
 2JP  H12  H  HOH1  0   0.481  337.1183  40.9401  158.1123

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
 2JP  C7   C5   aromatic  1.368  0.020  1.368
 2JP  C7   C8   aromatic  1.414  0.020  1.414
 2JP  C5   C2   aromatic  1.415  0.020  1.415
 2JP  C8   C3   aromatic  1.367  0.020  1.367
 2JP  C2   C6   aromatic  1.407  0.020  1.407
 2JP  C2   C1   aromatic  1.415  0.020  1.415
 2JP  C6   C10  aromatic  1.374  0.020  1.374
 2JP  C3   C1   aromatic  1.412  0.020  1.412
 2JP  C1   C4   aromatic  1.411  0.020  1.411
 2JP  C10  N2   single    1.397  0.020  1.397
 2JP  C10  N1   aromatic  1.346  0.020  1.346
 2JP  N2   C12  single    1.364  0.020  1.364
 2JP  C13  C12  single    1.514  0.020  1.514
 2JP  C13  C11  single    1.526  0.020  1.526
 2JP  C12  O2   double    1.214  0.020  1.214
 2JP  C4   N1   aromatic  1.305  0.020  1.305
 2JP  O1   C9   double    1.205  0.020  1.205
 2JP  C9   O3   single    1.328  0.020  1.328
 2JP  C9   C11  single    1.505  0.020  1.505
 2JP  C6   H1   single    0.930  0.020  1.080
 2JP  C5   H2   single    0.930  0.020  1.080
 2JP  C7   H3   single    0.930  0.020  1.080
 2JP  C8   H4   single    0.930  0.020  1.080
 2JP  C3   H5   single    0.930  0.020  1.080
 2JP  C4   H6   single    0.930  0.020  1.080
 2JP  N2   H7   single    0.860  0.020  1.020
 2JP  C13  H8   single    0.970  0.020  1.090
 2JP  C13  H9   single    0.970  0.020  1.090
 2JP  C11  H10  single    0.970  0.020  1.090
 2JP  C11  H11  single    0.970  0.020  1.090
 2JP  O3   H12  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
 2JP  H1   C6   C10  120.72  3.000
 2JP  H1   C6   C2   120.16  3.000
 2JP  C10  C6   C2   119.12  3.000
 2JP  C1   C2   C5   118.86  3.000
 2JP  C1   C2   C6   117.81  3.000
 2JP  C5   C2   C6   123.33  3.000
 2JP  H2   C5   C7   120.66  3.000
 2JP  H2   C5   C2   119.36  3.000
 2JP  C7   C5   C2   119.98  3.000
 2JP  H3   C7   C8   119.22  3.000
 2JP  H3   C7   C5   119.76  3.000
 2JP  C8   C7   C5   121.02  3.000
 2JP  H4   C8   C3   120.31  3.000
 2JP  H4   C8   C7   119.53  3.000
 2JP  C3   C8   C7   120.16  3.000
 2JP  H5   C3   C1   119.33  3.000
 2JP  H5   C3   C8   120.75  3.000
 2JP  C1   C3   C8   119.92  3.000
 2JP  C4   C1   C3   122.68  3.000
 2JP  C4   C1   C2   117.26  3.000
 2JP  C3   C1   C2   120.06  3.000
 2JP  H6   C4   N1   116.73  3.000
 2JP  H6   C4   C1   119.00  3.000
 2JP  N1   C4   C1   124.27  3.000
 2JP  C10  N1   C4   118.22  3.000
 2JP  N2   C10  N1   117.52  3.000
 2JP  N1   C10  C6   123.32  3.000
 2JP  N2   C10  C6   119.11  3.000
 2JP  H7   N2   C12  116.53  3.000
 2JP  H7   N2   C10  115.37  3.000
 2JP  C12  N2   C10  127.45  3.000
 2JP  C13  C12  O2   122.34  3.000
 2JP  O2   C12  N2   124.11  3.000
 2JP  C13  C12  N2   113.52  3.000
 2JP  H9   C13  H8   107.61  3.000
 2JP  H9   C13  C11  110.26  3.000
 2JP  H8   C13  C11  110.04  3.000
 2JP  H9   C13  C12  108.01  3.000
 2JP  H8   C13  C12  111.11  3.000
 2JP  C11  C13  C12  109.77  3.000
 2JP  H11  C11  H10  105.87  3.000
 2JP  H11  C11  C9   108.28  3.000
 2JP  H10  C11  C9   108.19  3.000
 2JP  H11  C11  C13  110.95  3.000
 2JP  H10  C11  C13  110.63  3.000
 2JP  C9   C11  C13  112.64  3.000
 2JP  O1   C9   O3   123.38  3.000
 2JP  O3   C9   C11  111.54  3.000
 2JP  O1   C9   C11  125.08  3.000
 2JP  H12  O3   C9   110.04  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
 2JP  CONST_01  C7   C5   C2   C6    180.00   0.0  0
 2JP  CONST_02  C3   C1   C2   C6    180.00   0.0  0
 2JP  CONST_03  C4   C1   C2   C6      0.00   0.0  0
 2JP  CONST_04  C4   N1   C10  C6      0.00   0.0  0
 2JP  CONST_05  C8   C7   C5   C2      0.00   0.0  0
 2JP  CONST_06  N1   C10  C6   C2      0.00   0.0  0
 2JP  CONST_07  C8   C3   C1   C2      0.00   0.0  0
 2JP  CONST_08  N1   C4   C1   C2      0.00   0.0  0
 2JP  CONST_09  C3   C8   C7   C5      0.00   0.0  0
 2JP  CONST_10  C10  C6   C2   C5    180.00   0.0  0
 2JP  CONST_11  C3   C1   C2   C5      0.00   0.0  0
 2JP  CONST_12  C4   C1   C2   C5    180.00   0.0  0
 2JP  CONST_13  C1   C2   C5   C7      0.00   0.0  0
 2JP  CONST_14  C1   C3   C8   C7      0.00   0.0  0
 2JP  CONST_15  C4   C1   C3   C8    180.00   0.0  0
 2JP  CONST_16  N1   C4   C1   C3    180.00   0.0  0
 2JP  CONST_17  C10  C6   C2   C1      0.00   0.0  0
 2JP  CONST_18  C10  N1   C4   C1      0.00   0.0  0
 2JP  CONST_19  N2   C10  C6   C2    180.00   0.0  0
 2JP  CONST_20  N2   C10  N1   C4    180.00   0.0  0
 2JP  CONST_21  H2   C5   C2   C6      0.00   0.0  0
 2JP  CONST_22  H3   C7   C5   C2    180.00   0.0  0
 2JP  CONST_23  H5   C3   C1   C2    180.00   0.0  0
 2JP  CONST_24  H6   C4   C1   C2    180.00   0.0  0
 2JP  CONST_25  H4   C8   C7   C5    180.00   0.0  0
 2JP  CONST_26  H1   C6   C2   C5      0.00   0.0  0
 2JP  CONST_30  C13  C12  N2   C10   180.00   0.0  0
 2JP  CONST_31  O2   C12  N2   C10     0.00   0.0  0
 2JP  CONST_32  H12  O3   C9   C11   180.00   0.0  0
 2JP  Var_01    C11  C13  C12  N2    -89.13  30.0  1
 2JP  Var_02    C9   C11  C13  C12  -177.97  30.0  3
 2JP  Var_03    O1   C9   C11  C13     0.92  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
 2JP  plan-1  C6   0.020
 2JP  plan-1  C2   0.020
 2JP  plan-1  C5   0.020
 2JP  plan-1  C7   0.020
 2JP  plan-1  C8   0.020
 2JP  plan-1  C3   0.020
 2JP  plan-1  C1   0.020
 2JP  plan-1  C4   0.020
 2JP  plan-1  N1   0.020
 2JP  plan-1  C10  0.020
 2JP  plan-1  N2   0.020
 2JP  plan-1  H1   0.020
 2JP  plan-1  H2   0.020
 2JP  plan-1  H3   0.020
 2JP  plan-1  H4   0.020
 2JP  plan-1  H5   0.020
 2JP  plan-1  H6   0.020
 2JP  plan-2  C10  0.020
 2JP  plan-2  N2   0.020
 2JP  plan-2  C12  0.020
 2JP  plan-2  O2   0.020
 2JP  plan-2  C13  0.020
 2JP  plan-2  H7   0.020
 2JP  plan-3  C11  0.020
 2JP  plan-3  C9   0.020
 2JP  plan-3  O3   0.020
 2JP  plan-3  O1   0.020
 2JP  plan-3  H12  0.020

