# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:33:53 2022
#   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  29  18  .  2022-09-15  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_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  335.5553  33.3137  154.6827
 2JP  C2   C  CR66   0   0.235  335.1289  31.9756  154.7769
 2JP  C5   C  CR16   0  -0.311  335.8053  30.8974  154.1583
 2JP  C7   C  CR16   0  -0.241  335.3254  29.6232  154.2888
 2JP  C8   C  CR16   0  -0.260  334.1560  29.3577  155.0372
 2JP  C3   C  CR16   0  -0.300  333.4821  30.3817  155.6425
 2JP  C1   C  CR66   0  -0.008  333.9564  31.7064  155.5210
 2JP  C4   C  CR16   0  -0.096  333.3102  32.8051  156.1265
 2JP  N1   N  N      0  -0.412  333.7292  34.0378  156.0486
 2JP  C10  C  CR6    0   0.505  334.8377  34.2935  155.3272
 2JP  N2   N  NH1    0  -0.721  335.2947  35.6115  155.2940
 2JP  C12  C  C      0   0.505  334.5458  36.7588  155.2834
 2JP  O2   O  O      0  -0.452  333.3315  36.7685  155.2418
 2JP  C13  C  CH2    0  -0.560  335.3706  38.0195  155.3841
 2JP  C11  C  CH2    0  -0.582  335.5370  38.4179  156.8508
 2JP  C9   C  C      0   0.417  336.3545  39.7070  157.0905
 2JP  O3   O  OC    -1  -0.616  336.4018  40.0934  158.2749
 2JP  O1   O  O      0  -0.599  336.8985  40.2395  156.1046
 2JP  H1   H  HCR6   0   0.273  336.4390  33.5625  154.1073
 2JP  H2   H  HCR6   0   0.259  336.7025  31.0935  153.5844
 2JP  H3   H  HCR6   0   0.264  335.8466  28.8017  153.8144
 2JP  H4   H  HCR6   0   0.262  333.7996  28.3402  155.1275
 2JP  H5   H  HCR6   0   0.261  332.5838  30.1924  156.2179
 2JP  H6   H  HCR6   0   0.268  332.4115  32.6299  156.7119
 2JP  H7   H  HNH1   0   0.415  336.2856  35.7237  155.1447
 2JP  H8   H  HCH2   0   0.241  336.3506  37.8913  154.9208
 2JP  H9   H  HCH2   0   0.250  334.8541  38.8095  154.8386
 2JP  H10  H  HCH2   0   0.231  334.5527  38.5404  157.3126
 2JP  H11  H  HCH2   0   0.233  336.0188  37.6038  157.4028

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  1.375  0.020  1.375
 2JP  C3   C1   aromatic  1.412  0.020  1.412
 2JP  C1   C4   aromatic  1.411  0.020  1.411
 2JP  C10  N2   single    1.395  0.020  1.395
 2JP  C10  N1   aromatic  1.347  0.020  1.347
 2JP  N2   C12  single    1.370  0.020  1.370
 2JP  C13  C12  single    1.510  0.020  1.510
 2JP  C13  C11  single    1.529  0.020  1.529
 2JP  C12  O2   double    1.215  0.020  1.215
 2JP  C4   N1   aromatic  1.304  0.020  1.304
 2JP  O1   C9   deloc     1.246  0.020  1.246
 2JP  C9   O3   deloc     1.247  0.020  1.247
 2JP  C9   C11  single    1.545  0.020  1.545
 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

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  120.73  3.000
 2JP  H1   C6   C2   120.06  3.000
 2JP  C10  C6   C2   119.21  3.000
 2JP  C1   C2   C5   118.76  3.000
 2JP  C1   C2   C6   117.86  3.000
 2JP  C5   C2   C6   123.39  3.000
 2JP  H2   C5   C7   120.66  3.000
 2JP  H2   C5   C2   119.32  3.000
 2JP  C7   C5   C2   120.03  3.000
 2JP  H3   C7   C8   119.20  3.000
 2JP  H3   C7   C5   119.75  3.000
 2JP  C8   C7   C5   121.04  3.000
 2JP  H4   C8   C3   120.34  3.000
 2JP  H4   C8   C7   119.56  3.000
 2JP  C3   C8   C7   120.10  3.000
 2JP  H5   C3   C1   119.20  3.000
 2JP  H5   C3   C8   120.86  3.000
 2JP  C1   C3   C8   119.94  3.000
 2JP  C4   C1   C3   122.66  3.000
 2JP  C4   C1   C2   117.20  3.000
 2JP  C3   C1   C2   120.14  3.000
 2JP  H6   C4   N1   116.75  3.000
 2JP  H6   C4   C1   118.97  3.000
 2JP  N1   C4   C1   124.27  3.000
 2JP  C10  N1   C4   118.41  3.000
 2JP  N2   C10  N1   117.49  3.000
 2JP  N1   C10  C6   123.04  3.000
 2JP  N2   C10  C6   119.41  3.000
 2JP  H7   N2   C12  116.28  3.000
 2JP  H7   N2   C10  115.50  3.000
 2JP  C12  N2   C10  127.74  3.000
 2JP  C13  C12  O2   122.79  3.000
 2JP  O2   C12  N2   123.59  3.000
 2JP  C13  C12  N2   113.58  3.000
 2JP  H9   C13  H8   107.34  3.000
 2JP  H9   C13  C11  110.04  3.000
 2JP  H8   C13  C11  109.88  3.000
 2JP  H9   C13  C12  108.23  3.000
 2JP  H8   C13  C12  111.35  3.000
 2JP  C11  C13  C12  109.94  3.000
 2JP  H11  C11  H10  105.44  3.000
 2JP  H11  C11  C9   108.01  3.000
 2JP  H10  C11  C9   108.49  3.000
 2JP  H11  C11  C13  109.73  3.000
 2JP  H10  C11  C13  109.64  3.000
 2JP  C9   C11  C13  115.07  3.000
 2JP  O1   C9   O3   127.08  3.000
 2JP  O3   C9   C11  115.21  3.000
 2JP  O1   C9   C11  117.71  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
 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  Var_01    C11  C13  C12  N2    -90.99  30.0  1
 2JP  Var_02    C9   C11  C13  C12  -179.43  30.0  3
 2JP  Var_03    O1   C9   C11  C13    -6.07  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

