# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 00:51:31 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 5-amino-3-(4-chlorophenyl)isoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc2C(=O)NC(=Cc12)c3ccc(Cl)cc3
#
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
 CDJ  CDJ  5-amino-3-(4-chlorophenyl)isoquinolin-1(2H)-one  ligand  30  19  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CDJ
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
 CDJ  C1    C   CR16  0  -0.255  -5.1045  -0.1669  -0.0904
 CDJ  C2    C   CR16  0  -0.321  -4.6087  -1.4585  -0.2552
 CDJ  C3    C   CR6   0   0.247  -3.2447  -1.7195  -0.2363
 CDJ  C4    C   CR66  0   0.206  -2.3474  -0.6327  -0.0584
 CDJ  C5    C   CR66  0  -0.164  -2.8713   0.6590   0.1295
 CDJ  C6    C   CR16  0  -0.317  -4.2483   0.8934   0.1129
 CDJ  N7    N   NH2   0  -0.858  -2.7648  -2.9956  -0.4457
 CDJ  C11   C   CR6   0   0.513  -1.9670   1.7895   0.3502
 CDJ  N12   N   NR16  0  -0.742  -0.6342   1.4810   0.3320
 CDJ  O13   O   O     0  -0.477  -2.3379   2.9381   0.5540
 CDJ  C14   C   CR6   0   0.075   1.3652   0.1372   0.0551
 CDJ  C15   C   CR16  0  -0.311   2.1414   1.1712  -0.4698
 CDJ  C16   C   CR16  0  -0.193   3.5218   1.0684  -0.5263
 CDJ  C17   C   CR6   0  -0.049   4.1349  -0.0808  -0.0534
 CDJ  C18   C   CR16  0  -0.193   3.3872  -1.1225   0.4747
 CDJ  C19   C   CR16  0  -0.307   2.0092  -1.0059   0.5293
 CDJ  CL    CL  CL    0  -0.119   5.8586  -0.2154  -0.1178
 CDJ  CAI   C   CR6   0   0.388  -0.1004   0.2362   0.1057
 CDJ  CAH   C   CR16  0  -0.473  -0.9281  -0.8152  -0.0888
 CDJ  H1    H   HCR6  0   0.259  -6.1745  -0.0064  -0.1095
 CDJ  H2    H   HCR6  0   0.265  -5.3005  -2.2812  -0.3924
 CDJ  H6    H   HCR6  0   0.255  -4.6293   1.8944   0.2577
 CDJ  H71N  H   HNH2  0   0.384  -3.4633  -3.7201  -0.3875
 CDJ  H72N  H   HNH2  0   0.385  -1.9437  -3.2560   0.0772
 CDJ  HAH   H   HCR6  0   0.266  -0.4978  -1.7766  -0.3266
 CDJ  H12   H   HNR6  0   0.418  -0.0065   2.2477   0.5350
 CDJ  H15   H   HCR6  0   0.274   1.6783   2.0652  -0.8677
 CDJ  H19   H   HCR6  0   0.272   1.4345  -1.8108   0.9678
 CDJ  H16   H   HCR6  0   0.287   4.1077   1.8758  -0.9433
 CDJ  H18   H   HCR6  0   0.287   3.8712  -2.0119   0.8539

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
 CDJ  C1   C2    aromatic  1.393  0.020  1.393
 CDJ  C1   C6    aromatic  1.378  0.020  1.378
 CDJ  C2   C3    aromatic  1.389  0.020  1.389
 CDJ  C3   C4    aromatic  1.421  0.020  1.421
 CDJ  C3   N7    single    1.379  0.020  1.379
 CDJ  C4   C5    aromatic  1.406  0.020  1.406
 CDJ  C4   CAH   single    1.431  0.020  1.431
 CDJ  C5   C6    aromatic  1.397  0.020  1.397
 CDJ  C5   C11   single    1.464  0.020  1.464
 CDJ  C11  N12   single    1.368  0.020  1.368
 CDJ  C11  O13   double    1.224  0.020  1.224
 CDJ  N12  CAI   single    1.373  0.020  1.373
 CDJ  C14  C15   aromatic  1.395  0.020  1.395
 CDJ  C14  C19   aromatic  1.395  0.020  1.395
 CDJ  C14  CAI   single    1.470  0.020  1.470
 CDJ  C15  C16   aromatic  1.385  0.020  1.385
 CDJ  C16  C17   aromatic  1.386  0.020  1.386
 CDJ  C17  C18   aromatic  1.387  0.020  1.387
 CDJ  C17  CL    single    1.730  0.020  1.730
 CDJ  C18  C19   aromatic  1.384  0.020  1.384
 CDJ  CAI  CAH   double    1.352  0.020  1.352
 CDJ  C1   H1    single    0.930  0.020  1.080
 CDJ  C2   H2    single    0.930  0.020  1.080
 CDJ  C6   H6    single    0.930  0.020  1.080
 CDJ  N7   H71N  single    0.890  0.020  1.040
 CDJ  N7   H72N  single    0.890  0.020  1.040
 CDJ  CAH  HAH   single    0.930  0.020  1.080
 CDJ  N12  H12   single    0.860  0.020  1.020
 CDJ  C15  H15   single    0.930  0.020  1.080
 CDJ  C19  H19   single    0.930  0.020  1.080
 CDJ  C16  H16   single    0.930  0.020  1.080
 CDJ  C18  H18   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
 CDJ  H1    C1   C6    120.19  3.000
 CDJ  H1    C1   C2    119.16  3.000
 CDJ  C6    C1   C2    120.64  3.000
 CDJ  H2    C2   C3    119.08  3.000
 CDJ  H2    C2   C1    119.44  3.000
 CDJ  C3    C2   C1    121.47  3.000
 CDJ  N7    C3   C4    120.47  3.000
 CDJ  N7    C3   C2    120.90  3.000
 CDJ  C4    C3   C2    118.57  3.000
 CDJ  CAH   C4   C5    119.30  3.000
 CDJ  CAH   C4   C3    121.74  3.000
 CDJ  C5    C4   C3    118.95  3.000
 CDJ  C11   C5   C6    118.75  3.000
 CDJ  C11   C5   C4    119.94  3.000
 CDJ  C6    C5   C4    121.31  3.000
 CDJ  H6    C6   C5    120.09  3.000
 CDJ  H6    C6   C1    120.89  3.000
 CDJ  C5    C6   C1    119.02  3.000
 CDJ  H72N  N7   H71N  110.42  3.000
 CDJ  H72N  N7   C3    116.34  3.000
 CDJ  H71N  N7   C3    114.52  3.000
 CDJ  O13   C11  N12   120.60  3.000
 CDJ  O13   C11  C5    124.22  3.000
 CDJ  N12   C11  C5    115.18  3.000
 CDJ  H12   N12  CAI   118.62  3.000
 CDJ  H12   N12  C11   115.53  3.000
 CDJ  CAI   N12  C11   125.82  3.000
 CDJ  CAI   C14  C19   120.25  3.000
 CDJ  CAI   C14  C15   121.18  3.000
 CDJ  C19   C14  C15   118.57  3.000
 CDJ  H15   C15  C16   118.20  3.000
 CDJ  H15   C15  C14   120.81  3.000
 CDJ  C16   C15  C14   120.97  3.000
 CDJ  H16   C16  C17   120.74  3.000
 CDJ  H16   C16  C15   120.02  3.000
 CDJ  C17   C16  C15   119.24  3.000
 CDJ  CL    C17  C18   119.53  3.000
 CDJ  CL    C17  C16   119.51  3.000
 CDJ  C18   C17  C16   120.96  3.000
 CDJ  H18   C18  C19   120.08  3.000
 CDJ  H18   C18  C17   120.67  3.000
 CDJ  C19   C18  C17   119.24  3.000
 CDJ  H19   C19  C18   118.83  3.000
 CDJ  H19   C19  C14   120.14  3.000
 CDJ  C18   C19  C14   121.02  3.000
 CDJ  CAH   CAI  C14   123.57  3.000
 CDJ  CAH   CAI  N12   119.39  3.000
 CDJ  C14   CAI  N12   117.02  3.000
 CDJ  HAH   CAH  CAI   118.69  3.000
 CDJ  HAH   CAH  C4    120.89  3.000
 CDJ  CAI   CAH  C4    120.31  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
 CDJ  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 CDJ  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 CDJ  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 CDJ  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 CDJ  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 CDJ  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 CDJ  CONST_07  C17   C16  C15  C14    0.00   0.0  0
 CDJ  CONST_08  C17   C18  C19  C14    0.00   0.0  0
 CDJ  CONST_09  C18   C19  C14  C15    0.00   0.0  0
 CDJ  CONST_10  C18   C17  C16  C15    0.00   0.0  0
 CDJ  CONST_11  C19   C14  C15  C16    0.00   0.0  0
 CDJ  CONST_12  C19   C18  C17  C16    0.00   0.0  0
 CDJ  CONST_13  CAI   C14  C15  C16  180.00   0.0  0
 CDJ  CONST_14  CAI   C14  C19  C18  180.00   0.0  0
 CDJ  CONST_15  CAI   N12  C11  C5     0.00   0.0  0
 CDJ  CONST_16  N7    C3   C2   C1   180.00   0.0  0
 CDJ  CONST_17  N7    C3   C4   C5   180.00   0.0  0
 CDJ  CONST_18  CAH   C4   C3   N7     0.00   0.0  0
 CDJ  CONST_19  CL    C17  C16  C15  180.00   0.0  0
 CDJ  CONST_20  CL    C17  C18  C19  180.00   0.0  0
 CDJ  CONST_21  CAI   N12  C11  O13  180.00   0.0  0
 CDJ  CONST_22  H6    C6   C1   C2   180.00   0.0  0
 CDJ  CONST_23  H1    C1   C2   C3   180.00   0.0  0
 CDJ  CONST_24  H2    C2   C3   C4   180.00   0.0  0
 CDJ  CONST_25  H16   C16  C15  C14  180.00   0.0  0
 CDJ  CONST_26  H18   C18  C19  C14  180.00   0.0  0
 CDJ  CONST_27  H19   C19  C14  C15  180.00   0.0  0
 CDJ  CONST_28  H15   C15  C16  C17  180.00   0.0  0
 CDJ  CONST_29  H12   N12  C11  C5   180.00   0.0  0
 CDJ  CONST_30  H71N  N7   C3   C2     0.00   0.0  0
 CDJ  Var_01    C15   C14  CAI  N12  -34.42  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
 CDJ  plan-1  C14   0.020
 CDJ  plan-1  C15   0.020
 CDJ  plan-1  C16   0.020
 CDJ  plan-1  C17   0.020
 CDJ  plan-1  C18   0.020
 CDJ  plan-1  C19   0.020
 CDJ  plan-1  CL    0.020
 CDJ  plan-1  CAI   0.020
 CDJ  plan-1  H15   0.020
 CDJ  plan-1  H19   0.020
 CDJ  plan-1  H16   0.020
 CDJ  plan-1  H18   0.020
 CDJ  plan-2  C1    0.020
 CDJ  plan-2  C2    0.020
 CDJ  plan-2  C3    0.020
 CDJ  plan-2  C4    0.020
 CDJ  plan-2  C5    0.020
 CDJ  plan-2  C6    0.020
 CDJ  plan-2  N7    0.020
 CDJ  plan-2  C11   0.020
 CDJ  plan-2  N12   0.020
 CDJ  plan-2  O13   0.020
 CDJ  plan-2  C14   0.020
 CDJ  plan-2  CAI   0.020
 CDJ  plan-2  CAH   0.020
 CDJ  plan-2  H1    0.020
 CDJ  plan-2  H2    0.020
 CDJ  plan-2  H6    0.020
 CDJ  plan-2  HAH   0.020
 CDJ  plan-2  H12   0.020
 CDJ  plan-3  C3    0.020
 CDJ  plan-3  N7    0.020
 CDJ  plan-3  H71N  0.020
 CDJ  plan-3  H72N  0.020

