# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 14:22:28 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 3-(4-chlorophenyl)-5-methoxyisoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2C(=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
 SGW  SGW  3-(4-chlorophenyl)-5-methoxyisoquinolin-1(2H)-one  ligand  32  20  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SGW
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
 SGW  C1    C   CR16  0  -0.246  -4.9342   0.4695   0.0913
 SGW  C2    C   CR16  0  -0.384  -4.5543  -0.8707  -0.0419
 SGW  C3    C   CR6   0   0.352  -3.2172  -1.2168  -0.0721
 SGW  C4    C   CR66  0   0.137  -2.2228  -0.2116   0.0314
 SGW  C5    C   CR66  0  -0.143  -2.6328   1.1238   0.1653
 SGW  C6    C   CR16  0  -0.312  -3.9903   1.4626   0.1960
 SGW  C11   C   CR6   0   0.517  -1.6326   2.1851   0.2879
 SGW  N12   N   NR16  0  -0.741  -0.3320   1.7615   0.2534
 SGW  O13   O   O     0  -0.476  -1.9009   3.3712   0.4261
 SGW  C14   C   CR6   0   0.074   1.5384   0.2329   0.0471
 SGW  C15   C   CR16  0  -0.310   2.3935   1.1580  -0.5526
 SGW  C16   C   CR16  0  -0.193   3.7587   0.9307  -0.6153
 SGW  C17   C   CR6   0  -0.049   4.2765  -0.2346  -0.0732
 SGW  C18   C   CR16  0  -0.193   3.4489  -1.1709   0.5282
 SGW  C19   C   CR16  0  -0.307   2.0871  -0.9303   0.5879
 SGW  CL    CL  CL    0  -0.118   5.9808  -0.5233  -0.1435
 SGW  CAI   C   CR6   0   0.394   0.0873   0.4627   0.1041
 SGW  CAH   C   CR16  0  -0.458  -0.8280  -0.5267  -0.0074
 SGW  CAA   C   CH3   0  -0.437  -3.6915  -3.5324  -0.2861
 SGW  OAB   O   O2    0  -0.463  -2.7590  -2.4725  -0.1931
 SGW  H1    H   HCR6  0   0.265  -5.9877   0.7144   0.1132
 SGW  H2    H   HCR6  0   0.290  -5.3270  -1.6231  -0.1173
 SGW  H6    H   HCR6  0   0.259  -4.2861   2.4968   0.3030
 SGW  HAH   H   HCR6  0   0.272  -0.4967  -1.5424  -0.1587
 SGW  H12   H   HNR6  0   0.419   0.3640   2.4819   0.3939
 SGW  H15   H   HCR6  0   0.274   2.0058   2.0621  -1.0048
 SGW  H19   H   HCR6  0   0.273   1.4504  -1.6527   1.0811
 SGW  H16   H   HCR6  0   0.287   4.4067   1.6541  -1.0907
 SGW  H18   H   HCR6  0   0.287   3.8593  -2.0743   0.9576
 SGW  HAA1  H   HCH3  0   0.232  -4.3230  -3.5957   0.6034
 SGW  HAA2  H   HCH3  0   0.232  -4.3286  -3.4382  -1.1689
 SGW  HAA3  H   HCH3  0   0.263  -3.1101  -4.4468  -0.3692

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
 SGW  C1   C2    aromatic  1.399  0.020  1.399
 SGW  C1   C6    aromatic  1.374  0.020  1.374
 SGW  C2   C3    aromatic  1.382  0.020  1.382
 SGW  C3   C4    aromatic  1.418  0.020  1.418
 SGW  C3   OAB   single    1.342  0.020  1.342
 SGW  C4   C5    aromatic  1.403  0.020  1.403
 SGW  C4   CAH   single    1.430  0.020  1.430
 SGW  C5   C6    aromatic  1.399  0.020  1.399
 SGW  C5   C11   single    1.463  0.020  1.463
 SGW  C11  N12   single    1.368  0.020  1.368
 SGW  C11  O13   double    1.224  0.020  1.224
 SGW  N12  CAI   single    1.373  0.020  1.373
 SGW  C14  C15   aromatic  1.395  0.020  1.395
 SGW  C14  C19   aromatic  1.395  0.020  1.395
 SGW  C14  CAI   single    1.470  0.020  1.470
 SGW  C15  C16   aromatic  1.385  0.020  1.385
 SGW  C16  C17   aromatic  1.386  0.020  1.386
 SGW  C17  C18   aromatic  1.387  0.020  1.387
 SGW  C17  CL    single    1.730  0.020  1.730
 SGW  C18  C19   aromatic  1.384  0.020  1.384
 SGW  CAI  CAH   double    1.352  0.020  1.352
 SGW  CAA  OAB   single    1.415  0.020  1.415
 SGW  C1   H1    single    0.930  0.020  1.080
 SGW  C2   H2    single    0.930  0.020  1.080
 SGW  C6   H6    single    0.930  0.020  1.080
 SGW  CAH  HAH   single    0.930  0.020  1.080
 SGW  N12  H12   single    0.860  0.020  1.020
 SGW  C15  H15   single    0.930  0.020  1.080
 SGW  C19  H19   single    0.930  0.020  1.080
 SGW  C16  H16   single    0.930  0.020  1.080
 SGW  C18  H18   single    0.930  0.020  1.080
 SGW  CAA  HAA1  single    0.970  0.020  1.090
 SGW  CAA  HAA2  single    0.970  0.020  1.090
 SGW  CAA  HAA3  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
 SGW  H1    C1   C6    120.26  3.000
 SGW  H1    C1   C2    118.88  3.000
 SGW  C6    C1   C2    120.86  3.000
 SGW  H2    C2   C3    121.06  3.000
 SGW  H2    C2   C1    118.63  3.000
 SGW  C3    C2   C1    120.31  3.000
 SGW  OAB   C3   C4    115.50  3.000
 SGW  OAB   C3   C2    124.52  3.000
 SGW  C4    C3   C2    119.98  3.000
 SGW  CAH   C4   C5    119.81  3.000
 SGW  CAH   C4   C3    121.72  3.000
 SGW  C5    C4   C3    118.47  3.000
 SGW  C11   C5   C6    119.05  3.000
 SGW  C11   C5   C4    119.89  3.000
 SGW  C6    C5   C4    121.06  3.000
 SGW  H6    C6   C5    119.95  3.000
 SGW  H6    C6   C1    120.73  3.000
 SGW  C5    C6   C1    119.32  3.000
 SGW  O13   C11  N12   120.75  3.000
 SGW  O13   C11  C5    124.22  3.000
 SGW  N12   C11  C5    115.02  3.000
 SGW  H12   N12  CAI   118.60  3.000
 SGW  H12   N12  C11   115.47  3.000
 SGW  CAI   N12  C11   125.87  3.000
 SGW  CAI   C14  C19   120.22  3.000
 SGW  CAI   C14  C15   121.20  3.000
 SGW  C19   C14  C15   118.58  3.000
 SGW  H15   C15  C16   118.10  3.000
 SGW  H15   C15  C14   120.91  3.000
 SGW  C16   C15  C14   120.97  3.000
 SGW  H16   C16  C17   120.71  3.000
 SGW  H16   C16  C15   120.05  3.000
 SGW  C17   C16  C15   119.24  3.000
 SGW  CL    C17  C18   119.53  3.000
 SGW  CL    C17  C16   119.51  3.000
 SGW  C18   C17  C16   120.96  3.000
 SGW  H18   C18  C19   120.11  3.000
 SGW  H18   C18  C17   120.65  3.000
 SGW  C19   C18  C17   119.24  3.000
 SGW  H19   C19  C18   118.85  3.000
 SGW  H19   C19  C14   120.13  3.000
 SGW  C18   C19  C14   121.01  3.000
 SGW  CAH   CAI  C14   123.40  3.000
 SGW  CAH   CAI  N12   119.62  3.000
 SGW  C14   CAI  N12   116.97  3.000
 SGW  HAH   CAH  CAI   119.49  3.000
 SGW  HAH   CAH  C4    120.70  3.000
 SGW  CAI   CAH  C4    119.77  3.000
 SGW  HAA3  CAA  HAA2  108.82  3.000
 SGW  HAA3  CAA  HAA1  108.82  3.000
 SGW  HAA2  CAA  HAA1  109.01  3.000
 SGW  HAA3  CAA  OAB   106.42  3.000
 SGW  HAA2  CAA  OAB   111.89  3.000
 SGW  HAA1  CAA  OAB   111.76  3.000
 SGW  CAA   OAB  C3    118.80  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
 SGW  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 SGW  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 SGW  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 SGW  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 SGW  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 SGW  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 SGW  CONST_07  C17   C16  C15  C14    0.00   0.0  0
 SGW  CONST_08  C17   C18  C19  C14    0.00   0.0  0
 SGW  CONST_09  C18   C19  C14  C15    0.00   0.0  0
 SGW  CONST_10  C18   C17  C16  C15    0.00   0.0  0
 SGW  CONST_11  C19   C14  C15  C16    0.00   0.0  0
 SGW  CONST_12  C19   C18  C17  C16    0.00   0.0  0
 SGW  CONST_13  CAI   C14  C15  C16  180.00   0.0  0
 SGW  CONST_14  CAI   C14  C19  C18  180.00   0.0  0
 SGW  CONST_15  CAI   N12  C11  C5     0.00   0.0  0
 SGW  CONST_16  OAB   C3   C2   C1   180.00   0.0  0
 SGW  CONST_17  OAB   C3   C4   C5   180.00   0.0  0
 SGW  CONST_18  CL    C17  C16  C15  180.00   0.0  0
 SGW  CONST_19  CL    C17  C18  C19  180.00   0.0  0
 SGW  CONST_20  OAB   C3   C4   CAH    0.00   0.0  0
 SGW  CONST_21  CAI   N12  C11  O13  180.00   0.0  0
 SGW  CONST_22  H6    C6   C1   C2   180.00   0.0  0
 SGW  CONST_23  H1    C1   C2   C3   180.00   0.0  0
 SGW  CONST_24  H2    C2   C3   C4   180.00   0.0  0
 SGW  CONST_25  H16   C16  C15  C14  180.00   0.0  0
 SGW  CONST_26  H18   C18  C19  C14  180.00   0.0  0
 SGW  CONST_27  H19   C19  C14  C15  180.00   0.0  0
 SGW  CONST_28  H15   C15  C16  C17  180.00   0.0  0
 SGW  CONST_29  H12   N12  C11  C5   180.00   0.0  0
 SGW  Var_01    C15   C14  CAI  N12  -34.51  30.0  3
 SGW  Var_02    HAA1  CAA  OAB  C3   -60.95  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
 SGW  plan-1  C14  0.020
 SGW  plan-1  C15  0.020
 SGW  plan-1  C16  0.020
 SGW  plan-1  C17  0.020
 SGW  plan-1  C18  0.020
 SGW  plan-1  C19  0.020
 SGW  plan-1  CL   0.020
 SGW  plan-1  CAI  0.020
 SGW  plan-1  H15  0.020
 SGW  plan-1  H19  0.020
 SGW  plan-1  H16  0.020
 SGW  plan-1  H18  0.020
 SGW  plan-2  C1   0.020
 SGW  plan-2  C2   0.020
 SGW  plan-2  C3   0.020
 SGW  plan-2  C4   0.020
 SGW  plan-2  C5   0.020
 SGW  plan-2  C6   0.020
 SGW  plan-2  C11  0.020
 SGW  plan-2  N12  0.020
 SGW  plan-2  O13  0.020
 SGW  plan-2  C14  0.020
 SGW  plan-2  CAI  0.020
 SGW  plan-2  CAH  0.020
 SGW  plan-2  OAB  0.020
 SGW  plan-2  H1   0.020
 SGW  plan-2  H2   0.020
 SGW  plan-2  H6   0.020
 SGW  plan-2  HAH  0.020
 SGW  plan-2  H12  0.020

