# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 22:55:50 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 1-[(4S)-4-phenyl-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1C[C@@H](c2ccccc2)c3ccccc3C1
#
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
 T8A  T8A  1-[(4S)-4-phenyl-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one  ligand  36  19  .  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_T8A
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
 T8A  C10   C  CR16  0  -0.256   0.3439   3.3807   0.7516
 T8A  C13   C  CR16  0  -0.389   0.2321  -0.4017   0.3561
 T8A  C15   C  CR16  0  -0.327   2.4417  -1.4240   0.9983
 T8A  C17   C  CR16  0  -0.270   4.3979  -1.2055  -0.3848
 T8A  C20   C  C     0  -0.314  -0.6138  -1.2456  -0.6031
 T8A  C03   C  CH3   0  -0.806  -2.5000  -2.8735   0.8294
 T8A  C06   C  C     0  -0.345  -2.2703   0.4507  -0.9919
 T8A  C07   C  CR66  0   0.014  -1.3280   1.4587  -0.3799
 T8A  C08   C  CR16  0  -0.289  -1.6490   2.8128  -0.4527
 T8A  C09   C  CR16  0  -0.260  -0.8221   3.7732   0.1046
 T8A  C11   C  CR16  0  -0.284   0.6710   2.0371   0.8211
 T8A  C12   C  CR66  0   0.130  -0.1489   1.0624   0.2521
 T8A  C14   C  CR6   0   0.151   1.6986  -0.6574   0.1069
 T8A  C16   C  CR16  0  -0.240   3.7829  -1.6974   0.7574
 T8A  C18   C  CR16  0  -0.240   3.6635  -0.4400  -1.2834
 T8A  C19   C  CR16  0  -0.292   2.3255  -0.1688  -1.0389
 T8A  N05   N  NR6   0  -0.449  -2.0071  -0.8805  -0.4950
 T8A  O01   O  O     0  -0.498  -4.0703  -1.1358   0.3814
 T8A  H101  H  HCR6  0   0.254   0.9961   4.1196   1.1989
 T8A  H131  H  HCR6  0   0.276   0.0039  -0.7371   1.3754
 T8A  H151  H  HCR6  0   0.250   1.9682  -1.8094   1.8937
 T8A  H171  H  HCR6  0   0.255   5.4428  -1.4142  -0.5744
 T8A  H201  H  H     0   0.267  -0.2950  -1.0701  -1.6349
 T8A  H202  H  H     0   0.286  -0.4645  -2.3048  -0.4092
 T8A  H031  H  HCH3  0   0.261  -1.6432  -2.7600   1.4949
 T8A  H1    H  HCH3  0   0.272  -3.3246  -3.2894   1.4019
 T8A  H032  H  HCH3  0   0.270  -2.2236  -3.5934   0.0575
 T8A  H061  H  H     0   0.276  -3.3020   0.7190  -0.7767
 T8A  H062  H  H     0   0.267  -2.1621   0.4567  -2.0824
 T8A  H081  H  HCR6  0   0.251  -2.5665   3.1147  -0.9450
 T8A  H091  H  HCR6  0   0.255  -1.0894   4.8201   0.0435
 T8A  H111  H  HCR6  0   0.249   1.5851   1.7373   1.3196
 T8A  H161  H  HCR6  0   0.256   4.3455  -2.2930   1.4647
 T8A  H181  H  HCR6  0   0.255   4.1356  -0.0496  -2.1758
 T8A  H191  H  HCR6  0   0.249   1.7691   0.4381  -1.7439
 T8A  C02   C  C     0   0.514  -2.9312  -1.5561   0.2302

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
 T8A  O01  C02   double    1.224  0.020  1.224
 T8A  C02  C03   single    1.510  0.020  1.510
 T8A  C02  N05   single    1.355  0.020  1.355
 T8A  N05  C06   single    1.445  0.020  1.445
 T8A  C06  C07   single    1.510  0.020  1.510
 T8A  C07  C08   aromatic  1.394  0.020  1.394
 T8A  C08  C09   aromatic  1.384  0.020  1.384
 T8A  C09  C10   aromatic  1.390  0.020  1.390
 T8A  C10  C11   aromatic  1.385  0.020  1.385
 T8A  C11  C12   aromatic  1.395  0.020  1.395
 T8A  C12  C13   single    1.516  0.020  1.516
 T8A  C14  C15   aromatic  1.391  0.020  1.391
 T8A  C15  C16   aromatic  1.390  0.020  1.390
 T8A  C16  C17   aromatic  1.387  0.020  1.387
 T8A  C17  C18   aromatic  1.390  0.020  1.390
 T8A  C18  C19   aromatic  1.387  0.020  1.387
 T8A  C13  C14   single    1.509  0.020  1.509
 T8A  C13  C20   single    1.532  0.020  1.532
 T8A  N05  C20   single    1.444  0.020  1.444
 T8A  C07  C12   aromatic  1.395  0.020  1.395
 T8A  C14  C19   aromatic  1.394  0.020  1.394
 T8A  C10  H101  single    0.930  0.020  1.080
 T8A  C13  H131  single    0.970  0.020  1.090
 T8A  C15  H151  single    0.930  0.020  1.080
 T8A  C17  H171  single    0.930  0.020  1.080
 T8A  C20  H201  single    0.970  0.020  1.090
 T8A  C20  H202  single    0.970  0.020  1.090
 T8A  C03  H031  single    0.970  0.020  1.090
 T8A  C03  H1    single    0.970  0.020  1.090
 T8A  C03  H032  single    0.970  0.020  1.090
 T8A  C06  H061  single    0.970  0.020  1.090
 T8A  C06  H062  single    0.970  0.020  1.090
 T8A  C08  H081  single    0.930  0.020  1.080
 T8A  C09  H091  single    0.930  0.020  1.080
 T8A  C11  H111  single    0.930  0.020  1.080
 T8A  C16  H161  single    0.930  0.020  1.080
 T8A  C18  H181  single    0.930  0.020  1.080
 T8A  C19  H191  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
 T8A  H101  C10  C11   119.96  3.000
 T8A  H101  C10  C09   120.33  3.000
 T8A  C11   C10  C09   119.71  3.000
 T8A  H131  C13  C14   107.68  3.000
 T8A  H131  C13  C12   107.85  3.000
 T8A  C14   C13  C12   113.35  3.000
 T8A  H131  C13  C20   107.37  3.000
 T8A  C14   C13  C20   109.86  3.000
 T8A  C12   C13  C20   110.50  3.000
 T8A  H151  C15  C16   119.66  3.000
 T8A  H151  C15  C14   119.48  3.000
 T8A  C16   C15  C14   120.86  3.000
 T8A  H171  C17  C18   120.19  3.000
 T8A  H171  C17  C16   120.25  3.000
 T8A  C18   C17  C16   119.55  3.000
 T8A  H202  C20  H201  106.53  3.000
 T8A  H202  C20  N05   111.43  3.000
 T8A  H201  C20  N05   108.12  3.000
 T8A  H202  C20  C13   110.44  3.000
 T8A  H201  C20  C13   109.95  3.000
 T8A  N05   C20  C13   110.27  3.000
 T8A  H032  C03  H1    108.21  3.000
 T8A  H032  C03  H031  107.54  3.000
 T8A  H1    C03  H031  108.33  3.000
 T8A  H032  C03  C02   111.54  3.000
 T8A  H1    C03  C02   109.04  3.000
 T8A  H031  C03  C02   112.06  3.000
 T8A  H062  C06  H061  106.82  3.000
 T8A  H062  C06  N05   109.22  3.000
 T8A  H061  C06  N05   109.39  3.000
 T8A  H062  C06  C07   109.77  3.000
 T8A  H061  C06  C07   110.32  3.000
 T8A  N05   C06  C07   111.22  3.000
 T8A  C12   C07  C08   119.63  3.000
 T8A  C12   C07  C06   121.44  3.000
 T8A  C08   C07  C06   118.94  3.000
 T8A  H081  C08  C09   119.68  3.000
 T8A  H081  C08  C07   119.29  3.000
 T8A  C09   C08  C07   121.02  3.000
 T8A  H091  C09  C08   120.05  3.000
 T8A  H091  C09  C10   120.44  3.000
 T8A  C08   C09  C10   119.51  3.000
 T8A  H111  C11  C12   119.36  3.000
 T8A  H111  C11  C10   119.40  3.000
 T8A  C12   C11  C10   121.24  3.000
 T8A  C11   C12  C07   118.88  3.000
 T8A  C07   C12  C13   121.17  3.000
 T8A  C11   C12  C13   119.93  3.000
 T8A  C19   C14  C15   118.65  3.000
 T8A  C19   C14  C13   120.87  3.000
 T8A  C15   C14  C13   120.44  3.000
 T8A  H161  C16  C17   120.18  3.000
 T8A  H161  C16  C15   119.77  3.000
 T8A  C17   C16  C15   120.05  3.000
 T8A  H181  C18  C19   119.71  3.000
 T8A  H181  C18  C17   120.07  3.000
 T8A  C19   C18  C17   120.22  3.000
 T8A  H191  C19  C18   119.34  3.000
 T8A  H191  C19  C14   119.99  3.000
 T8A  C18   C19  C14   120.67  3.000
 T8A  C06   N05  C02   121.27  3.000
 T8A  C06   N05  C20   112.51  3.000
 T8A  C02   N05  C20   124.88  3.000
 T8A  O01   C02  N05   121.99  3.000
 T8A  N05   C02  C03   116.91  3.000
 T8A  O01   C02  C03   121.10  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
 T8A  CONST_01  C07   C08  C09  C10     0.00   0.0  0
 T8A  CONST_02  C07   C12  C11  C10     0.00   0.0  0
 T8A  CONST_03  C18   C19  C14  C15     0.00   0.0  0
 T8A  CONST_04  C18   C17  C16  C15     0.00   0.0  0
 T8A  CONST_05  C14   C15  C16  C17     0.00   0.0  0
 T8A  CONST_06  C14   C19  C18  C17     0.00   0.0  0
 T8A  CONST_07  C11   C12  C07  C08     0.00   0.0  0
 T8A  CONST_08  C11   C10  C09  C08     0.00   0.0  0
 T8A  CONST_09  C12   C07  C08  C09     0.00   0.0  0
 T8A  CONST_10  C12   C11  C10  C09     0.00   0.0  0
 T8A  CONST_11  C19   C14  C15  C16     0.00   0.0  0
 T8A  CONST_12  C19   C18  C17  C16     0.00   0.0  0
 T8A  CONST_13  C16   C15  C14  C13   180.00   0.0  0
 T8A  CONST_14  C18   C19  C14  C13   180.00   0.0  0
 T8A  CONST_15  H081  C08  C09  C10   180.00   0.0  0
 T8A  CONST_16  H111  C11  C12  C13     0.00   0.0  0
 T8A  CONST_17  H151  C15  C14  C13     0.00   0.0  0
 T8A  CONST_18  H191  C19  C14  C13     0.00   0.0  0
 T8A  CONST_19  H171  C17  C16  C15   180.00   0.0  0
 T8A  CONST_20  H091  C09  C08  C07   180.00   0.0  0
 T8A  CONST_21  H101  C10  C09  C08   180.00   0.0  0
 T8A  CONST_22  H161  C16  C15  C14   180.00   0.0  0
 T8A  CONST_23  H181  C18  C19  C14   180.00   0.0  0
 T8A  CONST_24  O01   C02  N05  C20   180.00   0.0  0
 T8A  CONST_25  C03   C02  N05  C20     0.00   0.0  0
 T8A  CONST_26  C06   N05  C02  C03   180.00   0.0  0
 T8A  CONST_27  O01   C02  N05  C06     0.00   0.0  0
 T8A  Var_01    C06   N05  C20  C13    68.03  30.0  1
 T8A  Var_02    C07   C06  N05  C20   -51.03  30.0  1
 T8A  Var_03    N05   C06  C07  C08  -162.94  30.0  1
 T8A  Var_04    H031  C03  C02  N05    58.57  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 T8A  chir_01  C13  C12  C14  C20  positiv

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
 T8A  plan-1  C13   0.020
 T8A  plan-1  C15   0.020
 T8A  plan-1  C17   0.020
 T8A  plan-1  C14   0.020
 T8A  plan-1  C16   0.020
 T8A  plan-1  C18   0.020
 T8A  plan-1  C19   0.020
 T8A  plan-1  H151  0.020
 T8A  plan-1  H171  0.020
 T8A  plan-1  H161  0.020
 T8A  plan-1  H181  0.020
 T8A  plan-1  H191  0.020
 T8A  plan-2  C10   0.020
 T8A  plan-2  C13   0.020
 T8A  plan-2  C06   0.020
 T8A  plan-2  C07   0.020
 T8A  plan-2  C08   0.020
 T8A  plan-2  C09   0.020
 T8A  plan-2  C11   0.020
 T8A  plan-2  C12   0.020
 T8A  plan-2  H101  0.020
 T8A  plan-2  H081  0.020
 T8A  plan-2  H091  0.020
 T8A  plan-2  H111  0.020
 T8A  plan-3  C20   0.020
 T8A  plan-3  C03   0.020
 T8A  plan-3  C06   0.020
 T8A  plan-3  N05   0.020
 T8A  plan-3  O01   0.020
 T8A  plan-3  C02   0.020

