# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 02:54:54 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 4,5-dimethyl-3-phenylisoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc2C(=O)NC(=C(C)c12)c3ccccc3
#
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
 NYJ  NYJ  4,5-dimethyl-3-phenylisoquinolin-1(2H)-one  ligand  34  19  .  2021-08-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NYJ
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
 NYJ  CAI   C  CH3   0  -0.764  -0.3921   2.1640   0.5502
 NYJ  CAH   C  CR6   0  -0.116   0.1393   0.8148   0.1420
 NYJ  CAG   C  CR66  0   0.223   1.5663   0.5243   0.0691
 NYJ  CAB   C  CR6   0   0.035   2.5900   1.5140   0.0475
 NYJ  CAA   C  CH3   0  -0.751   2.3512   2.9949  -0.0946
 NYJ  CAC   C  CR16  0  -0.287   3.9138   1.1078   0.0863
 NYJ  CAD   C  CR16  0  -0.246   4.2943  -0.2317   0.1115
 NYJ  CAE   C  CR16  0  -0.292   3.3218  -1.1978   0.0478
 NYJ  CAF   C  CR66  0  -0.169   1.9739  -0.8298   0.0149
 NYJ  CAL   C  CR6   0   0.519   1.0022  -1.9146  -0.1245
 NYJ  OAM   O  O     0  -0.484   1.2946  -3.1024  -0.2070
 NYJ  NAK   N  NR16  0  -0.719  -0.2904  -1.5041  -0.2002
 NYJ  CAJ   C  CR6   0   0.323  -0.7316  -0.2133  -0.0319
 NYJ  CAN   C  CR6   0  -0.004  -2.2048  -0.0869  -0.0308
 NYJ  CAO   C  CR16  0  -0.265  -2.8449   0.7661  -0.9281
 NYJ  CAP   C  CR16  0  -0.241  -4.2288   0.8547  -0.9459
 NYJ  CAQ   C  CR16  0  -0.256  -4.9877   0.0900  -0.0688
 NYJ  CAR   C  CR16  0  -0.241  -4.3573  -0.7664   0.8237
 NYJ  CAS   C  CR16  0  -0.290  -2.9730  -0.8594   0.8401
 NYJ  HAI1  H  HCH3  0   0.247  -0.3833   2.9009  -0.2516
 NYJ  HAI2  H  HCH3  0   0.263  -1.4191   2.0846   0.8979
 NYJ  HAI3  H  HCH3  0   0.250   0.1844   2.5702   1.3790
 NYJ  HAA1  H  HCH3  0   0.251   1.9944   3.4637   0.8216
 NYJ  HAA2  H  HCH3  0   0.259   3.2857   3.4879  -0.3592
 NYJ  HAA3  H  HCH3  0   0.248   1.6350   3.2212  -0.8812
 NYJ  HAC   H  HCR6  0   0.259   4.6851   1.8682   0.0767
 NYJ  HAD   H  HCR6  0   0.260   5.3420  -0.4989   0.1466
 NYJ  HAE   H  HCR6  0   0.260   3.5862  -2.2457   0.0157
 NYJ  HAK   H  HNR6  0   0.416  -0.9814  -2.2238  -0.3671
 NYJ  HAO   H  HCR6  0   0.262  -2.2561   1.3532  -1.6217
 NYJ  HAS   H  HCR6  0   0.266  -2.4899  -1.5240   1.5465
 NYJ  HAP   H  HCR6  0   0.262  -4.7160   1.5163  -1.6503
 NYJ  HAQ   H  HCR6  0   0.263  -6.0676   0.1605  -0.0826
 NYJ  HAR   H  HCR6  0   0.263  -4.9435  -1.3616   1.5112

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
 NYJ  CAI  CAH   single    1.506  0.020  1.506
 NYJ  CAH  CAG   single    1.458  0.020  1.458
 NYJ  CAH  CAJ   double    1.359  0.020  1.359
 NYJ  CAG  CAB   aromatic  1.424  0.020  1.424
 NYJ  CAG  CAF   aromatic  1.415  0.020  1.415
 NYJ  CAB  CAA   single    1.507  0.020  1.507
 NYJ  CAB  CAC   aromatic  1.385  0.020  1.385
 NYJ  CAC  CAD   aromatic  1.393  0.020  1.393
 NYJ  CAD  CAE   aromatic  1.372  0.020  1.372
 NYJ  CAE  CAF   aromatic  1.398  0.020  1.398
 NYJ  CAF  CAL   single    1.463  0.020  1.463
 NYJ  CAL  OAM   double    1.226  0.020  1.226
 NYJ  CAL  NAK   single    1.358  0.020  1.358
 NYJ  NAK  CAJ   single    1.374  0.020  1.374
 NYJ  CAJ  CAN   single    1.479  0.020  1.479
 NYJ  CAN  CAO   aromatic  1.394  0.020  1.394
 NYJ  CAN  CAS   aromatic  1.395  0.020  1.395
 NYJ  CAO  CAP   aromatic  1.387  0.020  1.387
 NYJ  CAP  CAQ   aromatic  1.389  0.020  1.389
 NYJ  CAQ  CAR   aromatic  1.388  0.020  1.388
 NYJ  CAR  CAS   aromatic  1.387  0.020  1.387
 NYJ  CAI  HAI1  single    0.970  0.020  1.090
 NYJ  CAI  HAI2  single    0.970  0.020  1.090
 NYJ  CAI  HAI3  single    0.970  0.020  1.090
 NYJ  CAA  HAA1  single    0.970  0.020  1.090
 NYJ  CAA  HAA2  single    0.970  0.020  1.090
 NYJ  CAA  HAA3  single    0.970  0.020  1.090
 NYJ  CAC  HAC   single    0.930  0.020  1.080
 NYJ  CAD  HAD   single    0.930  0.020  1.080
 NYJ  CAE  HAE   single    0.930  0.020  1.080
 NYJ  NAK  HAK   single    0.860  0.020  1.020
 NYJ  CAO  HAO   single    0.930  0.020  1.080
 NYJ  CAS  HAS   single    0.930  0.020  1.080
 NYJ  CAP  HAP   single    0.930  0.020  1.080
 NYJ  CAQ  HAQ   single    0.930  0.020  1.080
 NYJ  CAR  HAR   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
 NYJ  HAI3  CAI  HAI2  106.51  3.000
 NYJ  HAI3  CAI  HAI1  107.69  3.000
 NYJ  HAI2  CAI  HAI1  107.00  3.000
 NYJ  HAI3  CAI  CAH   110.72  3.000
 NYJ  HAI2  CAI  CAH   110.76  3.000
 NYJ  HAI1  CAI  CAH   113.81  3.000
 NYJ  CAJ   CAH  CAG   118.05  3.000
 NYJ  CAJ   CAH  CAI   119.10  3.000
 NYJ  CAG   CAH  CAI   122.49  3.000
 NYJ  CAF   CAG  CAB   117.21  3.000
 NYJ  CAF   CAG  CAH   118.33  3.000
 NYJ  CAB   CAG  CAH   124.46  3.000
 NYJ  CAC   CAB  CAA   116.25  3.000
 NYJ  CAC   CAB  CAG   118.87  3.000
 NYJ  CAA   CAB  CAG   124.79  3.000
 NYJ  HAA3  CAA  HAA2  107.16  3.000
 NYJ  HAA3  CAA  HAA1  107.64  3.000
 NYJ  HAA2  CAA  HAA1  106.89  3.000
 NYJ  HAA3  CAA  CAB   112.15  3.000
 NYJ  HAA2  CAA  CAB   109.38  3.000
 NYJ  HAA1  CAA  CAB   113.30  3.000
 NYJ  HAC   CAC  CAD   118.74  3.000
 NYJ  HAC   CAC  CAB   118.32  3.000
 NYJ  CAD   CAC  CAB   122.93  3.000
 NYJ  HAD   CAD  CAE   120.93  3.000
 NYJ  HAD   CAD  CAC   120.18  3.000
 NYJ  CAE   CAD  CAC   118.85  3.000
 NYJ  HAE   CAE  CAF   119.36  3.000
 NYJ  HAE   CAE  CAD   120.69  3.000
 NYJ  CAF   CAE  CAD   119.95  3.000
 NYJ  CAL   CAF  CAE   116.59  3.000
 NYJ  CAL   CAF  CAG   121.45  3.000
 NYJ  CAE   CAF  CAG   121.93  3.000
 NYJ  NAK   CAL  OAM   121.06  3.000
 NYJ  NAK   CAL  CAF   114.41  3.000
 NYJ  OAM   CAL  CAF   124.50  3.000
 NYJ  HAK   NAK  CAJ   117.98  3.000
 NYJ  HAK   NAK  CAL   116.37  3.000
 NYJ  CAJ   NAK  CAL   125.62  3.000
 NYJ  CAN   CAJ  NAK   113.59  3.000
 NYJ  CAN   CAJ  CAH   125.02  3.000
 NYJ  NAK   CAJ  CAH   121.37  3.000
 NYJ  CAS   CAN  CAO   119.21  3.000
 NYJ  CAS   CAN  CAJ   120.13  3.000
 NYJ  CAO   CAN  CAJ   120.62  3.000
 NYJ  HAO   CAO  CAP   119.99  3.000
 NYJ  HAO   CAO  CAN   119.64  3.000
 NYJ  CAP   CAO  CAN   120.37  3.000
 NYJ  HAP   CAP  CAQ   120.10  3.000
 NYJ  HAP   CAP  CAO   119.77  3.000
 NYJ  CAQ   CAP  CAO   120.12  3.000
 NYJ  HAQ   CAQ  CAR   120.10  3.000
 NYJ  HAQ   CAQ  CAP   120.08  3.000
 NYJ  CAR   CAQ  CAP   119.83  3.000
 NYJ  HAR   CAR  CAS   119.75  3.000
 NYJ  HAR   CAR  CAQ   120.12  3.000
 NYJ  CAS   CAR  CAQ   120.13  3.000
 NYJ  HAS   CAS  CAR   119.58  3.000
 NYJ  HAS   CAS  CAN   120.08  3.000
 NYJ  CAR   CAS  CAN   120.33  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
 NYJ  CONST_01  CAD   CAC  CAB  CAG    0.00   0.0  0
 NYJ  CONST_02  CAD   CAE  CAF  CAG    0.00   0.0  0
 NYJ  CONST_03  CAE   CAF  CAG  CAB    0.00   0.0  0
 NYJ  CONST_04  CAE   CAD  CAC  CAB    0.00   0.0  0
 NYJ  CONST_05  CAF   CAG  CAB  CAC    0.00   0.0  0
 NYJ  CONST_06  CAF   CAE  CAD  CAC    0.00   0.0  0
 NYJ  CONST_07  CAQ   CAP  CAO  CAN    0.00   0.0  0
 NYJ  CONST_08  CAQ   CAR  CAS  CAN    0.00   0.0  0
 NYJ  CONST_09  CAR   CAS  CAN  CAO    0.00   0.0  0
 NYJ  CONST_10  CAR   CAQ  CAP  CAO    0.00   0.0  0
 NYJ  CONST_11  CAS   CAN  CAO  CAP    0.00   0.0  0
 NYJ  CONST_12  CAS   CAR  CAQ  CAP    0.00   0.0  0
 NYJ  CONST_13  CAP   CAO  CAN  CAJ  180.00   0.0  0
 NYJ  CONST_14  CAR   CAS  CAN  CAJ  180.00   0.0  0
 NYJ  CONST_15  CAJ   NAK  CAL  CAF    0.00   0.0  0
 NYJ  CONST_16  CAA   CAB  CAG  CAH    0.00   0.0  0
 NYJ  CONST_17  CAF   CAG  CAB  CAA  180.00   0.0  0
 NYJ  CONST_18  CAD   CAC  CAB  CAA  180.00   0.0  0
 NYJ  CONST_19  CAJ   NAK  CAL  OAM  180.00   0.0  0
 NYJ  CONST_20  HAC   CAC  CAB  CAG  180.00   0.0  0
 NYJ  CONST_21  HAE   CAE  CAF  CAG  180.00   0.0  0
 NYJ  CONST_22  HAD   CAD  CAC  CAB  180.00   0.0  0
 NYJ  CONST_23  HAO   CAO  CAN  CAJ    0.00   0.0  0
 NYJ  CONST_24  HAS   CAS  CAN  CAJ    0.00   0.0  0
 NYJ  CONST_25  HAP   CAP  CAO  CAN  180.00   0.0  0
 NYJ  CONST_26  HAR   CAR  CAS  CAN  180.00   0.0  0
 NYJ  CONST_27  HAQ   CAQ  CAP  CAO  180.00   0.0  0
 NYJ  CONST_28  HAK   NAK  CAL  CAF  180.00   0.0  0
 NYJ  Var_01    CAO   CAN  CAJ  CAH   57.49  30.0  2
 NYJ  Var_02    HAI1  CAI  CAH  CAG   80.55  30.0  3
 NYJ  Var_03    HAA1  CAA  CAB  CAG   76.60  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
 NYJ  plan-1  CAJ  0.020
 NYJ  plan-1  CAN  0.020
 NYJ  plan-1  CAO  0.020
 NYJ  plan-1  CAP  0.020
 NYJ  plan-1  CAQ  0.020
 NYJ  plan-1  CAR  0.020
 NYJ  plan-1  CAS  0.020
 NYJ  plan-1  HAO  0.020
 NYJ  plan-1  HAS  0.020
 NYJ  plan-1  HAP  0.020
 NYJ  plan-1  HAQ  0.020
 NYJ  plan-1  HAR  0.020
 NYJ  plan-2  CAI  0.020
 NYJ  plan-2  CAH  0.020
 NYJ  plan-2  CAG  0.020
 NYJ  plan-2  CAB  0.020
 NYJ  plan-2  CAA  0.020
 NYJ  plan-2  CAC  0.020
 NYJ  plan-2  CAD  0.020
 NYJ  plan-2  CAE  0.020
 NYJ  plan-2  CAF  0.020
 NYJ  plan-2  CAL  0.020
 NYJ  plan-2  OAM  0.020
 NYJ  plan-2  NAK  0.020
 NYJ  plan-2  CAJ  0.020
 NYJ  plan-2  CAN  0.020
 NYJ  plan-2  HAC  0.020
 NYJ  plan-2  HAD  0.020
 NYJ  plan-2  HAE  0.020
 NYJ  plan-2  HAK  0.020

