# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 11:01:14 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 1H-benzo[de]isoquinoline-1,3(2H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=O)c2cccc3cccc1c23
#
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
 18N  18N  1H-benzo[de]isoquinoline-1,3(2H)-dione  ligand  22  15  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_18N
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
 18N  CAO   C  C     0   0.284  -0.4650  -0.0225   0.0059
 18N  CAM   C  CR66  0  -0.159   0.2301  -1.2520  -0.0042
 18N  CAG   C  CR16  0  -0.286  -0.4627  -2.4399  -0.0141
 18N  CAC   C  CR16  0  -0.249  -1.8663  -2.4452  -0.0142
 18N  CAE   C  CR16  0  -0.298  -2.5602  -1.2635  -0.0038
 18N  CAL   C  CR66  0   0.111  -1.8793  -0.0260   0.0066
 18N  CAF   C  CR16  0  -0.298  -2.5664   1.2080   0.0173
 18N  CAD   C  CR16  0  -0.249  -1.8783   2.3931   0.0267
 18N  CAH   C  CR16  0  -0.285  -0.4747   2.3949   0.0256
 18N  CAN   C  CR66  0  -0.159   0.2240   1.2104   0.0155
 18N  CAK   C  CR6   0   0.546   1.6960   1.2216   0.0138
 18N  OAB   O  O     0  -0.425   2.3652   2.2339   0.0214
 18N  NAI   N  NR16  0  -0.740   2.3015  -0.0156   0.0032
 18N  CAJ   C  CR6   0   0.546   1.7022  -1.2559  -0.0045
 18N  OAA   O  O     0  -0.425   2.3763  -2.2647  -0.0111
 18N  HAG   H  HCR6  0   0.279   0.0760  -3.3782  -0.0221
 18N  HAC   H  HCR6  0   0.276  -2.3963  -3.3876  -0.0225
 18N  HAE   H  HCR6  0   0.276  -3.6431  -1.2665  -0.0036
 18N  HAF   H  HCR6  0   0.276  -3.6493   1.2055   0.0184
 18N  HAD   H  HCR6  0   0.276  -2.4130   3.3328   0.0351
 18N  HAH   H  HCR6  0   0.279   0.0593   3.3358   0.0333
 18N  HNAI  H  HNR6  0   0.422   3.3151  -0.0130   0.0009

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
 18N  CAM  CAO   aromatic  1.412  0.020  1.412
 18N  CAO  CAL   aromatic  1.414  0.020  1.414
 18N  CAO  CAN   aromatic  1.412  0.020  1.412
 18N  CAG  CAM   aromatic  1.375  0.020  1.375
 18N  CAJ  CAM   single    1.472  0.020  1.472
 18N  CAG  CAC   aromatic  1.404  0.020  1.404
 18N  CAG  HAG   single    0.930  0.020  1.080
 18N  CAC  CAE   aromatic  1.370  0.020  1.370
 18N  CAC  HAC   single    0.930  0.020  1.080
 18N  CAE  CAL   aromatic  1.412  0.020  1.412
 18N  CAE  HAE   single    0.930  0.020  1.080
 18N  CAL  CAF   aromatic  1.412  0.020  1.412
 18N  CAF  CAD   aromatic  1.370  0.020  1.370
 18N  CAF  HAF   single    0.930  0.020  1.080
 18N  CAH  CAD   aromatic  1.404  0.020  1.404
 18N  CAD  HAD   single    0.930  0.020  1.080
 18N  CAN  CAH   aromatic  1.375  0.020  1.375
 18N  CAH  HAH   single    0.930  0.020  1.080
 18N  CAK  CAN   single    1.472  0.020  1.472
 18N  NAI  CAK   single    1.377  0.020  1.377
 18N  CAK  OAB   double    1.213  0.020  1.213
 18N  CAJ  NAI   single    1.378  0.020  1.378
 18N  NAI  HNAI  single    0.860  0.020  1.020
 18N  OAA  CAJ   double    1.213  0.020  1.213

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
 18N  CAN   CAO  CAL  119.34  3.000
 18N  CAN   CAO  CAM  121.32  3.000
 18N  CAL   CAO  CAM  119.34  3.000
 18N  CAJ   CAM  CAG  120.10  3.000
 18N  CAJ   CAM  CAO  119.63  3.000
 18N  CAG   CAM  CAO  120.27  3.000
 18N  HAG   CAG  CAC  119.65  3.000
 18N  HAG   CAG  CAM  119.89  3.000
 18N  CAC   CAG  CAM  120.46  3.000
 18N  HAC   CAC  CAE  120.23  3.000
 18N  HAC   CAC  CAG  119.57  3.000
 18N  CAE   CAC  CAG  120.20  3.000
 18N  HAE   CAE  CAL  118.98  3.000
 18N  HAE   CAE  CAC  120.26  3.000
 18N  CAL   CAE  CAC  120.76  3.000
 18N  CAF   CAL  CAE  122.07  3.000
 18N  CAF   CAL  CAO  118.96  3.000
 18N  CAE   CAL  CAO  118.96  3.000
 18N  HAF   CAF  CAD  120.27  3.000
 18N  HAF   CAF  CAL  118.98  3.000
 18N  CAD   CAF  CAL  120.76  3.000
 18N  HAD   CAD  CAH  119.57  3.000
 18N  HAD   CAD  CAF  120.22  3.000
 18N  CAH   CAD  CAF  120.21  3.000
 18N  HAH   CAH  CAN  119.90  3.000
 18N  HAH   CAH  CAD  119.64  3.000
 18N  CAN   CAH  CAD  120.46  3.000
 18N  CAK   CAN  CAH  120.10  3.000
 18N  CAK   CAN  CAO  119.64  3.000
 18N  CAH   CAN  CAO  120.27  3.000
 18N  NAI   CAK  OAB  120.46  3.000
 18N  OAB   CAK  CAN  123.90  3.000
 18N  NAI   CAK  CAN  115.64  3.000
 18N  HNAI  NAI  CAJ  115.93  3.000
 18N  HNAI  NAI  CAK  115.93  3.000
 18N  CAJ   NAI  CAK  128.13  3.000
 18N  OAA   CAJ  NAI  120.46  3.000
 18N  OAA   CAJ  CAM  123.90  3.000
 18N  NAI   CAJ  CAM  115.64  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
 18N  CONST_01  CAC   CAG  CAM  CAO    0.00  0.0  0
 18N  CONST_02  CAC   CAE  CAL  CAO    0.00  0.0  0
 18N  CONST_03  CAD   CAF  CAL  CAO    0.00  0.0  0
 18N  CONST_04  CAD   CAH  CAN  CAO    0.00  0.0  0
 18N  CONST_05  CAE   CAL  CAO  CAM    0.00  0.0  0
 18N  CONST_06  CAF   CAL  CAO  CAM  180.00  0.0  0
 18N  CONST_07  CAH   CAN  CAO  CAM  180.00  0.0  0
 18N  CONST_08  CAE   CAC  CAG  CAM    0.00  0.0  0
 18N  CONST_09  CAL   CAO  CAM  CAG    0.00  0.0  0
 18N  CONST_10  CAN   CAO  CAM  CAG  180.00  0.0  0
 18N  CONST_11  CAL   CAE  CAC  CAG    0.00  0.0  0
 18N  CONST_12  CAF   CAL  CAE  CAC  180.00  0.0  0
 18N  CONST_13  CAN   CAO  CAL  CAE  180.00  0.0  0
 18N  CONST_14  CAD   CAF  CAL  CAE  180.00  0.0  0
 18N  CONST_15  CAH   CAN  CAO  CAL    0.00  0.0  0
 18N  CONST_16  CAH   CAD  CAF  CAL    0.00  0.0  0
 18N  CONST_17  CAN   CAO  CAL  CAF    0.00  0.0  0
 18N  CONST_18  CAN   CAH  CAD  CAF    0.00  0.0  0
 18N  CONST_19  CAJ   NAI  CAK  CAN    0.00  0.0  0
 18N  CONST_20  CAJ   NAI  CAK  OAB  180.00  0.0  0
 18N  CONST_21  HAG   CAG  CAM  CAO  180.00  0.0  0
 18N  CONST_22  HAE   CAE  CAL  CAO  180.00  0.0  0
 18N  CONST_23  HAF   CAF  CAL  CAO  180.00  0.0  0
 18N  CONST_24  HAH   CAH  CAN  CAO  180.00  0.0  0
 18N  CONST_25  HAC   CAC  CAG  CAM  180.00  0.0  0
 18N  CONST_26  HAD   CAD  CAF  CAL  180.00  0.0  0
 18N  CONST_27  HNAI  NAI  CAK  CAN  180.00  0.0  0

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
 18N  plan-1  CAO   0.020
 18N  plan-1  CAM   0.020
 18N  plan-1  CAG   0.020
 18N  plan-1  CAC   0.020
 18N  plan-1  CAE   0.020
 18N  plan-1  CAL   0.020
 18N  plan-1  CAF   0.020
 18N  plan-1  CAD   0.020
 18N  plan-1  CAH   0.020
 18N  plan-1  CAN   0.020
 18N  plan-1  CAK   0.020
 18N  plan-1  OAB   0.020
 18N  plan-1  NAI   0.020
 18N  plan-1  CAJ   0.020
 18N  plan-1  OAA   0.020
 18N  plan-1  HAG   0.020
 18N  plan-1  HAC   0.020
 18N  plan-1  HAE   0.020
 18N  plan-1  HAF   0.020
 18N  plan-1  HAD   0.020
 18N  plan-1  HAH   0.020
 18N  plan-1  HNAI  0.020

