# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 04:36:18 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 5H-dibenzo[b,f]azepine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N1c2ccccc2C=Cc3ccccc13
#
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
 ONB  ONB  '5H-dibenzo[b,f]azepine   '  ligand  26  15  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ONB
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
 ONB  CAA   C  CR16  0  -0.243  -3.5844  -0.0134  -0.8439
 ONB  CAB   C  CR16  0  -0.242   3.5918  -0.0443  -0.8318
 ONB  CAC   C  CR16  0  -0.274  -3.2008  -1.3180  -0.5525
 ONB  CAD   C  CR16  0  -0.274   3.1948  -1.3457  -0.5441
 ONB  CAE   C  CR16  0  -0.327  -2.7634   1.0431  -0.4891
 ONB  CAF   C  CR16  0  -0.327   2.7800   1.0194  -0.4774
 ONB  CAG   C  CR16  0  -0.269  -2.0074  -1.5529   0.1140
 ONB  CAH   C  CR16  0  -0.269   1.9975  -1.5702   0.1191
 ONB  CAI   C  C1    0  -0.294  -0.6619   1.9515   0.4327
 ONB  CAJ   C  C1    0  -0.294   0.6830   1.9457   0.4365
 ONB  NAK   N  NH1   0  -0.714  -0.0030  -0.7614   1.2327
 ONB  CAL   C  CR6   0   0.142  -1.5381   0.8205   0.1486
 ONB  CAM   C  CR6   0   0.141   1.5506   0.8073   0.1559
 ONB  CAN   C  CR6   0   0.150  -1.1837  -0.4957   0.4784
 ONB  CAO   C  CR6   0   0.150   1.1828  -0.5059   0.4829
 ONB  HAA   H  HCR6  0   0.258  -4.5222   0.1792  -1.3484
 ONB  HAB   H  HCR6  0   0.258   4.5330   0.1403  -1.3331
 ONB  HAC   H  HCR6  0   0.258  -3.8399  -2.1478  -0.8254
 ONB  HAD   H  HCR6  0   0.258   3.8264  -2.1813  -0.8166
 ONB  HAE   H  HCR6  0   0.256  -3.0607   2.0582  -0.7243
 ONB  HAF   H  HCR6  0   0.256   3.0879   2.0320  -0.7095
 ONB  HAG   H  HCR6  0   0.254  -1.7099  -2.5599   0.3769
 ONB  HAH   H  HCR6  0   0.254   1.6897  -2.5748   0.3792
 ONB  HAI   H  H     0   0.261  -1.1535   2.9104   0.5572
 ONB  HAJ   H  H     0   0.261   1.1823   2.9002   0.5639
 ONB  HNAK  H  HNH1  0   0.367  -0.0021  -0.1739   2.0619

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
 ONB  CAA  CAC   aromatic  1.391  0.020  1.391
 ONB  CAA  CAE   aromatic  1.384  0.020  1.384
 ONB  CAB  CAD   aromatic  1.391  0.020  1.391
 ONB  CAB  CAF   aromatic  1.384  0.020  1.384
 ONB  CAC  CAG   aromatic  1.387  0.020  1.387
 ONB  CAD  CAH   aromatic  1.387  0.020  1.387
 ONB  CAE  CAL   aromatic  1.399  0.020  1.399
 ONB  CAF  CAM   aromatic  1.399  0.020  1.399
 ONB  CAG  CAN   aromatic  1.389  0.020  1.389
 ONB  CAH  CAO   aromatic  1.389  0.020  1.389
 ONB  CAI  CAJ   double    1.345  0.020  1.345
 ONB  CAI  CAL   single    1.459  0.020  1.459
 ONB  CAJ  CAM   single    1.459  0.020  1.459
 ONB  NAK  CAN   single    1.426  0.020  1.426
 ONB  NAK  CAO   single    1.426  0.020  1.426
 ONB  CAL  CAN   aromatic  1.402  0.020  1.402
 ONB  CAM  CAO   aromatic  1.402  0.020  1.402
 ONB  CAA  HAA   single    0.930  0.020  1.080
 ONB  CAB  HAB   single    0.930  0.020  1.080
 ONB  CAC  HAC   single    0.930  0.020  1.080
 ONB  CAD  HAD   single    0.930  0.020  1.080
 ONB  CAE  HAE   single    0.930  0.020  1.080
 ONB  CAF  HAF   single    0.930  0.020  1.080
 ONB  CAG  HAG   single    0.930  0.020  1.080
 ONB  CAH  HAH   single    0.930  0.020  1.080
 ONB  CAI  HAI   single    0.930  0.020  1.080
 ONB  CAJ  HAJ   single    0.930  0.020  1.080
 ONB  NAK  HNAK  single    0.890  0.020  1.040

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
 ONB  HAA   CAA  CAE  119.85  3.000
 ONB  HAA   CAA  CAC  120.24  3.000
 ONB  CAE   CAA  CAC  119.91  3.000
 ONB  HAB   CAB  CAF  119.84  3.000
 ONB  HAB   CAB  CAD  120.25  3.000
 ONB  CAF   CAB  CAD  119.91  3.000
 ONB  HAC   CAC  CAG  119.96  3.000
 ONB  HAC   CAC  CAA  120.23  3.000
 ONB  CAG   CAC  CAA  119.79  3.000
 ONB  HAD   CAD  CAH  119.94  3.000
 ONB  HAD   CAD  CAB  120.25  3.000
 ONB  CAH   CAD  CAB  119.79  3.000
 ONB  HAE   CAE  CAL  119.23  3.000
 ONB  HAE   CAE  CAA  119.77  3.000
 ONB  CAL   CAE  CAA  120.99  3.000
 ONB  HAF   CAF  CAM  119.23  3.000
 ONB  HAF   CAF  CAB  119.78  3.000
 ONB  CAM   CAF  CAB  120.98  3.000
 ONB  HAG   CAG  CAN  118.77  3.000
 ONB  HAG   CAG  CAC  120.72  3.000
 ONB  CAN   CAG  CAC  120.50  3.000
 ONB  HAH   CAH  CAO  118.78  3.000
 ONB  HAH   CAH  CAD  120.71  3.000
 ONB  CAO   CAH  CAD  120.50  3.000
 ONB  HAI   CAI  CAL  115.82  3.000
 ONB  HAI   CAI  CAJ  117.17  3.000
 ONB  CAL   CAI  CAJ  126.72  3.000
 ONB  HAJ   CAJ  CAM  115.82  3.000
 ONB  HAJ   CAJ  CAI  117.18  3.000
 ONB  CAM   CAJ  CAI  126.70  3.000
 ONB  HNAK  NAK  CAO  108.95  3.000
 ONB  HNAK  NAK  CAN  108.94  3.000
 ONB  CAO   NAK  CAN  112.14  3.000
 ONB  CAN   CAL  CAI  122.01  3.000
 ONB  CAN   CAL  CAE  118.54  3.000
 ONB  CAI   CAL  CAE  119.44  3.000
 ONB  CAO   CAM  CAJ  122.01  3.000
 ONB  CAO   CAM  CAF  118.55  3.000
 ONB  CAJ   CAM  CAF  119.44  3.000
 ONB  CAL   CAN  NAK  120.56  3.000
 ONB  CAL   CAN  CAG  120.18  3.000
 ONB  NAK   CAN  CAG  119.21  3.000
 ONB  CAM   CAO  NAK  120.55  3.000
 ONB  CAM   CAO  CAH  120.18  3.000
 ONB  NAK   CAO  CAH  119.23  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
 ONB  CONST_01  CAN  CAG  CAC  CAA    0.00  0.0  0
 ONB  CONST_02  CAO  CAH  CAD  CAB    0.00  0.0  0
 ONB  CONST_03  CAL  CAE  CAA  CAC    0.00  0.0  0
 ONB  CONST_04  CAM  CAF  CAB  CAD    0.00  0.0  0
 ONB  CONST_05  CAG  CAC  CAA  CAE    0.00  0.0  0
 ONB  CONST_06  CAH  CAD  CAB  CAF    0.00  0.0  0
 ONB  CONST_07  HAG  CAG  CAC  CAA  180.00  0.0  0
 ONB  CONST_08  HAH  CAH  CAD  CAB  180.00  0.0  0
 ONB  CONST_09  HAE  CAE  CAA  CAC  180.00  0.0  0
 ONB  CONST_10  HAF  CAF  CAB  CAD  180.00  0.0  0
 ONB  CONST_11  HAC  CAC  CAA  CAE  180.00  0.0  0
 ONB  CONST_12  HAD  CAD  CAB  CAF  180.00  0.0  0
 ONB  CONST_13  HAA  CAA  CAC  CAG  180.00  0.0  0
 ONB  CONST_14  HAB  CAB  CAD  CAH  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
 ONB  plan-1  CAA  0.020
 ONB  plan-1  CAC  0.020
 ONB  plan-1  CAE  0.020
 ONB  plan-1  CAG  0.020
 ONB  plan-1  CAI  0.020
 ONB  plan-1  NAK  0.020
 ONB  plan-1  CAL  0.020
 ONB  plan-1  CAN  0.020
 ONB  plan-1  HAA  0.020
 ONB  plan-1  HAC  0.020
 ONB  plan-1  HAE  0.020
 ONB  plan-1  HAG  0.020
 ONB  plan-2  CAB  0.020
 ONB  plan-2  CAD  0.020
 ONB  plan-2  CAF  0.020
 ONB  plan-2  CAH  0.020
 ONB  plan-2  CAJ  0.020
 ONB  plan-2  NAK  0.020
 ONB  plan-2  CAM  0.020
 ONB  plan-2  CAO  0.020
 ONB  plan-2  HAB  0.020
 ONB  plan-2  HAD  0.020
 ONB  plan-2  HAF  0.020
 ONB  plan-2  HAH  0.020

