# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 05:19:37 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: phenanthridin-6(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1Nc2ccccc2c3ccccc13
#
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
 LDR  LDR  'phenanthridin-6(5H)-one  '  ligand  24  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LDR
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
 LDR  OAA   O  O     0  -0.468  -1.4483  -2.7894  -0.0007
 LDR  CAB   C  CR16  0  -0.267   3.6400   0.1891  -0.0317
 LDR  CAC   C  CR16  0  -0.261  -3.3841   0.9321   0.0195
 LDR  CAD   C  CR16  0  -0.248   3.1230   1.4840  -0.0234
 LDR  CAE   C  CR16  0  -0.222  -2.5942   2.0817   0.0153
 LDR  CAF   C  CR16  0  -0.314   2.7895  -0.8964  -0.0285
 LDR  CAG   C  CR16  0  -0.274  -2.7789  -0.3061   0.0133
 LDR  CAH   C  CR16  0  -0.358   1.7568   1.6776  -0.0130
 LDR  CAI   C  CR16  0  -0.351  -1.2181   1.9869   0.0055
 LDR  NAJ   N  NR16  0  -0.766   0.5672  -1.7894  -0.0138
 LDR  CAK   C  CR6   0   0.509  -0.7913  -1.7583  -0.0036
 LDR  CAL   C  CR66  0   0.355   1.4076  -0.6964  -0.0174
 LDR  CAM   C  CR66  0  -0.185  -1.3862  -0.4125   0.0033
 LDR  CAN   C  CR66  0   0.019   0.8679   0.5960  -0.0099
 LDR  CAO   C  CR66  0   0.284  -0.5821   0.7381  -0.0002
 LDR  HAC   H  HCR6  0   0.266  -4.4627   1.0117   0.0273
 LDR  HAD   H  HCR6  0   0.262   3.7891   2.3357  -0.0259
 LDR  HAE   H  HCR6  0   0.270  -3.0606   3.0582   0.0204
 LDR  HAF   H  HCR6  0   0.277   3.1853  -1.9048  -0.0355
 LDR  HAG   H  HCR6  0   0.267  -3.3805  -1.2047   0.0159
 LDR  HAH   H  HCR6  0   0.261   1.3770   2.6901  -0.0059
 LDR  HAI   H  HCR6  0   0.263  -0.6348   2.8973   0.0020
 LDR  HNAJ  H  HNR6  0   0.415   0.9913  -2.7078  -0.0191
 LDR  HAB   H  HCR6  0   0.266   4.7100   0.0304  -0.0406

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
 LDR  CAK  OAA   double    1.223  0.020  1.223
 LDR  CAD  CAB   aromatic  1.394  0.020  1.394
 LDR  CAB  CAF   aromatic  1.379  0.020  1.379
 LDR  CAB  HAB   single    0.930  0.020  1.080
 LDR  CAE  CAC   aromatic  1.395  0.020  1.395
 LDR  CAC  CAG   aromatic  1.378  0.020  1.378
 LDR  CAC  HAC   single    0.930  0.020  1.080
 LDR  CAD  CAH   aromatic  1.380  0.020  1.380
 LDR  CAD  HAD   single    0.930  0.020  1.080
 LDR  CAI  CAE   aromatic  1.379  0.020  1.379
 LDR  CAE  HAE   single    0.930  0.020  1.080
 LDR  CAF  CAL   aromatic  1.396  0.020  1.396
 LDR  CAF  HAF   single    0.930  0.020  1.080
 LDR  CAM  CAG   aromatic  1.397  0.020  1.397
 LDR  CAG  HAG   single    0.930  0.020  1.080
 LDR  CAH  CAN   aromatic  1.400  0.020  1.400
 LDR  CAH  HAH   single    0.930  0.020  1.080
 LDR  CAI  CAO   aromatic  1.401  0.020  1.401
 LDR  CAI  HAI   single    0.930  0.020  1.080
 LDR  CAL  NAJ   single    1.379  0.020  1.379
 LDR  NAJ  CAK   single    1.359  0.020  1.359
 LDR  NAJ  HNAJ  single    0.860  0.020  1.020
 LDR  CAM  CAK   single    1.471  0.020  1.471
 LDR  CAN  CAL   aromatic  1.401  0.020  1.401
 LDR  CAO  CAM   aromatic  1.404  0.020  1.404
 LDR  CAN  CAO   aromatic  1.457  0.020  1.457

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
 LDR  HAB   CAB  CAF  119.64  3.000
 LDR  HAB   CAB  CAD  120.20  3.000
 LDR  CAF   CAB  CAD  120.16  3.000
 LDR  HAC   CAC  CAG  120.27  3.000
 LDR  HAC   CAC  CAE  120.27  3.000
 LDR  CAG   CAC  CAE  119.46  3.000
 LDR  HAD   CAD  CAH  119.96  3.000
 LDR  HAD   CAD  CAB  120.20  3.000
 LDR  CAH   CAD  CAB  119.83  3.000
 LDR  HAE   CAE  CAI  119.47  3.000
 LDR  HAE   CAE  CAC  119.98  3.000
 LDR  CAI   CAE  CAC  120.56  3.000
 LDR  HAF   CAF  CAL  119.67  3.000
 LDR  HAF   CAF  CAB  120.49  3.000
 LDR  CAL   CAF  CAB  119.84  3.000
 LDR  HAG   CAG  CAM  119.43  3.000
 LDR  HAG   CAG  CAC  120.15  3.000
 LDR  CAM   CAG  CAC  120.42  3.000
 LDR  HAH   CAH  CAN  120.02  3.000
 LDR  HAH   CAH  CAD  118.63  3.000
 LDR  CAN   CAH  CAD  121.35  3.000
 LDR  HAI   CAI  CAO  120.36  3.000
 LDR  HAI   CAI  CAE  118.71  3.000
 LDR  CAO   CAI  CAE  120.93  3.000
 LDR  HNAJ  NAJ  CAL  117.66  3.000
 LDR  HNAJ  NAJ  CAK  116.10  3.000
 LDR  CAL   NAJ  CAK  126.24  3.000
 LDR  CAM   CAK  NAJ  115.16  3.000
 LDR  CAM   CAK  OAA  123.64  3.000
 LDR  NAJ   CAK  OAA  121.19  3.000
 LDR  CAN   CAL  NAJ  119.78  3.000
 LDR  CAN   CAL  CAF  120.90  3.000
 LDR  NAJ   CAL  CAF  119.32  3.000
 LDR  CAO   CAM  CAK  121.20  3.000
 LDR  CAO   CAM  CAG  120.58  3.000
 LDR  CAK   CAM  CAG  118.22  3.000
 LDR  CAO   CAN  CAL  118.26  3.000
 LDR  CAO   CAN  CAH  123.82  3.000
 LDR  CAL   CAN  CAH  117.92  3.000
 LDR  CAN   CAO  CAM  119.35  3.000
 LDR  CAN   CAO  CAI  122.59  3.000
 LDR  CAM   CAO  CAI  118.06  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
 LDR  CONST_01  CAN   CAH  CAD  CAB    0.00  0.0  0
 LDR  CONST_02  CAN   CAL  CAF  CAB    0.00  0.0  0
 LDR  CONST_03  CAO   CAI  CAE  CAC    0.00  0.0  0
 LDR  CONST_04  CAO   CAM  CAG  CAC    0.00  0.0  0
 LDR  CONST_05  CAL   CAF  CAB  CAD    0.00  0.0  0
 LDR  CONST_06  CAL   CAN  CAH  CAD    0.00  0.0  0
 LDR  CONST_07  CAO   CAN  CAH  CAD  180.00  0.0  0
 LDR  CONST_08  CAM   CAG  CAC  CAE    0.00  0.0  0
 LDR  CONST_09  CAM   CAO  CAI  CAE    0.00  0.0  0
 LDR  CONST_10  CAN   CAO  CAI  CAE  180.00  0.0  0
 LDR  CONST_11  CAH   CAD  CAB  CAF    0.00  0.0  0
 LDR  CONST_12  CAH   CAN  CAL  CAF    0.00  0.0  0
 LDR  CONST_13  CAO   CAN  CAL  CAF  180.00  0.0  0
 LDR  CONST_14  CAI   CAE  CAC  CAG    0.00  0.0  0
 LDR  CONST_15  CAI   CAO  CAM  CAG    0.00  0.0  0
 LDR  CONST_16  CAN   CAO  CAM  CAG  180.00  0.0  0
 LDR  CONST_17  CAI   CAO  CAN  CAH    0.00  0.0  0
 LDR  CONST_18  CAM   CAO  CAN  CAH  180.00  0.0  0
 LDR  CONST_19  CAL   CAN  CAO  CAI  180.00  0.0  0
 LDR  CONST_20  CAM   CAO  CAN  CAL    0.00  0.0  0
 LDR  CONST_21  CAM   CAK  NAJ  CAL    0.00  0.0  0
 LDR  CONST_22  CAL   NAJ  CAK  OAA  180.00  0.0  0
 LDR  CONST_23  HAH   CAH  CAD  CAB  180.00  0.0  0
 LDR  CONST_24  HAI   CAI  CAE  CAC  180.00  0.0  0
 LDR  CONST_25  HAF   CAF  CAB  CAD  180.00  0.0  0
 LDR  CONST_26  HAG   CAG  CAC  CAE  180.00  0.0  0
 LDR  CONST_27  HAD   CAD  CAB  CAF  180.00  0.0  0
 LDR  CONST_28  HAE   CAE  CAC  CAG  180.00  0.0  0
 LDR  CONST_29  HAB   CAB  CAD  CAH  180.00  0.0  0
 LDR  CONST_30  HAC   CAC  CAE  CAI  180.00  0.0  0
 LDR  CONST_31  HNAJ  NAJ  CAK  CAM  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
 LDR  plan-1  OAA   0.020
 LDR  plan-1  CAB   0.020
 LDR  plan-1  CAC   0.020
 LDR  plan-1  CAD   0.020
 LDR  plan-1  CAE   0.020
 LDR  plan-1  CAF   0.020
 LDR  plan-1  CAG   0.020
 LDR  plan-1  CAH   0.020
 LDR  plan-1  CAI   0.020
 LDR  plan-1  NAJ   0.020
 LDR  plan-1  CAK   0.020
 LDR  plan-1  CAL   0.020
 LDR  plan-1  CAM   0.020
 LDR  plan-1  CAN   0.020
 LDR  plan-1  CAO   0.020
 LDR  plan-1  HAC   0.020
 LDR  plan-1  HAD   0.020
 LDR  plan-1  HAE   0.020
 LDR  plan-1  HAF   0.020
 LDR  plan-1  HAG   0.020
 LDR  plan-1  HAH   0.020
 LDR  plan-1  HAI   0.020
 LDR  plan-1  HNAJ  0.020
 LDR  plan-1  HAB   0.020

