# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 04:30:19 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 7-bromopyrrolo[1,2-a]quinoxalin-4(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc2n3cccc3C(=O)Nc2c1
#
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
 BPU  BPU  7-bromopyrrolo[1,2-a]quinoxalin-4(5H)-one  ligand  22  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BPU
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
 BPU  OAA   O   O     0  -0.461  -3.3913  -2.5582   0.0143
 BPU  CAC   C   CR15  0  -0.349  -4.3380   1.6722  -0.0687
 BPU  CAD   C   CR16  0  -0.239   1.3595   1.5223  -0.0308
 BPU  CAE   C   CR15  0  -0.357  -4.4335   0.2678  -0.0419
 BPU  CAF   C   CR16  0  -0.328  -0.0053   1.7475  -0.0413
 BPU  CAG   C   CR15  0  -0.041  -3.0032   2.0036  -0.0688
 BPU  CAH   C   CR16  0  -0.303   0.9571  -0.8600   0.0016
 BPU  NAI   N   NR16  0  -0.752  -1.2987  -1.6909   0.0040
 BPU  CAJ   C   CR6   0  -0.125   1.8261   0.2146  -0.0099
 BPU  CAK   C   CR6   0   0.512  -2.6605  -1.5816  -0.0006
 BPU  CAL   C   CR66  0   0.361  -0.4158  -0.6291  -0.0086
 BPU  CAM   C   CR56  0   0.185  -3.1481  -0.2190  -0.0256
 BPU  CAN   C   CR66  0   0.382  -0.8969   0.6838  -0.0314
 BPU  NAO   N   N     0  -0.600  -2.2798   0.8535  -0.0424
 BPU  HAC   H   HCR5  0   0.265  -5.1535   2.3767  -0.0881
 BPU  HAD   H   HCR6  0   0.289   2.0387   2.3627  -0.0382
 BPU  HAE   H   HCR5  0   0.266  -5.3318  -0.3283  -0.0353
 BPU  HAF   H   HCR6  0   0.296  -0.3647   2.7671  -0.0569
 BPU  HAG   H   HCR5  0   0.303  -2.5348   2.9731  -0.0859
 BPU  HAH   H   HCR6  0   0.302   1.3232  -1.8786   0.0174
 BPU  HNAI  H   HNR6  0   0.423  -0.9172  -2.6273   0.0215
 BPU  BR    BR  BR    0  -0.029   3.6831  -0.1074   0.0023

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
 BPU  OAA  CAK   double    1.220  0.020  1.220
 BPU  BR   CAJ   single    1.885  0.020  1.885
 BPU  CAC  CAE   aromatic  1.408  0.020  1.408
 BPU  CAC  CAG   aromatic  1.375  0.020  1.375
 BPU  CAD  CAF   aromatic  1.383  0.020  1.383
 BPU  CAD  CAJ   aromatic  1.389  0.020  1.389
 BPU  CAE  CAM   aromatic  1.375  0.020  1.375
 BPU  CAF  CAN   aromatic  1.388  0.020  1.388
 BPU  CAG  NAO   aromatic  1.359  0.020  1.359
 BPU  CAH  CAJ   aromatic  1.382  0.020  1.382
 BPU  CAH  CAL   aromatic  1.392  0.020  1.392
 BPU  NAI  CAK   single    1.366  0.020  1.366
 BPU  NAI  CAL   single    1.381  0.020  1.381
 BPU  CAK  CAM   single    1.447  0.020  1.447
 BPU  CAL  CAN   aromatic  1.398  0.020  1.398
 BPU  CAM  NAO   aromatic  1.380  0.020  1.380
 BPU  CAN  NAO   aromatic  1.393  0.020  1.393
 BPU  CAC  HAC   single    0.930  0.020  1.080
 BPU  CAD  HAD   single    0.930  0.020  1.080
 BPU  CAE  HAE   single    0.930  0.020  1.080
 BPU  CAF  HAF   single    0.930  0.020  1.080
 BPU  CAG  HAG   single    0.930  0.020  1.080
 BPU  CAH  HAH   single    0.930  0.020  1.080
 BPU  NAI  HNAI  single    0.860  0.020  1.020

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
 BPU  HAC   CAC  CAG  125.22  3.000
 BPU  HAC   CAC  CAE  126.95  3.000
 BPU  CAG   CAC  CAE  107.83  3.000
 BPU  HAD   CAD  CAJ  121.42  3.000
 BPU  HAD   CAD  CAF  119.57  3.000
 BPU  CAJ   CAD  CAF  119.01  3.000
 BPU  HAE   CAE  CAM  125.69  3.000
 BPU  HAE   CAE  CAC  127.45  3.000
 BPU  CAM   CAE  CAC  106.86  3.000
 BPU  HAF   CAF  CAN  120.61  3.000
 BPU  HAF   CAF  CAD  118.79  3.000
 BPU  CAN   CAF  CAD  120.60  3.000
 BPU  HAG   CAG  NAO  122.06  3.000
 BPU  HAG   CAG  CAC  129.72  3.000
 BPU  NAO   CAG  CAC  108.22  3.000
 BPU  HAH   CAH  CAL  119.31  3.000
 BPU  HAH   CAH  CAJ  121.27  3.000
 BPU  CAL   CAH  CAJ  119.41  3.000
 BPU  HNAI  NAI  CAL  118.10  3.000
 BPU  HNAI  NAI  CAK  116.75  3.000
 BPU  CAL   NAI  CAK  125.15  3.000
 BPU  CAH   CAJ  CAD  121.40  3.000
 BPU  CAH   CAJ  BR   119.12  3.000
 BPU  CAD   CAJ  BR   119.48  3.000
 BPU  CAM   CAK  NAI  114.28  3.000
 BPU  CAM   CAK  OAA  123.51  3.000
 BPU  NAI   CAK  OAA  122.21  3.000
 BPU  CAN   CAL  NAI  120.14  3.000
 BPU  CAN   CAL  CAH  119.67  3.000
 BPU  NAI   CAL  CAH  120.19  3.000
 BPU  NAO   CAM  CAK  121.32  3.000
 BPU  NAO   CAM  CAE  108.24  3.000
 BPU  CAK   CAM  CAE  130.43  3.000
 BPU  NAO   CAN  CAL  117.12  3.000
 BPU  NAO   CAN  CAF  122.97  3.000
 BPU  CAL   CAN  CAF  119.91  3.000
 BPU  CAN   NAO  CAM  121.99  3.000
 BPU  CAN   NAO  CAG  129.16  3.000
 BPU  CAM   NAO  CAG  108.85  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
 BPU  CONST_01  NAO   CAM  CAE  CAC    0.00  0.0  0
 BPU  CONST_02  CAM   NAO  CAG  CAC    0.00  0.0  0
 BPU  CONST_03  CAN   NAO  CAG  CAC  180.00  0.0  0
 BPU  CONST_04  CAL   CAN  CAF  CAD    0.00  0.0  0
 BPU  CONST_05  NAO   CAN  CAF  CAD  180.00  0.0  0
 BPU  CONST_06  CAL   CAH  CAJ  CAD    0.00  0.0  0
 BPU  CONST_07  NAO   CAG  CAC  CAE    0.00  0.0  0
 BPU  CONST_08  CAG   NAO  CAM  CAE    0.00  0.0  0
 BPU  CONST_09  CAN   NAO  CAM  CAE  180.00  0.0  0
 BPU  CONST_10  CAH   CAJ  CAD  CAF    0.00  0.0  0
 BPU  CONST_11  CAH   CAL  CAN  CAF    0.00  0.0  0
 BPU  CONST_12  CAG   NAO  CAN  CAF    0.00  0.0  0
 BPU  CONST_13  CAM   NAO  CAN  CAF  180.00  0.0  0
 BPU  CONST_14  CAM   CAE  CAC  CAG    0.00  0.0  0
 BPU  CONST_15  CAL   CAN  NAO  CAG  180.00  0.0  0
 BPU  CONST_16  NAO   CAN  CAL  CAH  180.00  0.0  0
 BPU  CONST_17  CAN   CAF  CAD  CAJ    0.00  0.0  0
 BPU  CONST_18  CAN   CAL  CAH  CAJ    0.00  0.0  0
 BPU  CONST_19  CAM   NAO  CAN  CAL    0.00  0.0  0
 BPU  CONST_20  CAM   CAK  NAI  CAL    0.00  0.0  0
 BPU  CONST_21  CAF   CAD  CAJ  BR   180.00  0.0  0
 BPU  CONST_22  CAL   CAH  CAJ  BR   180.00  0.0  0
 BPU  CONST_23  CAL   NAI  CAK  OAA  180.00  0.0  0
 BPU  CONST_24  HAH   CAH  CAJ  CAD  180.00  0.0  0
 BPU  CONST_25  HAG   CAG  CAC  CAE  180.00  0.0  0
 BPU  CONST_26  HAE   CAE  CAC  CAG  180.00  0.0  0
 BPU  CONST_27  HAD   CAD  CAJ  CAH  180.00  0.0  0
 BPU  CONST_28  HAF   CAF  CAD  CAJ  180.00  0.0  0
 BPU  CONST_29  HAC   CAC  CAE  CAM  180.00  0.0  0
 BPU  CONST_30  HNAI  NAI  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
 BPU  plan-1  OAA   0.020
 BPU  plan-1  CAC   0.020
 BPU  plan-1  CAD   0.020
 BPU  plan-1  CAE   0.020
 BPU  plan-1  CAF   0.020
 BPU  plan-1  CAG   0.020
 BPU  plan-1  CAH   0.020
 BPU  plan-1  NAI   0.020
 BPU  plan-1  CAJ   0.020
 BPU  plan-1  CAK   0.020
 BPU  plan-1  CAL   0.020
 BPU  plan-1  CAM   0.020
 BPU  plan-1  CAN   0.020
 BPU  plan-1  NAO   0.020
 BPU  plan-1  HAC   0.020
 BPU  plan-1  HAD   0.020
 BPU  plan-1  HAE   0.020
 BPU  plan-1  HAF   0.020
 BPU  plan-1  HAG   0.020
 BPU  plan-1  HAH   0.020
 BPU  plan-1  HNAI  0.020
 BPU  plan-1  BR    0.020

