# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 05:36:27 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: (2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C/C(O)=C(C#N)/C(=O)Nc1ccc(cc1)c2ccccc2
#
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
 BCE  BCE  (2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide  ligand  35  21  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BCE
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
 BCE  CAI   C  CR16  0  -0.313  -4.6624  -0.8408   0.8900
 BCE  CAG   C  CR16  0  -0.240  -6.0483  -0.9003   0.8863
 BCE  CAF   C  CR16  0  -0.268  -6.7810  -0.1008   0.0183
 BCE  CAH   C  CR16  0  -0.239  -6.1146   0.7575  -0.8463
 BCE  CAJ   C  CR16  0  -0.314  -4.7286   0.8148  -0.8435
 BCE  CAT   C  CR6   0   0.093  -3.9798   0.0171   0.0249
 BCE  CAU   C  CR6   0   0.075  -2.5056   0.0809   0.0272
 BCE  CAN   C  CR16  0  -0.297  -1.8330   1.2881  -0.1680
 BCE  CAL   C  CR16  0  -0.342  -0.4529   1.3461  -0.1673
 BCE  CAM   C  CR16  0  -0.303  -1.7295  -1.0593   0.2257
 BCE  CAK   C  CR16  0  -0.296  -0.3436  -1.0187   0.2290
 BCE  CAS   C  CR6   0   0.374   0.3147   0.1956   0.0302
 BCE  NAO   N  NH1   0  -0.776   1.7020   0.3616   0.0437
 BCE  CAQ   C  C     0   0.598   2.6703  -0.5944  -0.0206
 BCE  OAC   O  O     0  -0.450   2.4346  -1.7803  -0.1465
 BCE  CAR   C  C     0  -0.285   4.0555  -0.0634   0.0871
 BCE  CAE   C  CSP   0   0.006   4.2376   1.2363   0.6192
 BCE  NAB   N  NS    0  -0.257   4.3351   2.3015   1.0566
 BCE  CAP   C  C     0   0.418   5.1666  -0.7742  -0.2800
 BCE  CAA   C  CH3   0  -0.779   6.5573  -0.2630  -0.1370
 BCE  OAD   O  OH1   0  -0.539   5.0303  -1.9707  -0.8006
 BCE  HAI   H  HCR6  0   0.253  -4.1077  -1.4542   1.5895
 BCE  HAG   H  HCR6  0   0.257  -6.5580  -1.5672   1.5697
 BCE  HAF   H  HCR6  0   0.257  -7.8623  -0.1467   0.0158
 BCE  HAH   H  HCR6  0   0.257  -6.6751   1.3789  -1.5328
 BCE  HAJ   H  HCR6  0   0.253  -4.2247   1.4743  -1.5398
 BCE  HAN   H  HCR6  0   0.259  -2.3909   2.2056  -0.3060
 BCE  HAL   H  HCR6  0   0.271   0.0370   2.3016  -0.3155
 BCE  HAM   H  HCR6  0   0.256  -2.2099  -2.0196   0.3673
 BCE  HAK   H  HCR6  0   0.280   0.2052  -1.9324   0.3855
 BCE  HNAO  H  HNH1  0   0.422   2.0004   1.3255   0.0194
 BCE  HAA   H  HCH3  0   0.281   6.6096   0.7281   0.3015
 BCE  HAAA  H  HCH3  0   0.294   7.1330  -0.9462   0.4908
 BCE  HAAB  H  HCH3  0   0.293   7.0403  -0.2306  -1.1160
 BCE  HOAD  H  HOH1  0   0.502   5.8906  -2.3485  -1.0281

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
 BCE  CAI  CAG   aromatic  1.387  0.020  1.387
 BCE  CAI  CAT   aromatic  1.397  0.020  1.397
 BCE  CAG  CAF   aromatic  1.389  0.020  1.389
 BCE  CAF  CAH   aromatic  1.389  0.020  1.389
 BCE  CAH  CAJ   aromatic  1.387  0.020  1.387
 BCE  CAJ  CAT   aromatic  1.397  0.020  1.397
 BCE  CAT  CAU   single    1.476  0.020  1.476
 BCE  CAU  CAN   aromatic  1.396  0.020  1.396
 BCE  CAU  CAM   aromatic  1.393  0.020  1.393
 BCE  CAN  CAL   aromatic  1.381  0.020  1.381
 BCE  CAL  CAS   aromatic  1.397  0.020  1.397
 BCE  CAM  CAK   aromatic  1.387  0.020  1.387
 BCE  CAK  CAS   aromatic  1.396  0.020  1.396
 BCE  CAS  NAO   single    1.397  0.020  1.397
 BCE  NAO  CAQ   single    1.362  0.020  1.362
 BCE  CAQ  OAC   double    1.216  0.020  1.216
 BCE  CAQ  CAR   single    1.487  0.020  1.487
 BCE  CAR  CAE   single    1.416  0.020  1.416
 BCE  CAR  CAP   double    1.369  0.020  1.369
 BCE  CAE  NAB   triple    1.156  0.020  1.156
 BCE  CAP  CAA   single    1.489  0.020  1.489
 BCE  CAP  OAD   single    1.312  0.020  1.312
 BCE  CAI  HAI   single    0.930  0.020  1.080
 BCE  CAG  HAG   single    0.930  0.020  1.080
 BCE  CAF  HAF   single    0.930  0.020  1.080
 BCE  CAH  HAH   single    0.930  0.020  1.080
 BCE  CAJ  HAJ   single    0.930  0.020  1.080
 BCE  CAN  HAN   single    0.930  0.020  1.080
 BCE  CAL  HAL   single    0.930  0.020  1.080
 BCE  CAM  HAM   single    0.930  0.020  1.080
 BCE  CAK  HAK   single    0.930  0.020  1.080
 BCE  NAO  HNAO  single    0.860  0.020  1.020
 BCE  CAA  HAA   single    0.970  0.020  1.090
 BCE  CAA  HAAA  single    0.970  0.020  1.090
 BCE  CAA  HAAB  single    0.970  0.020  1.090
 BCE  OAD  HOAD  single    0.850  0.020  0.980

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
 BCE  HAI   CAI  CAT   119.84  3.000
 BCE  HAI   CAI  CAG   119.28  3.000
 BCE  CAT   CAI  CAG   120.86  3.000
 BCE  HAG   CAG  CAF   120.05  3.000
 BCE  HAG   CAG  CAI   119.68  3.000
 BCE  CAF   CAG  CAI   120.27  3.000
 BCE  HAF   CAF  CAH   120.28  3.000
 BCE  HAF   CAF  CAG   120.27  3.000
 BCE  CAH   CAF  CAG   119.45  3.000
 BCE  HAH   CAH  CAJ   119.67  3.000
 BCE  HAH   CAH  CAF   120.09  3.000
 BCE  CAJ   CAH  CAF   120.25  3.000
 BCE  HAJ   CAJ  CAT   119.86  3.000
 BCE  HAJ   CAJ  CAH   119.24  3.000
 BCE  CAT   CAJ  CAH   120.89  3.000
 BCE  CAU   CAT  CAJ   120.79  3.000
 BCE  CAU   CAT  CAI   120.92  3.000
 BCE  CAJ   CAT  CAI   118.29  3.000
 BCE  CAM   CAU  CAN   117.34  3.000
 BCE  CAM   CAU  CAT   121.42  3.000
 BCE  CAN   CAU  CAT   121.24  3.000
 BCE  HAN   CAN  CAL   118.65  3.000
 BCE  HAN   CAN  CAU   120.16  3.000
 BCE  CAL   CAN  CAU   121.18  3.000
 BCE  HAL   CAL  CAS   119.80  3.000
 BCE  HAL   CAL  CAN   119.24  3.000
 BCE  CAS   CAL  CAN   120.96  3.000
 BCE  HAM   CAM  CAK   117.97  3.000
 BCE  HAM   CAM  CAU   119.80  3.000
 BCE  CAK   CAM  CAU   122.22  3.000
 BCE  HAK   CAK  CAS   121.23  3.000
 BCE  HAK   CAK  CAM   118.99  3.000
 BCE  CAS   CAK  CAM   119.78  3.000
 BCE  NAO   CAS  CAK   124.77  3.000
 BCE  NAO   CAS  CAL   116.68  3.000
 BCE  CAK   CAS  CAL   118.53  3.000
 BCE  HNAO  NAO  CAQ   117.31  3.000
 BCE  HNAO  NAO  CAS   114.00  3.000
 BCE  CAQ   NAO  CAS   128.46  3.000
 BCE  CAR   CAQ  OAC   122.44  3.000
 BCE  CAR   CAQ  NAO   114.08  3.000
 BCE  OAC   CAQ  NAO   123.48  3.000
 BCE  CAP   CAR  CAE   118.22  3.000
 BCE  CAP   CAR  CAQ   123.44  3.000
 BCE  CAE   CAR  CAQ   118.33  3.000
 BCE  NAB   CAE  CAR   180.00  3.000
 BCE  OAD   CAP  CAA   116.64  3.000
 BCE  OAD   CAP  CAR   119.71  3.000
 BCE  CAA   CAP  CAR   123.65  3.000
 BCE  HAAB  CAA  HAAA  107.51  3.000
 BCE  HAAB  CAA  HAA   108.29  3.000
 BCE  HAAA  CAA  HAA   108.28  3.000
 BCE  HAAB  CAA  CAP   109.71  3.000
 BCE  HAAA  CAA  CAP   109.44  3.000
 BCE  HAA   CAA  CAP   113.43  3.000
 BCE  HOAD  OAD  CAP   110.93  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
 BCE  CONST_01  CAH   CAF  CAG  CAI     0.00   0.0  0
 BCE  CONST_02  CAH   CAJ  CAT  CAI     0.00   0.0  0
 BCE  CONST_05  CAJ   CAT  CAI  CAG     0.00   0.0  0
 BCE  CONST_06  CAU   CAT  CAI  CAG   180.00   0.0  0
 BCE  CONST_07  CAJ   CAH  CAF  CAG     0.00   0.0  0
 BCE  CONST_08  CAT   CAI  CAG  CAF     0.00   0.0  0
 BCE  CONST_09  CAT   CAJ  CAH  CAF     0.00   0.0  0
 BCE  CONST_10  CAU   CAT  CAJ  CAH   180.00   0.0  0
 BCE  CONST_13  CAL   CAN  CAU  CAT   180.00   0.0  0
 BCE  CONST_14  CAK   CAM  CAU  CAT   180.00   0.0  0
 BCE  CONST_15  CAS   CAL  CAN  CAU     0.00   0.0  0
 BCE  CONST_16  CAS   CAK  CAM  CAU     0.00   0.0  0
 BCE  CONST_17  CAK   CAM  CAU  CAN     0.00   0.0  0
 BCE  CONST_18  CAK   CAS  CAL  CAN     0.00   0.0  0
 BCE  CONST_19  CAM   CAU  CAN  CAL     0.00   0.0  0
 BCE  CONST_20  CAM   CAK  CAS  CAL     0.00   0.0  0
 BCE  CONST_21  NAO   CAS  CAL  CAN   180.00   0.0  0
 BCE  CONST_22  NAO   CAS  CAK  CAM   180.00   0.0  0
 BCE  CONST_23  HAF   CAF  CAG  CAI   180.00   0.0  0
 BCE  CONST_24  HAJ   CAJ  CAT  CAI   180.00   0.0  0
 BCE  CONST_25  HAH   CAH  CAF  CAG   180.00   0.0  0
 BCE  CONST_26  HAI   CAI  CAG  CAF   180.00   0.0  0
 BCE  CONST_27  HAG   CAG  CAF  CAH   180.00   0.0  0
 BCE  CONST_28  HAN   CAN  CAU  CAT     0.00   0.0  0
 BCE  CONST_29  HAM   CAM  CAU  CAT     0.00   0.0  0
 BCE  CONST_30  HAL   CAL  CAN  CAU   180.00   0.0  0
 BCE  CONST_31  HAK   CAK  CAM  CAU   180.00   0.0  0
 BCE  CONST_32  CAQ   NAO  CAS  CAL   180.00   0.0  0
 BCE  CONST_33  CAQ   NAO  CAS  CAK     0.00   0.0  0
 BCE  CONST_34  HNAO  NAO  CAS  CAL     0.00   0.0  0
 BCE  CONST_35  OAC   CAQ  NAO  CAS     0.00   0.0  0
 BCE  CONST_36  CAR   CAQ  NAO  CAS   180.00   0.0  0
 BCE  Var_01    CAA   CAP  CAR  CAQ  -178.13   0.0  2
 BCE  Var_02    CAE   CAR  CAQ  NAO    18.05  30.0  2
 BCE  Var_03    HAA   CAA  CAP  CAR     0.80  30.0  3

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
 BCE  plan-1  CAI   0.020
 BCE  plan-1  CAG   0.020
 BCE  plan-1  CAF   0.020
 BCE  plan-1  CAH   0.020
 BCE  plan-1  CAJ   0.020
 BCE  plan-1  CAT   0.020
 BCE  plan-1  CAU   0.020
 BCE  plan-1  HAI   0.020
 BCE  plan-1  HAG   0.020
 BCE  plan-1  HAF   0.020
 BCE  plan-1  HAH   0.020
 BCE  plan-1  HAJ   0.020
 BCE  plan-2  CAT   0.020
 BCE  plan-2  CAU   0.020
 BCE  plan-2  CAN   0.020
 BCE  plan-2  CAL   0.020
 BCE  plan-2  CAM   0.020
 BCE  plan-2  CAK   0.020
 BCE  plan-2  CAS   0.020
 BCE  plan-2  NAO   0.020
 BCE  plan-2  HAN   0.020
 BCE  plan-2  HAL   0.020
 BCE  plan-2  HAM   0.020
 BCE  plan-2  HAK   0.020
 BCE  plan-3  CAS   0.020
 BCE  plan-3  NAO   0.020
 BCE  plan-3  CAQ   0.020
 BCE  plan-3  OAC   0.020
 BCE  plan-3  CAR   0.020
 BCE  plan-3  HNAO  0.020
 BCE  plan-4  CAQ   0.020
 BCE  plan-4  CAR   0.020
 BCE  plan-4  CAE   0.020
 BCE  plan-4  CAP   0.020
 BCE  plan-4  CAA   0.020
 BCE  plan-4  OAD   0.020

