# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 10:33:20 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: methyl (2Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)\C=C(/C#N)c1ccc(F)cc1
#
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
 4D3  4D3  'methyl (2Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate'  ligand  23  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4D3
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
 4D3  CAM  C  CH3   0  -0.427   4.9904  -1.2916  -0.0285
 4D3  OAK  O  O2    0  -0.453   3.5642  -1.3832  -0.0400
 4D3  CAJ  C  C     0   0.609   2.8804  -0.2598   0.0819
 4D3  OAL  O  O     0  -0.435   3.3760   0.8336   0.2006
 4D3  CAI  C  C1    0  -0.413   1.4303  -0.5309   0.0541
 4D3  CAH  C  C     0   0.103   0.4971   0.4284   0.1464
 4D3  CAN  C  CSP   0   0.044   0.8574   1.8079   0.3144
 4D3  NAO  N  NS    0  -0.226   1.0207   2.9394   0.4501
 4D3  CAE  C  CR6   0   0.108  -0.9513   0.1625   0.0828
 4D3  CAD  C  CR16  0  -0.282  -1.4357  -0.9575  -0.5969
 4D3  CAC  C  CR16  0  -0.394  -2.7903  -1.2317  -0.6404
 4D3  CAB  C  CR6   0   0.536  -3.6620  -0.3703   0.0010
 4D3  FAG  F  F     0  -0.304  -4.9734  -0.6286  -0.0409
 4D3  CAA  C  CR16  0  -0.394  -3.2222   0.7533   0.6726
 4D3  CAF  C  CR16  0  -0.268  -1.8631   1.0165   0.7047
 4D3  HAM  H  HCH3  0   0.258   5.3535  -2.3086  -0.1368
 4D3  HAO  H  HCH3  0   0.246   5.3533  -0.6854  -0.8581
 4D3  HAN  H  HCH3  0   0.246   5.3525  -0.8737   0.9104
 4D3  HAI  H  H     0   0.304   1.1206  -1.5634  -0.0380
 4D3  HAD  H  HCR6  0   0.279  -0.7584  -1.6160  -1.1236
 4D3  HAC  H  HCR6  0   0.293  -3.1625  -2.0957  -1.1743
 4D3  HAA  H  HCR6  0   0.293  -3.9241   1.4148   1.1621
 4D3  HAF  H  HCR6  0   0.277  -1.5237   1.8962   1.2354

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
 4D3  NAO  CAN  triple    1.151  0.020  1.151
 4D3  CAC  CAD  aromatic  1.383  0.020  1.383
 4D3  CAC  CAB  aromatic  1.383  0.020  1.383
 4D3  FAG  CAB  single    1.337  0.020  1.337
 4D3  CAD  CAE  aromatic  1.397  0.020  1.397
 4D3  CAB  CAA  aromatic  1.381  0.020  1.381
 4D3  CAN  CAH  single    1.436  0.020  1.436
 4D3  CAE  CAH  single    1.474  0.020  1.474
 4D3  CAE  CAF  aromatic  1.396  0.020  1.396
 4D3  CAA  CAF  aromatic  1.385  0.020  1.385
 4D3  CAH  CAI  double    1.341  0.020  1.341
 4D3  OAL  CAJ  double    1.206  0.020  1.206
 4D3  CAI  CAJ  single    1.476  0.020  1.476
 4D3  CAJ  OAK  single    1.321  0.020  1.321
 4D3  OAK  CAM  single    1.429  0.020  1.429
 4D3  CAM  HAM  single    0.970  0.020  1.090
 4D3  CAM  HAO  single    0.970  0.020  1.090
 4D3  CAM  HAN  single    0.970  0.020  1.090
 4D3  CAI  HAI  single    0.930  0.020  1.080
 4D3  CAD  HAD  single    0.930  0.020  1.080
 4D3  CAC  HAC  single    0.930  0.020  1.080
 4D3  CAA  HAA  single    0.930  0.020  1.080
 4D3  CAF  HAF  single    0.930  0.020  1.080

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
 4D3  HAN  CAM  HAO  109.39  3.000
 4D3  HAN  CAM  HAM  109.53  3.000
 4D3  HAO  CAM  HAM  109.51  3.000
 4D3  HAN  CAM  OAK  111.29  3.000
 4D3  HAO  CAM  OAK  111.21  3.000
 4D3  HAM  CAM  OAK  105.84  3.000
 4D3  CAJ  OAK  CAM  117.48  3.000
 4D3  CAI  CAJ  OAL  124.90  3.000
 4D3  CAI  CAJ  OAK  110.54  3.000
 4D3  OAL  CAJ  OAK  124.57  3.000
 4D3  HAI  CAI  CAH  119.29  3.000
 4D3  HAI  CAI  CAJ  117.27  3.000
 4D3  CAH  CAI  CAJ  123.44  3.000
 4D3  CAE  CAH  CAN  115.15  3.000
 4D3  CAE  CAH  CAI  123.48  3.000
 4D3  CAN  CAH  CAI  121.37  3.000
 4D3  NAO  CAN  CAH  180.00  3.000
 4D3  CAF  CAE  CAD  118.75  3.000
 4D3  CAF  CAE  CAH  120.83  3.000
 4D3  CAD  CAE  CAH  120.42  3.000
 4D3  HAD  CAD  CAC  118.52  3.000
 4D3  HAD  CAD  CAE  120.53  3.000
 4D3  CAC  CAD  CAE  120.93  3.000
 4D3  HAC  CAC  CAB  120.63  3.000
 4D3  HAC  CAC  CAD  120.73  3.000
 4D3  CAB  CAC  CAD  118.64  3.000
 4D3  CAA  CAB  FAG  118.99  3.000
 4D3  CAA  CAB  CAC  122.11  3.000
 4D3  FAG  CAB  CAC  118.89  3.000
 4D3  HAA  CAA  CAF  120.68  3.000
 4D3  HAA  CAA  CAB  120.73  3.000
 4D3  CAF  CAA  CAB  118.59  3.000
 4D3  HAF  CAF  CAA  118.28  3.000
 4D3  HAF  CAF  CAE  120.74  3.000
 4D3  CAA  CAF  CAE  120.97  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
 4D3  CONST_01  CAB  CAC  CAD  CAE     0.00   0.0  0
 4D3  CONST_02  CAB  CAA  CAF  CAE     0.00   0.0  0
 4D3  CONST_03  CAA  CAB  CAC  CAD     0.00   0.0  0
 4D3  CONST_04  CAA  CAF  CAE  CAD     0.00   0.0  0
 4D3  CONST_05  CAF  CAE  CAD  CAC     0.00   0.0  0
 4D3  CONST_06  CAF  CAA  CAB  CAC     0.00   0.0  0
 4D3  CONST_07  CAC  CAD  CAE  CAH   180.00   0.0  0
 4D3  CONST_08  CAA  CAF  CAE  CAH   180.00   0.0  0
 4D3  CONST_09  FAG  CAB  CAC  CAD   180.00   0.0  0
 4D3  CONST_10  CAF  CAA  CAB  FAG   180.00   0.0  0
 4D3  CONST_11  HAC  CAC  CAD  CAE   180.00   0.0  0
 4D3  CONST_12  HAA  CAA  CAF  CAE   180.00   0.0  0
 4D3  CONST_13  HAF  CAF  CAE  CAD   180.00   0.0  0
 4D3  CONST_14  HAD  CAD  CAC  CAB   180.00   0.0  0
 4D3  Var_01    CAD  CAE  CAH  CAI   -26.26  30.0  2
 4D3  Var_02    CAE  CAH  CAI  CAJ   178.32   0.0  2
 4D3  Var_03    OAL  CAJ  OAK  CAM     0.07  30.0  1
 4D3  Var_04    CAH  CAI  CAJ  OAK  -179.39  30.0  1
 4D3  Var_05    HAM  CAM  OAK  CAJ   179.87  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
 4D3  plan-1  CAH  0.020
 4D3  plan-1  CAE  0.020
 4D3  plan-1  CAD  0.020
 4D3  plan-1  CAC  0.020
 4D3  plan-1  CAB  0.020
 4D3  plan-1  FAG  0.020
 4D3  plan-1  CAA  0.020
 4D3  plan-1  CAF  0.020
 4D3  plan-1  HAD  0.020
 4D3  plan-1  HAC  0.020
 4D3  plan-1  HAA  0.020
 4D3  plan-1  HAF  0.020
 4D3  plan-2  CAJ  0.020
 4D3  plan-2  CAI  0.020
 4D3  plan-2  CAH  0.020
 4D3  plan-2  CAN  0.020
 4D3  plan-2  CAE  0.020
 4D3  plan-2  HAI  0.020
 4D3  plan-3  OAK  0.020
 4D3  plan-3  CAJ  0.020
 4D3  plan-3  OAL  0.020
 4D3  plan-3  CAI  0.020

