# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 11:02:30 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: methyl (2Z)-3-cyano-3-phenylprop-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)\C=C(/C#N)c1ccccc1
#
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
 4EG  4EG  'methyl (2Z)-3-cyano-3-phenylprop-2-enoate'  ligand  23  14  .  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_4EG
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
 4EG  CAL  C  CH3   0  -0.426   4.5764  -1.1136  -0.0429
 4EG  OAJ  O  O2    0  -0.453   3.1569  -1.2802  -0.0559
 4EG  CAI  C  C     0   0.608   2.4148  -0.1923   0.0483
 4EG  OAK  O  O     0  -0.434   2.8517   0.9274   0.1494
 4EG  CAH  C  C1    0  -0.408   0.9806  -0.5403   0.0261
 4EG  CAG  C  C     0   0.093  -0.0026   0.3668   0.1214
 4EG  CAM  C  CSP   0   0.046   0.2811   1.7648   0.2831
 4EG  NAN  N  NS    0  -0.227   0.3848   2.9040   0.4133
 4EG  CAE  C  CR6   0   0.120  -1.4352   0.0174   0.0707
 4EG  CAD  C  CR16  0  -0.300  -1.8595  -1.1137  -0.6296
 4EG  CAC  C  CR16  0  -0.237  -3.1995  -1.4624  -0.6505
 4EG  CAB  C  CR16  0  -0.251  -4.1351  -0.6855   0.0219
 4EG  CAA  C  CR16  0  -0.236  -3.7229   0.4473   0.7093
 4EG  CAF  C  CR16  0  -0.288  -2.3830   0.8018   0.7295
 4EG  HAL  H  HCH3  0   0.258   4.9929  -2.1128  -0.1226
 4EG  HAN  H  HCH3  0   0.246   4.9101  -0.5114  -0.8875
 4EG  HAM  H  HCH3  0   0.246   4.9113  -0.6519   0.8856
 4EG  HAH  H  H     0   0.304   0.7257  -1.5882  -0.0623
 4EG  HAD  H  HCR6  0   0.269  -1.1483  -1.7127  -1.1830
 4EG  HAC  H  HCR6  0   0.269  -3.5150  -2.3381  -1.2015
 4EG  HAB  H  HCR6  0   0.269  -5.1816  -0.9588   0.0018
 4EG  HAA  H  HCR6  0   0.269  -4.4446   1.0598   1.2329
 4EG  HAF  H  HCR6  0   0.267  -2.0808   1.6872   1.2742

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
 4EG  NAN  CAM  triple    1.151  0.020  1.151
 4EG  CAC  CAD  aromatic  1.385  0.020  1.385
 4EG  CAC  CAB  aromatic  1.390  0.020  1.390
 4EG  CAD  CAE  aromatic  1.396  0.020  1.396
 4EG  CAB  CAA  aromatic  1.388  0.020  1.388
 4EG  CAM  CAG  single    1.436  0.020  1.436
 4EG  CAE  CAG  single    1.475  0.020  1.475
 4EG  CAE  CAF  aromatic  1.396  0.020  1.396
 4EG  CAA  CAF  aromatic  1.386  0.020  1.386
 4EG  CAG  CAH  double    1.341  0.020  1.341
 4EG  OAK  CAI  double    1.206  0.020  1.206
 4EG  CAH  CAI  single    1.476  0.020  1.476
 4EG  CAI  OAJ  single    1.321  0.020  1.321
 4EG  OAJ  CAL  single    1.429  0.020  1.429
 4EG  CAL  HAL  single    0.970  0.020  1.090
 4EG  CAL  HAN  single    0.970  0.020  1.090
 4EG  CAL  HAM  single    0.970  0.020  1.090
 4EG  CAH  HAH  single    0.930  0.020  1.080
 4EG  CAD  HAD  single    0.930  0.020  1.080
 4EG  CAC  HAC  single    0.930  0.020  1.080
 4EG  CAB  HAB  single    0.930  0.020  1.080
 4EG  CAA  HAA  single    0.930  0.020  1.080
 4EG  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
 4EG  HAM  CAL  HAN  109.40  3.000
 4EG  HAM  CAL  HAL  109.55  3.000
 4EG  HAN  CAL  HAL  109.54  3.000
 4EG  HAM  CAL  OAJ  111.25  3.000
 4EG  HAN  CAL  OAJ  111.19  3.000
 4EG  HAL  CAL  OAJ  105.85  3.000
 4EG  CAI  OAJ  CAL  117.46  3.000
 4EG  CAH  CAI  OAK  124.89  3.000
 4EG  CAH  CAI  OAJ  110.52  3.000
 4EG  OAK  CAI  OAJ  124.59  3.000
 4EG  HAH  CAH  CAG  119.21  3.000
 4EG  HAH  CAH  CAI  117.29  3.000
 4EG  CAG  CAH  CAI  123.50  3.000
 4EG  CAE  CAG  CAM  115.23  3.000
 4EG  CAE  CAG  CAH  123.31  3.000
 4EG  CAM  CAG  CAH  121.45  3.000
 4EG  NAN  CAM  CAG  180.00  3.000
 4EG  CAF  CAE  CAD  119.06  3.000
 4EG  CAF  CAE  CAG  120.67  3.000
 4EG  CAD  CAE  CAG  120.27  3.000
 4EG  HAD  CAD  CAC  119.27  3.000
 4EG  HAD  CAD  CAE  120.34  3.000
 4EG  CAC  CAD  CAE  120.37  3.000
 4EG  HAC  CAC  CAB  120.18  3.000
 4EG  HAC  CAC  CAD  119.59  3.000
 4EG  CAB  CAC  CAD  120.23  3.000
 4EG  HAB  CAB  CAA  120.18  3.000
 4EG  HAB  CAB  CAC  120.07  3.000
 4EG  CAA  CAB  CAC  119.74  3.000
 4EG  HAA  CAA  CAF  119.54  3.000
 4EG  HAA  CAA  CAB  120.25  3.000
 4EG  CAF  CAA  CAB  120.20  3.000
 4EG  HAF  CAF  CAA  119.09  3.000
 4EG  HAF  CAF  CAE  120.51  3.000
 4EG  CAA  CAF  CAE  120.39  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
 4EG  CONST_01  CAB  CAC  CAD  CAE    0.00   0.0  0
 4EG  CONST_02  CAB  CAA  CAF  CAE    0.00   0.0  0
 4EG  CONST_03  CAA  CAB  CAC  CAD    0.00   0.0  0
 4EG  CONST_04  CAA  CAF  CAE  CAD    0.00   0.0  0
 4EG  CONST_05  CAF  CAE  CAD  CAC    0.00   0.0  0
 4EG  CONST_06  CAF  CAA  CAB  CAC    0.00   0.0  0
 4EG  CONST_07  CAC  CAD  CAE  CAG  180.00   0.0  0
 4EG  CONST_08  CAA  CAF  CAE  CAG  180.00   0.0  0
 4EG  CONST_09  HAC  CAC  CAD  CAE  180.00   0.0  0
 4EG  CONST_10  HAA  CAA  CAF  CAE  180.00   0.0  0
 4EG  CONST_11  HAB  CAB  CAC  CAD  180.00   0.0  0
 4EG  CONST_12  HAF  CAF  CAE  CAD  180.00   0.0  0
 4EG  CONST_13  HAD  CAD  CAC  CAB  180.00   0.0  0
 4EG  Var_01    CAD  CAE  CAG  CAH  -27.95  30.0  2
 4EG  Var_02    CAE  CAG  CAH  CAI  178.69   0.0  2
 4EG  Var_03    OAK  CAI  OAJ  CAL    0.23  30.0  2
 4EG  Var_04    CAG  CAH  CAI  OAJ  179.70  30.0  1
 4EG  Var_05    HAL  CAL  OAJ  CAI  179.15  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
 4EG  plan-1  CAG  0.020
 4EG  plan-1  CAE  0.020
 4EG  plan-1  CAD  0.020
 4EG  plan-1  CAC  0.020
 4EG  plan-1  CAB  0.020
 4EG  plan-1  CAA  0.020
 4EG  plan-1  CAF  0.020
 4EG  plan-1  HAD  0.020
 4EG  plan-1  HAC  0.020
 4EG  plan-1  HAB  0.020
 4EG  plan-1  HAA  0.020
 4EG  plan-1  HAF  0.020
 4EG  plan-2  CAI  0.020
 4EG  plan-2  CAH  0.020
 4EG  plan-2  CAG  0.020
 4EG  plan-2  CAM  0.020
 4EG  plan-2  CAE  0.020
 4EG  plan-2  HAH  0.020
 4EG  plan-3  OAJ  0.020
 4EG  plan-3  CAI  0.020
 4EG  plan-3  OAK  0.020
 4EG  plan-3  CAH  0.020

