# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 03:06:40 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: (11Z,13Z)-hexadeca-11,13-dienal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC\C=C/C=C\CCCCCCCCCC=O
#
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
 1EY  1EY  (11Z,13Z)-hexadeca-11,13-dienal  ligand  45  17  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1EY
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
 1EY  CAA  C  CH3   0  -0.659   8.5963   1.9933  -0.5830
 1EY  CAG  C  CH2   0  -0.490   8.0585   0.6938   0.0137
 1EY  CAE  C  C1    0  -0.206   6.7998   0.9171   0.7894
 1EY  CAC  C  C1    0  -0.271   5.6043   0.3387   0.6127
 1EY  CAD  C  C1    0  -0.274   5.2721  -0.6579  -0.3933
 1EY  CAF  C  C1    0  -0.205   4.0942  -1.2829  -0.5245
 1EY  CAI  C  CH2   0  -0.489   2.8652  -1.1125   0.3086
 1EY  CAK  C  CH2   0  -0.416   1.6253  -0.7968  -0.5294
 1EY  CAM  C  CH2   0  -0.413   0.3675  -0.6776   0.3218
 1EY  CAO  C  CH2   0  -0.413  -0.8962  -0.4217  -0.4891
 1EY  CAQ  C  CH2   0  -0.412  -2.1421  -0.3096   0.3811
 1EY  CAP  C  CH2   0  -0.414  -3.4222  -0.0832  -0.4133
 1EY  CAN  C  CH2   0  -0.410  -4.6577   0.0102   0.4728
 1EY  CAL  C  CH2   0  -0.436  -5.9438   0.2251  -0.3144
 1EY  CAJ  C  CH2   0  -0.547  -7.1715   0.2926   0.5961
 1EY  CAH  C  C1    0   0.190  -8.4141   0.6047  -0.1739
 1EY  OAB  O  O     0  -0.384  -9.4468  -0.0174  -0.1213
 1EY  H1   H  HCH3  0   0.231   9.5450   1.8258  -1.0934
 1EY  H2   H  HCH3  0   0.224   7.8963   2.4142  -1.3056
 1EY  H3   H  HCH3  0   0.222   8.7649   2.7431   0.1919
 1EY  H4   H  HCH2  0   0.236   7.9168  -0.0445  -0.7760
 1EY  H5   H  HCH2  0   0.237   8.8145   0.2767   0.6872
 1EY  H6   H  H     0   0.235   6.8823   1.6486   1.5887
 1EY  H7   H  H     0   0.240   4.8098   0.6394   1.2875
 1EY  H8   H  H     0   0.239   6.0527  -0.9248  -1.0977
 1EY  H9   H  H     0   0.235   4.0050  -2.0098  -1.3273
 1EY  H10  H  HCH2  0   0.234   2.6814  -2.0446   0.8560
 1EY  H11  H  HCH2  0   0.234   2.9983  -0.3384   1.0666
 1EY  H12  H  HCH2  0   0.218   1.7858   0.1337  -1.0830
 1EY  H13  H  HCH2  0   0.215   1.4863  -1.5811  -1.2810
 1EY  H14  H  HCH2  0   0.209   0.2408  -1.5953   0.9073
 1EY  H15  H  HCH2  0   0.210   0.5004   0.1287   1.0516
 1EY  H16  H  HCH2  0   0.208  -0.7773   0.4957  -1.0762
 1EY  H17  H  HCH2  0   0.208  -1.0323  -1.2309  -1.2150
 1EY  H18  H  HCH2  0   0.207  -2.2460  -1.2209   0.9809
 1EY  H19  H  HCH2  0   0.208  -2.0104   0.5087   1.0977
 1EY  H20  H  HCH2  0   0.211  -3.3281   0.8333  -1.0062
 1EY  H21  H  HCH2  0   0.210  -3.5528  -0.8985  -1.1333
 1EY  H22  H  HCH2  0   0.215  -4.7458  -0.9043   1.0691
 1EY  H23  H  HCH2  0   0.215  -4.5318   0.8292   1.1892
 1EY  H24  H  HCH2  0   0.226  -5.8676   1.1500  -0.8951
 1EY  H25  H  HCH2  0   0.232  -6.0701  -0.5849  -1.0390
 1EY  H26  H  HCH2  0   0.249  -7.2996  -0.6319   1.1620
 1EY  H27  H  HCH2  0   0.262  -7.0318   1.1080   1.3162
 1EY  H28  H  H     0   0.180  -8.3278   1.4922  -0.8286

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
 1EY  CAA  CAG  single  1.528  0.020  1.528
 1EY  CAE  CAG  single  1.495  0.020  1.495
 1EY  CAE  CAC  double  1.340  0.020  1.340
 1EY  OAB  CAH  double  1.207  0.020  1.207
 1EY  CAN  CAL  single  1.523  0.020  1.523
 1EY  CAN  CAP  single  1.523  0.020  1.523
 1EY  CAC  CAD  single  1.455  0.020  1.455
 1EY  CAL  CAJ  single  1.530  0.020  1.530
 1EY  CAJ  CAH  single  1.495  0.020  1.495
 1EY  CAQ  CAP  single  1.524  0.020  1.524
 1EY  CAQ  CAO  single  1.524  0.020  1.524
 1EY  CAI  CAF  single  1.494  0.020  1.494
 1EY  CAI  CAK  single  1.530  0.020  1.530
 1EY  CAD  CAF  double  1.340  0.020  1.340
 1EY  CAM  CAO  single  1.523  0.020  1.523
 1EY  CAM  CAK  single  1.523  0.020  1.523
 1EY  CAA  H1   single  0.970  0.020  1.090
 1EY  CAA  H2   single  0.970  0.020  1.090
 1EY  CAA  H3   single  0.970  0.020  1.090
 1EY  CAG  H4   single  0.970  0.020  1.090
 1EY  CAG  H5   single  0.970  0.020  1.090
 1EY  CAE  H6   single  0.930  0.020  1.080
 1EY  CAC  H7   single  0.930  0.020  1.080
 1EY  CAD  H8   single  0.930  0.020  1.080
 1EY  CAF  H9   single  0.930  0.020  1.080
 1EY  CAI  H10  single  0.970  0.020  1.090
 1EY  CAI  H11  single  0.970  0.020  1.090
 1EY  CAK  H12  single  0.970  0.020  1.090
 1EY  CAK  H13  single  0.970  0.020  1.090
 1EY  CAM  H14  single  0.970  0.020  1.090
 1EY  CAM  H15  single  0.970  0.020  1.090
 1EY  CAO  H16  single  0.970  0.020  1.090
 1EY  CAO  H17  single  0.970  0.020  1.090
 1EY  CAQ  H18  single  0.970  0.020  1.090
 1EY  CAQ  H19  single  0.970  0.020  1.090
 1EY  CAP  H20  single  0.970  0.020  1.090
 1EY  CAP  H21  single  0.970  0.020  1.090
 1EY  CAN  H22  single  0.970  0.020  1.090
 1EY  CAN  H23  single  0.970  0.020  1.090
 1EY  CAL  H24  single  0.970  0.020  1.090
 1EY  CAL  H25  single  0.970  0.020  1.090
 1EY  CAJ  H26  single  0.970  0.020  1.090
 1EY  CAJ  H27  single  0.970  0.020  1.090
 1EY  CAH  H28  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
 1EY  H3   CAA  H2   107.73  3.000
 1EY  H3   CAA  H1   107.67  3.000
 1EY  H2   CAA  H1   107.92  3.000
 1EY  H3   CAA  CAG  111.18  3.000
 1EY  H2   CAA  CAG  111.17  3.000
 1EY  H1   CAA  CAG  111.01  3.000
 1EY  H5   CAG  H4   106.10  3.000
 1EY  H5   CAG  CAE  108.60  3.000
 1EY  H4   CAG  CAE  111.56  3.000
 1EY  H5   CAG  CAA  108.74  3.000
 1EY  H4   CAG  CAA  109.80  3.000
 1EY  CAE  CAG  CAA  111.83  3.000
 1EY  H6   CAE  CAC  117.09  3.000
 1EY  H6   CAE  CAG  114.72  3.000
 1EY  CAC  CAE  CAG  128.19  3.000
 1EY  H7   CAC  CAD  116.93  3.000
 1EY  H7   CAC  CAE  116.86  3.000
 1EY  CAD  CAC  CAE  126.21  3.000
 1EY  H8   CAD  CAF  117.01  3.000
 1EY  H8   CAD  CAC  116.96  3.000
 1EY  CAF  CAD  CAC  126.02  3.000
 1EY  H9   CAF  CAI  114.88  3.000
 1EY  H9   CAF  CAD  117.16  3.000
 1EY  CAI  CAF  CAD  127.96  3.000
 1EY  H11  CAI  H10  106.07  3.000
 1EY  H11  CAI  CAK  109.44  3.000
 1EY  H10  CAI  CAK  108.24  3.000
 1EY  H11  CAI  CAF  111.57  3.000
 1EY  H10  CAI  CAF  108.62  3.000
 1EY  CAK  CAI  CAF  112.63  3.000
 1EY  H13  CAK  H12  106.28  3.000
 1EY  H13  CAK  CAM  109.56  3.000
 1EY  H12  CAK  CAM  109.70  3.000
 1EY  H13  CAK  CAI  109.33  3.000
 1EY  H12  CAK  CAI  109.49  3.000
 1EY  CAM  CAK  CAI  112.29  3.000
 1EY  H15  CAM  H14  105.93  3.000
 1EY  H15  CAM  CAO  109.37  3.000
 1EY  H14  CAM  CAO  109.22  3.000
 1EY  H15  CAM  CAK  109.25  3.000
 1EY  H14  CAM  CAK  109.17  3.000
 1EY  CAO  CAM  CAK  113.62  3.000
 1EY  H17  CAO  H16  106.07  3.000
 1EY  H17  CAO  CAQ  109.34  3.000
 1EY  H16  CAO  CAQ  109.46  3.000
 1EY  H17  CAO  CAM  109.37  3.000
 1EY  H16  CAO  CAM  109.63  3.000
 1EY  CAQ  CAO  CAM  112.75  3.000
 1EY  H19  CAQ  H18  105.93  3.000
 1EY  H19  CAQ  CAP  109.33  3.000
 1EY  H18  CAQ  CAP  109.22  3.000
 1EY  H19  CAQ  CAO  109.28  3.000
 1EY  H18  CAQ  CAO  109.21  3.000
 1EY  CAP  CAQ  CAO  113.59  3.000
 1EY  H21  CAP  H20  106.09  3.000
 1EY  H21  CAP  CAN  109.35  3.000
 1EY  H20  CAP  CAN  109.46  3.000
 1EY  H21  CAP  CAQ  109.40  3.000
 1EY  H20  CAP  CAQ  109.53  3.000
 1EY  CAN  CAP  CAQ  112.79  3.000
 1EY  H23  CAN  H22  106.11  3.000
 1EY  H23  CAN  CAL  109.25  3.000
 1EY  H22  CAN  CAL  109.34  3.000
 1EY  H23  CAN  CAP  109.46  3.000
 1EY  H22  CAN  CAP  109.31  3.000
 1EY  CAL  CAN  CAP  113.13  3.000
 1EY  H25  CAL  H24  106.39  3.000
 1EY  H25  CAL  CAJ  109.52  3.000
 1EY  H24  CAL  CAJ  109.52  3.000
 1EY  H25  CAL  CAN  109.60  3.000
 1EY  H24  CAL  CAN  109.54  3.000
 1EY  CAJ  CAL  CAN  112.10  3.000
 1EY  H27  CAJ  H26  107.71  3.000
 1EY  H27  CAJ  CAH  106.79  3.000
 1EY  H26  CAJ  CAH  110.27  3.000
 1EY  H27  CAJ  CAL  108.74  3.000
 1EY  H26  CAJ  CAL  111.42  3.000
 1EY  CAH  CAJ  CAL  111.70  3.000
 1EY  H28  CAH  OAB  120.42  3.000
 1EY  H28  CAH  CAJ  114.05  3.000
 1EY  OAB  CAH  CAJ  125.54  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
 1EY  Var_01  CAD  CAC  CAE  CAG     0.28   0.0  2
 1EY  Var_02  CAI  CAF  CAD  CAC     0.05   0.0  2
 1EY  Var_03  CAC  CAE  CAG  CAA   123.23  30.0  1
 1EY  Var_04  CAF  CAD  CAC  CAE   176.43  30.0  2
 1EY  Var_05  CAK  CAI  CAF  CAD   126.55  30.0  1
 1EY  Var_06  CAM  CAK  CAI  CAF   177.80  30.0  3
 1EY  Var_07  CAO  CAM  CAK  CAI  -177.56  30.0  2
 1EY  Var_08  CAQ  CAO  CAM  CAK   179.85  30.0  3
 1EY  Var_09  CAP  CAQ  CAO  CAM  -178.77  30.0  1
 1EY  Var_10  CAN  CAP  CAQ  CAO   179.35  30.0  3
 1EY  Var_11  CAL  CAN  CAP  CAQ  -179.52  30.0  1
 1EY  Var_12  CAJ  CAL  CAN  CAP   179.07  30.0  3
 1EY  Var_13  CAH  CAJ  CAL  CAN   175.76  30.0  3
 1EY  Var_14  OAB  CAH  CAJ  CAL   128.92  30.0  3
 1EY  Var_15  H1   CAA  CAG  CAE   176.53  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
 1EY  plan-1  CAG  0.020
 1EY  plan-1  CAE  0.020
 1EY  plan-1  CAC  0.020
 1EY  plan-1  CAD  0.020
 1EY  plan-1  H6   0.020
 1EY  plan-1  H7   0.020
 1EY  plan-2  CAJ  0.020
 1EY  plan-2  CAH  0.020
 1EY  plan-2  OAB  0.020
 1EY  plan-2  H28  0.020
 1EY  plan-3  CAC  0.020
 1EY  plan-3  CAD  0.020
 1EY  plan-3  CAF  0.020
 1EY  plan-3  CAI  0.020
 1EY  plan-3  H8   0.020
 1EY  plan-3  H9   0.020

