# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 02:29:17 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: (11Z,13Z)-hexadeca-11,13-dien-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC\C=C/C=C\CCCCCCCCCCO
#
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
 1EX  1EX  (11Z,13Z)-hexadeca-11,13-dien-1-ol  ligand  47  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_1EX
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
 1EX  CAA  C  CH3   0  -0.660    8.6536   2.0798  -0.6255
 1EX  CAH  C  CH2   0  -0.490    8.1374   0.7866   0.0030
 1EX  CAF  C  C1    0  -0.206    6.8741   1.0069   0.7720
 1EX  CAD  C  C1    0  -0.271    5.6913   0.3979   0.6145
 1EX  CAE  C  C1    0  -0.274    5.3808  -0.6369  -0.3594
 1EX  CAG  C  C1    0  -0.205    4.2159  -1.2893  -0.4721
 1EX  CAJ  C  CH2   0  -0.489    2.9810  -1.1164   0.3518
 1EX  CAL  C  CH2   0  -0.416    1.7416  -0.8429  -0.5015
 1EX  CAN  C  CH2   0  -0.413    0.4748  -0.7196   0.3354
 1EX  CAP  C  CH2   0  -0.413   -0.7820  -0.4986  -0.4960
 1EX  CAQ  C  CH2   0  -0.412   -2.0418  -0.3716   0.3516
 1EX  CAO  C  CH2   0  -0.412   -3.3091  -0.1819  -0.4718
 1EX  CAM  C  CH2   0  -0.410   -4.5654  -0.0598   0.3814
 1EX  CAK  C  CH2   0  -0.424   -5.8359   0.1045  -0.4427
 1EX  CAI  C  CH2   0  -0.453   -7.0897   0.2326   0.4135
 1EX  CAC  C  CH2   0  -0.138   -8.3420   0.3717  -0.4286
 1EX  OAB  O  OH1   0  -0.676   -9.4634   0.4975   0.4212
 1EX  H1   H  HCH3  0   0.222    8.8085   2.8512   0.1310
 1EX  H2   H  HCH3  0   0.231    9.6058   1.9160  -1.1306
 1EX  H3   H  HCH3  0   0.224    7.9479   2.4715  -1.3589
 1EX  H4   H  HCH2  0   0.236    8.0100   0.0261  -0.7679
 1EX  H5   H  HCH2  0   0.237    8.8997   0.4007   0.6880
 1EX  H6   H  H     0   0.235    6.9412   1.7640   1.5486
 1EX  H7   H  H     0   0.240    4.8911   0.7022   1.2805
 1EX  H8   H  H     0   0.239    6.1674  -0.9107  -1.0544
 1EX  H9   H  H     0   0.235    4.1423  -2.0423  -1.2519
 1EX  H10  H  HCH2  0   0.234    2.8093  -2.0361   0.9236
 1EX  H11  H  HCH2  0   0.234    3.0983  -0.3201   1.0891
 1EX  H12  H  HCH2  0   0.218    1.8920   0.0742  -1.0801
 1EX  H13  H  HCH2  0   0.215    1.6195  -1.6492  -1.2327
 1EX  H14  H  HCH2  0   0.209    0.3527  -1.6249   0.9410
 1EX  H15  H  HCH2  0   0.210    0.5905   0.1050   1.0475
 1EX  H16  H  HCH2  0   0.208   -0.6627   0.4021  -1.1085
 1EX  H17  H  HCH2  0   0.207   -0.9017  -1.3292  -1.2007
 1EX  H18  H  HCH2  0   0.207   -2.1482  -1.2646   0.9780
 1EX  H19  H  HCH2  0   0.207   -1.9284   0.4697   1.0446
 1EX  H20  H  HCH2  0   0.207   -3.2072   0.7110  -1.0988
 1EX  H21  H  HCH2  0   0.207   -3.4219  -1.0244  -1.1634
 1EX  H22  H  HCH2  0   0.208   -4.6593  -0.9466   1.0182
 1EX  H23  H  HCH2  0   0.209   -4.4597   0.7913   1.0633
 1EX  H24  H  HCH2  0   0.212   -5.7397   0.9864  -1.0856
 1EX  H25  H  HCH2  0   0.211   -5.9409  -0.7516  -1.1183
 1EX  H26  H  HCH2  0   0.217   -7.1821  -0.6459   1.0607
 1EX  H27  H  HCH2  0   0.217   -6.9950   1.1012   1.0733
 1EX  H28  H  HCH2  0   0.186   -8.2391   1.2457  -1.0862
 1EX  H29  H  HCH2  0   0.187   -8.4343  -0.5047  -1.0848
 1EX  H30  H  HOH1  0   0.451  -10.2496   0.5621  -0.1277

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
 1EX  CAG  CAE  double  1.340  0.020  1.340
 1EX  CAG  CAJ  single  1.495  0.020  1.495
 1EX  CAE  CAD  single  1.455  0.020  1.455
 1EX  CAL  CAN  single  1.523  0.020  1.523
 1EX  CAL  CAJ  single  1.529  0.020  1.529
 1EX  CAN  CAP  single  1.523  0.020  1.523
 1EX  CAD  CAF  double  1.340  0.020  1.340
 1EX  CAP  CAQ  single  1.524  0.020  1.524
 1EX  CAK  CAM  single  1.523  0.020  1.523
 1EX  CAK  CAI  single  1.524  0.020  1.524
 1EX  CAQ  CAO  single  1.523  0.020  1.523
 1EX  CAM  CAO  single  1.523  0.020  1.523
 1EX  CAF  CAH  single  1.495  0.020  1.495
 1EX  CAH  CAA  single  1.528  0.020  1.528
 1EX  CAI  CAC  single  1.516  0.020  1.516
 1EX  CAC  OAB  single  1.413  0.020  1.413
 1EX  CAA  H1   single  0.970  0.020  1.090
 1EX  CAA  H2   single  0.970  0.020  1.090
 1EX  CAA  H3   single  0.970  0.020  1.090
 1EX  CAH  H4   single  0.970  0.020  1.090
 1EX  CAH  H5   single  0.970  0.020  1.090
 1EX  CAF  H6   single  0.930  0.020  1.080
 1EX  CAD  H7   single  0.930  0.020  1.080
 1EX  CAE  H8   single  0.930  0.020  1.080
 1EX  CAG  H9   single  0.930  0.020  1.080
 1EX  CAJ  H10  single  0.970  0.020  1.090
 1EX  CAJ  H11  single  0.970  0.020  1.090
 1EX  CAL  H12  single  0.970  0.020  1.090
 1EX  CAL  H13  single  0.970  0.020  1.090
 1EX  CAN  H14  single  0.970  0.020  1.090
 1EX  CAN  H15  single  0.970  0.020  1.090
 1EX  CAP  H16  single  0.970  0.020  1.090
 1EX  CAP  H17  single  0.970  0.020  1.090
 1EX  CAQ  H18  single  0.970  0.020  1.090
 1EX  CAQ  H19  single  0.970  0.020  1.090
 1EX  CAO  H20  single  0.970  0.020  1.090
 1EX  CAO  H21  single  0.970  0.020  1.090
 1EX  CAM  H22  single  0.970  0.020  1.090
 1EX  CAM  H23  single  0.970  0.020  1.090
 1EX  CAK  H24  single  0.970  0.020  1.090
 1EX  CAK  H25  single  0.970  0.020  1.090
 1EX  CAI  H26  single  0.970  0.020  1.090
 1EX  CAI  H27  single  0.970  0.020  1.090
 1EX  CAC  H28  single  0.970  0.020  1.090
 1EX  CAC  H29  single  0.970  0.020  1.090
 1EX  OAB  H30  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
 1EX  H3   CAA  H2   107.90  3.000
 1EX  H3   CAA  H1   107.71  3.000
 1EX  H2   CAA  H1   107.66  3.000
 1EX  H3   CAA  CAH  111.23  3.000
 1EX  H2   CAA  CAH  111.01  3.000
 1EX  H1   CAA  CAH  111.17  3.000
 1EX  H5   CAH  H4   106.13  3.000
 1EX  H5   CAH  CAF  108.56  3.000
 1EX  H4   CAH  CAF  111.57  3.000
 1EX  H5   CAH  CAA  108.69  3.000
 1EX  H4   CAH  CAA  109.82  3.000
 1EX  CAF  CAH  CAA  111.86  3.000
 1EX  H6   CAF  CAD  117.09  3.000
 1EX  H6   CAF  CAH  114.71  3.000
 1EX  CAD  CAF  CAH  128.20  3.000
 1EX  H7   CAD  CAE  116.95  3.000
 1EX  H7   CAD  CAF  116.85  3.000
 1EX  CAE  CAD  CAF  126.20  3.000
 1EX  H8   CAE  CAG  116.99  3.000
 1EX  H8   CAE  CAD  116.98  3.000
 1EX  CAG  CAE  CAD  126.03  3.000
 1EX  H9   CAG  CAJ  114.82  3.000
 1EX  H9   CAG  CAE  117.17  3.000
 1EX  CAJ  CAG  CAE  128.01  3.000
 1EX  H11  CAJ  H10  106.05  3.000
 1EX  H11  CAJ  CAL  109.48  3.000
 1EX  H10  CAJ  CAL  108.30  3.000
 1EX  H11  CAJ  CAG  111.59  3.000
 1EX  H10  CAJ  CAG  108.66  3.000
 1EX  CAL  CAJ  CAG  112.50  3.000
 1EX  H13  CAL  H12  106.21  3.000
 1EX  H13  CAL  CAN  109.49  3.000
 1EX  H12  CAL  CAN  109.69  3.000
 1EX  H13  CAL  CAJ  109.33  3.000
 1EX  H12  CAL  CAJ  109.47  3.000
 1EX  CAN  CAL  CAJ  112.45  3.000
 1EX  H15  CAN  H14  105.92  3.000
 1EX  H15  CAN  CAP  109.43  3.000
 1EX  H14  CAN  CAP  109.24  3.000
 1EX  H15  CAN  CAL  109.28  3.000
 1EX  H14  CAN  CAL  109.23  3.000
 1EX  CAP  CAN  CAL  113.46  3.000
 1EX  H17  CAP  H16  105.99  3.000
 1EX  H17  CAP  CAQ  109.31  3.000
 1EX  H16  CAP  CAQ  109.42  3.000
 1EX  H17  CAP  CAN  109.34  3.000
 1EX  H16  CAP  CAN  109.54  3.000
 1EX  CAQ  CAP  CAN  113.00  3.000
 1EX  H19  CAQ  H18  105.91  3.000
 1EX  H19  CAQ  CAO  109.41  3.000
 1EX  H18  CAQ  CAO  109.25  3.000
 1EX  H19  CAQ  CAP  109.28  3.000
 1EX  H18  CAQ  CAP  109.29  3.000
 1EX  CAO  CAQ  CAP  113.43  3.000
 1EX  H21  CAO  H20  105.95  3.000
 1EX  H21  CAO  CAM  109.28  3.000
 1EX  H20  CAO  CAM  109.38  3.000
 1EX  H21  CAO  CAQ  109.34  3.000
 1EX  H20  CAO  CAQ  109.48  3.000
 1EX  CAM  CAO  CAQ  113.16  3.000
 1EX  H23  CAM  H22  105.97  3.000
 1EX  H23  CAM  CAK  109.47  3.000
 1EX  H22  CAM  CAK  109.28  3.000
 1EX  H23  CAM  CAO  109.35  3.000
 1EX  H22  CAM  CAO  109.35  3.000
 1EX  CAK  CAM  CAO  113.17  3.000
 1EX  H25  CAK  H24  105.99  3.000
 1EX  H25  CAK  CAI  109.47  3.000
 1EX  H24  CAK  CAI  109.53  3.000
 1EX  H25  CAK  CAM  109.23  3.000
 1EX  H24  CAK  CAM  109.33  3.000
 1EX  CAI  CAK  CAM  113.05  3.000
 1EX  H27  CAI  H26  106.71  3.000
 1EX  H27  CAI  CAC  109.48  3.000
 1EX  H26  CAI  CAC  109.41  3.000
 1EX  H27  CAI  CAK  109.52  3.000
 1EX  H26  CAI  CAK  109.52  3.000
 1EX  CAC  CAI  CAK  112.05  3.000
 1EX  H29  CAC  H28  106.56  3.000
 1EX  H29  CAC  OAB  111.32  3.000
 1EX  H28  CAC  OAB  111.32  3.000
 1EX  H29  CAC  CAI  109.15  3.000
 1EX  H28  CAC  CAI  109.16  3.000
 1EX  OAB  CAC  CAI  109.26  3.000
 1EX  H30  OAB  CAC  108.17  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
 1EX  Var_01  CAE  CAD  CAF  CAH     0.28   0.0  2
 1EX  Var_02  CAJ  CAG  CAE  CAD     0.15   0.0  2
 1EX  Var_03  CAD  CAF  CAH  CAA   123.69  30.0  1
 1EX  Var_04  CAG  CAE  CAD  CAF   176.57  30.0  1
 1EX  Var_05  CAL  CAJ  CAG  CAE   126.08  30.0  3
 1EX  Var_06  CAN  CAL  CAJ  CAG   177.82  30.0  1
 1EX  Var_07  CAP  CAN  CAL  CAJ  -177.85  30.0  3
 1EX  Var_08  CAQ  CAP  CAN  CAL  -179.78  30.0  3
 1EX  Var_09  CAO  CAQ  CAP  CAN  -178.69  30.0  3
 1EX  Var_10  CAM  CAO  CAQ  CAP   179.83  30.0  3
 1EX  Var_11  CAK  CAM  CAO  CAQ  -178.95  30.0  1
 1EX  Var_12  CAI  CAK  CAM  CAO  -179.74  30.0  1
 1EX  Var_13  CAC  CAI  CAK  CAM  -179.05  30.0  3
 1EX  Var_14  OAB  CAC  CAI  CAK  -179.50  30.0  3
 1EX  Var_15  H1   CAA  CAH  CAF    56.70  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
 1EX  plan-1  CAD  0.020
 1EX  plan-1  CAE  0.020
 1EX  plan-1  CAG  0.020
 1EX  plan-1  CAJ  0.020
 1EX  plan-1  H8   0.020
 1EX  plan-1  H9   0.020
 1EX  plan-2  CAH  0.020
 1EX  plan-2  CAF  0.020
 1EX  plan-2  CAD  0.020
 1EX  plan-2  CAE  0.020
 1EX  plan-2  H6   0.020
 1EX  plan-2  H7   0.020

