# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 13:00:19 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: 4-[(2~{S},3~{S})-3-[(1~{E},3~{E},5~{Z},8~{Z})-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC/C=C\C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=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
 DJ3  DJ3  '4-[(2~{S},3~{S})-3-[(1~{E},3~{E},5~{Z},8~{Z})-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic acid'  ligand  53  23  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DJ3
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
 DJ3  OAB  O  O     0  -0.445  -10.2557  -0.6933  -0.3149
 DJ3  CAU  C  C     0   0.551   -9.8491   0.3144   0.2080
 DJ3  OAC  O  OH1   0  -0.598  -10.6538   1.2910   0.6180
 DJ3  CAR  C  CH2   0  -0.582   -8.4052   0.6302   0.4805
 DJ3  CAQ  C  CH2   0  -0.427   -7.4437  -0.4523   0.0199
 DJ3  CAS  C  CH2   0  -0.464   -5.9977  -0.0646   0.3113
 DJ3  CAW  C  CH1   0  -0.003   -5.0185  -1.0989  -0.1626
 DJ3  OAT  O  O2    0  -0.495   -4.8267  -2.2428   0.6528
 DJ3  CAV  C  CH1   0  -0.058   -3.7430  -1.3232   0.5245
 DJ3  CAK  C  C1    0  -0.243   -2.5514  -1.7900  -0.1978
 DJ3  CAG  C  C1    0  -0.245   -1.3173  -1.3489   0.0784
 DJ3  CAE  C  C1    0  -0.247   -0.1374  -1.7392  -0.6579
 DJ3  CAD  C  C1    0  -0.265    1.0892  -1.2409  -0.4181
 DJ3  CAF  C  C1    0  -0.253    2.2590  -1.6225  -1.1787
 DJ3  CAH  C  C1    0  -0.200    3.4978  -1.1289  -1.0423
 DJ3  CAM  C  CH2   0  -0.583    3.9700  -0.0916  -0.0687
 DJ3  CAI  C  C1    0  -0.215    4.9625  -0.6938   0.8870
 DJ3  CAJ  C  C1    0  -0.203    6.2847  -0.5319   0.8759
 DJ3  CAN  C  CH2   0  -0.489    7.0963   0.3137  -0.0545
 DJ3  CAP  C  CH2   0  -0.414    7.9187   1.3646   0.6917
 DJ3  CAO  C  CH2   0  -0.408    8.7738   2.2182  -0.2373
 DJ3  CAL  C  CH2   0  -0.420    9.6249   3.2415   0.5043
 DJ3  CAA  C  CH3   0  -0.662   10.4616   4.1047  -0.4307
 DJ3  H1   H  HOH1  0   0.478  -11.5759   1.0591   0.4324
 DJ3  HAY  H  HCH2  0   0.278   -8.1670   1.5853   0.0011
 DJ3  HAX  H  HCH2  0   0.279   -8.2947   0.8092   1.5549
 DJ3  HAV  H  HCH2  0   0.237   -7.6794  -1.3949   0.5190
 DJ3  HAW  H  HCH2  0   0.235   -7.5647  -0.6260  -1.0523
 DJ3  HAZ  H  HCH2  0   0.238   -5.7586   0.8770  -0.1923
 DJ3  HA0  H  HCH2  0   0.239   -5.8618   0.1120   1.3826
 DJ3  HA2  H  HCH1  0   0.249   -5.0583  -1.3153  -1.2312
 DJ3  HA1  H  HCH1  0   0.256   -3.5460  -0.7259   1.4150
 DJ3  HAK  H  H     0   0.257   -2.7086  -2.4915  -1.0132
 DJ3  HAG  H  H     0   0.251   -1.1767  -0.6437   0.8941
 DJ3  HAE  H  H     0   0.249   -0.2690  -2.4678  -1.4540
 DJ3  HAD  H  H     0   0.252    1.2047  -0.5085   0.3749
 DJ3  HAF  H  H     0   0.245    2.1017  -2.3806  -1.9403
 DJ3  HAH  H  H     0   0.248    4.2696  -1.5250  -1.6947
 DJ3  HAN  H  HCH2  0   0.258    4.4235   0.7325  -0.6253
 DJ3  HAO  H  HCH2  0   0.257    3.1363   0.3351   0.4919
 DJ3  HAI  H  H     0   0.238    4.5344  -1.3540   1.6356
 DJ3  HAJ  H  H     0   0.232    6.8584  -1.0585   1.6346
 DJ3  HAP  H  HCH2  0   0.232    7.7809  -0.3333  -0.6147
 DJ3  HAQ  H  HCH2  0   0.230    6.4633   0.8024  -0.7990
 DJ3  HAT  H  HCH2  0   0.217    7.2455   2.0098   1.2647
 DJ3  HAU  H  HCH2  0   0.213    8.5631   0.8665   1.4243
 DJ3  HAS  H  HCH2  0   0.209    9.4250   1.5676  -0.8314
 DJ3  HAR  H  HCH2  0   0.208    8.1246   2.7344  -0.9536
 DJ3  HAM  H  HCH2  0   0.211    8.9764   3.8814   1.1104
 DJ3  HAL  H  HCH2  0   0.211   10.2819   2.7213   1.2086
 DJ3  HAC  H  HCH3  0   0.216    9.8278   4.6731  -1.1137
 DJ3  HAB  H  HCH3  0   0.226   11.0739   4.8182   0.1222
 DJ3  HAA  H  HCH3  0   0.216   11.1328   3.4934  -1.0369

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
 DJ3  OAB  CAU  double  1.206  0.020  1.206
 DJ3  CAU  OAC  single  1.330  0.020  1.330
 DJ3  CAU  CAR  single  1.503  0.020  1.503
 DJ3  CAR  CAQ  single  1.519  0.020  1.519
 DJ3  CAQ  CAS  single  1.525  0.020  1.525
 DJ3  CAS  CAW  single  1.501  0.020  1.501
 DJ3  CAF  CAH  double  1.340  0.020  1.340
 DJ3  CAF  CAD  single  1.447  0.020  1.447
 DJ3  CAE  CAD  double  1.346  0.020  1.346
 DJ3  CAE  CAG  single  1.445  0.020  1.445
 DJ3  CAK  CAG  double  1.339  0.020  1.339
 DJ3  CAK  CAV  single  1.470  0.020  1.470
 DJ3  CAW  CAV  single  1.466  0.020  1.466
 DJ3  CAW  OAT  single  1.418  0.020  1.418
 DJ3  CAH  CAM  single  1.499  0.020  1.499
 DJ3  CAV  OAT  single  1.427  0.020  1.427
 DJ3  CAM  CAI  single  1.504  0.020  1.504
 DJ3  CAI  CAJ  double  1.332  0.020  1.332
 DJ3  CAN  CAJ  single  1.496  0.020  1.496
 DJ3  CAN  CAP  single  1.529  0.020  1.529
 DJ3  CAO  CAP  single  1.524  0.020  1.524
 DJ3  CAO  CAL  single  1.524  0.020  1.524
 DJ3  CAL  CAA  single  1.523  0.020  1.523
 DJ3  OAC  H1   single  0.850  0.020  0.980
 DJ3  CAR  HAY  single  0.970  0.020  1.090
 DJ3  CAR  HAX  single  0.970  0.020  1.090
 DJ3  CAQ  HAV  single  0.970  0.020  1.090
 DJ3  CAQ  HAW  single  0.970  0.020  1.090
 DJ3  CAS  HAZ  single  0.970  0.020  1.090
 DJ3  CAS  HA0  single  0.970  0.020  1.090
 DJ3  CAW  HA2  single  0.970  0.020  1.090
 DJ3  CAV  HA1  single  0.970  0.020  1.090
 DJ3  CAK  HAK  single  0.930  0.020  1.080
 DJ3  CAG  HAG  single  0.930  0.020  1.080
 DJ3  CAE  HAE  single  0.930  0.020  1.080
 DJ3  CAD  HAD  single  0.930  0.020  1.080
 DJ3  CAF  HAF  single  0.930  0.020  1.080
 DJ3  CAH  HAH  single  0.930  0.020  1.080
 DJ3  CAM  HAN  single  0.970  0.020  1.090
 DJ3  CAM  HAO  single  0.970  0.020  1.090
 DJ3  CAI  HAI  single  0.930  0.020  1.080
 DJ3  CAJ  HAJ  single  0.930  0.020  1.080
 DJ3  CAN  HAP  single  0.970  0.020  1.090
 DJ3  CAN  HAQ  single  0.970  0.020  1.090
 DJ3  CAP  HAT  single  0.970  0.020  1.090
 DJ3  CAP  HAU  single  0.970  0.020  1.090
 DJ3  CAO  HAS  single  0.970  0.020  1.090
 DJ3  CAO  HAR  single  0.970  0.020  1.090
 DJ3  CAL  HAM  single  0.970  0.020  1.090
 DJ3  CAL  HAL  single  0.970  0.020  1.090
 DJ3  CAA  HAC  single  0.970  0.020  1.090
 DJ3  CAA  HAB  single  0.970  0.020  1.090
 DJ3  CAA  HAA  single  0.970  0.020  1.090

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
 DJ3  CAR  CAU  OAC  111.78  3.000
 DJ3  CAR  CAU  OAB  125.32  3.000
 DJ3  OAC  CAU  OAB  122.90  3.000
 DJ3  H1   OAC  CAU  109.93  3.000
 DJ3  HAX  CAR  HAY  105.37  3.000
 DJ3  HAX  CAR  CAQ  110.50  3.000
 DJ3  HAY  CAR  CAQ  110.56  3.000
 DJ3  HAX  CAR  CAU  108.01  3.000
 DJ3  HAY  CAR  CAU  108.24  3.000
 DJ3  CAQ  CAR  CAU  113.79  3.000
 DJ3  HAW  CAQ  HAV  106.69  3.000
 DJ3  HAW  CAQ  CAS  109.44  3.000
 DJ3  HAV  CAQ  CAS  109.68  3.000
 DJ3  HAW  CAQ  CAR  109.91  3.000
 DJ3  HAV  CAQ  CAR  109.86  3.000
 DJ3  CAS  CAQ  CAR  111.16  3.000
 DJ3  HA0  CAS  HAZ  106.53  3.000
 DJ3  HA0  CAS  CAW  109.83  3.000
 DJ3  HAZ  CAS  CAW  107.76  3.000
 DJ3  HA0  CAS  CAQ  110.23  3.000
 DJ3  HAZ  CAS  CAQ  109.76  3.000
 DJ3  CAW  CAS  CAQ  112.52  3.000
 DJ3  HA2  CAW  CAV  117.41  3.000
 DJ3  HA2  CAW  OAT  114.09  3.000
 DJ3  CAV  CAW  OAT   59.29  3.000
 DJ3  HA2  CAW  CAS  114.97  3.000
 DJ3  OAT  CAW  CAS  117.56  3.000
 DJ3  CAV  CAW  CAS  121.67  3.000
 DJ3  CAV  OAT  CAW   62.04  3.000
 DJ3  HA1  CAV  CAK  115.41  3.000
 DJ3  HA1  CAV  OAT  114.64  3.000
 DJ3  CAK  CAV  OAT  117.08  3.000
 DJ3  HA1  CAV  CAW  117.14  3.000
 DJ3  OAT  CAV  CAW   58.67  3.000
 DJ3  CAK  CAV  CAW  121.58  3.000
 DJ3  HAK  CAK  CAG  120.03  3.000
 DJ3  HAK  CAK  CAV  117.16  3.000
 DJ3  CAG  CAK  CAV  122.76  3.000
 DJ3  HAG  CAG  CAE  116.87  3.000
 DJ3  HAG  CAG  CAK  119.17  3.000
 DJ3  CAE  CAG  CAK  123.95  3.000
 DJ3  HAE  CAE  CAD  119.28  3.000
 DJ3  HAE  CAE  CAG  117.10  3.000
 DJ3  CAD  CAE  CAG  123.62  3.000
 DJ3  HAD  CAD  CAF  118.42  3.000
 DJ3  HAD  CAD  CAE  118.49  3.000
 DJ3  CAF  CAD  CAE  123.08  3.000
 DJ3  HAF  CAF  CAH  117.53  3.000
 DJ3  HAF  CAF  CAD  115.83  3.000
 DJ3  CAH  CAF  CAD  126.63  3.000
 DJ3  HAH  CAH  CAM  114.77  3.000
 DJ3  HAH  CAH  CAF  117.49  3.000
 DJ3  CAM  CAH  CAF  127.74  3.000
 DJ3  HAO  CAM  HAN  106.48  3.000
 DJ3  HAO  CAM  CAI  109.53  3.000
 DJ3  HAN  CAM  CAI  110.60  3.000
 DJ3  HAO  CAM  CAH  111.32  3.000
 DJ3  HAN  CAM  CAH  108.77  3.000
 DJ3  CAI  CAM  CAH  110.10  3.000
 DJ3  HAI  CAI  CAJ  118.09  3.000
 DJ3  HAI  CAI  CAM  114.92  3.000
 DJ3  CAJ  CAI  CAM  126.95  3.000
 DJ3  HAJ  CAJ  CAN  114.92  3.000
 DJ3  HAJ  CAJ  CAI  117.32  3.000
 DJ3  CAN  CAJ  CAI  127.75  3.000
 DJ3  HAQ  CAN  HAP  106.12  3.000
 DJ3  HAQ  CAN  CAP  109.68  3.000
 DJ3  HAP  CAN  CAP  108.62  3.000
 DJ3  HAQ  CAN  CAJ  111.23  3.000
 DJ3  HAP  CAN  CAJ  108.85  3.000
 DJ3  CAP  CAN  CAJ  112.12  3.000
 DJ3  HAU  CAP  HAT  106.25  3.000
 DJ3  HAU  CAP  CAO  109.40  3.000
 DJ3  HAT  CAP  CAO  109.51  3.000
 DJ3  HAU  CAP  CAN  109.29  3.000
 DJ3  HAT  CAP  CAN  109.27  3.000
 DJ3  CAO  CAP  CAN  112.91  3.000
 DJ3  HAR  CAO  HAS  106.10  3.000
 DJ3  HAR  CAO  CAL  109.43  3.000
 DJ3  HAS  CAO  CAL  109.31  3.000
 DJ3  HAR  CAO  CAP  109.26  3.000
 DJ3  HAS  CAO  CAP  109.35  3.000
 DJ3  CAL  CAO  CAP  113.13  3.000
 DJ3  HAL  CAL  HAM  106.09  3.000
 DJ3  HAL  CAL  CAA  109.55  3.000
 DJ3  HAM  CAL  CAA  109.52  3.000
 DJ3  HAL  CAL  CAO  109.22  3.000
 DJ3  HAM  CAL  CAO  109.35  3.000
 DJ3  CAA  CAL  CAO  112.88  3.000
 DJ3  HAA  CAA  HAB  107.62  3.000
 DJ3  HAA  CAA  HAC  107.52  3.000
 DJ3  HAB  CAA  HAC  107.61  3.000
 DJ3  HAA  CAA  CAL  111.18  3.000
 DJ3  HAB  CAA  CAL  111.59  3.000
 DJ3  HAC  CAA  CAL  111.12  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
 DJ3  CONST_01  H1   OAC  CAU  OAB     0.00   0.0  0
 DJ3  Var_01    OAT  CAV  CAW  CAS   105.42  30.0  1
 DJ3  Var_02    CAK  CAV  OAT  CAW  -112.17  30.0  1
 DJ3  Var_03    CAV  CAW  CAS  CAQ  -149.08  30.0  3
 DJ3  Var_04    CAG  CAK  CAV  CAW   142.00  30.0  1
 DJ3  Var_05    CAE  CAG  CAK  CAV  -176.79   0.0  2
 DJ3  Var_06    CAW  CAS  CAQ  CAR  -178.59  30.0  3
 DJ3  Var_07    CAF  CAD  CAE  CAG  -178.86   0.0  2
 DJ3  Var_08    CAM  CAH  CAF  CAD     1.00   0.0  2
 DJ3  Var_09    CAN  CAJ  CAI  CAM     2.03   0.0  2
 DJ3  Var_10    CAQ  CAR  CAU  OAB     0.53  30.0  3
 DJ3  Var_11    CAS  CAQ  CAR  CAU   179.39  30.0  3
 DJ3  Var_12    CAD  CAE  CAG  CAK   176.53  30.0  1
 DJ3  Var_13    CAH  CAF  CAD  CAE   176.76  30.0  1
 DJ3  Var_14    CAI  CAM  CAH  CAF   115.26  30.0  3
 DJ3  Var_15    CAJ  CAI  CAM  CAH   104.26  30.0  3
 DJ3  Var_16    CAP  CAN  CAJ  CAI   121.51  30.0  2
 DJ3  Var_17    CAO  CAP  CAN  CAJ   178.86  30.0  3
 DJ3  Var_18    CAL  CAO  CAP  CAN  -178.40  30.0  1
 DJ3  Var_19    CAA  CAL  CAO  CAP  -179.17  30.0  3
 DJ3  Var_20    HAC  CAA  CAL  CAO    60.80  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 DJ3  chir_01  CAW  CAS  CAV  OAT  both
 DJ3  chir_02  CAV  OAT  CAW  CAK  both

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
 DJ3  plan-1  OAB  0.020
 DJ3  plan-1  CAU  0.020
 DJ3  plan-1  OAC  0.020
 DJ3  plan-1  CAR  0.020
 DJ3  plan-1  H1   0.020
 DJ3  plan-2  CAD  0.020
 DJ3  plan-2  CAF  0.020
 DJ3  plan-2  CAH  0.020
 DJ3  plan-2  CAM  0.020
 DJ3  plan-2  HAF  0.020
 DJ3  plan-2  HAH  0.020
 DJ3  plan-3  CAG  0.020
 DJ3  plan-3  CAE  0.020
 DJ3  plan-3  CAD  0.020
 DJ3  plan-3  CAF  0.020
 DJ3  plan-3  HAE  0.020
 DJ3  plan-3  HAD  0.020
 DJ3  plan-4  CAV  0.020
 DJ3  plan-4  CAK  0.020
 DJ3  plan-4  CAG  0.020
 DJ3  plan-4  CAE  0.020
 DJ3  plan-4  HAK  0.020
 DJ3  plan-4  HAG  0.020
 DJ3  plan-5  CAM  0.020
 DJ3  plan-5  CAI  0.020
 DJ3  plan-5  CAJ  0.020
 DJ3  plan-5  CAN  0.020
 DJ3  plan-5  HAI  0.020
 DJ3  plan-5  HAJ  0.020

