# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 04:51:21 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: (9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC\C=C/C[C@H](O)/C=C/C=C\CCCCCCCC(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
 T24  T24  '(9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid'  ligand  51  21  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T24
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
 T24  CAR   C  CH3   0  -0.657    8.7070   1.9474   1.7989
 T24  CAQ   C  CH2   0  -0.490    7.3778   2.1160   1.0636
 T24  CAP   C  C1    0  -0.215    7.5251   1.8894  -0.4087
 T24  CAO   C  C1    0  -0.200    7.0091   0.9050  -1.1422
 T24  CAN   C  CH2   0  -0.544    6.1312  -0.2126  -0.6787
 T24  CAM   C  CH1   0   0.005    4.7511  -0.1872  -1.3561
 T24  OAS   O  OH1   0  -0.655    4.0772   1.0250  -1.1318
 T24  CAL   C  C1    0  -0.260    3.9612  -1.3961  -0.9501
 T24  CAK   C  C1    0  -0.262    2.7482  -1.3868  -0.3910
 T24  CAJ   C  C1    0  -0.250    2.0574  -2.6029   0.0063
 T24  CAI   C  C1    0  -0.217    0.8536  -2.6863   0.5860
 T24  CAH   C  CH2   0  -0.487   -0.0739  -1.5711   0.9448
 T24  CAG   C  CH2   0  -0.416   -1.4447  -1.7347   0.2852
 T24  CAF   C  CH2   0  -0.412   -2.4427  -0.6690   0.7193
 T24  CAE   C  CH2   0  -0.412   -3.8197  -0.8504   0.0934
 T24  CAD   C  CH2   0  -0.414   -4.8235   0.2033   0.5437
 T24  CAC   C  CH2   0  -0.417   -6.2059   0.0061  -0.0658
 T24  CAB   C  CH2   0  -0.579   -7.1868   1.0660   0.4079
 T24  CAA   C  C     0   0.549   -8.5747   0.9060  -0.1460
 T24  OAU   O  OH1   0  -0.599   -9.4037   1.8374   0.3193
 T24  OAT   O  O     0  -0.446   -8.9231   0.0493  -0.9203
 T24  HAR1  H  HCH3  0   0.221    9.4710   2.6121   1.3922
 T24  HAR2  H  HCH3  0   0.229    8.6007   2.1747   2.8602
 T24  HAR3  H  HCH3  0   0.222    9.0761   0.9252   1.7088
 T24  HAQ1  H  HCH2  0   0.229    6.6333   1.4475   1.4986
 T24  HAQ2  H  HCH2  0   0.232    7.0095   3.1330   1.2293
 T24  HAP   H  H     0   0.229    8.1540   2.6144  -0.9197
 T24  HAO   H  H     0   0.233    7.2382   0.8963  -2.2049
 T24  HAN1  H  HCH2  0   0.249    6.6046  -1.1691  -0.9216
 T24  HAN2  H  HCH2  0   0.247    5.9970  -0.2036   0.4065
 T24  HAM   H  HCH1  0   0.243    4.9135  -0.2382  -2.4403
 T24  HOAS  H  HOH1  0   0.444    4.0518   1.1914  -0.1831
 T24  HAL   H  H     0   0.248    4.4546  -2.3489  -1.1293
 T24  HAK   H  H     0   0.239    2.2494  -0.4389  -0.2192
 T24  HAJ   H  H     0   0.236    2.5870  -3.5311  -0.1890
 T24  HAI   H  H     0   0.236    0.4856  -3.6812   0.8208
 T24  HAH1  H  HCH2  0   0.233   -0.2126  -1.5637   2.0321
 T24  HAH2  H  HCH2  0   0.232    0.3462  -0.5974   0.6836
 T24  HAG1  H  HCH2  0   0.218   -1.3273  -1.7113  -0.8027
 T24  HAG2  H  HCH2  0   0.215   -1.8432  -2.7254   0.5284
 T24  HAF1  H  HCH2  0   0.210   -2.5374  -0.6861   1.8106
 T24  HAF2  H  HCH2  0   0.211   -2.0533   0.3225   0.4635
 T24  HAE1  H  HCH2  0   0.210   -3.7302  -0.8261  -0.9981
 T24  HAE2  H  HCH2  0   0.209   -4.2023  -1.8457   0.3449
 T24  HAD1  H  HCH2  0   0.212   -4.9022   0.1848   1.6359
 T24  HAD2  H  HCH2  0   0.212   -4.4478   1.1988   0.2834
 T24  HAC1  H  HCH2  0   0.224   -6.1297   0.0314  -1.1559
 T24  HAC2  H  HCH2  0   0.224   -6.5798  -0.9875   0.1963
 T24  HAB1  H  HCH2  0   0.274   -7.2546   1.0662   1.5006
 T24  HAB2  H  HCH2  0   0.275   -6.8308   2.0664   0.1403
 T24  HOAU  H  HOH1  0   0.478  -10.2879   1.7081  -0.0543

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
 T24  CAB  CAC   single  1.520  0.020  1.520
 T24  CAB  CAA   single  1.503  0.020  1.503
 T24  CAC  CAD   single  1.524  0.020  1.524
 T24  CAA  OAT   double  1.206  0.020  1.206
 T24  CAA  OAU   single  1.331  0.020  1.331
 T24  CAE  CAD   single  1.523  0.020  1.523
 T24  CAE  CAF   single  1.523  0.020  1.523
 T24  CAF  CAG   single  1.523  0.020  1.523
 T24  CAG  CAH   single  1.530  0.020  1.530
 T24  CAR  CAQ   single  1.528  0.020  1.528
 T24  CAQ  CAP   single  1.497  0.020  1.497
 T24  CAH  CAI   single  1.494  0.020  1.494
 T24  CAP  CAO   double  1.332  0.020  1.332
 T24  CAI  CAJ   double  1.339  0.020  1.339
 T24  CAO  CAN   single  1.495  0.020  1.495
 T24  CAJ  CAK   single  1.454  0.020  1.454
 T24  CAK  CAL   double  1.336  0.020  1.336
 T24  CAN  CAM   single  1.538  0.020  1.538
 T24  CAL  CAM   single  1.500  0.020  1.500
 T24  CAM  OAS   single  1.405  0.020  1.405
 T24  CAR  HAR1  single  0.970  0.020  1.090
 T24  CAR  HAR2  single  0.970  0.020  1.090
 T24  CAR  HAR3  single  0.970  0.020  1.090
 T24  CAQ  HAQ1  single  0.970  0.020  1.090
 T24  CAQ  HAQ2  single  0.970  0.020  1.090
 T24  CAP  HAP   single  0.930  0.020  1.080
 T24  CAO  HAO   single  0.930  0.020  1.080
 T24  CAN  HAN1  single  0.970  0.020  1.090
 T24  CAN  HAN2  single  0.970  0.020  1.090
 T24  CAM  HAM   single  0.970  0.020  1.090
 T24  OAS  HOAS  single  0.850  0.020  0.980
 T24  CAL  HAL   single  0.930  0.020  1.080
 T24  CAK  HAK   single  0.930  0.020  1.080
 T24  CAJ  HAJ   single  0.930  0.020  1.080
 T24  CAI  HAI   single  0.930  0.020  1.080
 T24  CAH  HAH1  single  0.970  0.020  1.090
 T24  CAH  HAH2  single  0.970  0.020  1.090
 T24  CAG  HAG1  single  0.970  0.020  1.090
 T24  CAG  HAG2  single  0.970  0.020  1.090
 T24  CAF  HAF1  single  0.970  0.020  1.090
 T24  CAF  HAF2  single  0.970  0.020  1.090
 T24  CAE  HAE1  single  0.970  0.020  1.090
 T24  CAE  HAE2  single  0.970  0.020  1.090
 T24  CAD  HAD1  single  0.970  0.020  1.090
 T24  CAD  HAD2  single  0.970  0.020  1.090
 T24  CAC  HAC1  single  0.970  0.020  1.090
 T24  CAC  HAC2  single  0.970  0.020  1.090
 T24  CAB  HAB1  single  0.970  0.020  1.090
 T24  CAB  HAB2  single  0.970  0.020  1.090
 T24  OAU  HOAU  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
 T24  HAR3  CAR  HAR2  107.99  3.000
 T24  HAR3  CAR  HAR1  107.65  3.000
 T24  HAR2  CAR  HAR1  107.70  3.000
 T24  HAR3  CAR  CAQ   110.97  3.000
 T24  HAR2  CAR  CAQ   111.12  3.000
 T24  HAR1  CAR  CAQ   111.25  3.000
 T24  HAQ2  CAQ  HAQ1  106.22  3.000
 T24  HAQ2  CAQ  CAP   108.83  3.000
 T24  HAQ1  CAQ  CAP   111.50  3.000
 T24  HAQ2  CAQ  CAR   108.81  3.000
 T24  HAQ1  CAQ  CAR   109.52  3.000
 T24  CAP   CAQ  CAR   111.77  3.000
 T24  HAP   CAP  CAO   117.27  3.000
 T24  HAP   CAP  CAQ   114.72  3.000
 T24  CAO   CAP  CAQ   127.99  3.000
 T24  HAO   CAO  CAN   114.89  3.000
 T24  HAO   CAO  CAP   117.56  3.000
 T24  CAN   CAO  CAP   127.55  3.000
 T24  HAN2  CAN  HAN1  106.29  3.000
 T24  HAN2  CAN  CAM   109.08  3.000
 T24  HAN1  CAN  CAM   107.75  3.000
 T24  HAN2  CAN  CAO   111.94  3.000
 T24  HAN1  CAN  CAO   109.30  3.000
 T24  CAM   CAN  CAO   112.22  3.000
 T24  HAM   CAM  CAL   107.92  3.000
 T24  HAM   CAM  OAS   105.59  3.000
 T24  CAL   CAM  OAS   113.55  3.000
 T24  HAM   CAM  CAN   107.56  3.000
 T24  OAS   CAM  CAN   111.99  3.000
 T24  CAL   CAM  CAN   109.88  3.000
 T24  HOAS  OAS  CAM   108.59  3.000
 T24  HAL   CAL  CAK   119.14  3.000
 T24  HAL   CAL  CAM   114.99  3.000
 T24  CAK   CAL  CAM   125.86  3.000
 T24  HAK   CAK  CAJ   117.98  3.000
 T24  HAK   CAK  CAL   119.34  3.000
 T24  CAJ   CAK  CAL   122.69  3.000
 T24  HAJ   CAJ  CAI   117.58  3.000
 T24  HAJ   CAJ  CAK   115.71  3.000
 T24  CAI   CAJ  CAK   126.70  3.000
 T24  HAI   CAI  CAH   114.92  3.000
 T24  HAI   CAI  CAJ   117.08  3.000
 T24  CAH   CAI  CAJ   128.00  3.000
 T24  HAH2  CAH  HAH1  106.26  3.000
 T24  HAH2  CAH  CAG   109.68  3.000
 T24  HAH1  CAH  CAG   108.36  3.000
 T24  HAH2  CAH  CAI   111.67  3.000
 T24  HAH1  CAH  CAI   108.77  3.000
 T24  CAG   CAH  CAI   111.89  3.000
 T24  HAG2  CAG  HAG1  106.20  3.000
 T24  HAG2  CAG  CAF   109.34  3.000
 T24  HAG1  CAG  CAF   109.79  3.000
 T24  HAG2  CAG  CAH   109.08  3.000
 T24  HAG1  CAG  CAH   109.28  3.000
 T24  CAF   CAG  CAH   112.92  3.000
 T24  HAF2  CAF  HAF1  106.11  3.000
 T24  HAF2  CAF  CAE   109.45  3.000
 T24  HAF1  CAF  CAE   109.23  3.000
 T24  HAF2  CAF  CAG   109.50  3.000
 T24  HAF1  CAF  CAG   109.25  3.000
 T24  CAE   CAF  CAG   113.07  3.000
 T24  HAE2  CAE  HAE1  106.11  3.000
 T24  HAE2  CAE  CAD   109.29  3.000
 T24  HAE1  CAE  CAD   109.46  3.000
 T24  HAE2  CAE  CAF   109.24  3.000
 T24  HAE1  CAE  CAF   109.45  3.000
 T24  CAD   CAE  CAF   113.07  3.000
 T24  HAD2  CAD  HAD1  106.08  3.000
 T24  HAD2  CAD  CAC   109.50  3.000
 T24  HAD1  CAD  CAC   109.36  3.000
 T24  HAD2  CAD  CAE   109.41  3.000
 T24  HAD1  CAD  CAE   109.30  3.000
 T24  CAC   CAD  CAE   112.96  3.000
 T24  HAC2  CAC  HAC1  106.49  3.000
 T24  HAC2  CAC  CAB   109.78  3.000
 T24  HAC1  CAC  CAB   109.86  3.000
 T24  HAC2  CAC  CAD   109.39  3.000
 T24  HAC1  CAC  CAD   109.43  3.000
 T24  CAB   CAC  CAD   111.75  3.000
 T24  HAB2  CAB  HAB1  105.30  3.000
 T24  HAB2  CAB  CAA   107.90  3.000
 T24  HAB1  CAB  CAA   108.10  3.000
 T24  HAB2  CAB  CAC   110.56  3.000
 T24  HAB1  CAB  CAC   110.56  3.000
 T24  CAA   CAB  CAC   114.01  3.000
 T24  OAT   CAA  OAU   122.79  3.000
 T24  OAU   CAA  CAB   111.83  3.000
 T24  OAT   CAA  CAB   125.37  3.000
 T24  HOAU  OAU  CAA   109.90  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
 T24  CONST_01  HOAU  OAU  CAA  CAB   180.00   0.0  0
 T24  Var_01    CAN   CAO  CAP  CAQ     1.09   0.0  2
 T24  Var_02    CAJ   CAK  CAL  CAM  -178.44   0.0  2
 T24  Var_03    CAH   CAI  CAJ  CAK     0.99   0.0  2
 T24  Var_04    CAO   CAP  CAQ  CAR   113.52  30.0  3
 T24  Var_05    CAM   CAN  CAO  CAP   118.28  30.0  3
 T24  Var_06    CAI   CAJ  CAK  CAL   179.09  30.0  1
 T24  Var_07    CAG   CAH  CAI  CAJ   122.80  30.0  2
 T24  Var_08    CAF   CAG  CAH  CAI   175.59  30.0  1
 T24  Var_09    CAE   CAF  CAG  CAH  -178.46  30.0  1
 T24  Var_10    CAD   CAE  CAF  CAG   179.14  30.0  1
 T24  Var_11    CAC   CAD  CAE  CAF  -179.05  30.0  3
 T24  Var_12    CAB   CAC  CAD  CAE   179.65  30.0  1
 T24  Var_13    CAA   CAB  CAC  CAD  -179.06  30.0  2
 T24  Var_14    OAT   CAA  CAB  CAC    -1.50  30.0  3
 T24  Var_15    HAR1  CAR  CAQ  CAP    56.50  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
 T24  chir_01  CAM  CAN  CAL  OAS  negativ

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
 T24  plan-1  CAB   0.020
 T24  plan-1  CAA   0.020
 T24  plan-1  OAU   0.020
 T24  plan-1  OAT   0.020
 T24  plan-1  HOAU  0.020
 T24  plan-2  CAQ   0.020
 T24  plan-2  CAP   0.020
 T24  plan-2  CAO   0.020
 T24  plan-2  CAN   0.020
 T24  plan-2  HAP   0.020
 T24  plan-2  HAO   0.020
 T24  plan-3  CAK   0.020
 T24  plan-3  CAJ   0.020
 T24  plan-3  CAI   0.020
 T24  plan-3  CAH   0.020
 T24  plan-3  HAJ   0.020
 T24  plan-3  HAI   0.020
 T24  plan-4  CAM   0.020
 T24  plan-4  CAL   0.020
 T24  plan-4  CAK   0.020
 T24  plan-4  CAJ   0.020
 T24  plan-4  HAL   0.020
 T24  plan-4  HAK   0.020

