# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 02:47:23 2022
#   Inital geometry file: a 156 line input string
#   Ligand name: 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC\C=C/C/C=C\C\C=C/C\C=C/CCCC(=O)OC(CO)CO
#
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
 ECB  ECB  '1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate'  ligand  65  27  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ECB
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
 ECB  CAA  C  CH3   0  -0.662   13.2963  -0.5597   0.0723
 ECB  CAM  C  CH2   0  -0.420   12.1879   0.1957  -0.6477
 ECB  CAU  C  CH2   0  -0.408   10.9561   0.4061   0.2241
 ECB  CAV  C  CH2   0  -0.414    9.8307   1.1392  -0.4935
 ECB  CAQ  C  CH2   0  -0.490    8.6086   1.3674   0.3971
 ECB  CAK  C  C1    0  -0.208    7.5129   2.0829  -0.3279
 ECB  CAI  C  C1    0  -0.209    6.2720   1.6576  -0.5615
 ECB  CAO  C  CH2   0  -0.577    5.6445   0.3721  -0.1023
 ECB  CAG  C  C1    0  -0.204    4.5472   0.6525   0.8839
 ECB  CAE  C  C1    0  -0.205    3.2386   0.4695   0.7163
 ECB  CAN  C  CH2   0  -0.577    2.5448  -0.1066  -0.4844
 ECB  CAF  C  C1    0  -0.203    1.9279  -1.4333  -0.1451
 ECB  CAH  C  C1    0  -0.206    0.6335  -1.7470  -0.1271
 ECB  CAP  C  CH2   0  -0.577   -0.5273  -0.8663  -0.4897
 ECB  CAJ  C  C1    0  -0.202   -1.1926  -1.3652  -1.7410
 ECB  CAL  C  C1    0  -0.214   -2.4418  -1.8074  -1.8744
 ECB  CAR  C  CH2   0  -0.494   -3.5058  -1.8734  -0.8246
 ECB  CAW  C  CH2   0  -0.418   -4.6643  -0.9286  -1.1484
 ECB  CAX  C  CH2   0  -0.583   -5.7783  -1.0232  -0.1191
 ECB  CAZ  C  C     0   0.608   -6.9575  -0.1417  -0.4338
 ECB  OAB  O  O     0  -0.454   -7.0103   0.6352  -1.3550
 ECB  OAY  O  O2    0  -0.464   -7.9456  -0.3264   0.4337
 ECB  CBA  C  CH1   0  -0.035   -9.1676   0.4091   0.2693
 ECB  CAT  C  CH2   0  -0.167  -10.2879  -0.4541   0.8103
 ECB  OAD  O  OH1   0  -0.660  -10.1255  -0.7187   2.1792
 ECB  CAS  C  CH2   0  -0.171   -9.0504   1.8022   0.8633
 ECB  OAC  O  OH1   0  -0.659   -8.6136   1.7484   2.1965
 ECB  H1   H  HCH3  0   0.216   13.6092  -0.0311   0.9746
 ECB  H2   H  HCH3  0   0.216   12.9623  -1.5541   0.3744
 ECB  H3   H  HCH3  0   0.226   14.1760  -0.6840  -0.5602
 ECB  H4   H  HCH2  0   0.211   12.5633   1.1675  -0.9831
 ECB  H5   H  HCH2  0   0.211   11.9011  -0.3472  -1.5539
 ECB  H6   H  HCH2  0   0.209   10.5894  -0.5654   0.5740
 ECB  H7   H  HCH2  0   0.208   11.2399   0.9638   1.1237
 ECB  H8   H  HCH2  0   0.213   10.1970   2.1034  -0.8620
 ECB  H9   H  HCH2  0   0.216    9.5299   0.5693  -1.3786
 ECB  H10  H  HCH2  0   0.230    8.2645   0.4087   0.7917
 ECB  H11  H  HCH2  0   0.230    8.9149   1.9623   1.2652
 ECB  H12  H  H     0   0.231    7.7885   3.0562  -0.7266
 ECB  H13  H  H     0   0.235    5.6094   2.3106  -1.1228
 ECB  H14  H  HCH2  0   0.251    5.2593  -0.1731  -0.9674
 ECB  H15  H  HCH2  0   0.253    6.3889  -0.2754   0.3660
 ECB  H16  H  H     0   0.239    4.8814   1.0768   1.8263
 ECB  H17  H  H     0   0.239    2.5813   0.7385   1.5383
 ECB  H18  H  HCH2  0   0.253    1.7854   0.5964  -0.8337
 ECB  H19  H  HCH2  0   0.253    3.2477  -0.2362  -1.3107
 ECB  H20  H  H     0   0.239    2.6385  -2.2054   0.1367
 ECB  H21  H  H     0   0.239    0.3647  -2.7616   0.1529
 ECB  H22  H  HCH2  0   0.253   -1.2360  -0.8430   0.3417
 ECB  H23  H  HCH2  0   0.252   -0.1989   0.1637  -0.6456
 ECB  H24  H  H     0   0.236   -0.5566  -1.3697  -2.6217
 ECB  H25  H  H     0   0.234   -2.7532  -2.1345  -2.8631
 ECB  H26  H  HCH2  0   0.235   -3.8901  -2.8976  -0.7669
 ECB  H27  H  HCH2  0   0.235   -3.1035  -1.6404   0.1639
 ECB  H28  H  HCH2  0   0.233   -4.2870   0.0952  -1.2007
 ECB  H29  H  HCH2  0   0.231   -5.0559  -1.1664  -2.1410
 ECB  H30  H  HCH2  0   0.272   -6.1343  -2.0539  -0.0284
 ECB  H31  H  HCH2  0   0.276   -5.4075  -0.7531   0.8752
 ECB  H32  H  HCH1  0   0.257   -9.3820   0.5430  -0.7958
 ECB  H33  H  HCH2  0   0.200  -11.2257   0.0776   0.5996
 ECB  H34  H  HCH2  0   0.215  -10.3152  -1.3784   0.2187
 ECB  H35  H  HOH1  0   0.455  -10.7810  -1.3769   2.4261
 ECB  H36  H  HCH2  0   0.216   -8.3620   2.3861   0.2414
 ECB  H37  H  HCH2  0   0.203  -10.0362   2.2779   0.7631
 ECB  H38  H  HOH1  0   0.454   -8.4036   2.6457   2.4692

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
 ECB  CAA  CAM  single  1.522  0.020  1.522
 ECB  CAK  CAI  double  1.332  0.020  1.332
 ECB  CAK  CAQ  single  1.496  0.020  1.496
 ECB  CAM  CAU  single  1.524  0.020  1.524
 ECB  CAV  CAQ  single  1.529  0.020  1.529
 ECB  CAV  CAU  single  1.523  0.020  1.523
 ECB  CAI  CAO  single  1.502  0.020  1.502
 ECB  CAO  CAG  single  1.502  0.020  1.502
 ECB  CAG  CAE  double  1.332  0.020  1.332
 ECB  CAE  CAN  single  1.502  0.020  1.502
 ECB  CAR  CAW  single  1.530  0.020  1.530
 ECB  CAR  CAL  single  1.496  0.020  1.496
 ECB  CAP  CAH  single  1.502  0.020  1.502
 ECB  CAP  CAJ  single  1.502  0.020  1.502
 ECB  CAW  CAX  single  1.520  0.020  1.520
 ECB  CAN  CAF  single  1.502  0.020  1.502
 ECB  CAH  CAF  double  1.332  0.020  1.332
 ECB  CAS  OAC  single  1.404  0.020  1.404
 ECB  CAS  CBA  single  1.519  0.020  1.519
 ECB  CAL  CAJ  double  1.332  0.020  1.332
 ECB  CAX  CAZ  single  1.506  0.020  1.506
 ECB  CAZ  OAB  double  1.206  0.020  1.206
 ECB  CAZ  OAY  single  1.328  0.020  1.328
 ECB  OAY  CBA  single  1.436  0.020  1.436
 ECB  CBA  CAT  single  1.514  0.020  1.514
 ECB  OAD  CAT  single  1.404  0.020  1.404
 ECB  CAA  H1   single  0.970  0.020  1.090
 ECB  CAA  H2   single  0.970  0.020  1.090
 ECB  CAA  H3   single  0.970  0.020  1.090
 ECB  CAM  H4   single  0.970  0.020  1.090
 ECB  CAM  H5   single  0.970  0.020  1.090
 ECB  CAU  H6   single  0.970  0.020  1.090
 ECB  CAU  H7   single  0.970  0.020  1.090
 ECB  CAV  H8   single  0.970  0.020  1.090
 ECB  CAV  H9   single  0.970  0.020  1.090
 ECB  CAQ  H10  single  0.970  0.020  1.090
 ECB  CAQ  H11  single  0.970  0.020  1.090
 ECB  CAK  H12  single  0.930  0.020  1.080
 ECB  CAI  H13  single  0.930  0.020  1.080
 ECB  CAO  H14  single  0.970  0.020  1.090
 ECB  CAO  H15  single  0.970  0.020  1.090
 ECB  CAG  H16  single  0.930  0.020  1.080
 ECB  CAE  H17  single  0.930  0.020  1.080
 ECB  CAN  H18  single  0.970  0.020  1.090
 ECB  CAN  H19  single  0.970  0.020  1.090
 ECB  CAF  H20  single  0.930  0.020  1.080
 ECB  CAH  H21  single  0.930  0.020  1.080
 ECB  CAP  H22  single  0.970  0.020  1.090
 ECB  CAP  H23  single  0.970  0.020  1.090
 ECB  CAJ  H24  single  0.930  0.020  1.080
 ECB  CAL  H25  single  0.930  0.020  1.080
 ECB  CAR  H26  single  0.970  0.020  1.090
 ECB  CAR  H27  single  0.970  0.020  1.090
 ECB  CAW  H28  single  0.970  0.020  1.090
 ECB  CAW  H29  single  0.970  0.020  1.090
 ECB  CAX  H30  single  0.970  0.020  1.090
 ECB  CAX  H31  single  0.970  0.020  1.090
 ECB  CBA  H32  single  0.970  0.020  1.090
 ECB  CAT  H33  single  0.970  0.020  1.090
 ECB  CAT  H34  single  0.970  0.020  1.090
 ECB  OAD  H35  single  0.850  0.020  0.980
 ECB  CAS  H36  single  0.970  0.020  1.090
 ECB  CAS  H37  single  0.970  0.020  1.090
 ECB  OAC  H38  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
 ECB  H3   CAA  H2   107.67  3.000
 ECB  H3   CAA  H1   107.66  3.000
 ECB  H2   CAA  H1   107.46  3.000
 ECB  H3   CAA  CAM  111.69  3.000
 ECB  H2   CAA  CAM  111.11  3.000
 ECB  H1   CAA  CAM  111.06  3.000
 ECB  H5   CAM  H4   106.06  3.000
 ECB  H5   CAM  CAU  109.29  3.000
 ECB  H4   CAM  CAU  109.27  3.000
 ECB  H5   CAM  CAA  109.64  3.000
 ECB  H4   CAM  CAA  109.63  3.000
 ECB  CAU  CAM  CAA  112.74  3.000
 ECB  H7   CAU  H6   106.00  3.000
 ECB  H7   CAU  CAV  109.47  3.000
 ECB  H6   CAU  CAV  109.27  3.000
 ECB  H7   CAU  CAM  109.30  3.000
 ECB  H6   CAU  CAM  109.32  3.000
 ECB  CAV  CAU  CAM  113.22  3.000
 ECB  H9   CAV  H8   106.15  3.000
 ECB  H9   CAV  CAQ  109.21  3.000
 ECB  H8   CAV  CAQ  109.38  3.000
 ECB  H9   CAV  CAU  109.47  3.000
 ECB  H8   CAV  CAU  109.58  3.000
 ECB  CAQ  CAV  CAU  112.83  3.000
 ECB  H11  CAQ  H10  106.16  3.000
 ECB  H11  CAQ  CAK  109.21  3.000
 ECB  H10  CAQ  CAK  111.35  3.000
 ECB  H11  CAQ  CAV  108.60  3.000
 ECB  H10  CAQ  CAV  109.34  3.000
 ECB  CAK  CAQ  CAV  111.98  3.000
 ECB  H12  CAK  CAI  117.23  3.000
 ECB  H12  CAK  CAQ  114.84  3.000
 ECB  CAI  CAK  CAQ  127.91  3.000
 ECB  H13  CAI  CAO  114.67  3.000
 ECB  H13  CAI  CAK  117.82  3.000
 ECB  CAO  CAI  CAK  127.48  3.000
 ECB  H15  CAO  H14  106.50  3.000
 ECB  H15  CAO  CAG  109.09  3.000
 ECB  H14  CAO  CAG  110.82  3.000
 ECB  H15  CAO  CAI  110.71  3.000
 ECB  H14  CAO  CAI  109.40  3.000
 ECB  CAG  CAO  CAI  110.25  3.000
 ECB  H16  CAG  CAE  117.72  3.000
 ECB  H16  CAG  CAO  114.70  3.000
 ECB  CAE  CAG  CAO  127.56  3.000
 ECB  H17  CAE  CAN  114.86  3.000
 ECB  H17  CAE  CAG  117.72  3.000
 ECB  CAN  CAE  CAG  127.40  3.000
 ECB  H19  CAN  H18  106.37  3.000
 ECB  H19  CAN  CAF  109.29  3.000
 ECB  H18  CAN  CAF  110.81  3.000
 ECB  H19  CAN  CAE  110.67  3.000
 ECB  H18  CAN  CAE  109.27  3.000
 ECB  CAF  CAN  CAE  110.37  3.000
 ECB  H20  CAF  CAH  117.69  3.000
 ECB  H20  CAF  CAN  114.68  3.000
 ECB  CAH  CAF  CAN  127.61  3.000
 ECB  H21  CAH  CAP  114.75  3.000
 ECB  H21  CAH  CAF  117.64  3.000
 ECB  CAP  CAH  CAF  127.58  3.000
 ECB  H23  CAP  H22  106.46  3.000
 ECB  H23  CAP  CAJ  109.11  3.000
 ECB  H22  CAP  CAJ  110.71  3.000
 ECB  H23  CAP  CAH  110.80  3.000
 ECB  H22  CAP  CAH  109.28  3.000
 ECB  CAJ  CAP  CAH  110.41  3.000
 ECB  H24  CAJ  CAL  117.81  3.000
 ECB  H24  CAJ  CAP  114.66  3.000
 ECB  CAL  CAJ  CAP  127.52  3.000
 ECB  H25  CAL  CAR  114.92  3.000
 ECB  H25  CAL  CAJ  117.37  3.000
 ECB  CAR  CAL  CAJ  127.69  3.000
 ECB  H27  CAR  H26  106.32  3.000
 ECB  H27  CAR  CAW  109.80  3.000
 ECB  H26  CAR  CAW  108.84  3.000
 ECB  H27  CAR  CAL  111.33  3.000
 ECB  H26  CAR  CAL  109.13  3.000
 ECB  CAW  CAR  CAL  111.27  3.000
 ECB  H29  CAW  H28  106.50  3.000
 ECB  H29  CAW  CAX  109.81  3.000
 ECB  H28  CAW  CAX  110.11  3.000
 ECB  H29  CAW  CAR  109.22  3.000
 ECB  H28  CAW  CAR  109.12  3.000
 ECB  CAX  CAW  CAR  111.93  3.000
 ECB  H31  CAX  H30  105.50  3.000
 ECB  H31  CAX  CAZ  108.10  3.000
 ECB  H30  CAX  CAZ  108.30  3.000
 ECB  H31  CAX  CAW  110.58  3.000
 ECB  H30  CAX  CAW  110.68  3.000
 ECB  CAZ  CAX  CAW  113.34  3.000
 ECB  OAY  CAZ  OAB  123.78  3.000
 ECB  OAY  CAZ  CAX  111.39  3.000
 ECB  OAB  CAZ  CAX  124.83  3.000
 ECB  CBA  OAY  CAZ  119.16  3.000
 ECB  H32  CBA  CAS  106.46  3.000
 ECB  H32  CBA  CAT  105.81  3.000
 ECB  CAS  CBA  CAT  116.11  3.000
 ECB  H32  CBA  OAY  109.93  3.000
 ECB  CAT  CBA  OAY  107.26  3.000
 ECB  CAS  CBA  OAY  111.06  3.000
 ECB  H34  CAT  H33  106.44  3.000
 ECB  H34  CAT  OAD  111.70  3.000
 ECB  H33  CAT  OAD  112.15  3.000
 ECB  H34  CAT  CBA  107.81  3.000
 ECB  H33  CAT  CBA  106.69  3.000
 ECB  OAD  CAT  CBA  111.73  3.000
 ECB  H35  OAD  CAT  107.50  3.000
 ECB  H37  CAS  H36  106.32  3.000
 ECB  H37  CAS  OAC  112.47  3.000
 ECB  H36  CAS  OAC  111.33  3.000
 ECB  H37  CAS  CBA  106.99  3.000
 ECB  H36  CAS  CBA  108.36  3.000
 ECB  OAC  CAS  CBA  111.11  3.000
 ECB  H38  OAC  CAS  107.55  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
 ECB  Var_01  CAO  CAI  CAK  CAQ     2.82   0.0  2
 ECB  Var_02  CAN  CAE  CAG  CAO     2.29   0.0  2
 ECB  Var_03  CAP  CAH  CAF  CAN     2.42   0.0  2
 ECB  Var_04  CAR  CAL  CAJ  CAP     2.30   0.0  2
 ECB  Var_05  CAV  CAU  CAM  CAA  -178.97  30.0  3
 ECB  Var_06  CAQ  CAV  CAU  CAM  -178.98  30.0  2
 ECB  Var_07  CAK  CAQ  CAV  CAU  -179.74  30.0  3
 ECB  Var_08  CAI  CAK  CAQ  CAV   119.89  30.0  2
 ECB  Var_09  CAG  CAO  CAI  CAK   113.36  30.0  3
 ECB  Var_10  CAE  CAG  CAO  CAI   111.98  30.0  3
 ECB  Var_11  CAF  CAN  CAE  CAG   112.50  30.0  3
 ECB  Var_12  CAH  CAF  CAN  CAE   115.20  30.0  3
 ECB  Var_13  CAJ  CAP  CAH  CAF   112.53  30.0  2
 ECB  Var_14  CAL  CAJ  CAP  CAH   117.41  30.0  3
 ECB  Var_15  CAW  CAR  CAL  CAJ   114.41  30.0  2
 ECB  Var_16  CAX  CAW  CAR  CAL   177.80  30.0  3
 ECB  Var_17  CAZ  CAX  CAW  CAR  -177.94  30.0  3
 ECB  Var_18  OAB  CAZ  CAX  CAW    -4.46  30.0  3
 ECB  Var_19  CAS  CBA  OAY  CAZ   -82.63  30.0  3
 ECB  Var_20  OAC  CAS  CBA  OAY   -53.10  30.0  1
 ECB  Var_21  OAD  CAT  CBA  OAY    61.98  30.0  3
 ECB  Var_22  H1   CAA  CAM  CAU   -58.72  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
 ECB  plan-1  CAQ  0.020
 ECB  plan-1  CAK  0.020
 ECB  plan-1  CAI  0.020
 ECB  plan-1  CAO  0.020
 ECB  plan-1  H12  0.020
 ECB  plan-1  H13  0.020
 ECB  plan-2  CAO  0.020
 ECB  plan-2  CAG  0.020
 ECB  plan-2  CAE  0.020
 ECB  plan-2  CAN  0.020
 ECB  plan-2  H16  0.020
 ECB  plan-2  H17  0.020
 ECB  plan-3  CAN  0.020
 ECB  plan-3  CAF  0.020
 ECB  plan-3  CAH  0.020
 ECB  plan-3  CAP  0.020
 ECB  plan-3  H20  0.020
 ECB  plan-3  H21  0.020
 ECB  plan-4  CAP  0.020
 ECB  plan-4  CAJ  0.020
 ECB  plan-4  CAL  0.020
 ECB  plan-4  CAR  0.020
 ECB  plan-4  H24  0.020
 ECB  plan-4  H25  0.020
 ECB  plan-5  CAX  0.020
 ECB  plan-5  CAZ  0.020
 ECB  plan-5  OAB  0.020
 ECB  plan-5  OAY  0.020

