# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 00:11:19 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: (4Z,7Z,10Z,13Z,16R,17R,19Z)-16,17-dihydroxydocosa-4,7,10,13,19-pentaenoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC\C=C/C[C@@H](O)[C@H](O)C\C=C/C\C=C/C/C=C\C\C=C/CCC(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
 7EZ  7EZ  '(4Z,7Z,10Z,13Z,16R,17R,19Z)-16,17-dihydroxydocosa-4,7,10,13,19-pentaenoic acid'  ligand  59  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7EZ
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
 7EZ  C1   C  CH3    0  -0.659   -9.6912   3.4266  -0.3371
 7EZ  C2   C  CH2    0  -0.490   -8.5702   2.6849   0.3897
 7EZ  C3   C  C1     0  -0.210   -9.0045   1.3239   0.8370
 7EZ  C4   C  C1     0  -0.206   -8.5413   0.1399   0.4383
 7EZ  C5   C  CH2    0  -0.547   -7.4441  -0.1170  -0.5471
 7EZ  C6   C  CH1    0   0.030   -6.2478  -0.8397   0.0778
 7EZ  C7   C  CH1    0   0.031   -5.0903  -0.9841  -0.9180
 7EZ  C8   C  CH2    0  -0.543   -3.8527  -1.6064  -0.2664
 7EZ  C9   C  C1     0  -0.202   -2.6819  -1.6621  -1.1969
 7EZ  C10  C  C1     0  -0.204   -1.4958  -1.0779  -1.0335
 7EZ  C11  C  CH2    0  -0.583   -1.0275  -0.2517   0.1312
 7EZ  O4   O  O      0  -0.608   10.5000  -0.4832   1.7562
 7EZ  C22  C  C      0   0.414   10.4717  -0.6487   0.5211
 7EZ  O3   O  OC    -1  -0.631   11.2510  -1.3584  -0.1493
 7EZ  C21  C  CH2    0  -0.579    9.3831   0.0895  -0.2796
 7EZ  C20  C  CH2    0  -0.482    8.3672   0.8682   0.5512
 7EZ  C19  C  C1     0  -0.209    7.3715   1.5686  -0.3191
 7EZ  C18  C  C1     0  -0.210    6.0572   1.3601  -0.3929
 7EZ  C17  C  CH2    0  -0.573    5.2419   0.3909   0.4165
 7EZ  C16  C  C1     0  -0.204    4.2188   1.1147   1.2432
 7EZ  C15  C  C1     0  -0.208    2.8929   1.0451   1.1361
 7EZ  C14  C  CH2    0  -0.574    2.0978   0.1950   0.1874
 7EZ  C13  C  C1     0  -0.198    1.3114  -0.8457   0.9313
 7EZ  C12  C  C1     0  -0.210   -0.0086  -1.0227   0.9221
 7EZ  O2   O  OH1    0  -0.669   -5.4774  -1.6896  -2.0808
 7EZ  H1   H  HCH3   0   0.223   -9.9788   2.9014  -1.2486
 7EZ  H2   H  HCH3   0   0.221  -10.5802   3.5139   0.2896
 7EZ  H3   H  HCH3   0   0.230   -9.3802   4.4344  -0.6144
 7EZ  H4   H  HCH2   0   0.231   -7.6913   2.6308  -0.2540
 7EZ  H5   H  HCH2   0   0.232   -8.2707   3.2665   1.2672
 7EZ  H6   H  H      0   0.228   -9.8145   1.3226   1.5622
 7EZ  H7   H  H      0   0.231   -9.0014  -0.7446   0.8686
 7EZ  H8   H  HCH2   0   0.240   -7.8294  -0.7253  -1.3735
 7EZ  H9   H  HCH2   0   0.244   -7.0925   0.8144  -0.9956
 7EZ  H10  H  HCH1   0   0.230   -5.8795  -0.2331   0.9127
 7EZ  H12  H  HCH1   0   0.231   -4.8299   0.0248  -1.2552
 7EZ  H13  H  HCH2   0   0.244   -3.6080  -1.0428   0.6359
 7EZ  H14  H  HCH2   0   0.241   -4.1030  -2.6200   0.0671
 7EZ  H15  H  H      0   0.234   -2.8270  -2.2458  -2.1008
 7EZ  H16  H  H      0   0.236   -0.7471  -1.2303  -1.8058
 7EZ  H17  H  HCH2   0   0.254   -0.6064   0.6855  -0.2404
 7EZ  H18  H  HCH2   0   0.253   -1.8609   0.0189   0.7831
 7EZ  H20  H  HCH2   0   0.224    9.8813   0.7675  -0.9829
 7EZ  H21  H  HCH2   0   0.223    8.8604  -0.6373  -0.9104
 7EZ  H22  H  HCH2   0   0.222    7.8740   0.1958   1.2544
 7EZ  H23  H  HCH2   0   0.223    8.8959   1.6088   1.1588
 7EZ  H24  H  H      0   0.226    7.7923   2.3160  -0.9885
 7EZ  H25  H  H      0   0.232    5.4860   1.9510  -1.1038
 7EZ  H26  H  HCH2   0   0.248    4.7602  -0.3228  -0.2568
 7EZ  H27  H  HCH2   0   0.252    5.8871  -0.1940   1.0757
 7EZ  H28  H  H      0   0.238    4.6304   1.7812   1.9961
 7EZ  H29  H  H      0   0.238    2.2977   1.6465   1.8176
 7EZ  H30  H  HCH2   0   0.252    1.4333   0.8340  -0.3983
 7EZ  H31  H  HCH2   0   0.253    2.7557  -0.3020  -0.5297
 7EZ  H32  H  H      0   0.239    1.9081  -1.5177   1.5417
 7EZ  H33  H  H      0   0.239   -0.4138  -1.8406   1.5108
 7EZ  H34  H  HOH1   0   0.441   -5.5484  -2.6251  -1.8626
 7EZ  O1   O  OH1    0  -0.671   -6.6201  -2.0833   0.6394
 7EZ  H11  H  HOH1   0   0.443   -7.1821  -2.5524   0.0137

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
 7EZ  O4   C22  deloc   1.246  0.020  1.246
 7EZ  C22  C21  single  1.540  0.020  1.540
 7EZ  C22  O3   deloc   1.249  0.020  1.249
 7EZ  C21  C20  single  1.526  0.020  1.526
 7EZ  C20  C19  single  1.496  0.020  1.496
 7EZ  C19  C18  double  1.333  0.020  1.333
 7EZ  C18  C17  single  1.503  0.020  1.503
 7EZ  C16  C17  single  1.501  0.020  1.501
 7EZ  C16  C15  double  1.332  0.020  1.332
 7EZ  C15  C14  single  1.502  0.020  1.502
 7EZ  C14  C13  single  1.502  0.020  1.502
 7EZ  C13  C12  double  1.332  0.020  1.332
 7EZ  C12  C11  single  1.503  0.020  1.503
 7EZ  C10  C11  single  1.503  0.020  1.503
 7EZ  C10  C9   double  1.332  0.020  1.332
 7EZ  C9   C8   single  1.497  0.020  1.497
 7EZ  C8   C7   single  1.531  0.020  1.531
 7EZ  C7   C6   single  1.534  0.020  1.534
 7EZ  C7   O2   single  1.414  0.020  1.414
 7EZ  C6   C5   single  1.531  0.020  1.531
 7EZ  C5   C4   single  1.497  0.020  1.497
 7EZ  C4   C3   double  1.332  0.020  1.332
 7EZ  C3   C2   single  1.497  0.020  1.497
 7EZ  C2   C1   single  1.528  0.020  1.528
 7EZ  C1   H1   single  0.970  0.020  1.090
 7EZ  C1   H2   single  0.970  0.020  1.090
 7EZ  C1   H3   single  0.970  0.020  1.090
 7EZ  C2   H4   single  0.970  0.020  1.090
 7EZ  C2   H5   single  0.970  0.020  1.090
 7EZ  C3   H6   single  0.930  0.020  1.080
 7EZ  C4   H7   single  0.930  0.020  1.080
 7EZ  C5   H8   single  0.970  0.020  1.090
 7EZ  C5   H9   single  0.970  0.020  1.090
 7EZ  C6   H10  single  0.970  0.020  1.090
 7EZ  C7   H12  single  0.970  0.020  1.090
 7EZ  C8   H13  single  0.970  0.020  1.090
 7EZ  C8   H14  single  0.970  0.020  1.090
 7EZ  C9   H15  single  0.930  0.020  1.080
 7EZ  C10  H16  single  0.930  0.020  1.080
 7EZ  C11  H17  single  0.970  0.020  1.090
 7EZ  C11  H18  single  0.970  0.020  1.090
 7EZ  C21  H20  single  0.970  0.020  1.090
 7EZ  C21  H21  single  0.970  0.020  1.090
 7EZ  C20  H22  single  0.970  0.020  1.090
 7EZ  C20  H23  single  0.970  0.020  1.090
 7EZ  C19  H24  single  0.930  0.020  1.080
 7EZ  C18  H25  single  0.930  0.020  1.080
 7EZ  C17  H26  single  0.970  0.020  1.090
 7EZ  C17  H27  single  0.970  0.020  1.090
 7EZ  C16  H28  single  0.930  0.020  1.080
 7EZ  C15  H29  single  0.930  0.020  1.080
 7EZ  C14  H30  single  0.970  0.020  1.090
 7EZ  C14  H31  single  0.970  0.020  1.090
 7EZ  C13  H32  single  0.930  0.020  1.080
 7EZ  C12  H33  single  0.930  0.020  1.080
 7EZ  O2   H34  single  0.850  0.020  0.980
 7EZ  C6   O1   single  1.414  0.020  1.414
 7EZ  O1   H11  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
 7EZ  H3   C1   H2   107.73  3.000
 7EZ  H3   C1   H1   107.93  3.000
 7EZ  H2   C1   H1   107.68  3.000
 7EZ  H3   C1   C2   111.12  3.000
 7EZ  H2   C1   C2   111.30  3.000
 7EZ  H1   C1   C2   110.93  3.000
 7EZ  H5   C2   H4   106.20  3.000
 7EZ  H5   C2   C3   108.84  3.000
 7EZ  H4   C2   C3   111.41  3.000
 7EZ  H5   C2   C1   108.92  3.000
 7EZ  H4   C2   C1   109.54  3.000
 7EZ  C3   C2   C1   111.75  3.000
 7EZ  H6   C3   C4   117.22  3.000
 7EZ  H6   C3   C2   114.62  3.000
 7EZ  C4   C3   C2   128.14  3.000
 7EZ  H7   C4   C5   115.57  3.000
 7EZ  H7   C4   C3   117.26  3.000
 7EZ  C5   C4   C3   127.17  3.000
 7EZ  H9   C5   H8   106.07  3.000
 7EZ  H9   C5   C6   108.59  3.000
 7EZ  H8   C5   C6   108.69  3.000
 7EZ  H9   C5   C4   111.10  3.000
 7EZ  H8   C5   C4   109.50  3.000
 7EZ  C6   C5   C4   112.65  3.000
 7EZ  O1   C6   H10  105.83  3.000
 7EZ  O1   C6   C7   111.94  3.000
 7EZ  H10  C6   C7   107.05  3.000
 7EZ  O1   C6   C5   111.80  3.000
 7EZ  H10  C6   C5   108.20  3.000
 7EZ  C7   C6   C5   111.66  3.000
 7EZ  H12  C7   O2   105.76  3.000
 7EZ  H12  C7   C8   108.26  3.000
 7EZ  O2   C7   C8   111.62  3.000
 7EZ  H12  C7   C6   107.02  3.000
 7EZ  O2   C7   C6   111.98  3.000
 7EZ  C8   C7   C6   111.84  3.000
 7EZ  H14  C8   H13  106.09  3.000
 7EZ  H14  C8   C9   109.47  3.000
 7EZ  H13  C8   C9   110.96  3.000
 7EZ  H14  C8   C7   108.72  3.000
 7EZ  H13  C8   C7   108.86  3.000
 7EZ  C9   C8   C7   112.52  3.000
 7EZ  H15  C9   C10  117.18  3.000
 7EZ  H15  C9   C8   115.66  3.000
 7EZ  C10  C9   C8   127.16  3.000
 7EZ  H16  C10  C11  114.41  3.000
 7EZ  H16  C10  C9   117.71  3.000
 7EZ  C11  C10  C9   127.85  3.000
 7EZ  H18  C11  H17  106.53  3.000
 7EZ  H18  C11  C12  109.29  3.000
 7EZ  H17  C11  C12  110.96  3.000
 7EZ  H18  C11  C10  111.16  3.000
 7EZ  H17  C11  C10  109.15  3.000
 7EZ  C12  C11  C10  109.70  3.000
 7EZ  C21  C22  O3   115.74  3.000
 7EZ  O3   C22  O4   126.37  3.000
 7EZ  C21  C22  O4   117.88  3.000
 7EZ  H21  C21  H20  104.94  3.000
 7EZ  H21  C21  C20  109.54  3.000
 7EZ  H20  C21  C20  109.64  3.000
 7EZ  H21  C21  C22  108.59  3.000
 7EZ  H20  C21  C22  107.98  3.000
 7EZ  C20  C21  C22  115.61  3.000
 7EZ  H23  C20  H22  106.12  3.000
 7EZ  H23  C20  C19  109.12  3.000
 7EZ  H22  C20  C19  111.26  3.000
 7EZ  H23  C20  C21  109.03  3.000
 7EZ  H22  C20  C21  109.72  3.000
 7EZ  C19  C20  C21  111.42  3.000
 7EZ  H24  C19  C18  117.05  3.000
 7EZ  H24  C19  C20  114.96  3.000
 7EZ  C18  C19  C20  127.96  3.000
 7EZ  H25  C18  C17  114.70  3.000
 7EZ  H25  C18  C19  118.00  3.000
 7EZ  C17  C18  C19  127.30  3.000
 7EZ  H27  C17  H26  106.40  3.000
 7EZ  H27  C17  C16  109.17  3.000
 7EZ  H26  C17  C16  110.71  3.000
 7EZ  H27  C17  C18  110.48  3.000
 7EZ  H26  C17  C18  109.17  3.000
 7EZ  C16  C17  C18  110.81  3.000
 7EZ  H28  C16  C15  117.70  3.000
 7EZ  H28  C16  C17  114.78  3.000
 7EZ  C15  C16  C17  127.51  3.000
 7EZ  H29  C15  C14  114.81  3.000
 7EZ  H29  C15  C16  117.77  3.000
 7EZ  C14  C15  C16  127.40  3.000
 7EZ  H31  C14  H30  106.29  3.000
 7EZ  H31  C14  C13  108.98  3.000
 7EZ  H30  C14  C13  110.64  3.000
 7EZ  H31  C14  C15  110.69  3.000
 7EZ  H30  C14  C15  109.25  3.000
 7EZ  C13  C14  C15  110.89  3.000
 7EZ  H32  C13  C12  117.78  3.000
 7EZ  H32  C13  C14  114.79  3.000
 7EZ  C12  C13  C14  127.42  3.000
 7EZ  H33  C12  C13  117.78  3.000
 7EZ  H33  C12  C11  114.75  3.000
 7EZ  C13  C12  C11  127.41  3.000
 7EZ  H34  O2   C7   108.57  3.000
 7EZ  H11  O1   C6   108.90  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
 7EZ  Var_01  C5   C4   C3   C2     1.22   0.0  2
 7EZ  Var_02  C11  C10  C9   C8     1.64   0.0  2
 7EZ  Var_03  C14  C13  C12  C11    2.11   0.0  2
 7EZ  Var_04  C17  C18  C19  C20    2.00   0.0  2
 7EZ  Var_05  C14  C15  C16  C17    1.90   0.0  2
 7EZ  Var_06  C4   C3   C2   C1   115.56  30.0  1
 7EZ  Var_07  C6   C5   C4   C3   117.21  30.0  2
 7EZ  Var_08  C10  C9   C8   C7   119.49  30.0  1
 7EZ  Var_09  C12  C11  C10  C9   108.54  30.0  3
 7EZ  Var_10  C13  C12  C11  C10  104.13  30.0  1
 7EZ  Var_11  C20  C21  C22  O4    -4.88  30.0  3
 7EZ  Var_12  C19  C20  C21  C22  178.90  30.0  3
 7EZ  Var_13  C18  C19  C20  C21  116.01  30.0  3
 7EZ  Var_14  C16  C17  C18  C19  118.15  30.0  3
 7EZ  Var_15  C15  C16  C17  C18  115.05  30.0  1
 7EZ  Var_16  C13  C14  C15  C16  113.93  30.0  3
 7EZ  Var_17  C12  C13  C14  C15  121.50  30.0  3
 7EZ  Var_18  H1   C1   C2   C3   -62.76  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
 7EZ  chir_01  C6  C7  C5  O1  negativ
 7EZ  chir_02  C7  O2  C6  C8  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
 7EZ  plan-1  O4   0.020
 7EZ  plan-1  C22  0.020
 7EZ  plan-1  O3   0.020
 7EZ  plan-1  C21  0.020
 7EZ  plan-2  C20  0.020
 7EZ  plan-2  C19  0.020
 7EZ  plan-2  C18  0.020
 7EZ  plan-2  C17  0.020
 7EZ  plan-2  H24  0.020
 7EZ  plan-2  H25  0.020
 7EZ  plan-3  C17  0.020
 7EZ  plan-3  C16  0.020
 7EZ  plan-3  C15  0.020
 7EZ  plan-3  C14  0.020
 7EZ  plan-3  H28  0.020
 7EZ  plan-3  H29  0.020
 7EZ  plan-4  C11  0.020
 7EZ  plan-4  C14  0.020
 7EZ  plan-4  C13  0.020
 7EZ  plan-4  C12  0.020
 7EZ  plan-4  H32  0.020
 7EZ  plan-4  H33  0.020
 7EZ  plan-5  C8   0.020
 7EZ  plan-5  C9   0.020
 7EZ  plan-5  C10  0.020
 7EZ  plan-5  C11  0.020
 7EZ  plan-5  H15  0.020
 7EZ  plan-5  H16  0.020
 7EZ  plan-6  C2   0.020
 7EZ  plan-6  C3   0.020
 7EZ  plan-6  C4   0.020
 7EZ  plan-6  C5   0.020
 7EZ  plan-6  H6   0.020
 7EZ  plan-6  H7   0.020

