# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 05:19:59 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: (8E,12Z,15Z,18Z,21Z)-6-oxotetracosa-8,12,15,18,21-pentaenoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC\C=C/C/C=C\C\C=C/C\C=C/CC\C=C\CC(=O)CCCCC(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
 66B  66B  '(8E,12Z,15Z,18Z,21Z)-6-oxotetracosa-8,12,15,18,21-pentaenoic acid'  ligand  62  27  .  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_66B
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
 66B  O25  O  O      0  -0.609  -10.3872   1.6528   1.1128
 66B  C24  C  C      0   0.410   -9.4960   2.5241   1.0829
 66B  O26  O  OC    -1  -0.635   -9.6527   3.7470   1.2880
 66B  C23  C  CH2    0  -0.583   -8.0591   2.0759   0.7646
 66B  C22  C  CH2    0  -0.404   -7.8557   0.5912   0.5144
 66B  C21  C  CH2    0  -0.412   -6.3976   0.2506   0.2265
 66B  C20  C  CH2    0  -0.556   -6.1880  -1.2333  -0.0222
 66B  C19  C  C      0   0.407   -4.7631  -1.6408  -0.2941
 66B  O27  O  O      0  -0.401   -3.8713  -0.8364  -0.4376
 66B  C18  C  CH2    0  -0.632   -4.5106  -3.1324  -0.3736
 66B  C17  C  C1     0  -0.189   -3.1340  -3.4836  -0.8323
 66B  C16  C  C1     0  -0.210   -2.2496  -4.1602  -0.1078
 66B  C15  C  CH2    0  -0.483   -0.8620  -4.4984  -0.5500
 66B  C14  C  CH2    0  -0.488    0.1966  -3.8253   0.3341
 66B  C13  C  C1     0  -0.207    1.5863  -4.2296  -0.0448
 66B  C12  C  C1     0  -0.210    2.5790  -3.4379  -0.4474
 66B  C11  C  CH2    0  -0.579    2.5469  -1.9416  -0.5850
 66B  C10  C  C1     0  -0.201    3.2669  -1.2949   0.5630
 66B  C9   C  C1     0  -0.203    4.4136  -0.6191   0.5258
 66B  C8   C  CH2    0  -0.583    5.2532  -0.3052  -0.6799
 66B  C7   C  C1     0  -0.207    5.1507   1.1549  -1.0194
 66B  C6   C  C1     0  -0.199    6.0497   2.1062  -0.7737
 66B  C5   C  CH2    0  -0.577    7.3949   1.9470  -0.1260
 66B  C4   C  C1     0  -0.203    8.4995   2.2690  -1.0924
 66B  C3   C  C1     0  -0.216    9.2996   3.3339  -1.0732
 66B  C2   C  CH2    0  -0.491    9.3074   4.4468  -0.0712
 66B  C1   C  CH3    0  -0.656   10.5339   4.3888   0.8388
 66B  H2   H  HCH2   0   0.217   -7.7100   2.6462  -0.1045
 66B  H3   H  HCH2   0   0.217   -7.4113   2.3999   1.5881
 66B  H4   H  HCH2   0   0.204   -8.1974   0.0179   1.3809
 66B  H5   H  HCH2   0   0.204   -8.4779   0.2650  -0.3245
 66B  H6   H  HCH2   0   0.217   -6.0548   0.8218  -0.6406
 66B  H7   H  HCH2   0   0.215   -5.7770   0.5749   1.0674
 66B  H8   H  HCH2   0   0.259   -6.5563  -1.8279   0.8215
 66B  H9   H  HCH2   0   0.266   -6.7879  -1.5679  -0.8774
 66B  H10  H  HCH2   0   0.285   -4.7151  -3.5532   0.6171
 66B  H11  H  HCH2   0   0.273   -5.2700  -3.5681  -1.0329
 66B  H12  H  H      0   0.237   -2.8607  -3.1581  -1.8326
 66B  H14  H  H      0   0.234   -2.5238  -4.4824   0.8951
 66B  H16  H  HCH2   0   0.234   -0.7162  -5.5834  -0.5106
 66B  H17  H  HCH2   0   0.236   -0.7143  -4.1983  -1.5906
 66B  H18  H  HCH2   0   0.236    0.0691  -2.7419   0.2891
 66B  H19  H  HCH2   0   0.238    0.0165  -4.1112   1.3762
 66B  H20  H  H      0   0.233    1.7866  -5.2967   0.0146
 66B  H21  H  H      0   0.237    3.5365  -3.8979  -0.6739
 66B  H22  H  HCH2   0   0.253    2.9965  -1.6552  -1.5377
 66B  H23  H  HCH2   0   0.251    1.5170  -1.5776  -0.6079
 66B  H24  H  H      0   0.239    2.7883  -1.4245   1.5296
 66B  H25  H  H      0   0.238    4.7933  -0.2161   1.4603
 66B  H26  H  HCH2   0   0.254    6.2890  -0.5840  -0.4743
 66B  H27  H  HCH2   0   0.254    4.9372  -0.8970  -1.5417
 66B  H28  H  H      0   0.239    4.2155   1.4516  -1.4856
 66B  H29  H  H      0   0.239    5.8067   3.1213  -1.0747
 66B  H30  H  HCH2   0   0.252    7.4439   2.5999   0.7494
 66B  H31  H  HCH2   0   0.251    7.5290   0.9276   0.2428
 66B  H32  H  H      0   0.236    8.6280   1.5479  -1.8945
 66B  H33  H  H      0   0.232   10.0546   3.4080  -1.8516
 66B  H34  H  HCH2   0   0.234    9.3043   5.4017  -0.6049
 66B  H35  H  HCH2   0   0.231    8.4013   4.4348   0.5360
 66B  H36  H  HCH3   0   0.229   10.5556   5.2386   1.5218
 66B  H37  H  HCH3   0   0.223   10.5314   3.4758   1.4353
 66B  H38  H  HCH3   0   0.222   11.4592   4.4041   0.2607

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
 66B  C7   C6   double  1.332  0.020  1.332
 66B  C7   C8   single  1.503  0.020  1.503
 66B  C9   C10  double  1.332  0.020  1.332
 66B  C9   C8   single  1.502  0.020  1.502
 66B  C6   C5   single  1.501  0.020  1.501
 66B  C1   C2   single  1.528  0.020  1.528
 66B  C10  C11  single  1.502  0.020  1.502
 66B  C4   C3   double  1.332  0.020  1.332
 66B  C4   C5   single  1.503  0.020  1.503
 66B  C3   C2   single  1.497  0.020  1.497
 66B  C11  C12  single  1.503  0.020  1.503
 66B  C12  C13  double  1.332  0.020  1.332
 66B  C13  C14  single  1.496  0.020  1.496
 66B  C14  C15  single  1.535  0.020  1.535
 66B  C15  C16  single  1.495  0.020  1.495
 66B  C16  C17  double  1.329  0.020  1.329
 66B  C17  C18  single  1.493  0.020  1.493
 66B  O27  C19  double  1.210  0.020  1.210
 66B  C18  C19  single  1.515  0.020  1.515
 66B  C19  C20  single  1.507  0.020  1.507
 66B  C20  C21  single  1.519  0.020  1.519
 66B  C22  C21  single  1.525  0.020  1.525
 66B  C22  C23  single  1.519  0.020  1.519
 66B  C23  C24  single  1.539  0.020  1.539
 66B  C24  O25  deloc   1.247  0.020  1.247
 66B  C24  O26  deloc   1.250  0.020  1.250
 66B  C23  H2   single  0.970  0.020  1.090
 66B  C23  H3   single  0.970  0.020  1.090
 66B  C22  H4   single  0.970  0.020  1.090
 66B  C22  H5   single  0.970  0.020  1.090
 66B  C21  H6   single  0.970  0.020  1.090
 66B  C21  H7   single  0.970  0.020  1.090
 66B  C20  H8   single  0.970  0.020  1.090
 66B  C20  H9   single  0.970  0.020  1.090
 66B  C18  H10  single  0.970  0.020  1.090
 66B  C18  H11  single  0.970  0.020  1.090
 66B  C17  H12  single  0.930  0.020  1.080
 66B  C16  H14  single  0.930  0.020  1.080
 66B  C15  H16  single  0.970  0.020  1.090
 66B  C15  H17  single  0.970  0.020  1.090
 66B  C14  H18  single  0.970  0.020  1.090
 66B  C14  H19  single  0.970  0.020  1.090
 66B  C13  H20  single  0.930  0.020  1.080
 66B  C12  H21  single  0.930  0.020  1.080
 66B  C11  H22  single  0.970  0.020  1.090
 66B  C11  H23  single  0.970  0.020  1.090
 66B  C10  H24  single  0.930  0.020  1.080
 66B  C9   H25  single  0.930  0.020  1.080
 66B  C8   H26  single  0.970  0.020  1.090
 66B  C8   H27  single  0.970  0.020  1.090
 66B  C7   H28  single  0.930  0.020  1.080
 66B  C6   H29  single  0.930  0.020  1.080
 66B  C5   H30  single  0.970  0.020  1.090
 66B  C5   H31  single  0.970  0.020  1.090
 66B  C4   H32  single  0.930  0.020  1.080
 66B  C3   H33  single  0.930  0.020  1.080
 66B  C2   H34  single  0.970  0.020  1.090
 66B  C2   H35  single  0.970  0.020  1.090
 66B  C1   H36  single  0.970  0.020  1.090
 66B  C1   H37  single  0.970  0.020  1.090
 66B  C1   H38  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
 66B  C23  C24  O26  115.85  3.000
 66B  O26  C24  O25  126.18  3.000
 66B  C23  C24  O25  117.97  3.000
 66B  H3   C23  H2   104.69  3.000
 66B  H3   C23  C22  109.47  3.000
 66B  H2   C23  C22  109.58  3.000
 66B  H3   C23  C24  108.07  3.000
 66B  H2   C23  C24  108.05  3.000
 66B  C22  C23  C24  116.34  3.000
 66B  H5   C22  H4   105.87  3.000
 66B  H5   C22  C21  109.42  3.000
 66B  H4   C22  C21  109.35  3.000
 66B  H5   C22  C23  109.96  3.000
 66B  H4   C22  C23  109.87  3.000
 66B  C21  C22  C23  112.17  3.000
 66B  H7   C21  H6   106.07  3.000
 66B  H7   C21  C20  109.70  3.000
 66B  H6   C21  C20  109.70  3.000
 66B  H7   C21  C22  109.33  3.000
 66B  H6   C21  C22  109.44  3.000
 66B  C20  C21  C22  112.40  3.000
 66B  H9   C20  H8   104.53  3.000
 66B  H9   C20  C19  107.10  3.000
 66B  H8   C20  C19  108.06  3.000
 66B  H9   C20  C21  110.50  3.000
 66B  H8   C20  C21  110.95  3.000
 66B  C19  C20  C21  115.10  3.000
 66B  C18  C19  O27  121.72  3.000
 66B  C18  C19  C20  115.69  3.000
 66B  O27  C19  C20  122.60  3.000
 66B  H11  C18  H10  105.18  3.000
 66B  H11  C18  C17  111.14  3.000
 66B  H10  C18  C17  111.08  3.000
 66B  H11  C18  C19  107.91  3.000
 66B  H10  C18  C19  107.43  3.000
 66B  C17  C18  C19  113.67  3.000
 66B  H12  C17  C16  119.15  3.000
 66B  H12  C17  C18  116.37  3.000
 66B  C16  C17  C18  124.47  3.000
 66B  H14  C16  C15  116.06  3.000
 66B  H14  C16  C17  119.05  3.000
 66B  C15  C16  C17  124.87  3.000
 66B  H17  C15  H16  106.75  3.000
 66B  H17  C15  C14  109.56  3.000
 66B  H16  C15  C14  108.78  3.000
 66B  H17  C15  C16  110.18  3.000
 66B  H16  C15  C16  109.69  3.000
 66B  C14  C15  C16  111.75  3.000
 66B  H19  C14  H18  106.20  3.000
 66B  H19  C14  C13  108.85  3.000
 66B  H18  C14  C13  111.48  3.000
 66B  H19  C14  C15  108.67  3.000
 66B  H18  C14  C15  109.33  3.000
 66B  C13  C14  C15  112.10  3.000
 66B  H20  C13  C12  117.55  3.000
 66B  H20  C13  C14  115.00  3.000
 66B  C12  C13  C14  127.45  3.000
 66B  H21  C12  C11  114.92  3.000
 66B  H21  C12  C13  117.92  3.000
 66B  C11  C12  C13  127.12  3.000
 66B  H23  C11  H22  106.41  3.000
 66B  H23  C11  C10  108.94  3.000
 66B  H22  C11  C10  110.90  3.000
 66B  H23  C11  C12  110.72  3.000
 66B  H22  C11  C12  109.41  3.000
 66B  C10  C11  C12  110.40  3.000
 66B  H24  C10  C9   117.70  3.000
 66B  H24  C10  C11  114.68  3.000
 66B  C9   C10  C11  127.60  3.000
 66B  H25  C9   C8   114.68  3.000
 66B  H25  C9   C10  117.72  3.000
 66B  C8   C9   C10  127.57  3.000
 66B  H27  C8   H26  106.54  3.000
 66B  H27  C8   C7   109.18  3.000
 66B  H26  C8   C7   110.81  3.000
 66B  H27  C8   C9   111.00  3.000
 66B  H26  C8   C9   109.00  3.000
 66B  C7   C8   C9   110.26  3.000
 66B  H28  C7   C6   117.73  3.000
 66B  H28  C7   C8   114.91  3.000
 66B  C6   C7   C8   127.33  3.000
 66B  H29  C6   C5   114.78  3.000
 66B  H29  C6   C7   117.73  3.000
 66B  C5   C6   C7   127.49  3.000
 66B  H31  C5   H30  106.36  3.000
 66B  H31  C5   C4   109.08  3.000
 66B  H30  C5   C4   110.73  3.000
 66B  H31  C5   C6   110.77  3.000
 66B  H30  C5   C6   108.81  3.000
 66B  C4   C5   C6   111.00  3.000
 66B  H32  C4   C3   118.06  3.000
 66B  H32  C4   C5   114.81  3.000
 66B  C3   C4   C5   127.13  3.000
 66B  H33  C3   C2   115.14  3.000
 66B  H33  C3   C4   117.47  3.000
 66B  C2   C3   C4   127.36  3.000
 66B  H35  C2   H34  106.19  3.000
 66B  H35  C2   C1   109.55  3.000
 66B  H34  C2   C1   109.02  3.000
 66B  H35  C2   C3   111.10  3.000
 66B  H34  C2   C3   108.80  3.000
 66B  C1   C2   C3   111.99  3.000
 66B  H38  C1   H37  107.67  3.000
 66B  H38  C1   H36  107.71  3.000
 66B  H37  C1   H36  108.05  3.000
 66B  H38  C1   C2   111.37  3.000
 66B  H37  C1   C2   110.83  3.000
 66B  H36  C1   C2   111.06  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
 66B  Var_01  C15  C16  C17  C18  -179.01   0.0  2
 66B  Var_02  C11  C12  C13  C14     1.60   0.0  2
 66B  Var_03  C8   C9   C10  C11     1.75   0.0  2
 66B  Var_04  C5   C6   C7   C8      1.45   0.0  2
 66B  Var_05  C2   C3   C4   C5      1.33   0.0  2
 66B  Var_06  C22  C23  C24  O25    -0.09  30.0  2
 66B  Var_07  C21  C22  C23  C24  -179.26  30.0  1
 66B  Var_08  C20  C21  C22  C23   179.91  30.0  3
 66B  Var_09  C19  C20  C21  C22  -179.17  30.0  1
 66B  Var_10  O27  C19  C20  C21    -7.10  30.0  1
 66B  Var_11  C17  C18  C19  C20   171.85  30.0  1
 66B  Var_12  C16  C17  C18  C19   118.18  30.0  1
 66B  Var_13  C14  C15  C16  C17   116.34  30.0  1
 66B  Var_14  C13  C14  C15  C16   176.23  30.0  2
 66B  Var_15  C12  C13  C14  C15   120.36  30.0  1
 66B  Var_16  C10  C11  C12  C13   103.30  30.0  2
 66B  Var_17  C9   C10  C11  C12   111.88  30.0  2
 66B  Var_18  C7   C8   C9   C10   107.99  30.0  3
 66B  Var_19  C6   C7   C8   C9    103.06  30.0  1
 66B  Var_20  C4   C5   C6   C7    114.96  30.0  3
 66B  Var_21  C3   C4   C5   C6    109.08  30.0  1
 66B  Var_22  C1   C2   C3   C4    108.44  30.0  3
 66B  Var_23  H36  C1   C2   C3    176.58  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
 66B  plan-1  C20  0.020
 66B  plan-1  C19  0.020
 66B  plan-1  O27  0.020
 66B  plan-1  C18  0.020
 66B  plan-2  O25  0.020
 66B  plan-2  C24  0.020
 66B  plan-2  O26  0.020
 66B  plan-2  C23  0.020
 66B  plan-3  C8   0.020
 66B  plan-3  C7   0.020
 66B  plan-3  C6   0.020
 66B  plan-3  C5   0.020
 66B  plan-3  H28  0.020
 66B  plan-3  H29  0.020
 66B  plan-4  C11  0.020
 66B  plan-4  C10  0.020
 66B  plan-4  C9   0.020
 66B  plan-4  C8   0.020
 66B  plan-4  H24  0.020
 66B  plan-4  H25  0.020
 66B  plan-5  C5   0.020
 66B  plan-5  C4   0.020
 66B  plan-5  C3   0.020
 66B  plan-5  C2   0.020
 66B  plan-5  H32  0.020
 66B  plan-5  H33  0.020
 66B  plan-6  C14  0.020
 66B  plan-6  C13  0.020
 66B  plan-6  C12  0.020
 66B  plan-6  C11  0.020
 66B  plan-6  H20  0.020
 66B  plan-6  H21  0.020
 66B  plan-7  C18  0.020
 66B  plan-7  C17  0.020
 66B  plan-7  C16  0.020
 66B  plan-7  C15  0.020
 66B  plan-7  H12  0.020
 66B  plan-7  H14  0.020

