# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 13:35:35 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: (5Z,8Z,11Z,14Z,17R,18R)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](O)[C@H](O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(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
 7MS  7MS  '(5Z,8Z,11Z,14Z,17R,18R)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid'  ligand  55  24  .  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_7MS
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
 7MS  C1   C  CH3    0  -0.663   -9.5728   1.6229  -1.7644
 7MS  C2   C  CH2    0  -0.460   -8.8678   0.3417  -1.3406
 7MS  C3   C  CH1    0   0.026   -7.7013   0.5838  -0.3885
 7MS  C4   C  CH1    0   0.031   -6.9055  -0.6963  -0.1058
 7MS  C5   C  CH2    0  -0.535   -5.6717  -0.4185   0.7578
 7MS  C6   C  C1     0  -0.203   -4.8015  -1.6239   0.9238
 7MS  C7   C  C1     0  -0.210   -3.5069  -1.7336   0.6286
 7MS  C8   C  CH2    0  -0.577   -2.5977  -0.6709   0.0814
 7MS  C9   C  C1     0  -0.200   -1.6364  -0.2028   1.1361
 7MS  C10  C  C1     0  -0.208   -0.3060  -0.2553   1.1067
 7MS  C11  C  CH2    0  -0.580    0.5656  -0.7565  -0.0091
 7MS  C12  C  C1     0  -0.205    1.2374   0.3985  -0.6949
 7MS  C13  C  C1     0  -0.201    2.5308   0.7154  -0.6785
 7MS  O4   O  OC    -1  -0.634   10.4541   2.7737   1.6331
 7MS  C20  C  C      0   0.410    9.9131   1.7813   1.0999
 7MS  O3   O  O      0  -0.609   10.3920   0.6325   1.0274
 7MS  C19  C  CH2    0  -0.581    8.5279   2.0267   0.4763
 7MS  C18  C  CH2    0  -0.404    7.8387   0.8114  -0.1202
 7MS  C17  C  CH2    0  -0.487    6.4787   1.1585  -0.7299
 7MS  C16  C  C1     0  -0.201    5.8102  -0.0293  -1.3460
 7MS  C15  C  C1     0  -0.217    4.6220  -0.5450  -1.0341
 7MS  C14  C  CH2    0  -0.578    3.6525  -0.0251  -0.0089
 7MS  O2   O  OH1    0  -0.669   -7.7136  -1.7143   0.4516
 7MS  H1   H  HCH3   0   0.221   -9.9975   2.1531  -0.9121
 7MS  H2   H  HCH3   0   0.218   -8.8844   2.3034  -2.2690
 7MS  H3   H  HCH3   0   0.230  -10.3888   1.4078  -2.4547
 7MS  H4   H  HCH2   0   0.222   -9.5833  -0.3430  -0.8747
 7MS  H5   H  HCH2   0   0.226   -8.4901  -0.1750  -2.2273
 7MS  H6   H  HCH1   0   0.217   -7.0101   1.2868  -0.8688
 7MS  H8   H  HCH1   0   0.228   -6.5664  -1.0829  -1.0727
 7MS  H9   H  HCH2   0   0.242   -5.1155   0.4107   0.3169
 7MS  H10  H  HCH2   0   0.240   -6.0027  -0.0705   1.7432
 7MS  H11  H  H      0   0.234   -5.2918  -2.5012   1.3341
 7MS  H13  H  H      0   0.236   -3.0235  -2.6860   0.8274
 7MS  H15  H  HCH2   0   0.252   -2.0611  -1.0688  -0.7826
 7MS  H16  H  HCH2   0   0.252   -3.1716   0.1855  -0.2811
 7MS  H17  H  H      0   0.239   -2.1048   0.2146   2.0229
 7MS  H18  H  H      0   0.239    0.2328   0.1392   1.9634
 7MS  H19  H  HCH2   0   0.253    1.3021  -1.4543   0.3942
 7MS  H20  H  HCH2   0   0.253   -0.0231  -1.3133  -0.7412
 7MS  H21  H  H      0   0.238    0.5640   1.0555  -1.2381
 7MS  H23  H  H      0   0.238    2.8379   1.6024  -1.2257
 7MS  H26  H  HCH2   0   0.217    7.8828   2.4768   1.2397
 7MS  H27  H  HCH2   0   0.219    8.6354   2.8021  -0.2922
 7MS  H28  H  HCH2   0   0.207    8.4728   0.3609  -0.8888
 7MS  H29  H  HCH2   0   0.209    7.7013   0.0444   0.6467
 7MS  H30  H  HCH2   0   0.225    5.8401   1.6196   0.0273
 7MS  H31  H  HCH2   0   0.226    6.6267   1.9210  -1.5035
 7MS  H32  H  H      0   0.229    6.3810  -0.5221  -2.1295
 7MS  H33  H  H      0   0.234    4.2801  -1.4137  -1.5893
 7MS  H34  H  HCH2   0   0.252    4.1560   0.6468   0.6909
 7MS  H35  H  HCH2   0   0.251    3.2704  -0.8591   0.5831
 7MS  H36  H  HOH1   0   0.440   -7.9161  -1.4778   1.3631
 7MS  O1   O  OH1    0  -0.673   -8.1211   1.2131   0.8096
 7MS  H7   H  HOH1   0   0.442   -8.9242   0.7813   1.1190

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
 7MS  C16  C15  double  1.332  0.020  1.332
 7MS  C16  C17  single  1.496  0.020  1.496
 7MS  C15  C14  single  1.504  0.020  1.504
 7MS  C17  C18  single  1.530  0.020  1.530
 7MS  C14  C13  single  1.502  0.020  1.502
 7MS  C18  C19  single  1.519  0.020  1.519
 7MS  O3   C20  deloc   1.247  0.020  1.247
 7MS  C13  C12  double  1.332  0.020  1.332
 7MS  C19  C20  single  1.539  0.020  1.539
 7MS  C20  O4   deloc   1.250  0.020  1.250
 7MS  C12  C11  single  1.502  0.020  1.502
 7MS  C11  C10  single  1.502  0.020  1.502
 7MS  C10  C9   double  1.332  0.020  1.332
 7MS  C7   C8   single  1.502  0.020  1.502
 7MS  C7   C6   double  1.332  0.020  1.332
 7MS  C9   C8   single  1.502  0.020  1.502
 7MS  C6   C5   single  1.496  0.020  1.496
 7MS  C5   C4   single  1.531  0.020  1.531
 7MS  C4   C3   single  1.534  0.020  1.534
 7MS  C4   O2   single  1.414  0.020  1.414
 7MS  C3   C2   single  1.525  0.020  1.525
 7MS  C2   C1   single  1.523  0.020  1.523
 7MS  C1   H1   single  0.970  0.020  1.090
 7MS  C1   H2   single  0.970  0.020  1.090
 7MS  C1   H3   single  0.970  0.020  1.090
 7MS  C2   H4   single  0.970  0.020  1.090
 7MS  C2   H5   single  0.970  0.020  1.090
 7MS  C3   H6   single  0.970  0.020  1.090
 7MS  C4   H8   single  0.970  0.020  1.090
 7MS  C5   H9   single  0.970  0.020  1.090
 7MS  C5   H10  single  0.970  0.020  1.090
 7MS  C6   H11  single  0.930  0.020  1.080
 7MS  C7   H13  single  0.930  0.020  1.080
 7MS  C8   H15  single  0.970  0.020  1.090
 7MS  C8   H16  single  0.970  0.020  1.090
 7MS  C9   H17  single  0.930  0.020  1.080
 7MS  C10  H18  single  0.930  0.020  1.080
 7MS  C11  H19  single  0.970  0.020  1.090
 7MS  C11  H20  single  0.970  0.020  1.090
 7MS  C12  H21  single  0.930  0.020  1.080
 7MS  C13  H23  single  0.930  0.020  1.080
 7MS  C19  H26  single  0.970  0.020  1.090
 7MS  C19  H27  single  0.970  0.020  1.090
 7MS  C18  H28  single  0.970  0.020  1.090
 7MS  C18  H29  single  0.970  0.020  1.090
 7MS  C17  H30  single  0.970  0.020  1.090
 7MS  C17  H31  single  0.970  0.020  1.090
 7MS  C16  H32  single  0.930  0.020  1.080
 7MS  C15  H33  single  0.930  0.020  1.080
 7MS  C14  H34  single  0.970  0.020  1.090
 7MS  C14  H35  single  0.970  0.020  1.090
 7MS  O2   H36  single  0.850  0.020  0.980
 7MS  C3   O1   single  1.417  0.020  1.417
 7MS  O1   H7   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
 7MS  H3   C1   H2   107.59  3.000
 7MS  H3   C1   H1   107.43  3.000
 7MS  H2   C1   H1   107.69  3.000
 7MS  H3   C1   C2   110.91  3.000
 7MS  H2   C1   C2   111.18  3.000
 7MS  H1   C1   C2   111.85  3.000
 7MS  H5   C2   H4   105.98  3.000
 7MS  H5   C2   C3   108.49  3.000
 7MS  H4   C2   C3   109.49  3.000
 7MS  H5   C2   C1   109.38  3.000
 7MS  H4   C2   C1   110.01  3.000
 7MS  C3   C2   C1   113.23  3.000
 7MS  O1   C3   H6   105.80  3.000
 7MS  O1   C3   C4   111.63  3.000
 7MS  H6   C3   C4   106.78  3.000
 7MS  O1   C3   C2   111.83  3.000
 7MS  H6   C3   C2   108.08  3.000
 7MS  C4   C3   C2   112.30  3.000
 7MS  H8   C4   O2   105.71  3.000
 7MS  H8   C4   C5   108.21  3.000
 7MS  O2   C4   C5   111.64  3.000
 7MS  H8   C4   C3   107.01  3.000
 7MS  O2   C4   C3   112.14  3.000
 7MS  C5   C4   C3   111.75  3.000
 7MS  H10  C5   H9   106.01  3.000
 7MS  H10  C5   C6   109.37  3.000
 7MS  H9   C5   C6   111.13  3.000
 7MS  H10  C5   C4   108.74  3.000
 7MS  H9   C5   C4   108.70  3.000
 7MS  C6   C5   C4   112.65  3.000
 7MS  H11  C6   C7   117.14  3.000
 7MS  H11  C6   C5   115.49  3.000
 7MS  C7   C6   C5   127.37  3.000
 7MS  H13  C7   C8   114.69  3.000
 7MS  H13  C7   C6   117.64  3.000
 7MS  C8   C7   C6   127.64  3.000
 7MS  H16  C8   H15  106.33  3.000
 7MS  H16  C8   C9   108.96  3.000
 7MS  H15  C8   C9   110.77  3.000
 7MS  H16  C8   C7   110.95  3.000
 7MS  H15  C8   C7   109.14  3.000
 7MS  C9   C8   C7   110.62  3.000
 7MS  H17  C9   C10  117.64  3.000
 7MS  H17  C9   C8   114.65  3.000
 7MS  C10  C9   C8   127.71  3.000
 7MS  H18  C10  C11  114.79  3.000
 7MS  H18  C10  C9   117.63  3.000
 7MS  C11  C10  C9   127.54  3.000
 7MS  H20  C11  H19  106.59  3.000
 7MS  H20  C11  C12  109.09  3.000
 7MS  H19  C11  C12  111.00  3.000
 7MS  H20  C11  C10  110.81  3.000
 7MS  H19  C11  C10  109.29  3.000
 7MS  C12  C11  C10  110.01  3.000
 7MS  H21  C12  C13  117.66  3.000
 7MS  H21  C12  C11  114.59  3.000
 7MS  C13  C12  C11  127.72  3.000
 7MS  H23  C13  C14  114.58  3.000
 7MS  H23  C13  C12  117.56  3.000
 7MS  C14  C13  C12  127.85  3.000
 7MS  C19  C20  O3   117.98  3.000
 7MS  C19  C20  O4   115.85  3.000
 7MS  O3   C20  O4   126.17  3.000
 7MS  H27  C19  H26  104.79  3.000
 7MS  H27  C19  C18  109.57  3.000
 7MS  H26  C19  C18  109.57  3.000
 7MS  H27  C19  C20  107.97  3.000
 7MS  H26  C19  C20  108.24  3.000
 7MS  C18  C19  C20  116.10  3.000
 7MS  H29  C18  H28  106.07  3.000
 7MS  H29  C18  C17  109.08  3.000
 7MS  H28  C18  C17  109.19  3.000
 7MS  H29  C18  C19  110.05  3.000
 7MS  H28  C18  C19  110.03  3.000
 7MS  C17  C18  C19  112.22  3.000
 7MS  H31  C17  H30  105.93  3.000
 7MS  H31  C17  C16  108.78  3.000
 7MS  H30  C17  C16  111.06  3.000
 7MS  H31  C17  C18  108.60  3.000
 7MS  H30  C17  C18  109.82  3.000
 7MS  C16  C17  C18  112.40  3.000
 7MS  H32  C16  C15  117.47  3.000
 7MS  H32  C16  C17  114.97  3.000
 7MS  C15  C16  C17  127.55  3.000
 7MS  H33  C15  C14  114.97  3.000
 7MS  H33  C15  C16  118.07  3.000
 7MS  C14  C15  C16  126.92  3.000
 7MS  H35  C14  H34  106.48  3.000
 7MS  H35  C14  C15  109.34  3.000
 7MS  H34  C14  C15  110.62  3.000
 7MS  H35  C14  C13  110.92  3.000
 7MS  H34  C14  C13  109.05  3.000
 7MS  C15  C14  C13  110.37  3.000
 7MS  H36  O2   C4   108.44  3.000
 7MS  H7   O1   C3   108.64  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
 7MS  Var_01  C8   C7   C6   C5      1.21   0.0  2
 7MS  Var_02  C11  C10  C9   C8      2.13   0.0  2
 7MS  Var_03  C14  C13  C12  C11     2.21   0.0  2
 7MS  Var_04  C14  C15  C16  C17     1.89   0.0  2
 7MS  Var_05  C7   C6   C5   C4    123.91  30.0  1
 7MS  Var_06  C9   C8   C7   C6    107.72  30.0  3
 7MS  Var_07  C10  C9   C8   C7    119.93  30.0  1
 7MS  Var_08  C12  C11  C10  C9    107.02  30.0  1
 7MS  Var_09  C13  C12  C11  C10   110.95  30.0  1
 7MS  Var_10  C15  C14  C13  C12   115.77  30.0  1
 7MS  Var_11  C16  C15  C14  C13   102.47  30.0  1
 7MS  Var_12  C18  C19  C20  O4   -177.44  30.0  2
 7MS  Var_13  C17  C18  C19  C20  -179.28  30.0  2
 7MS  Var_14  C16  C17  C18  C19   178.70  30.0  2
 7MS  Var_15  C15  C16  C17  C18   121.16  30.0  2
 7MS  Var_16  H1   C1   C2   C3    -60.95  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
 7MS  chir_01  C3  C4  C2  O1  negativ
 7MS  chir_02  C4  O2  C3  C5  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
 7MS  plan-1  O4   0.020
 7MS  plan-1  C20  0.020
 7MS  plan-1  O3   0.020
 7MS  plan-1  C19  0.020
 7MS  plan-2  C17  0.020
 7MS  plan-2  C16  0.020
 7MS  plan-2  C15  0.020
 7MS  plan-2  C14  0.020
 7MS  plan-2  H32  0.020
 7MS  plan-2  H33  0.020
 7MS  plan-3  C11  0.020
 7MS  plan-3  C12  0.020
 7MS  plan-3  C13  0.020
 7MS  plan-3  C14  0.020
 7MS  plan-3  H21  0.020
 7MS  plan-3  H23  0.020
 7MS  plan-4  C8   0.020
 7MS  plan-4  C9   0.020
 7MS  plan-4  C10  0.020
 7MS  plan-4  C11  0.020
 7MS  plan-4  H17  0.020
 7MS  plan-4  H18  0.020
 7MS  plan-5  C5   0.020
 7MS  plan-5  C6   0.020
 7MS  plan-5  C7   0.020
 7MS  plan-5  C8   0.020
 7MS  plan-5  H11  0.020
 7MS  plan-5  H13  0.020

