# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 15 15:25:54 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)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
 LTB  LTB  '(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid'  ligand  56  24  .  2021-08-13  2021-08-13  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LTB
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
 LTB  O1    O  O     0  -0.446   5.4282  -3.8836  -1.1355
 LTB  C1    C  C     0   0.551   5.2824  -3.8513   0.0612
 LTB  O2    O  OH1   0  -0.598   5.3956  -4.9301   0.8320
 LTB  C2    C  CH2   0  -0.582   4.9521  -2.6237   0.8634
 LTB  C3    C  CH2   0  -0.418   4.8460  -1.3577   0.0294
 LTB  C4    C  CH2   0  -0.454   4.5112  -0.1527   0.9001
 LTB  C5    C  CH1   0  -0.025   4.3434   1.1429   0.1066
 LTB  O3    O  OH1   0  -0.665   5.4948   1.4606  -0.6546
 LTB  C6    C  C1    0  -0.246   3.9852   2.2745   1.0261
 LTB  C7    C  C1    0  -0.243   2.7940   2.8755   1.1418
 LTB  C8    C  C1    0  -0.272   1.5994   2.5706   0.3825
 LTB  C9    C  C1    0  -0.241   0.4201   3.1849   0.5824
 LTB  C10   C  C1    0  -0.245  -0.7734   2.8808  -0.1768
 LTB  C11   C  C1    0  -0.247  -1.9681   3.4422   0.0357
 LTB  C12   C  CH1   0  -0.006  -3.1987   3.0996  -0.7490
 LTB  C20   C  CH3   0  -0.662  -5.1633  -5.1886   1.2012
 LTB  O12   O  OH1   0  -0.664  -3.7785   4.2525  -1.3282
 LTB  C19   C  CH2   0  -0.419  -5.8968  -3.8639   1.0444
 LTB  C18   C  CH2   0  -0.407  -5.1315  -2.8618   0.1897
 LTB  C17   C  CH2   0  -0.413  -5.8466  -1.5251   0.0430
 LTB  C16   C  CH2   0  -0.490  -5.0808  -0.5378  -0.8383
 LTB  C15   C  C1    0  -0.204  -5.8194   0.7492  -1.0292
 LTB  C13   C  CH2   0  -0.552  -4.2004   2.3202   0.1140
 LTB  H2    H  HOH1  0   0.478   5.6120  -5.7025   0.2888
 LTB  H21C  H  HCH2  0   0.277   4.0164  -2.8125   1.4000
 LTB  H22C  H  HCH2  0   0.276   5.7147  -2.5096   1.6401
 LTB  H31C  H  HCH2  0   0.232   5.7834  -1.1860  -0.5019
 LTB  H32C  H  HCH2  0   0.229   4.0710  -1.4790  -0.7325
 LTB  H41C  H  HCH2  0   0.234   3.5786  -0.3411   1.4403
 LTB  H42C  H  HCH2  0   0.226   5.2835  -0.0145   1.6665
 LTB  H5    H  HCH1  0   0.237   3.5510   0.9882  -0.6304
 LTB  H3    H  HOH1  0   0.443   6.2433   1.5413  -0.0530
 LTB  H6    H  H     0   0.252   4.7878   2.6122   1.6774
 LTB  H7    H  H     0   0.247   2.6968   3.6686   1.8773
 LTB  H8    H  H     0   0.254   1.6578   1.8061  -0.3856
 LTB  H9    H  H     0   0.249   0.3397   3.9512   1.3493
 LTB  H10   H  H     0   0.246  -0.6723   2.1382  -0.9651
 LTB  H11   H  H     0   0.253  -2.0821   4.1807   0.8279
 LTB  H12   H  HCH1  0   0.243  -2.9112   2.4600  -1.5897
 LTB  HA    H  HOH1  0   0.444  -4.1427   4.7981  -0.6226
 LTB  H131  H  HCH2  0   0.250  -3.6980   1.4279   0.4909
 LTB  H132  H  HCH2  0   0.243  -4.4536   2.9184   0.9978
 LTB  H14   H  H     0   0.232  -6.1155   2.7932  -0.8597
 LTB  H15   H  H     0   0.230  -6.7701   0.6599  -1.5497
 LTB  H161  H  HCH2  0   0.227  -4.0889  -0.3666  -0.4141
 LTB  H162  H  HCH2  0   0.231  -4.9140  -0.9993  -1.8181
 LTB  H171  H  HCH2  0   0.213  -6.8470  -1.6875  -0.3728
 LTB  H172  H  HCH2  0   0.216  -5.9989  -1.0806   1.0318
 LTB  H201  H  HCH3  0   0.216  -4.9728  -5.6510   0.2305
 LTB  H202  H  HCH3  0   0.216  -4.1980  -5.0493   1.6919
 LTB  H203  H  HCH3  0   0.226  -5.7383  -5.8984   1.7970
 LTB  H181  H  HCH2  0   0.208  -4.1406  -2.6949   0.6269
 LTB  H182  H  HCH2  0   0.208  -4.9540  -3.2922  -0.8024
 LTB  H191  H  HCH2  0   0.211  -6.8818  -4.0395   0.6010
 LTB  H192  H  HCH2  0   0.211  -6.0845  -3.4284   2.0309
 LTB  C14   C  C1    0  -0.209  -5.4527   1.9658  -0.6272

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
 LTB  O1   C1    double  1.206  0.020  1.206
 LTB  C1   O2    single  1.331  0.020  1.331
 LTB  C1   C2    single  1.503  0.020  1.503
 LTB  C2   C3    single  1.520  0.020  1.520
 LTB  C3   C4    single  1.524  0.020  1.524
 LTB  C4   C5    single  1.528  0.020  1.528
 LTB  C5   O3    single  1.416  0.020  1.416
 LTB  C5   C6    single  1.501  0.020  1.501
 LTB  C6   C7    double  1.339  0.020  1.339
 LTB  C7   C8    single  1.448  0.020  1.448
 LTB  C8   C9    double  1.345  0.020  1.345
 LTB  C9   C10   single  1.447  0.020  1.447
 LTB  C10  C11   double  1.337  0.020  1.337
 LTB  C11  C12   single  1.499  0.020  1.499
 LTB  C12  O12   single  1.414  0.020  1.414
 LTB  C12  C13   single  1.535  0.020  1.535
 LTB  C13  C14   single  1.498  0.020  1.498
 LTB  C14  C15   double  1.333  0.020  1.333
 LTB  C15  C16   single  1.496  0.020  1.496
 LTB  C16  C17   single  1.529  0.020  1.529
 LTB  C17  C18   single  1.523  0.020  1.523
 LTB  C18  C19   single  1.523  0.020  1.523
 LTB  C19  C20   single  1.522  0.020  1.522
 LTB  O2   H2    single  0.850  0.020  0.980
 LTB  C2   H21C  single  0.970  0.020  1.090
 LTB  C2   H22C  single  0.970  0.020  1.090
 LTB  C3   H31C  single  0.970  0.020  1.090
 LTB  C3   H32C  single  0.970  0.020  1.090
 LTB  C4   H41C  single  0.970  0.020  1.090
 LTB  C4   H42C  single  0.970  0.020  1.090
 LTB  C5   H5    single  0.970  0.020  1.090
 LTB  O3   H3    single  0.850  0.020  0.980
 LTB  C6   H6    single  0.930  0.020  1.080
 LTB  C7   H7    single  0.930  0.020  1.080
 LTB  C8   H8    single  0.930  0.020  1.080
 LTB  C9   H9    single  0.930  0.020  1.080
 LTB  C10  H10   single  0.930  0.020  1.080
 LTB  C11  H11   single  0.930  0.020  1.080
 LTB  C12  H12   single  0.970  0.020  1.090
 LTB  O12  HA    single  0.850  0.020  0.980
 LTB  C13  H131  single  0.970  0.020  1.090
 LTB  C13  H132  single  0.970  0.020  1.090
 LTB  C14  H14   single  0.930  0.020  1.080
 LTB  C15  H15   single  0.930  0.020  1.080
 LTB  C16  H161  single  0.970  0.020  1.090
 LTB  C16  H162  single  0.970  0.020  1.090
 LTB  C17  H171  single  0.970  0.020  1.090
 LTB  C17  H172  single  0.970  0.020  1.090
 LTB  C18  H181  single  0.970  0.020  1.090
 LTB  C18  H182  single  0.970  0.020  1.090
 LTB  C19  H191  single  0.970  0.020  1.090
 LTB  C19  H192  single  0.970  0.020  1.090
 LTB  C20  H201  single  0.970  0.020  1.090
 LTB  C20  H202  single  0.970  0.020  1.090
 LTB  C20  H203  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
 LTB  C2    C1   O2    111.82  3.000
 LTB  C2    C1   O1    125.31  3.000
 LTB  O2    C1   O1    122.87  3.000
 LTB  H2    O2   C1    109.91  3.000
 LTB  H22C  C2   H21C  105.40  3.000
 LTB  H22C  C2   C3    110.57  3.000
 LTB  H21C  C2   C3    110.67  3.000
 LTB  H22C  C2   C1    108.10  3.000
 LTB  H21C  C2   C1    107.96  3.000
 LTB  C3    C2   C1    113.75  3.000
 LTB  H32C  C3   H31C  106.69  3.000
 LTB  H32C  C3   C4    109.28  3.000
 LTB  H31C  C3   C4    110.03  3.000
 LTB  H32C  C3   C2    109.84  3.000
 LTB  H31C  C3   C2    109.77  3.000
 LTB  C4    C3   C2    111.13  3.000
 LTB  H42C  C4   H41C  106.07  3.000
 LTB  H42C  C4   C5    109.47  3.000
 LTB  H41C  C4   C5    107.99  3.000
 LTB  H42C  C4   C3    110.13  3.000
 LTB  H41C  C4   C3    109.46  3.000
 LTB  C5    C4   C3    113.44  3.000
 LTB  H5    C5   C6    110.28  3.000
 LTB  H5    C5   O3    104.99  3.000
 LTB  C6    C5   O3    110.73  3.000
 LTB  H5    C5   C4    108.04  3.000
 LTB  C6    C5   C4    110.31  3.000
 LTB  O3    C5   C4    112.33  3.000
 LTB  H3    O3   C5    108.34  3.000
 LTB  H6    C6   C7    117.74  3.000
 LTB  H6    C6   C5    115.14  3.000
 LTB  C7    C6   C5    127.11  3.000
 LTB  H7    C7   C8    115.79  3.000
 LTB  H7    C7   C6    117.76  3.000
 LTB  C8    C7   C6    126.44  3.000
 LTB  H8    C8   C9    118.31  3.000
 LTB  H8    C8   C7    118.37  3.000
 LTB  C9    C8   C7    123.32  3.000
 LTB  H9    C9   C10   117.21  3.000
 LTB  H9    C9   C8    119.47  3.000
 LTB  C10   C9   C8    123.32  3.000
 LTB  H10   C10  C11   119.00  3.000
 LTB  H10   C10  C9    116.56  3.000
 LTB  C11   C10  C9    124.43  3.000
 LTB  H11   C11  C12   116.73  3.000
 LTB  H11   C11  C10   119.60  3.000
 LTB  C12   C11  C10   123.66  3.000
 LTB  H12   C12  C13   107.85  3.000
 LTB  H12   C12  O12   105.63  3.000
 LTB  C13   C12  O12   112.12  3.000
 LTB  H12   C12  C11   108.66  3.000
 LTB  C13   C12  C11   110.95  3.000
 LTB  O12   C12  C11   111.38  3.000
 LTB  H203  C20  H202  107.67  3.000
 LTB  H203  C20  H201  107.58  3.000
 LTB  H202  C20  H201  107.42  3.000
 LTB  H203  C20  C19   111.63  3.000
 LTB  H202  C20  C19   111.17  3.000
 LTB  H201  C20  C19   111.17  3.000
 LTB  HA    O12  C12   108.46  3.000
 LTB  H192  C19  H191  105.94  3.000
 LTB  H192  C19  C18   109.28  3.000
 LTB  H191  C19  C18   109.29  3.000
 LTB  H192  C19  C20   109.64  3.000
 LTB  H191  C19  C20   109.62  3.000
 LTB  C18   C19  C20   112.84  3.000
 LTB  H182  C18  H181  105.93  3.000
 LTB  H182  C18  C17   109.48  3.000
 LTB  H181  C18  C17   109.23  3.000
 LTB  H182  C18  C19   109.33  3.000
 LTB  H181  C18  C19   109.31  3.000
 LTB  C17   C18  C19   113.30  3.000
 LTB  H172  C17  H171  106.02  3.000
 LTB  H172  C17  C16   109.15  3.000
 LTB  H171  C17  C16   109.53  3.000
 LTB  H172  C17  C18   109.55  3.000
 LTB  H171  C17  C18   109.59  3.000
 LTB  C16   C17  C18   112.77  3.000
 LTB  H162  C16  H161  105.97  3.000
 LTB  H162  C16  C15   108.87  3.000
 LTB  H161  C16  C15   111.28  3.000
 LTB  H162  C16  C17   108.64  3.000
 LTB  H161  C16  C17   109.40  3.000
 LTB  C15   C16  C17   112.44  3.000
 LTB  H15   C15  C14   117.37  3.000
 LTB  H15   C15  C16   114.96  3.000
 LTB  C14   C15  C16   127.66  3.000
 LTB  H132  C13  H131  105.91  3.000
 LTB  H132  C13  C14   109.56  3.000
 LTB  H131  C13  C14   111.25  3.000
 LTB  H132  C13  C12   109.07  3.000
 LTB  H131  C13  C12   108.00  3.000
 LTB  C14   C13  C12   112.80  3.000
 LTB  H14   C14  C13   115.86  3.000
 LTB  H14   C14  C15   117.60  3.000
 LTB  C13   C14  C15   126.54  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
 LTB  CONST_01  H2    O2   C1   O1      0.00   0.0  0
 LTB  Var_01    C8    C7   C6   C5     -1.07   0.0  2
 LTB  Var_02    C10   C9   C8   C7    179.96   0.0  2
 LTB  Var_03    C12   C11  C10  C9   -179.09   0.0  2
 LTB  Var_04    C13   C14  C15  C16     0.09   0.0  2
 LTB  Var_05    C3    C2   C1   O1     -1.63  30.0  3
 LTB  Var_06    C4    C3   C2   C1   -179.95  30.0  3
 LTB  Var_07    C5    C4   C3   C2   -177.98  30.0  3
 LTB  Var_08    C9    C8   C7   C6    177.64  30.0  2
 LTB  Var_09    C11   C10  C9   C8    177.44  30.0  2
 LTB  Var_10    C15   C14  C13  C12   109.14  30.0  3
 LTB  Var_11    C17   C18  C19  C20  -179.15  30.0  1
 LTB  Var_12    C16   C17  C18  C19  -178.93  30.0  1
 LTB  Var_13    C15   C16  C17  C18   177.34  30.0  2
 LTB  Var_14    C14   C15  C16  C17   115.95  30.0  1
 LTB  Var_15    H201  C20  C19  C18   -58.58  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
 LTB  chir_01  C5   C4   O3   C6   positiv
 LTB  chir_02  C12  C11  O12  C13  positiv

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
 LTB  plan-1  O1   0.020
 LTB  plan-1  C1   0.020
 LTB  plan-1  O2   0.020
 LTB  plan-1  C2   0.020
 LTB  plan-1  H2   0.020
 LTB  plan-2  C5   0.020
 LTB  plan-2  C6   0.020
 LTB  plan-2  C7   0.020
 LTB  plan-2  C8   0.020
 LTB  plan-2  H6   0.020
 LTB  plan-2  H7   0.020
 LTB  plan-3  C7   0.020
 LTB  plan-3  C8   0.020
 LTB  plan-3  C9   0.020
 LTB  plan-3  C10  0.020
 LTB  plan-3  H8   0.020
 LTB  plan-3  H9   0.020
 LTB  plan-4  C9   0.020
 LTB  plan-4  C10  0.020
 LTB  plan-4  C11  0.020
 LTB  plan-4  C12  0.020
 LTB  plan-4  H10  0.020
 LTB  plan-4  H11  0.020
 LTB  plan-5  C16  0.020
 LTB  plan-5  C15  0.020
 LTB  plan-5  C13  0.020
 LTB  plan-5  H14  0.020
 LTB  plan-5  H15  0.020
 LTB  plan-5  C14  0.020

