# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:08:21 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: (6~{R},8~{S},9~{S})-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@@H](CC(C)(O)O)[C@@H](CO)C[C@H](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
 8TU  8TU  '(6~{R},8~{S},9~{S})-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic acid'  ligand  53  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8TU
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
 8TU  C2   C  C      0   0.409  -6.9036  -0.9248  -0.2835
 8TU  C12  C  CH2    0  -0.138   2.1369   2.6924   0.3490
 8TU  C22  C  CH3    0  -0.659   6.8934   0.9590  -0.4943
 8TU  O1   O  OC    -1  -0.635  -7.9940  -0.7922   0.3130
 8TU  O3   O  O      0  -0.611  -6.7233  -1.5272  -1.3606
 8TU  C4   C  CH2    0  -0.580  -5.6818  -0.2909   0.4025
 8TU  C5   C  CH2    0  -0.402  -4.3947  -0.2616  -0.4034
 8TU  C6   C  CH2    0  -0.411  -3.2355   0.3659   0.3622
 8TU  C7   C  CH2    0  -0.431  -1.9334   0.3770  -0.4269
 8TU  C8   C  CH1    0   0.057  -0.7392   0.9367   0.3450
 8TU  O9   O  OH1    0  -0.695  -0.4859   0.1755   1.5116
 8TU  C10  C  CH2    0  -0.480   0.4823   1.0264  -0.5825
 8TU  C11  C  CH1    0  -0.247   1.8528   1.2146   0.0885
 8TU  C14  C  CH1    0  -0.226   2.9884   0.5934  -0.7618
 8TU  C15  C  CH2    0  -0.505   2.8418  -0.9141  -1.0563
 8TU  C16  C  CT     0   0.474   2.6091  -1.9359   0.0700
 8TU  C17  C  CH3    0  -0.707   3.4363  -1.7188   1.3273
 8TU  O19  O  OH1    0  -0.680   1.2532  -1.9578   0.4918
 8TU  O18  O  OH1    0  -0.672   2.9226  -3.1754  -0.5144
 8TU  C20  C  CH2    0  -0.429   4.3838   0.9793  -0.2313
 8TU  C21  C  CH2    0  -0.439   5.5747   0.3403  -0.9393
 8TU  H2   H  HCH2   0   0.180   2.3374   3.1896  -0.6131
 8TU  H3   H  HCH3   0   0.216   7.0376   0.8409   0.5815
 8TU  H4   H  HCH3   0   0.227   7.7428   0.4924  -0.9943
 8TU  H5   H  HCH3   0   0.217   6.9250   2.0279  -0.7129
 8TU  H7   H  HCH2   0   0.211  -5.9500   0.7259   0.7105
 8TU  H8   H  HCH2   0   0.217  -5.5072  -0.8299   1.3425
 8TU  H9   H  HCH2   0   0.200  -4.1210  -1.2780  -0.7006
 8TU  H10  H  HCH2   0   0.198  -4.5549   0.2884  -1.3367
 8TU  H11  H  HCH2   0   0.200  -3.4975   1.3919   0.6455
 8TU  H12  H  HCH2   0   0.205  -3.0862  -0.1767   1.3008
 8TU  H13  H  HCH2   0   0.198  -1.6943  -0.6417  -0.7594
 8TU  H14  H  HCH2   0   0.209  -2.0666   0.9663  -1.3412
 8TU  H15  H  HCH1   0   0.207  -0.9984   1.9373   0.6973
 8TU  H16  H  HOH1   0   0.441   0.0567  -0.5869   1.2638
 8TU  H17  H  HCH2   0   0.216   0.4943   0.1164  -1.1873
 8TU  H18  H  HCH2   0   0.230   0.3129   1.8346  -1.3015
 8TU  H19  H  HCH1   0   0.220   1.8462   0.7133   1.0602
 8TU  H20  H  HOH1   0   0.451   1.2765   4.2085   1.1869
 8TU  H21  H  HCH1   0   0.220   2.9148   1.0556  -1.7560
 8TU  H22  H  HCH2   0   0.246   2.0396  -1.0575  -1.7866
 8TU  H23  H  HCH2   0   0.256   3.7427  -1.2245  -1.5865
 8TU  H24  H  HCH3   0   0.240   3.1772  -0.7940   1.8391
 8TU  H25  H  HCH3   0   0.246   3.2763  -2.5405   2.0294
 8TU  H26  H  HCH3   0   0.240   4.4976  -1.6891   1.0835
 8TU  H27  H  HOH1   0   0.450   0.7085  -2.1830  -0.2731
 8TU  H28  H  HOH1   0   0.448   2.8400  -3.8642   0.1563
 8TU  H29  H  HCH2   0   0.228   4.4981   2.0611  -0.3386
 8TU  H30  H  HCH2   0   0.217   4.4609   0.7798   0.8419
 8TU  H31  H  HCH2   0   0.216   5.4632   0.4510  -2.0229
 8TU  H32  H  HCH2   0   0.217   5.6106  -0.7345  -0.7448
 8TU  O13  O  OH1    0  -0.667   1.0453   3.2919   1.0123
 8TU  H1   H  HCH2   0   0.205   3.0427   2.7942   0.9561

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
 8TU  C21  C20  single  1.526  0.020  1.526
 8TU  C21  C22  single  1.523  0.020  1.523
 8TU  C20  C14  single  1.542  0.020  1.542
 8TU  O13  C12  single  1.411  0.020  1.411
 8TU  C12  C11  single  1.527  0.020  1.527
 8TU  C15  C14  single  1.543  0.020  1.543
 8TU  C15  C16  single  1.538  0.020  1.538
 8TU  C14  C11  single  1.549  0.020  1.549
 8TU  C11  C10  single  1.537  0.020  1.537
 8TU  O18  C16  single  1.406  0.020  1.406
 8TU  O9   C8   single  1.416  0.020  1.416
 8TU  C16  C17  single  1.521  0.020  1.521
 8TU  C16  O19  single  1.420  0.020  1.420
 8TU  C10  C8   single  1.536  0.020  1.536
 8TU  C8   C7   single  1.528  0.020  1.528
 8TU  C7   C6   single  1.523  0.020  1.523
 8TU  C6   C5   single  1.524  0.020  1.524
 8TU  C5   C4   single  1.519  0.020  1.519
 8TU  O3   C2   deloc   1.247  0.020  1.247
 8TU  C2   O1   deloc   1.250  0.020  1.250
 8TU  C2   C4   single  1.538  0.020  1.538
 8TU  C12  H1   single  0.970  0.020  1.090
 8TU  C12  H2   single  0.970  0.020  1.090
 8TU  C22  H3   single  0.970  0.020  1.090
 8TU  C22  H4   single  0.970  0.020  1.090
 8TU  C22  H5   single  0.970  0.020  1.090
 8TU  C4   H7   single  0.970  0.020  1.090
 8TU  C4   H8   single  0.970  0.020  1.090
 8TU  C5   H9   single  0.970  0.020  1.090
 8TU  C5   H10  single  0.970  0.020  1.090
 8TU  C6   H11  single  0.970  0.020  1.090
 8TU  C6   H12  single  0.970  0.020  1.090
 8TU  C7   H13  single  0.970  0.020  1.090
 8TU  C7   H14  single  0.970  0.020  1.090
 8TU  C8   H15  single  0.970  0.020  1.090
 8TU  O9   H16  single  0.850  0.020  0.980
 8TU  C10  H17  single  0.970  0.020  1.090
 8TU  C10  H18  single  0.970  0.020  1.090
 8TU  C11  H19  single  0.970  0.020  1.090
 8TU  O13  H20  single  0.850  0.020  0.980
 8TU  C14  H21  single  0.970  0.020  1.090
 8TU  C15  H22  single  0.970  0.020  1.090
 8TU  C15  H23  single  0.970  0.020  1.090
 8TU  C17  H24  single  0.970  0.020  1.090
 8TU  C17  H25  single  0.970  0.020  1.090
 8TU  C17  H26  single  0.970  0.020  1.090
 8TU  O19  H27  single  0.850  0.020  0.980
 8TU  O18  H28  single  0.850  0.020  0.980
 8TU  C20  H29  single  0.970  0.020  1.090
 8TU  C20  H30  single  0.970  0.020  1.090
 8TU  C21  H31  single  0.970  0.020  1.090
 8TU  C21  H32  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
 8TU  C4   C2   O3   118.00  3.000
 8TU  C4   C2   O1   115.88  3.000
 8TU  O3   C2   O1   126.12  3.000
 8TU  H2   C12  H1   106.96  3.000
 8TU  H2   C12  O13  111.08  3.000
 8TU  H1   C12  O13  109.86  3.000
 8TU  H2   C12  C11  108.76  3.000
 8TU  H1   C12  C11  109.78  3.000
 8TU  O13  C12  C11  110.33  3.000
 8TU  H5   C22  H4   107.73  3.000
 8TU  H5   C22  H3   107.42  3.000
 8TU  H4   C22  H3   107.62  3.000
 8TU  H5   C22  C21  111.37  3.000
 8TU  H4   C22  C21  111.51  3.000
 8TU  H3   C22  C21  110.99  3.000
 8TU  H8   C4   H7   104.70  3.000
 8TU  H8   C4   C5   109.22  3.000
 8TU  H7   C4   C5   109.79  3.000
 8TU  H8   C4   C2   107.82  3.000
 8TU  H7   C4   C2   108.26  3.000
 8TU  C5   C4   C2   116.39  3.000
 8TU  H10  C5   H9   105.77  3.000
 8TU  H10  C5   C6   109.42  3.000
 8TU  H9   C5   C6   109.18  3.000
 8TU  H10  C5   C4   109.75  3.000
 8TU  H9   C5   C4   109.77  3.000
 8TU  C6   C5   C4   112.70  3.000
 8TU  H12  C6   H11  105.96  3.000
 8TU  H12  C6   C7   109.36  3.000
 8TU  H11  C6   C7   109.36  3.000
 8TU  H12  C6   C5   109.29  3.000
 8TU  H11  C6   C5   109.47  3.000
 8TU  C7   C6   C5   113.15  3.000
 8TU  H14  C7   H13  105.83  3.000
 8TU  H14  C7   C8   108.63  3.000
 8TU  H13  C7   C8   108.82  3.000
 8TU  H14  C7   C6   109.41  3.000
 8TU  H13  C7   C6   109.66  3.000
 8TU  C8   C7   C6   114.15  3.000
 8TU  H15  C8   C10  109.27  3.000
 8TU  H15  C8   O9   105.62  3.000
 8TU  C10  C8   O9   112.74  3.000
 8TU  H15  C8   C7   108.24  3.000
 8TU  C10  C8   C7   109.74  3.000
 8TU  O9   C8   C7   111.05  3.000
 8TU  H16  O9   C8   108.22  3.000
 8TU  H18  C10  H17  104.65  3.000
 8TU  H18  C10  C11  109.52  3.000
 8TU  H17  C10  C11  109.49  3.000
 8TU  H18  C10  C8   108.45  3.000
 8TU  H17  C10  C8   107.12  3.000
 8TU  C11  C10  C8   116.90  3.000
 8TU  H19  C11  C14  107.96  3.000
 8TU  H19  C11  C10  109.05  3.000
 8TU  C14  C11  C10  111.40  3.000
 8TU  H19  C11  C12  107.05  3.000
 8TU  C10  C11  C12  111.02  3.000
 8TU  C14  C11  C12  110.20  3.000
 8TU  H21  C14  C20  105.47  3.000
 8TU  H21  C14  C15  103.41  3.000
 8TU  C20  C14  C15  113.33  3.000
 8TU  H21  C14  C11  106.20  3.000
 8TU  C15  C14  C11  115.28  3.000
 8TU  C20  C14  C11  111.98  3.000
 8TU  H23  C15  H22  104.11  3.000
 8TU  H23  C15  C16  106.97  3.000
 8TU  H22  C15  C16  106.89  3.000
 8TU  H23  C15  C14  107.00  3.000
 8TU  H22  C15  C14  108.97  3.000
 8TU  C16  C15  C14  121.58  3.000
 8TU  O18  C16  O19  108.83  3.000
 8TU  O19  C16  C17  106.02  3.000
 8TU  O18  C16  C17  110.38  3.000
 8TU  O19  C16  C15  111.85  3.000
 8TU  C17  C16  C15  115.35  3.000
 8TU  O18  C16  C15  104.34  3.000
 8TU  H26  C17  H25  107.88  3.000
 8TU  H26  C17  H24  108.30  3.000
 8TU  H25  C17  H24  107.58  3.000
 8TU  H26  C17  C16  110.42  3.000
 8TU  H25  C17  C16  110.14  3.000
 8TU  H24  C17  C16  112.38  3.000
 8TU  H27  O19  C16  107.87  3.000
 8TU  H28  O18  C16  108.74  3.000
 8TU  H30  C20  H29  105.63  3.000
 8TU  H30  C20  C21  108.89  3.000
 8TU  H29  C20  C21  106.70  3.000
 8TU  H30  C20  C14  110.83  3.000
 8TU  H29  C20  C14  107.97  3.000
 8TU  C21  C20  C14  116.23  3.000
 8TU  H32  C21  H31  106.20  3.000
 8TU  H32  C21  C20  110.79  3.000
 8TU  H31  C21  C20  109.71  3.000
 8TU  H32  C21  C22  108.61  3.000
 8TU  H31  C21  C22  109.65  3.000
 8TU  C20  C21  C22  111.72  3.000
 8TU  H20  O13  C12  107.72  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
 8TU  Var_01  C6   C5   C4   C2   -179.21  30.0  1
 8TU  Var_02  C14  C20  C21  C22   170.60  30.0  3
 8TU  Var_03  C5   C4   C2   O1   -171.17  30.0  3
 8TU  Var_04  C7   C6   C5   C4    178.93  30.0  1
 8TU  Var_05  C8   C7   C6   C5   -177.07  30.0  1
 8TU  Var_06  O18  C16  C15  C14  -163.15  30.0  3
 8TU  Var_07  H24  C17  C16  C15    65.46  30.0  3
 8TU  Var_08  H3   C22  C21  C20    59.40  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
 8TU  chir_01  C8   O9   C10  C7   negativ
 8TU  chir_02  C11  C10  C14  C12  negativ
 8TU  chir_03  C14  C20  C15  C11  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
 8TU  plan-1  C2  0.020
 8TU  plan-1  O1  0.020
 8TU  plan-1  O3  0.020
 8TU  plan-1  C4  0.020

