# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 09:27:55 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: (6R)-1,6-anhydro-2-O-heptyl-6-(hydroxymethyl)-D-galactitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCO[C@H]1CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
#
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
 51C  51C  (6R)-1,6-anhydro-2-O-heptyl-6-(hydroxymethyl)-D-galactitol  ligand  48  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_51C
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
 51C  O3   O  OH1   0  -0.671  -5.1234   0.9464  -0.8636
 51C  C4   C  CH2   0  -0.424   3.9803  -0.2021  -0.3817
 51C  C5   C  CH2   0  -0.462   2.7793   0.0562   0.5195
 51C  O4   O  OH1   0  -0.666  -2.6775   2.5356  -1.0792
 51C  C6   C  CH2   0  -0.133   1.4697  -0.0121  -0.2389
 51C  C7   C  CH1   0   0.014  -0.8713   0.2090   0.0711
 51C  C8   C  CH2   0  -0.206  -1.3924  -1.2066   0.3594
 51C  C9   C  CH1   0  -0.022  -3.7480  -0.8586   0.1347
 51C  O5   O  OH1   0  -0.659  -0.9844   2.4297   0.9321
 51C  C10  C  CH2   0  -0.168  -4.9433  -1.7540  -0.1325
 51C  C11  C  CH1   0  -0.012  -3.8107   0.4512  -0.6741
 51C  C12  C  CH1   0  -0.020  -3.0301   1.6211  -0.0658
 51C  C13  C  CH1   0   0.037  -1.7572   1.2750   0.7289
 51C  O2   O  OH1   0  -0.668  -4.7759  -2.9483   0.5936
 51C  O1   O  O2    0  -0.484  -2.5929  -1.5626  -0.2697
 51C  O    O  O2    0  -0.497   0.4121   0.2893   0.6442
 51C  C3   C  CH2   0  -0.410   5.3032  -0.1515   0.3726
 51C  C2   C  CH2   0  -0.406   6.5161  -0.3771  -0.5203
 51C  C1   C  CH2   0  -0.419   7.8369  -0.3337   0.2389
 51C  C    C  CH3   0  -0.663   9.0454  -0.5455  -0.6621
 51C  H25  H  HOH1  0   0.461  -5.5221   0.4971  -1.6146
 51C  H15  H  HCH2  0   0.213   3.8766  -1.1798  -0.8649
 51C  H14  H  HCH2  0   0.213   3.9962   0.5365  -1.1906
 51C  H17  H  HCH2  0   0.221   2.7656  -0.6755   1.3335
 51C  H16  H  HCH2  0   0.221   2.8756   1.0430   0.9828
 51C  H26  H  HOH1  0   0.450  -3.4878   2.8004  -1.5270
 51C  H19  H  HCH2  0   0.199   1.4805   0.7017  -1.0750
 51C  H18  H  HCH2  0   0.195   1.3508  -1.0122  -0.6800
 51C  H    H  HCH1  0   0.223  -0.8184   0.3812  -1.0142
 51C  H21  H  HCH2  0   0.240  -0.6497  -1.9278   0.0110
 51C  H20  H  HCH2  0   0.207  -1.4749  -1.3233   1.4499
 51C  H1   H  HCH1  0   0.223  -3.7160  -0.6582   1.2174
 51C  H27  H  HOH1  0   0.448  -1.5664   3.1338   1.2357
 51C  H23  H  HCH2  0   0.213  -5.8487  -1.2228   0.1760
 51C  H22  H  HCH2  0   0.193  -5.0292  -1.9465  -1.2128
 51C  H2   H  HCH1  0   0.228  -3.3585   0.2159  -1.6468
 51C  H3   H  HCH1  0   0.222  -3.7093   2.1013   0.6582
 51C  H4   H  HCH1  0   0.208  -2.0909   0.8751   1.6990
 51C  H24  H  HOH1  0   0.456  -5.6125  -3.4214   0.5802
 51C  H12  H  HCH2  0   0.208   5.3966   0.8188   0.8729
 51C  H13  H  HCH2  0   0.209   5.2934  -0.9027   1.1702
 51C  H10  H  HCH2  0   0.206   6.4223  -1.3443  -1.0271
 51C  H11  H  HCH2  0   0.206   6.5302   0.3790  -1.3134
 51C  H8   H  HCH2  0   0.210   7.9258   0.6285   0.7532
 51C  H9   H  HCH2  0   0.210   7.8273  -1.0960   1.0242
 51C  H7   H  HCH3  0   0.216   9.1033   0.2245  -1.4339
 51C  H5   H  HCH3  0   0.226   9.9783  -0.5175  -0.0976
 51C  H6   H  HCH3  0   0.215   8.9959  -1.5122  -1.1672

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
 51C  C    C1   single  1.522  0.020  1.522
 51C  C1   C2   single  1.524  0.020  1.524
 51C  C2   C3   single  1.523  0.020  1.523
 51C  C3   C4   single  1.524  0.020  1.524
 51C  C4   C5   single  1.524  0.020  1.524
 51C  C5   C6   single  1.515  0.020  1.515
 51C  C6   O    single  1.410  0.020  1.410
 51C  O    C7   single  1.408  0.020  1.408
 51C  C7   C8   single  1.536  0.020  1.536
 51C  C7   C13  single  1.534  0.020  1.534
 51C  C8   O1   single  1.401  0.020  1.401
 51C  C9   O1   single  1.412  0.020  1.412
 51C  C9   C10  single  1.517  0.020  1.517
 51C  C9   C11  single  1.541  0.020  1.541
 51C  C13  C12  single  1.540  0.020  1.540
 51C  C13  O5   single  1.404  0.020  1.404
 51C  C12  C11  single  1.532  0.020  1.532
 51C  C12  O4   single  1.410  0.020  1.410
 51C  C10  O2   single  1.408  0.020  1.408
 51C  C11  O3   single  1.416  0.020  1.416
 51C  O3   H25  single  0.850  0.020  0.980
 51C  C4   H15  single  0.970  0.020  1.090
 51C  C4   H14  single  0.970  0.020  1.090
 51C  C5   H17  single  0.970  0.020  1.090
 51C  C5   H16  single  0.970  0.020  1.090
 51C  O4   H26  single  0.850  0.020  0.980
 51C  C6   H19  single  0.970  0.020  1.090
 51C  C6   H18  single  0.970  0.020  1.090
 51C  C7   H    single  0.970  0.020  1.090
 51C  C8   H21  single  0.970  0.020  1.090
 51C  C8   H20  single  0.970  0.020  1.090
 51C  C9   H1   single  0.970  0.020  1.090
 51C  O5   H27  single  0.850  0.020  0.980
 51C  C10  H23  single  0.970  0.020  1.090
 51C  C10  H22  single  0.970  0.020  1.090
 51C  C11  H2   single  0.970  0.020  1.090
 51C  C12  H3   single  0.970  0.020  1.090
 51C  C13  H4   single  0.970  0.020  1.090
 51C  O2   H24  single  0.850  0.020  0.980
 51C  C3   H12  single  0.970  0.020  1.090
 51C  C3   H13  single  0.970  0.020  1.090
 51C  C2   H10  single  0.970  0.020  1.090
 51C  C2   H11  single  0.970  0.020  1.090
 51C  C1   H8   single  0.970  0.020  1.090
 51C  C1   H9   single  0.970  0.020  1.090
 51C  C    H7   single  0.970  0.020  1.090
 51C  C    H5   single  0.970  0.020  1.090
 51C  C    H6   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
 51C  H25  O3   C11  109.00  3.000
 51C  H14  C4   H15  106.11  3.000
 51C  H14  C4   C3   109.30  3.000
 51C  H15  C4   C3   109.28  3.000
 51C  H14  C4   C5   109.50  3.000
 51C  H15  C4   C5   109.73  3.000
 51C  C3   C4   C5   112.70  3.000
 51C  H16  C5   H17  106.80  3.000
 51C  H16  C5   C6   109.19  3.000
 51C  H17  C5   C6   109.35  3.000
 51C  H16  C5   C4   109.50  3.000
 51C  H17  C5   C4   109.65  3.000
 51C  C6   C5   C4   112.19  3.000
 51C  H26  O4   C12  107.60  3.000
 51C  H18  C6   H19  106.65  3.000
 51C  H18  C6   O    111.38  3.000
 51C  H19  C6   O    110.17  3.000
 51C  H18  C6   C5   109.59  3.000
 51C  H19  C6   C5   110.06  3.000
 51C  O    C6   C5   108.97  3.000
 51C  H    C7   O    110.41  3.000
 51C  H    C7   C13  110.00  3.000
 51C  O    C7   C13  108.19  3.000
 51C  H    C7   C8   110.23  3.000
 51C  C13  C7   C8   111.35  3.000
 51C  O    C7   C8   106.58  3.000
 51C  H20  C8   H21  107.29  3.000
 51C  H20  C8   O1   110.73  3.000
 51C  H21  C8   O1   105.76  3.000
 51C  H20  C8   C7   108.02  3.000
 51C  H21  C8   C7   108.54  3.000
 51C  O1   C8   C7   116.14  3.000
 51C  H1   C9   O1   110.39  3.000
 51C  H1   C9   C11  111.25  3.000
 51C  O1   C9   C11  107.87  3.000
 51C  H1   C9   C10  107.66  3.000
 51C  C11  C9   C10  112.16  3.000
 51C  O1   C9   C10  107.45  3.000
 51C  H27  O5   C13  108.33  3.000
 51C  H22  C10  H23  107.28  3.000
 51C  H22  C10  O2   111.54  3.000
 51C  H23  C10  O2   111.40  3.000
 51C  H22  C10  C9   109.73  3.000
 51C  H23  C10  C9   108.41  3.000
 51C  O2   C10  C9   108.44  3.000
 51C  H2   C11  C12  107.78  3.000
 51C  H2   C11  C9   105.43  3.000
 51C  C12  C11  C9   114.84  3.000
 51C  H2   C11  O3   109.77  3.000
 51C  C12  C11  O3   104.98  3.000
 51C  C9   C11  O3   113.91  3.000
 51C  H3   C12  C13  105.55  3.000
 51C  H3   C12  C11  106.22  3.000
 51C  C13  C12  C11  117.02  3.000
 51C  H3   C12  O4   110.09  3.000
 51C  C11  C12  O4   109.71  3.000
 51C  C13  C12  O4   108.06  3.000
 51C  H4   C13  C12  106.61  3.000
 51C  H4   C13  O5   109.74  3.000
 51C  C12  C13  O5   110.17  3.000
 51C  H4   C13  C7   107.48  3.000
 51C  O5   C13  C7   108.40  3.000
 51C  C12  C13  C7   114.34  3.000
 51C  H24  O2   C10  107.88  3.000
 51C  C9   O1   C8   116.47  3.000
 51C  C7   O    C6   114.61  3.000
 51C  H13  C3   H12  106.00  3.000
 51C  H13  C3   C2   109.41  3.000
 51C  H12  C3   C2   109.33  3.000
 51C  H13  C3   C4   109.26  3.000
 51C  H12  C3   C4   109.24  3.000
 51C  C2   C3   C4   113.35  3.000
 51C  H11  C2   H10  105.98  3.000
 51C  H11  C2   C1   109.25  3.000
 51C  H10  C2   C1   109.25  3.000
 51C  H11  C2   C3   109.41  3.000
 51C  H10  C2   C3   109.50  3.000
 51C  C1   C2   C3   113.20  3.000
 51C  H9   C1   H8   106.01  3.000
 51C  H9   C1   C    109.56  3.000
 51C  H8   C1   C    109.63  3.000
 51C  H9   C1   C2   109.27  3.000
 51C  H8   C1   C2   109.24  3.000
 51C  C    C1   C2   112.91  3.000
 51C  H6   C    H5   107.52  3.000
 51C  H6   C    H7   107.45  3.000
 51C  H5   C    H7   107.60  3.000
 51C  H6   C    C1   111.16  3.000
 51C  H5   C    C1   111.66  3.000
 51C  H7   C    C1   111.25  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
 51C  Var_01  H19  C6  O   C7    61.50  30.0  1
 51C  Var_02  C1   C2  C3  C4  -179.67  30.0  1
 51C  Var_03  O    C6  C5  C4  -177.65  30.0  3
 51C  Var_04  C2   C3  C4  C5  -178.72  30.0  1
 51C  Var_05  C3   C4  C5  C6  -179.36  30.0  1
 51C  Var_06  C    C1  C2  C3  -179.40  30.0  1
 51C  Var_07  H7   C   C1  C2    60.17  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
 51C  chir_01  C7   O   C8   C13  negativ
 51C  chir_02  C9   O1  C11  C10  negativ
 51C  chir_03  C11  O3  C9   C12  positiv
 51C  chir_04  C12  O4  C11  C13  negativ
 51C  chir_05  C13  O5  C12  C7   negativ

