# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 11:56:30 2022
#   Inital geometry file: a 181 line input string
#   Ligand name: (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-galactopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=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
 SGF  SGF  '(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-galactopyranoside'  ligand  82  36  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SGF
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
 SGF  C17  C  CH3    0  -0.661  16.3970   3.3656   0.1424
 SGF  C16  C  CH2    0  -0.419  14.9030   3.4540   0.4216
 SGF  C15  C  CH2    0  -0.406  14.1553   2.1803   0.0473
 SGF  C14  C  CH2    0  -0.412  12.6586   2.2543   0.3226
 SGF  C13  C  CH2    0  -0.411  11.9146   0.9778  -0.0482
 SGF  C12  C  CH2    0  -0.412  10.4185   1.0481   0.2317
 SGF  C11  C  CH2    0  -0.412   9.6756  -0.2285  -0.1408
 SGF  C10  C  CH2    0  -0.412   8.1818  -0.1648   0.1529
 SGF  C9   C  CH2    0  -0.412   7.4387  -1.4398  -0.2247
 SGF  C8   C  CH2    0  -0.412   5.9501  -1.3866   0.0968
 SGF  C7   C  CH2    0  -0.414   5.2046  -2.6571  -0.2910
 SGF  C6   C  CH2    0  -0.415   3.7283  -2.6221   0.0827
 SGF  C5   C  CH2    0  -0.478   2.9781  -3.8915  -0.3229
 SGF  C4   C  C1     0  -0.210   1.5674  -3.8964   0.1748
 SGF  C3   C  C1     0  -0.260   0.4881  -3.8672  -0.6007
 SGF  C2   C  CH1    0   0.019  -0.9316  -3.8137  -0.1088
 SGF  O1   O  OH1    0  -0.661  -1.0238  -3.7234   1.2925
 SGF  C1   C  CH1    0  -0.183  -1.7102  -2.6889  -0.8216
 SGF  C    C  CH2    0  -0.134  -3.0669  -2.4632  -0.1595
 SGF  O    O  O2     0  -0.505  -3.7524  -1.4532  -0.8846
 SGF  C43  C  CH1    0   0.285  -4.6013  -0.6628  -0.1434
 SGF  C44  C  CH1    0   0.009  -4.9660   0.5648  -0.9831
 SGF  O3   O  OH1    0  -0.658  -3.8360   1.3534  -1.2430
 SGF  O6   O  O2     0  -0.492  -5.7457  -1.4039   0.1795
 SGF  C47  C  CH1    0  -0.018  -6.6299  -0.6757   1.0049
 SGF  C48  C  CH2    0  -0.156  -7.7464  -1.5921   1.4582
 SGF  O7   O  OH1    0  -0.670  -7.2119  -2.5606   2.3291
 SGF  C46  C  CH1    0   0.009  -7.1513   0.5532   0.2727
 SGF  O5   O  OH1    0  -0.670  -7.9452   0.1265  -0.8066
 SGF  C45  C  CH1    0  -0.027  -5.9677   1.4013  -0.2008
 SGF  O4   O  OC2    0  -0.628  -6.4423   2.4380  -1.0490
 SGF  S    S  S      0   1.567  -6.5903   3.9574  -0.4233
 SGF  O10  O  OS     0  -0.731  -7.2827   4.6268  -1.5206
 SGF  O9   O  OS     0  -0.735  -7.3786   3.8031   0.8024
 SGF  O8   O  OS    -1  -0.733  -5.2238   4.4215  -0.1896
 SGF  N    N  NH2    0  -0.788  -1.7900  -3.0103  -2.2360
 SGF  H1   H  HCH3   0   0.225  16.9137   4.2866   0.4153
 SGF  H2   H  HCH3   0   0.215  16.8539   2.5502   0.7068
 SGF  H3   H  HCH3   0   0.215  16.5891   3.1793  -0.9159
 SGF  H4   H  HCH2   0   0.210  14.7410   3.6701   1.4824
 SGF  H5   H  HCH2   0   0.210  14.4750   4.2990  -0.1270
 SGF  H6   H  HCH2   0   0.205  14.3182   1.9623  -1.0142
 SGF  H7   H  HCH2   0   0.205  14.5842   1.3347   0.5972
 SGF  H8   H  HCH2   0   0.206  12.4969   2.4750   1.3837
 SGF  H9   H  HCH2   0   0.206  12.2286   3.0980  -0.2289
 SGF  H10  H  HCH2   0   0.206  12.0737   0.7596  -1.1102
 SGF  H11  H  HCH2   0   0.206  12.3468   0.1336   0.5008
 SGF  H12  H  HCH2   0   0.206  10.2596   1.2652   1.2940
 SGF  H13  H  HCH2   0   0.206   9.9853   1.8928  -0.3158
 SGF  H14  H  HCH2   0   0.206   9.8270  -0.4401  -1.2052
 SGF  H15  H  HCH2   0   0.206  10.1151  -1.0744   0.3998
 SGF  H16  H  HCH2   0   0.206   8.0321   0.0429   1.2184
 SGF  H17  H  HCH2   0   0.206   7.7413   0.6833  -0.3833
 SGF  H18  H  HCH2   0   0.207   7.5719  -1.6338  -1.2950
 SGF  H19  H  HCH2   0   0.206   7.8914  -2.2915   0.2952
 SGF  H20  H  HCH2   0   0.207   5.8189  -1.1997   1.1685
 SGF  H21  H  HCH2   0   0.208   5.4974  -0.5305  -0.4156
 SGF  H22  H  HCH2   0   0.209   5.3042  -2.8212  -1.3698
 SGF  H23  H  HCH2   0   0.209   5.6788  -3.5191   0.1914
 SGF  H24  H  HCH2   0   0.213   3.6320  -2.4715   1.1635
 SGF  H25  H  HCH2   0   0.215   3.2477  -1.7579  -0.3871
 SGF  H26  H  HCH2   0   0.227   2.9986  -3.9987  -1.4115
 SGF  H27  H  HCH2   0   0.224   3.5088  -4.7577   0.0882
 SGF  H28  H  H      0   0.228   1.4561  -3.9036   1.2564
 SGF  H29  H  H      0   0.241   0.6009  -3.8638  -1.6802
 SGF  H30  H  HCH1   0   0.233  -1.4267  -4.7589  -0.3703
 SGF  H31  H  HOH1   0   0.446  -0.5919  -2.9087   1.5745
 SGF  H32  H  HCH1   0   0.235  -1.1307  -1.7615  -0.7322
 SGF  H33  H  HCH2   0   0.208  -3.6486  -3.3937  -0.1684
 SGF  H34  H  HCH2   0   0.214  -2.9464  -2.1580   0.8841
 SGF  H35  H  HCH1   0   0.183  -4.1056  -0.3271   0.7895
 SGF  H36  H  HCH1   0   0.221  -5.4412   0.2145  -1.9111
 SGF  H37  H  HOH1   0   0.449  -3.2321   0.8373  -1.7867
 SGF  H38  H  HCH1   0   0.228  -6.0967  -0.3163   1.9011
 SGF  H39  H  HCH2   0   0.200  -8.5040  -0.9739   1.9579
 SGF  H40  H  HCH2   0   0.211  -8.2281  -2.0484   0.5871
 SGF  H41  H  HOH1   0   0.456  -7.8716  -3.2481   2.4534
 SGF  H42  H  HCH1   0   0.236  -7.7350   1.1510   0.9853
 SGF  H43  H  HOH1   0   0.451  -8.2267   0.9067  -1.2963
 SGF  H44  H  HCH1   0   0.244  -5.4606   1.8086   0.6838
 SGF  H45  H  HNH2   0   0.340  -2.4486  -3.7669  -2.3839
 SGF  H46  H  HNH2   0   0.353  -2.1487  -2.2182  -2.7525

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
 SGF  O10  S    deloc   1.460  0.020  1.460
 SGF  O9   S    deloc   1.465  0.020  1.465
 SGF  S    O4   single  1.650  0.020  1.650
 SGF  S    O8   deloc   1.462  0.020  1.462
 SGF  O4   C45  single  1.421  0.020  1.421
 SGF  O5   C46  single  1.406  0.020  1.406
 SGF  C46  C45  single  1.531  0.020  1.531
 SGF  C46  C47  single  1.523  0.020  1.523
 SGF  C48  C47  single  1.514  0.020  1.514
 SGF  C48  O7   single  1.408  0.020  1.408
 SGF  C45  C44  single  1.522  0.020  1.522
 SGF  C47  O6   single  1.412  0.020  1.412
 SGF  C44  O3   single  1.402  0.020  1.402
 SGF  C44  C43  single  1.531  0.020  1.531
 SGF  O6   C43  single  1.401  0.020  1.401
 SGF  C43  O    single  1.376  0.020  1.376
 SGF  O    C    single  1.420  0.020  1.420
 SGF  C    C1   single  1.526  0.020  1.526
 SGF  C1   N    single  1.453  0.020  1.453
 SGF  C1   C2   single  1.543  0.020  1.543
 SGF  O1   C2   single  1.407  0.020  1.407
 SGF  C2   C3   single  1.504  0.020  1.504
 SGF  C3   C4   double  1.329  0.020  1.329
 SGF  C4   C5   single  1.496  0.020  1.496
 SGF  C5   C6   single  1.529  0.020  1.529
 SGF  C6   C7   single  1.523  0.020  1.523
 SGF  C17  C16  single  1.523  0.020  1.523
 SGF  C16  C15  single  1.524  0.020  1.524
 SGF  C7   C8   single  1.523  0.020  1.523
 SGF  C8   C9   single  1.524  0.020  1.524
 SGF  C10  C9   single  1.523  0.020  1.523
 SGF  C10  C11  single  1.524  0.020  1.524
 SGF  C15  C14  single  1.524  0.020  1.524
 SGF  C11  C12  single  1.523  0.020  1.523
 SGF  C14  C13  single  1.523  0.020  1.523
 SGF  C12  C13  single  1.524  0.020  1.524
 SGF  C17  H1   single  0.970  0.020  1.090
 SGF  C17  H2   single  0.970  0.020  1.090
 SGF  C17  H3   single  0.970  0.020  1.090
 SGF  C16  H4   single  0.970  0.020  1.090
 SGF  C16  H5   single  0.970  0.020  1.090
 SGF  C15  H6   single  0.970  0.020  1.090
 SGF  C15  H7   single  0.970  0.020  1.090
 SGF  C14  H8   single  0.970  0.020  1.090
 SGF  C14  H9   single  0.970  0.020  1.090
 SGF  C13  H10  single  0.970  0.020  1.090
 SGF  C13  H11  single  0.970  0.020  1.090
 SGF  C12  H12  single  0.970  0.020  1.090
 SGF  C12  H13  single  0.970  0.020  1.090
 SGF  C11  H14  single  0.970  0.020  1.090
 SGF  C11  H15  single  0.970  0.020  1.090
 SGF  C10  H16  single  0.970  0.020  1.090
 SGF  C10  H17  single  0.970  0.020  1.090
 SGF  C9   H18  single  0.970  0.020  1.090
 SGF  C9   H19  single  0.970  0.020  1.090
 SGF  C8   H20  single  0.970  0.020  1.090
 SGF  C8   H21  single  0.970  0.020  1.090
 SGF  C7   H22  single  0.970  0.020  1.090
 SGF  C7   H23  single  0.970  0.020  1.090
 SGF  C6   H24  single  0.970  0.020  1.090
 SGF  C6   H25  single  0.970  0.020  1.090
 SGF  C5   H26  single  0.970  0.020  1.090
 SGF  C5   H27  single  0.970  0.020  1.090
 SGF  C4   H28  single  0.930  0.020  1.080
 SGF  C3   H29  single  0.930  0.020  1.080
 SGF  C2   H30  single  0.970  0.020  1.090
 SGF  O1   H31  single  0.850  0.020  0.980
 SGF  C1   H32  single  0.970  0.020  1.090
 SGF  C    H33  single  0.970  0.020  1.090
 SGF  C    H34  single  0.970  0.020  1.090
 SGF  C43  H35  single  0.970  0.020  1.090
 SGF  C44  H36  single  0.970  0.020  1.090
 SGF  O3   H37  single  0.850  0.020  0.980
 SGF  C47  H38  single  0.970  0.020  1.090
 SGF  C48  H39  single  0.970  0.020  1.090
 SGF  C48  H40  single  0.970  0.020  1.090
 SGF  O7   H41  single  0.850  0.020  0.980
 SGF  C46  H42  single  0.970  0.020  1.090
 SGF  O5   H43  single  0.850  0.020  0.980
 SGF  C45  H44  single  0.970  0.020  1.090
 SGF  N    H45  single  0.890  0.020  1.040
 SGF  N    H46  single  0.890  0.020  1.040

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
 SGF  H3   C17  H2   107.47  3.000
 SGF  H3   C17  H1   107.66  3.000
 SGF  H2   C17  H1   107.64  3.000
 SGF  H3   C17  C16  111.12  3.000
 SGF  H2   C17  C16  111.05  3.000
 SGF  H1   C17  C16  111.71  3.000
 SGF  H5   C16  H4   105.99  3.000
 SGF  H5   C16  C15  109.29  3.000
 SGF  H4   C16  C15  109.29  3.000
 SGF  H5   C16  C17  109.67  3.000
 SGF  H4   C16  C17  109.54  3.000
 SGF  C15  C16  C17  112.82  3.000
 SGF  H7   C15  H6   105.92  3.000
 SGF  H7   C15  C14  109.35  3.000
 SGF  H6   C15  C14  109.31  3.000
 SGF  H7   C15  C16  109.25  3.000
 SGF  H6   C15  C16  109.35  3.000
 SGF  C14  C15  C16  113.39  3.000
 SGF  H9   C14  H8   105.92  3.000
 SGF  H9   C14  C13  109.33  3.000
 SGF  H8   C14  C13  109.42  3.000
 SGF  H9   C14  C15  109.39  3.000
 SGF  H8   C14  C15  109.25  3.000
 SGF  C13  C14  C15  113.27  3.000
 SGF  H11  C13  H10  105.96  3.000
 SGF  H11  C13  C12  109.31  3.000
 SGF  H10  C13  C12  109.26  3.000
 SGF  H11  C13  C14  109.33  3.000
 SGF  H10  C13  C14  109.38  3.000
 SGF  C12  C13  C14  113.33  3.000
 SGF  H13  C12  H12  105.93  3.000
 SGF  H13  C12  C11  109.33  3.000
 SGF  H12  C12  C11  109.41  3.000
 SGF  H13  C12  C13  109.38  3.000
 SGF  H12  C12  C13  109.25  3.000
 SGF  C11  C12  C13  113.28  3.000
 SGF  H15  C11  H14  105.95  3.000
 SGF  H15  C11  C10  109.29  3.000
 SGF  H14  C11  C10  109.31  3.000
 SGF  H15  C11  C12  109.31  3.000
 SGF  H14  C11  C12  109.39  3.000
 SGF  C10  C11  C12  113.32  3.000
 SGF  H17  C10  H16  105.92  3.000
 SGF  H17  C10  C9   109.29  3.000
 SGF  H16  C10  C9   109.45  3.000
 SGF  H17  C10  C11  109.40  3.000
 SGF  H16  C10  C11  109.22  3.000
 SGF  C9   C10  C11  113.29  3.000
 SGF  H19  C9   H18  106.00  3.000
 SGF  H19  C9   C8   109.31  3.000
 SGF  H18  C9   C8   109.33  3.000
 SGF  H19  C9   C10  109.35  3.000
 SGF  H18  C9   C10  109.33  3.000
 SGF  C8   C9   C10  113.27  3.000
 SGF  H21  C8   H20  105.94  3.000
 SGF  H21  C8   C7   109.29  3.000
 SGF  H20  C8   C7   109.43  3.000
 SGF  H21  C8   C9   109.41  3.000
 SGF  H20  C8   C9   109.23  3.000
 SGF  C7   C8   C9   113.28  3.000
 SGF  H23  C7   H22  106.04  3.000
 SGF  H23  C7   C6   109.23  3.000
 SGF  H22  C7   C6   109.45  3.000
 SGF  H23  C7   C8   109.41  3.000
 SGF  H22  C7   C8   109.34  3.000
 SGF  C6   C7   C8   113.13  3.000
 SGF  H25  C6   H24  106.04  3.000
 SGF  H25  C6   C5   109.04  3.000
 SGF  H24  C6   C5   109.43  3.000
 SGF  H25  C6   C7   109.77  3.000
 SGF  H24  C6   C7   109.29  3.000
 SGF  C5   C6   C7   113.03  3.000
 SGF  H27  C5   H26  106.67  3.000
 SGF  H27  C5   C4   109.23  3.000
 SGF  H26  C5   C4   110.39  3.000
 SGF  H27  C5   C6   108.61  3.000
 SGF  H26  C5   C6   109.63  3.000
 SGF  C4   C5   C6   112.15  3.000
 SGF  H28  C4   C3   119.82  3.000
 SGF  H28  C4   C5   115.31  3.000
 SGF  C3   C4   C5   124.86  3.000
 SGF  H29  C3   C2   115.05  3.000
 SGF  H29  C3   C4   119.73  3.000
 SGF  C2   C3   C4   125.21  3.000
 SGF  H30  C2   C1   106.85  3.000
 SGF  H30  C2   O1   105.23  3.000
 SGF  C1   C2   O1   112.35  3.000
 SGF  H30  C2   C3   108.49  3.000
 SGF  O1   C2   C3   112.95  3.000
 SGF  C1   C2   C3   110.57  3.000
 SGF  H31  O1   C2   108.43  3.000
 SGF  H32  C1   N    107.17  3.000
 SGF  H32  C1   C    108.00  3.000
 SGF  N    C1   C    113.97  3.000
 SGF  H32  C1   C2   108.19  3.000
 SGF  N    C1   C2   108.44  3.000
 SGF  C    C1   C2   110.86  3.000
 SGF  H34  C    H33  107.62  3.000
 SGF  H34  C    O    109.99  3.000
 SGF  H33  C    O    110.07  3.000
 SGF  H34  C    C1   110.93  3.000
 SGF  H33  C    C1   110.01  3.000
 SGF  O    C    C1   108.23  3.000
 SGF  C43  O    C    115.54  3.000
 SGF  H35  C43  O6   109.36  3.000
 SGF  H35  C43  C44  108.98  3.000
 SGF  O6   C43  C44  110.84  3.000
 SGF  H35  C43  O    110.57  3.000
 SGF  O6   C43  O    108.91  3.000
 SGF  C44  C43  O    108.18  3.000
 SGF  H36  C44  C45  108.93  3.000
 SGF  H36  C44  O3   111.77  3.000
 SGF  C45  C44  O3   108.46  3.000
 SGF  H36  C44  C43  108.08  3.000
 SGF  O3   C44  C43  111.13  3.000
 SGF  C45  C44  C43  108.40  3.000
 SGF  H37  O3   C44  107.98  3.000
 SGF  C47  O6   C43  111.93  3.000
 SGF  H38  C47  C46  107.05  3.000
 SGF  H38  C47  C48  108.09  3.000
 SGF  C46  C47  C48  112.34  3.000
 SGF  H38  C47  O6   109.90  3.000
 SGF  C48  C47  O6   108.95  3.000
 SGF  C46  C47  O6   110.46  3.000
 SGF  H40  C48  H39  107.04  3.000
 SGF  H40  C48  O7   111.87  3.000
 SGF  H39  C48  O7   111.57  3.000
 SGF  H40  C48  C47  109.79  3.000
 SGF  H39  C48  C47  107.71  3.000
 SGF  O7   C48  C47  108.76  3.000
 SGF  H41  O7   C48  108.15  3.000
 SGF  H42  C46  C45  108.06  3.000
 SGF  H42  C46  O5   111.29  3.000
 SGF  C45  C46  O5   111.54  3.000
 SGF  H42  C46  C47  108.02  3.000
 SGF  C45  C46  C47  109.33  3.000
 SGF  O5   C46  C47  108.51  3.000
 SGF  H43  O5   C46  108.02  3.000
 SGF  H44  C45  O4   111.38  3.000
 SGF  H44  C45  C46  108.26  3.000
 SGF  O4   C45  C46  109.30  3.000
 SGF  H44  C45  C44  108.31  3.000
 SGF  C46  C45  C44  111.31  3.000
 SGF  O4   C45  C44  108.31  3.000
 SGF  S    O4   C45  118.39  3.000
 SGF  O8   S    O9   113.74  3.000
 SGF  O8   S    O10  114.70  3.000
 SGF  O9   S    O10  114.95  3.000
 SGF  O8   S    O4   105.61  3.000
 SGF  O9   S    O4   105.58  3.000
 SGF  O10  S    O4   100.35  3.000
 SGF  H46  N    H45  106.23  3.000
 SGF  H46  N    C1   110.09  3.000
 SGF  H45  N    C1   110.04  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
 SGF  Var_01  O10  S    O4   C45  -171.54  30.0  3
 SGF  Var_02  H33  C    O    C43    91.11  30.0  3
 SGF  Var_03  C2   C3   C4   C5   -177.29   0.0  2
 SGF  Var_04  C14  C15  C16  C17   179.95  30.0  3
 SGF  Var_05  C13  C14  C15  C16  -179.81  30.0  3
 SGF  Var_06  C12  C13  C14  C15   179.77  30.0  3
 SGF  Var_07  C11  C12  C13  C14   179.95  30.0  1
 SGF  Var_08  C10  C11  C12  C13   179.37  30.0  1
 SGF  Var_09  C9   C10  C11  C12   179.78  30.0  1
 SGF  Var_10  C8   C9   C10  C11   178.76  30.0  3
 SGF  Var_11  C7   C8   C9   C10   179.53  30.0  1
 SGF  Var_12  C6   C7   C8   C9    177.69  30.0  1
 SGF  Var_13  C5   C6   C7   C8    179.30  30.0  1
 SGF  Var_14  C4   C5   C6   C7    174.19  30.0  1
 SGF  Var_15  C3   C4   C5   C6    114.84  30.0  2
 SGF  Var_16  H1   C17  C16  C15   179.91  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
 SGF  chir_01  C2   C1  O1   C3   positiv
 SGF  chir_02  C1   N   C2   C    positiv
 SGF  chir_03  C43  O6  O    C44  negativ
 SGF  chir_04  C44  O3  C43  C45  negativ
 SGF  chir_05  C47  O6  C46  C48  negativ
 SGF  chir_06  C46  O5  C47  C45  negativ
 SGF  chir_07  C45  O4  C46  C44  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
 SGF  plan-1  C5   0.020
 SGF  plan-1  C4   0.020
 SGF  plan-1  C3   0.020
 SGF  plan-1  C2   0.020
 SGF  plan-1  H28  0.020
 SGF  plan-1  H29  0.020

