# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 21:51:12 2021
#   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  83  36  .  2022-03-23  2022-11-17
;
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  -0.662  31.8811  -16.9092   -7.9989
 SGF  C16  C  CH2   0  -0.420  32.5842  -17.9864   -8.8133
 SGF  C15  C  CH2   0  -0.406  31.7165  -19.2197   -9.0328
 SGF  C14  C  CH2   0  -0.412  32.4035  -20.3057   -9.8510
 SGF  C13  C  CH2   0  -0.411  31.5287  -21.5330  -10.0732
 SGF  C12  C  CH2   0  -0.412  32.2080  -22.6182  -10.8991
 SGF  C11  C  CH2   0  -0.410  31.3295  -23.8436  -11.1172
 SGF  C10  C  CH2   0  -0.419  31.9957  -24.9233  -11.9613
 SGF  C9   C  CH2   0  -0.419  31.1119  -26.1509  -12.1552
 SGF  C8   C  CH2   0  -0.428  31.6855  -27.1975  -13.1066
 SGF  C7   C  CH2   0  -0.429  32.9880  -27.8280  -12.6245
 SGF  C6   C  CH2   0  -0.422  33.4905  -28.9665  -13.5070
 SGF  C5   C  CH2   0  -0.489  33.8663  -28.5294  -14.9257
 SGF  C4   C  C1    0  -0.197  34.5275  -29.6290  -15.6921
 SGF  C3   C  C1    0  -0.273  34.0472  -30.2003  -16.7924
 SGF  C2   C  CH1   0   0.024  34.7289  -31.3096  -17.5374
 SGF  O1   O  OH1   0  -0.662  33.8698  -32.4225  -17.6688
 SGF  C1   C  CH1   0  -0.165  35.1648  -30.8443  -18.9355
 SGF  C    C  CH2   0  -0.182  35.8648  -31.9409  -19.7448
 SGF  O    O  O2    0  -0.489  35.0470  -33.0069  -20.1924
 SGF  C43  C  CH1   0   0.313  34.3771  -32.7959  -21.3706
 SGF  C44  C  CH1   0   0.008  34.0337  -34.1638  -21.9689
 SGF  O3   O  OH1   0  -0.698  35.2262  -34.8677  -22.2843
 SGF  O6   O  O2    0  -0.476  33.1991  -32.0811  -21.1285
 SGF  C47  C  CH1   0  -0.025  32.4963  -31.7719  -22.3124
 SGF  C48  C  CH2   0  -0.151  31.3541  -30.8431  -21.9600
 SGF  O7   O  OH1   0  -0.664  31.8991  -29.6201  -21.5282
 SGF  C46  C  CH1   0  -0.002  32.0220  -33.0529  -22.9929
 SGF  O5   O  OH1   0  -0.661  31.0884  -33.6893  -22.1638
 SGF  C45  C  CH1   0  -0.049  33.2488  -33.9304  -23.2496
 SGF  O4   O  OC2   0  -0.597  32.7500  -35.1717  -23.7902
 SGF  S    S  S     0   1.645  33.6273  -36.0696  -24.7799
 SGF  O10  O  OS    0  -0.627  32.7135  -37.0403  -25.3129
 SGF  O9   O  OS    0  -0.638  34.3807  -35.2106  -25.6607
 SGF  O8   O  OS    0  -0.733  34.5861  -36.8299  -23.8011
 SGF  N    N  NH2   0  -0.790  36.1002  -29.7293  -18.8679
 SGF  H1   H  HCH3  0   0.225  32.5105  -16.0287   -7.8650
 SGF  H2   H  HCH3  0   0.215  30.9602  -16.5875   -8.4886
 SGF  H3   H  HCH3  0   0.216  31.6129  -17.2786   -7.0072
 SGF  H4   H  HCH2  0   0.210  32.8827  -17.5774   -9.7837
 SGF  H5   H  HCH2  0   0.210  33.5113  -18.2807   -8.3112
 SGF  H6   H  HCH2  0   0.206  31.4186  -19.6304   -8.0613
 SGF  H7   H  HCH2  0   0.205  30.7869  -18.9245   -9.5325
 SGF  H8   H  HCH2  0   0.206  32.7041  -19.8936  -10.8210
 SGF  H9   H  HCH2  0   0.206  33.3310  -20.6046   -9.3499
 SGF  H10  H  HCH2  0   0.206  31.2321  -21.9476   -9.1031
 SGF  H11  H  HCH2  0   0.206  30.5991  -21.2319  -10.5690
 SGF  H12  H  HCH2  0   0.206  33.1388  -22.9196  -10.4058
 SGF  H13  H  HCH2  0   0.206  32.5018  -22.2043  -11.8704
 SGF  H14  H  HCH2  0   0.206  30.3924  -23.5392  -11.5969
 SGF  H15  H  HCH2  0   0.206  31.0475  -24.2647  -10.1454
 SGF  H16  H  HCH2  0   0.213  32.9418  -25.2095  -11.4918
 SGF  H17  H  HCH2  0   0.205  32.2586  -24.5068  -12.9408
 SGF  H18  H  HCH2  0   0.215  30.1380  -25.8271  -12.5368
 SGF  H19  H  HCH2  0   0.206  30.9156  -26.6125  -11.1808
 SGF  H20  H  HCH2  0   0.213  31.8321  -26.7401  -14.0903
 SGF  H21  H  HCH2  0   0.215  30.9426  -27.9896  -13.2483
 SGF  H22  H  HCH2  0   0.217  32.8411  -28.2078  -11.6078
 SGF  H23  H  HCH2  0   0.215  33.7708  -27.0662  -12.5518
 SGF  H24  H  HCH2  0   0.216  32.7329  -29.7547  -13.5651
 SGF  H25  H  HCH2  0   0.224  34.3667  -29.4205  -13.0337
 SGF  H26  H  HCH2  0   0.228  34.5519  -27.6771  -14.8580
 SGF  H27  H  HCH2  0   0.235  32.9840  -28.1794  -15.4668
 SGF  H28  H  H     0   0.235  35.4716  -29.9884  -15.2845
 SGF  H29  H  H     0   0.239  33.0999  -29.8597  -17.2092
 SGF  H30  H  HCH1  0   0.195  35.6467  -31.5877  -16.9912
 SGF  H31  H  HOH1  0   0.445  33.6033  -32.6867  -16.7824
 SGF  H32  H  HCH1  0   0.249  34.2843  -30.5025  -19.4875
 SGF  H33  H  HCH2  0   0.232  36.6538  -32.3950  -19.1376
 SGF  H34  H  HCH2  0   0.225  36.3507  -31.4613  -20.6030
 SGF  H35  H  HCH1  0   0.194  35.0096  -32.2400  -22.0906
 SGF  H36  H  HCH1  0   0.266  33.4232  -34.7281  -21.2544
 SGF  H37  H  HOH1  0   0.488  35.7019  -35.0628  -21.4662
 SGF  H38  H  HCH1  0   0.238  33.1572  -31.2520  -23.0254
 SGF  H39  H  HCH2  0   0.202  30.7289  -30.7179  -22.8542
 SGF  H40  H  HCH2  0   0.212  30.7286  -31.3059  -21.1895
 SGF  H41  H  HOH1  0   0.457  31.1831  -29.0818  -21.1800
 SGF  H42  H  HCH1  0   0.264  31.5890  -32.7852  -23.9654
 SGF  H43  H  HOH1  0   0.463  30.6356  -34.3721  -22.6685
 SGF  H44  H  HCH1  0   0.288  33.8828  -33.4300  -23.9899
 SGF  H45  H  HNH2  0   0.354  35.6609  -28.9471  -18.3990
 SGF  H46  H  HNH2  0   0.337  36.8916  -29.9808  -18.2845
 SGF  H48  H  H     0   0.507  35.0108  -36.1768  -23.1545

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    double  1.436  0.020  1.436
 SGF  O9   S    double  1.443  0.020  1.443
 SGF  S    O4   single  1.599  0.020  1.599
 SGF  S    O8   single  1.567  0.020  1.567
 SGF  O4   C45  single  1.443  0.020  1.443
 SGF  O5   C46  single  1.401  0.020  1.401
 SGF  C46  C45  single  1.530  0.020  1.530
 SGF  C46  C47  single  1.526  0.020  1.526
 SGF  C48  C47  single  1.514  0.020  1.514
 SGF  C48  O7   single  1.407  0.020  1.407
 SGF  C45  C44  single  1.520  0.020  1.520
 SGF  C47  O6   single  1.411  0.020  1.411
 SGF  C44  O3   single  1.420  0.020  1.420
 SGF  C44  C43  single  1.532  0.020  1.532
 SGF  O6   C43  single  1.399  0.020  1.399
 SGF  C43  O    single  1.372  0.020  1.372
 SGF  O    C    single  1.416  0.020  1.416
 SGF  C    C1   single  1.532  0.020  1.532
 SGF  C1   N    single  1.457  0.020  1.457
 SGF  C1   C2   single  1.537  0.020  1.537
 SGF  O1   C2   single  1.412  0.020  1.412
 SGF  C2   C3   single  1.500  0.020  1.500
 SGF  C3   C4   double  1.330  0.020  1.330
 SGF  C4   C5   single  1.495  0.020  1.495
 SGF  C5   C6   single  1.531  0.020  1.531
 SGF  C6   C7   single  1.526  0.020  1.526
 SGF  C17  C16  single  1.523  0.020  1.523
 SGF  C16  C15  single  1.524  0.020  1.524
 SGF  C7   C8   single  1.525  0.020  1.525
 SGF  C8   C9   single  1.526  0.020  1.526
 SGF  C10  C9   single  1.525  0.020  1.525
 SGF  C10  C11  single  1.524  0.020  1.524
 SGF  C15  C14  single  1.523  0.020  1.523
 SGF  C11  C12  single  1.523  0.020  1.523
 SGF  C14  C13  single  1.524  0.020  1.524
 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
 SGF  O8   H48  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
 SGF  H3   C17  H2   107.46  3.000
 SGF  H3   C17  H1   107.67  3.000
 SGF  H2   C17  H1   107.70  3.000
 SGF  H3   C17  C16  111.10  3.000
 SGF  H2   C17  C16  110.98  3.000
 SGF  H1   C17  C16  111.74  3.000
 SGF  H5   C16  H4   106.03  3.000
 SGF  H5   C16  C15  109.32  3.000
 SGF  H4   C16  C15  109.27  3.000
 SGF  H5   C16  C17  109.63  3.000
 SGF  H4   C16  C17  109.62  3.000
 SGF  C15  C16  C17  112.75  3.000
 SGF  H7   C15  H6   105.94  3.000
 SGF  H7   C15  C14  109.25  3.000
 SGF  H6   C15  C14  109.36  3.000
 SGF  H7   C15  C16  109.31  3.000
 SGF  H6   C15  C16  109.29  3.000
 SGF  C14  C15  C16  113.42  3.000
 SGF  H9   C14  H8   105.97  3.000
 SGF  H9   C14  C13  109.45  3.000
 SGF  H8   C14  C13  109.34  3.000
 SGF  H9   C14  C15  109.31  3.000
 SGF  H8   C14  C15  109.33  3.000
 SGF  C13  C14  C15  113.18  3.000
 SGF  H11  C13  H10  105.95  3.000
 SGF  H11  C13  C12  109.19  3.000
 SGF  H10  C13  C12  109.33  3.000
 SGF  H11  C13  C14  109.38  3.000
 SGF  H10  C13  C14  109.33  3.000
 SGF  C12  C13  C14  113.38  3.000
 SGF  H13  C12  H12  105.98  3.000
 SGF  H13  C12  C11  109.36  3.000
 SGF  H12  C12  C11  109.45  3.000
 SGF  H13  C12  C13  109.32  3.000
 SGF  H12  C12  C13  109.30  3.000
 SGF  C11  C12  C13  113.17  3.000
 SGF  H15  C11  H14  105.95  3.000
 SGF  H15  C11  C10  109.36  3.000
 SGF  H14  C11  C10  109.16  3.000
 SGF  H15  C11  C12  109.30  3.000
 SGF  H14  C11  C12  109.41  3.000
 SGF  C10  C11  C12  113.40  3.000
 SGF  H17  C10  H16  105.98  3.000
 SGF  H17  C10  C9   109.34  3.000
 SGF  H16  C10  C9   110.18  3.000
 SGF  H17  C10  C11  109.31  3.000
 SGF  H16  C10  C11  109.00  3.000
 SGF  C9   C10  C11  112.79  3.000
 SGF  H19  C9   H18  105.97  3.000
 SGF  H19  C9   C8   109.44  3.000
 SGF  H18  C9   C8   108.66  3.000
 SGF  H19  C9   C10  109.25  3.000
 SGF  H18  C9   C10  108.76  3.000
 SGF  C8   C9   C10  114.42  3.000
 SGF  H21  C8   H20  106.07  3.000
 SGF  H21  C8   C7   108.73  3.000
 SGF  H20  C8   C7   110.02  3.000
 SGF  H21  C8   C9   108.76  3.000
 SGF  H20  C8   C9   108.90  3.000
 SGF  C7   C8   C9   114.04  3.000
 SGF  H23  C7   H22  106.00  3.000
 SGF  H23  C7   C6   108.80  3.000
 SGF  H22  C7   C6   108.81  3.000
 SGF  H23  C7   C8   110.12  3.000
 SGF  H22  C7   C8   108.80  3.000
 SGF  C6   C7   C8   114.01  3.000
 SGF  H25  C6   H24  106.16  3.000
 SGF  H25  C6   C5   108.82  3.000
 SGF  H24  C6   C5   109.04  3.000
 SGF  H25  C6   C7   108.85  3.000
 SGF  H24  C6   C7   109.88  3.000
 SGF  C5   C6   C7   113.81  3.000
 SGF  H27  C5   H26  106.66  3.000
 SGF  H27  C5   C4   109.82  3.000
 SGF  H26  C5   C4   109.09  3.000
 SGF  H27  C5   C6   110.61  3.000
 SGF  H26  C5   C6   108.56  3.000
 SGF  C4   C5   C6   111.94  3.000
 SGF  H28  C4   C3   118.75  3.000
 SGF  H28  C4   C5   115.74  3.000
 SGF  C3   C4   C5   125.50  3.000
 SGF  H29  C3   C2   115.86  3.000
 SGF  H29  C3   C4   119.76  3.000
 SGF  C2   C3   C4   124.37  3.000
 SGF  H30  C2   C1   106.90  3.000
 SGF  H30  C2   O1   110.70  3.000
 SGF  C1   C2   O1   109.06  3.000
 SGF  H30  C2   C3   108.57  3.000
 SGF  O1   C2   C3   110.64  3.000
 SGF  C1   C2   C3   110.90  3.000
 SGF  H31  O1   C2   107.41  3.000
 SGF  H32  C1   N    107.52  3.000
 SGF  H32  C1   C    108.95  3.000
 SGF  N    C1   C    106.20  3.000
 SGF  H32  C1   C2   108.99  3.000
 SGF  N    C1   C2   111.82  3.000
 SGF  C    C1   C2   113.17  3.000
 SGF  H34  C    H33  107.23  3.000
 SGF  H34  C    O    109.74  3.000
 SGF  H33  C    O    106.22  3.000
 SGF  H34  C    C1   107.62  3.000
 SGF  H33  C    C1   109.47  3.000
 SGF  O    C    C1   116.23  3.000
 SGF  C43  O    C    115.96  3.000
 SGF  H35  C43  O6   109.68  3.000
 SGF  H35  C43  C44  108.79  3.000
 SGF  O6   C43  C44  109.58  3.000
 SGF  H35  C43  O    110.89  3.000
 SGF  O6   C43  O    109.95  3.000
 SGF  C44  C43  O    107.92  3.000
 SGF  H36  C44  C45  109.92  3.000
 SGF  H36  C44  O3   110.93  3.000
 SGF  C45  C44  O3   108.82  3.000
 SGF  H36  C44  C43  109.26  3.000
 SGF  O3   C44  C43  109.94  3.000
 SGF  C45  C44  C43  107.92  3.000
 SGF  H37  O3   C44  108.99  3.000
 SGF  C47  O6   C43  112.71  3.000
 SGF  H38  C47  C46  107.08  3.000
 SGF  H38  C47  C48  108.27  3.000
 SGF  C46  C47  C48  112.60  3.000
 SGF  H38  C47  O6   110.33  3.000
 SGF  C48  C47  O6   108.35  3.000
 SGF  C46  C47  O6   110.19  3.000
 SGF  H40  C48  H39  107.21  3.000
 SGF  H40  C48  O7   111.88  3.000
 SGF  H39  C48  O7   111.80  3.000
 SGF  H40  C48  C47  109.61  3.000
 SGF  H39  C48  C47  108.05  3.000
 SGF  O7   C48  C47  108.21  3.000
 SGF  H41  O7   C48  108.03  3.000
 SGF  H42  C46  C45  107.91  3.000
 SGF  H42  C46  O5   111.85  3.000
 SGF  C45  C46  O5   111.90  3.000
 SGF  H42  C46  C47  108.24  3.000
 SGF  C45  C46  C47  107.88  3.000
 SGF  O5   C46  C47  108.93  3.000
 SGF  H43  O5   C46  108.99  3.000
 SGF  H44  C45  O4   109.87  3.000
 SGF  H44  C45  C46  108.39  3.000
 SGF  O4   C45  C46  106.20  3.000
 SGF  H44  C45  C44  109.91  3.000
 SGF  C46  C45  C44  111.15  3.000
 SGF  O4   C45  C44  111.23  3.000
 SGF  S    O4   C45  121.70  3.000
 SGF  O8   S    O9   110.53  3.000
 SGF  O8   S    O10  107.05  3.000
 SGF  O9   S    O10  120.55  3.000
 SGF  O8   S    O4   102.80  3.000
 SGF  O9   S    O4   109.28  3.000
 SGF  O10  S    O4   105.09  3.000
 SGF  H48  O8   S    110.04  3.000
 SGF  H46  N    H45  105.29  3.000
 SGF  H46  N    C1   109.73  3.000
 SGF  H45  N    C1   109.52  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  -168.15  30.0  2
 SGF  Var_02  H33  C    O    C43  -153.16  30.0  3
 SGF  Var_03  C2   C3   C4   C5   -179.59   0.0  2
 SGF  Var_04  C14  C15  C16  C17   179.78  30.0  3
 SGF  Var_05  C13  C14  C15  C16  -179.70  30.0  3
 SGF  Var_06  C12  C13  C14  C15   179.61  30.0  3
 SGF  Var_07  C11  C12  C13  C14   179.95  30.0  1
 SGF  Var_08  C10  C11  C12  C13   179.09  30.0  2
 SGF  Var_09  C9   C10  C11  C12   179.23  30.0  1
 SGF  Var_10  C8   C9   C10  C11   174.30  30.0  3
 SGF  Var_11  C7   C8   C9   C10    63.52  30.0  1
 SGF  Var_12  C6   C7   C8   C9    174.44  30.0  2
 SGF  Var_13  C5   C6   C7   C8     64.06  30.0  1
 SGF  Var_14  C4   C5   C6   C7    172.09  30.0  2
 SGF  Var_15  C3   C4   C5   C6    116.62  30.0  1
 SGF  Var_16  H1   C17  C16  C15  -179.11  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

