# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 11:04:18 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: (2S)-1-[(2S)-6-amino-2-({[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]acetyl}amino)hexanoyl]-N-[(1S)-1-carbamoyl-3-methylbutyl]pyrrolidine-2-carboxamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(N)=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
 2G0  2G0  '(2S)-1-[(2S)-6-amino-2-({[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]acetyl}amino)hexanoyl]-N-[(1S)-1-carbamoyl-3-methylbutyl]pyrrolidine-2-carboxamide (non-preferred name)'  ligand  83  38  .  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_2G0
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
 2G0  C1    C  CH1   0   0.041   4.3324  -1.7897   0.1973
 2G0  C2    C  CH1   0   0.010   5.3500  -2.7655  -0.3769
 2G0  O2    O  OH1   0  -0.673   5.2361  -2.7670  -1.7794
 2G0  C3    C  CH1   0  -0.035   6.7624  -2.3545   0.0547
 2G0  O3    O  OH1   0  -0.670   6.8931  -2.6521   1.4245
 2G0  C4    C  CH1   0   0.020   6.9904  -0.8790  -0.2604
 2G0  O4    O  OH1   0  -0.673   8.2579  -0.5328   0.2490
 2G0  C5    C  CH1   0  -0.018   5.8698   0.0336   0.2696
 2G0  O5    O  O2    0  -0.493   4.6211  -0.4604  -0.1816
 2G0  C6    C  CH3   0  -0.690   5.8817   0.3135   1.7668
 2G0  C7    C  CH2   0  -0.586   2.9100  -2.0743  -0.2612
 2G0  C8    C  C     0   0.552   1.9438  -1.1884   0.4915
 2G0  O6    O  O     0  -0.507   1.7457  -1.3215   1.6927
 2G0  N1    N  NH1   0  -0.620   1.3369  -0.2369  -0.2311
 2G0  C9    C  CH1   0  -0.203   0.3977   0.6805   0.3536
 2G0  C10   C  C     0   0.573  -0.9333  -0.0245   0.6125
 2G0  O7    O  O     0  -0.495  -1.3040  -0.9521  -0.0924
 2G0  C11   C  CH2   0  -0.459   0.1723   1.8722  -0.5817
 2G0  C12   C  CH2   0  -0.418   1.4279   2.7098  -0.7911
 2G0  C13   C  CH2   0  -0.429   1.1635   3.9504  -1.6346
 2G0  C14   C  CH2   0  -0.270   2.4316   4.7395  -1.9192
 2G0  N2    N  NH2   0  -0.801   2.1403   5.9423  -2.6872
 2G0  N3    N  NT    0  -0.466  -1.6918   0.4501   1.6121
 2G0  C15   C  CH1   0  -0.218  -3.0259  -0.0761   1.8019
 2G0  C16   C  C     0   0.587  -3.9032   0.2464   0.5987
 2G0  O8    O  O     0  -0.483  -3.7205   1.2251  -0.1055
 2G0  C17   C  CH2   0  -0.475  -3.5314   0.6570   3.0542
 2G0  C18   C  CH2   0  -0.470  -2.7517   1.9668   3.0438
 2G0  C19   C  CH2   0  -0.280  -1.3847   1.5580   2.5124
 2G0  N4    N  NH1   0  -0.644  -4.9229  -0.6065   0.4143
 2G0  C20   C  CH1   0  -0.190  -5.9635  -0.3454  -0.5415
 2G0  C21   C  C     0   0.524  -6.7228   0.9301  -0.1650
 2G0  O9    O  O     0  -0.482  -6.8724   1.2679   0.9977
 2G0  C22   C  CH2   0  -0.447  -6.9465  -1.5180  -0.5888
 2G0  C23   C  CH1   0  -0.237  -6.3171  -2.8785  -0.9036
 2G0  C24   C  CH3   0  -0.650  -7.4058  -3.9466  -0.9235
 2G0  C25   C  CH3   0  -0.661  -5.5388  -2.8696  -2.2140
 2G0  N5    N  NH2   0  -0.801  -7.2460   1.5897  -1.2060
 2G0  H1    H  HCH1  0   0.233   4.3645  -1.9040   1.2882
 2G0  H2    H  HCH1  0   0.233   5.1356  -3.7598   0.0413
 2G0  HO2   H  HOH1  0   0.456   5.7970  -3.4666  -2.1287
 2G0  H3    H  HCH1  0   0.226   7.4901  -2.9407  -0.5300
 2G0  HO3   H  HOH1  0   0.453   7.6921  -2.2250   1.7512
 2G0  H4    H  HCH1  0   0.224   6.9762  -0.7913  -1.3554
 2G0  HO4   H  HOH1  0   0.458   8.4463   0.3835   0.0222
 2G0  H5    H  HCH1  0   0.237   5.9809   0.9998  -0.2357
 2G0  H6    H  HCH3  0   0.230   6.8253   0.7725   2.0610
 2G0  H6A   H  HCH3  0   0.233   5.0875   1.0206   2.0088
 2G0  H6B   H  HCH3  0   0.232   5.7448  -0.5759   2.3779
 2G0  H7    H  HCH2  0   0.259   2.8253  -1.9430  -1.3406
 2G0  H7A   H  HCH2  0   0.272   2.6633  -3.1139  -0.0346
 2G0  HN1   H  HNH1  0   0.401   1.4953  -0.1989  -1.2246
 2G0  H9    H  HCH1  0   0.273   0.8163   1.0444   1.2959
 2G0  H11   H  HCH2  0   0.245  -0.2053   1.5090  -1.5429
 2G0  H11A  H  HCH2  0   0.251  -0.6204   2.4976  -0.1640
 2G0  H12   H  HCH2  0   0.221   1.8290   3.0090   0.1826
 2G0  H12A  H  HCH2  0   0.223   2.2052   2.1052  -1.2676
 2G0  H13   H  HCH2  0   0.214   0.7019   3.6542  -2.5834
 2G0  H13A  H  HCH2  0   0.217   0.4434   4.5990  -1.1263
 2G0  H14   H  HCH2  0   0.211   2.8842   5.0431  -0.9708
 2G0  H14A  H  HCH2  0   0.187   3.1589   4.0736  -2.4073
 2G0  HN2   H  HNH2  0   0.345   3.0017   6.4434  -2.8643
 2G0  HN2A  H  HNH2  0   0.336   1.7912   5.6773  -3.6005
 2G0  H15   H  HCH1  0   0.286  -3.0036  -1.1572   1.9623
 2G0  H17   H  HCH2  0   0.265  -4.6124   0.7951   3.0440
 2G0  H17A  H  HCH2  0   0.259  -3.2818   0.0691   3.9388
 2G0  H18   H  HCH2  0   0.246  -3.2167   2.6866   2.3693
 2G0  H18A  H  HCH2  0   0.257  -2.6848   2.4273   4.0284
 2G0  H19   H  HCH2  0   0.249  -0.7289   1.2243   3.3214
 2G0  H19A  H  HCH2  0   0.256  -0.8903   2.3787   1.9957
 2G0  HN4   H  HNH1  0   0.403  -5.0560  -1.3519   1.0790
 2G0  H20   H  HCH1  0   0.272  -5.5156  -0.2128  -1.5307
 2G0  H22   H  HCH2  0   0.246  -7.4723  -1.5767   0.3701
 2G0  H22A  H  HCH2  0   0.246  -7.7047  -1.2959  -1.3454
 2G0  H23   H  HCH1  0   0.222  -5.6187  -3.1365  -0.0999
 2G0  H24   H  HCH3  0   0.216  -8.1183  -3.7652  -1.7313
 2G0  H24A  H  HCH3  0   0.230  -6.9785  -4.9387  -1.0753
 2G0  H24B  H  HCH3  0   0.227  -7.9638  -3.9656   0.0143
 2G0  H25   H  HCH3  0   0.217  -6.1719  -2.5557  -3.0475
 2G0  H25A  H  HCH3  0   0.230  -4.6770  -2.2011  -2.1782
 2G0  H25B  H  HCH3  0   0.232  -5.1618  -3.8673  -2.4445
 2G0  HN5   H  HNH2  0   0.407  -7.0612   1.3174  -2.1561
 2G0  HN5A  H  HNH2  0   0.403  -7.8066   2.4138  -1.0631

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
 2G0  C1   C2    single  1.522  0.020  1.522
 2G0  C1   O5    single  1.412  0.020  1.412
 2G0  C1   C7    single  1.521  0.020  1.521
 2G0  C2   O2    single  1.407  0.020  1.407
 2G0  C2   C3    single  1.533  0.020  1.533
 2G0  C3   O3    single  1.408  0.020  1.408
 2G0  C3   C4    single  1.526  0.020  1.526
 2G0  C4   O4    single  1.409  0.020  1.409
 2G0  C4   C5    single  1.539  0.020  1.539
 2G0  C5   O5    single  1.417  0.020  1.417
 2G0  C5   C6    single  1.523  0.020  1.523
 2G0  C7   C8    single  1.512  0.020  1.512
 2G0  C8   O6    double  1.225  0.020  1.225
 2G0  C8   N1    single  1.340  0.020  1.340
 2G0  N1   C9    single  1.437  0.020  1.437
 2G0  C9   C10   single  1.528  0.020  1.528
 2G0  C9   C11   single  1.532  0.020  1.532
 2G0  C10  O7    double  1.223  0.020  1.223
 2G0  C10  N3    single  1.342  0.020  1.342
 2G0  C11  C12   single  1.524  0.020  1.524
 2G0  C12  C13   single  1.523  0.020  1.523
 2G0  C13  C14   single  1.520  0.020  1.520
 2G0  C14  N2    single  1.457  0.020  1.457
 2G0  N3   C15   single  1.447  0.020  1.447
 2G0  N3   C19   single  1.460  0.020  1.460
 2G0  C15  C16   single  1.524  0.020  1.524
 2G0  C15  C17   single  1.537  0.020  1.537
 2G0  C16  O8    double  1.219  0.020  1.219
 2G0  C16  N4    single  1.342  0.020  1.342
 2G0  C17  C18   single  1.524  0.020  1.524
 2G0  C18  C19   single  1.523  0.020  1.523
 2G0  N4   C20   single  1.437  0.020  1.437
 2G0  C20  C21   single  1.531  0.020  1.531
 2G0  C20  C22   single  1.531  0.020  1.531
 2G0  C21  O9    double  1.220  0.020  1.220
 2G0  C21  N5    single  1.339  0.020  1.339
 2G0  C22  C23   single  1.532  0.020  1.532
 2G0  C23  C24   single  1.525  0.020  1.525
 2G0  C23  C25   single  1.524  0.020  1.524
 2G0  C1   H1    single  0.970  0.020  1.090
 2G0  C2   H2    single  0.970  0.020  1.090
 2G0  O2   HO2   single  0.850  0.020  0.980
 2G0  C3   H3    single  0.970  0.020  1.090
 2G0  O3   HO3   single  0.850  0.020  0.980
 2G0  C4   H4    single  0.970  0.020  1.090
 2G0  O4   HO4   single  0.850  0.020  0.980
 2G0  C5   H5    single  0.970  0.020  1.090
 2G0  C6   H6    single  0.970  0.020  1.090
 2G0  C6   H6A   single  0.970  0.020  1.090
 2G0  C6   H6B   single  0.970  0.020  1.090
 2G0  C7   H7    single  0.970  0.020  1.090
 2G0  C7   H7A   single  0.970  0.020  1.090
 2G0  N1   HN1   single  0.860  0.020  1.020
 2G0  C9   H9    single  0.970  0.020  1.090
 2G0  C11  H11   single  0.970  0.020  1.090
 2G0  C11  H11A  single  0.970  0.020  1.090
 2G0  C12  H12   single  0.970  0.020  1.090
 2G0  C12  H12A  single  0.970  0.020  1.090
 2G0  C13  H13   single  0.970  0.020  1.090
 2G0  C13  H13A  single  0.970  0.020  1.090
 2G0  C14  H14   single  0.970  0.020  1.090
 2G0  C14  H14A  single  0.970  0.020  1.090
 2G0  N2   HN2   single  0.890  0.020  1.040
 2G0  N2   HN2A  single  0.890  0.020  1.040
 2G0  C15  H15   single  0.970  0.020  1.090
 2G0  C17  H17   single  0.970  0.020  1.090
 2G0  C17  H17A  single  0.970  0.020  1.090
 2G0  C18  H18   single  0.970  0.020  1.090
 2G0  C18  H18A  single  0.970  0.020  1.090
 2G0  C19  H19   single  0.970  0.020  1.090
 2G0  C19  H19A  single  0.970  0.020  1.090
 2G0  N4   HN4   single  0.860  0.020  1.020
 2G0  C20  H20   single  0.970  0.020  1.090
 2G0  C22  H22   single  0.970  0.020  1.090
 2G0  C22  H22A  single  0.970  0.020  1.090
 2G0  C23  H23   single  0.970  0.020  1.090
 2G0  C24  H24   single  0.970  0.020  1.090
 2G0  C24  H24A  single  0.970  0.020  1.090
 2G0  C24  H24B  single  0.970  0.020  1.090
 2G0  C25  H25   single  0.970  0.020  1.090
 2G0  C25  H25A  single  0.970  0.020  1.090
 2G0  C25  H25B  single  0.970  0.020  1.090
 2G0  N5   HN5   single  0.860  0.020  1.020
 2G0  N5   HN5A  single  0.860  0.020  1.020

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
 2G0  H1    C1   C7    107.91  3.000
 2G0  H1    C1   O5    111.03  3.000
 2G0  C7    C1   O5    106.64  3.000
 2G0  H1    C1   C2    106.77  3.000
 2G0  C7    C1   C2    113.04  3.000
 2G0  O5    C1   C2    111.44  3.000
 2G0  H2    C2   C3    108.36  3.000
 2G0  H2    C2   O2    111.24  3.000
 2G0  C3    C2   O2    110.82  3.000
 2G0  H2    C2   C1    107.81  3.000
 2G0  C3    C2   C1    109.74  3.000
 2G0  O2    C2   C1    108.81  3.000
 2G0  HO2   O2   C2    108.38  3.000
 2G0  H3    C3   C4    107.82  3.000
 2G0  H3    C3   O3    110.02  3.000
 2G0  C4    C3   O3    113.04  3.000
 2G0  H3    C3   C2    108.44  3.000
 2G0  C4    C3   C2    109.80  3.000
 2G0  O3    C3   C2    107.62  3.000
 2G0  HO3   O3   C3    108.26  3.000
 2G0  H4    C4   C5    106.65  3.000
 2G0  H4    C4   O4    110.63  3.000
 2G0  C5    C4   O4    112.62  3.000
 2G0  H4    C4   C3    106.32  3.000
 2G0  C5    C4   C3    113.17  3.000
 2G0  O4    C4   C3    107.29  3.000
 2G0  HO4   O4   C4    108.95  3.000
 2G0  H5    C5   C6    106.88  3.000
 2G0  H5    C5   O5    104.48  3.000
 2G0  C6    C5   O5    112.59  3.000
 2G0  H5    C5   C4    106.86  3.000
 2G0  C6    C5   C4    116.21  3.000
 2G0  O5    C5   C4    108.98  3.000
 2G0  C5    O5   C1    115.03  3.000
 2G0  H6B   C6   H6A   108.29  3.000
 2G0  H6B   C6   H6    107.56  3.000
 2G0  H6A   C6   H6    107.31  3.000
 2G0  H6B   C6   C5    113.64  3.000
 2G0  H6A   C6   C5    109.36  3.000
 2G0  H6    C6   C5    110.46  3.000
 2G0  H7A   C7   H7    107.59  3.000
 2G0  H7A   C7   C8    108.07  3.000
 2G0  H7    C7   C8    111.88  3.000
 2G0  H7A   C7   C1    109.07  3.000
 2G0  H7    C7   C1    110.39  3.000
 2G0  C8    C7   C1    109.75  3.000
 2G0  N1    C8   O6    122.19  3.000
 2G0  N1    C8   C7    115.92  3.000
 2G0  O6    C8   C7    121.88  3.000
 2G0  HN1   N1   C9    118.69  3.000
 2G0  HN1   N1   C8    119.18  3.000
 2G0  C9    N1   C8    122.00  3.000
 2G0  H9    C9   C11   108.89  3.000
 2G0  H9    C9   C10   109.93  3.000
 2G0  C11   C9   C10   109.53  3.000
 2G0  H9    C9   N1    108.23  3.000
 2G0  C11   C9   N1    110.15  3.000
 2G0  C10   C9   N1    110.10  3.000
 2G0  N3    C10  O7    121.78  3.000
 2G0  N3    C10  C9    117.09  3.000
 2G0  O7    C10  C9    121.09  3.000
 2G0  H11A  C11  H11   105.98  3.000
 2G0  H11A  C11  C12   109.62  3.000
 2G0  H11   C11  C12   110.24  3.000
 2G0  H11A  C11  C9    108.58  3.000
 2G0  H11   C11  C9    109.19  3.000
 2G0  C12   C11  C9    112.98  3.000
 2G0  H12A  C12  H12   106.14  3.000
 2G0  H12A  C12  C13   109.40  3.000
 2G0  H12   C12  C13   109.48  3.000
 2G0  H12A  C12  C11   109.97  3.000
 2G0  H12   C12  C11   109.27  3.000
 2G0  C13   C12  C11   112.38  3.000
 2G0  H13A  C13  H13   106.57  3.000
 2G0  H13A  C13  C14   109.16  3.000
 2G0  H13   C13  C14   109.24  3.000
 2G0  H13A  C13  C12   109.86  3.000
 2G0  H13   C13  C12   109.41  3.000
 2G0  C14   C13  C12   112.43  3.000
 2G0  H14A  C14  H14   106.21  3.000
 2G0  H14A  C14  N2    113.46  3.000
 2G0  H14   C14  N2    108.10  3.000
 2G0  H14A  C14  C13   108.68  3.000
 2G0  H14   C14  C13   109.08  3.000
 2G0  N2    C14  C13   111.13  3.000
 2G0  HN2A  N2   HN2   105.37  3.000
 2G0  HN2A  N2   C14   109.16  3.000
 2G0  HN2   N2   C14   109.32  3.000
 2G0  C19   N3   C15   112.90  3.000
 2G0  C19   N3   C10   127.51  3.000
 2G0  C15   N3   C10   119.37  3.000
 2G0  H15   C15  C17   111.04  3.000
 2G0  H15   C15  C16   109.70  3.000
 2G0  C17   C15  C16   110.68  3.000
 2G0  H15   C15  N3    111.11  3.000
 2G0  C17   C15  N3    103.69  3.000
 2G0  C16   C15  N3    110.51  3.000
 2G0  N4    C16  O8    123.00  3.000
 2G0  N4    C16  C15   114.29  3.000
 2G0  O8    C16  C15   122.66  3.000
 2G0  H17A  C17  H17   107.62  3.000
 2G0  H17A  C17  C18   110.58  3.000
 2G0  H17   C17  C18   113.48  3.000
 2G0  H17A  C17  C15   109.17  3.000
 2G0  H17   C17  C15   112.28  3.000
 2G0  C18   C17  C15   103.66  3.000
 2G0  H18A  C18  H18   107.84  3.000
 2G0  H18A  C18  C19   111.96  3.000
 2G0  H18   C18  C19   110.13  3.000
 2G0  H18A  C18  C17   112.87  3.000
 2G0  H18   C18  C17   110.68  3.000
 2G0  C19   C18  C17   103.35  3.000
 2G0  H19A  C19  H19   107.99  3.000
 2G0  H19A  C19  C18   111.78  3.000
 2G0  H19   C19  C18   111.23  3.000
 2G0  H19A  C19  N3    112.02  3.000
 2G0  H19   C19  N3    110.53  3.000
 2G0  C18   C19  N3    103.30  3.000
 2G0  HN4   N4   C20   118.52  3.000
 2G0  HN4   N4   C16   118.68  3.000
 2G0  C20   N4   C16   121.75  3.000
 2G0  H20   C20  C22   109.13  3.000
 2G0  H20   C20  C21   108.93  3.000
 2G0  C22   C20  C21   109.10  3.000
 2G0  H20   C20  N4    109.08  3.000
 2G0  C22   C20  N4    110.27  3.000
 2G0  C21   C20  N4    110.30  3.000
 2G0  N5    C21  O9    123.83  3.000
 2G0  N5    C21  C20   114.39  3.000
 2G0  O9    C21  C20   121.72  3.000
 2G0  H22A  C22  H22   106.48  3.000
 2G0  H22A  C22  C23   108.84  3.000
 2G0  H22   C22  C23   109.24  3.000
 2G0  H22A  C22  C20   108.12  3.000
 2G0  H22   C22  C20   108.80  3.000
 2G0  C23   C22  C20   115.02  3.000
 2G0  H23   C23  C25   107.85  3.000
 2G0  H23   C23  C24   107.44  3.000
 2G0  C25   C23  C24   110.94  3.000
 2G0  H23   C23  C22   108.68  3.000
 2G0  C25   C23  C22   112.41  3.000
 2G0  C24   C23  C22   109.35  3.000
 2G0  H24B  C24  H24A  107.70  3.000
 2G0  H24B  C24  H24   107.74  3.000
 2G0  H24A  C24  H24   107.67  3.000
 2G0  H24B  C24  C23   111.47  3.000
 2G0  H24A  C24  C23   111.05  3.000
 2G0  H24   C24  C23   111.04  3.000
 2G0  H25B  C25  H25A  107.11  3.000
 2G0  H25B  C25  H25   107.56  3.000
 2G0  H25A  C25  H25   107.85  3.000
 2G0  H25B  C25  C23   110.65  3.000
 2G0  H25A  C25  C23   112.25  3.000
 2G0  H25   C25  C23   111.20  3.000
 2G0  HN5A  N5   HN5   117.27  3.000
 2G0  HN5A  N5   C21   120.69  3.000
 2G0  HN5   N5   C21   121.97  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
 2G0  CONST_01  C15   N3   C10  C9    180.00   0.0  0
 2G0  CONST_02  C19   N3   C10  C9      0.00   0.0  0
 2G0  CONST_03  C15   N3   C10  O7      0.00   0.0  0
 2G0  CONST_04  C19   N3   C10  O7    180.00   0.0  0
 2G0  CONST_05  C20   N4   C16  C15   180.00   0.0  0
 2G0  CONST_06  HN4   N4   C16  C15     0.00   0.0  0
 2G0  CONST_07  C9    N1   C8   C7    180.00   0.0  0
 2G0  CONST_08  C9    N1   C8   O6      0.00   0.0  0
 2G0  CONST_09  C20   N4   C16  O8      0.00   0.0  0
 2G0  CONST_10  HN1   N1   C8   C7      0.00   0.0  0
 2G0  CONST_11  HN5   N5   C21  C20     0.00   0.0  0
 2G0  CONST_12  HN5A  N5   C21  C20   180.00   0.0  0
 2G0  Var_01    C17   C18  C19  N3     31.37  30.0  1
 2G0  Var_02    C18   C19  N3   C15   -15.08  30.0  1
 2G0  Var_03    C19   C18  C17  C15   -36.26  30.0  1
 2G0  Var_04    O6    C8   C7   C1    -67.76  30.0  3
 2G0  Var_05    C13   C12  C11  C9   -175.54  30.0  3
 2G0  Var_06    C14   C13  C12  C11  -176.32  30.0  3
 2G0  Var_07    N2    C14  C13  C12  -178.04  30.0  3
 2G0  Var_08    C24   C23  C22  C20  -179.80  30.0  3
 2G0  Var_09    HN2   N2   C14  C13  -179.76  30.0  3
 2G0  Var_10    H24   C24  C23  C22    64.25  30.0  3
 2G0  Var_11    H25   C25  C23  C22   -56.61  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
 2G0  chir_01  C1   C2  O5   C7   negativ
 2G0  chir_02  C2   O2  C1   C3   positiv
 2G0  chir_03  C3   O3  C2   C4   negativ
 2G0  chir_04  C4   O4  C5   C3   positiv
 2G0  chir_05  C5   O5  C4   C6   positiv
 2G0  chir_06  C9   N1  C10  C11  positiv
 2G0  chir_07  C15  N3  C16  C17  positiv
 2G0  chir_08  C20  N4  C21  C22  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
 2G0  plan-1  C7    0.020
 2G0  plan-1  C8    0.020
 2G0  plan-1  O6    0.020
 2G0  plan-1  N1    0.020
 2G0  plan-1  C9    0.020
 2G0  plan-1  HN1   0.020
 2G0  plan-2  C9    0.020
 2G0  plan-2  C10   0.020
 2G0  plan-2  O7    0.020
 2G0  plan-2  N3    0.020
 2G0  plan-2  C15   0.020
 2G0  plan-2  C19   0.020
 2G0  plan-3  C15   0.020
 2G0  plan-3  C16   0.020
 2G0  plan-3  O8    0.020
 2G0  plan-3  N4    0.020
 2G0  plan-3  C20   0.020
 2G0  plan-3  HN4   0.020
 2G0  plan-4  C20   0.020
 2G0  plan-4  C21   0.020
 2G0  plan-4  O9    0.020
 2G0  plan-4  N5    0.020
 2G0  plan-4  HN5   0.020
 2G0  plan-4  HN5A  0.020

