#
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
GB8     GB8     'GB8              '     non-polymer     52     31     .     
#
data_comp_GB8
#
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.x
_chem_comp_atom.y
_chem_comp_atom.z
GB8     C12     C       CR16    0       4.404       -0.086      1.154       
GB8     C13     C       CR66    0.000   5.485       -0.601      0.388       
GB8     C19     C       CR16    0.000   6.825       -0.559      0.860       
GB8     C18     C       CR16    0.000   7.867       -1.087      0.052       
GB8     C17     C       CR16    0.000   7.518       -1.638      -1.200      
GB8     N6      N       NRD6    0.000   6.232       -1.690      -1.675      
GB8     C14     C       CR66    0.000   5.228       -1.175      -0.885      
GB8     C15     C       CR16    0.000   3.895       -1.224      -1.369      
GB8     C16     C       CR16    0.000   2.823       -0.702      -0.589      
GB8     C11     C       CR6     0.000   3.072       -0.129      0.692       
GB8     C10     C       CH2     0.000   1.958       0.439       1.543       
GB8     N5      N       NH1     0.000   0.595       0.111       1.161       
GB8     C5      C       CR5     0.000   -0.417      1.052       0.754       
GB8     N1      N       NRD5    0.000   -0.349      2.394       1.021       
GB8     C6      C       CR56    0.000   -1.502      2.916       0.477       
GB8     C9      C       CR6     0.000   -2.018      4.235       0.417       
GB8     N4      N       NH2     0.000   -1.326      5.399       0.993       
GB8     N3      N       NRD6    0.000   -3.218      4.435       -0.203      
GB8     C8      C       CR16    0.000   -3.859      3.363       -0.734      
GB8     N2      N       NRD6    0.000   -3.470      2.056       -0.741      
GB8     C7      C       CR56    0.000   -2.266      1.885       -0.113      
GB8     N       N       NR5     0.000   -1.577      0.699       0.058       
GB8     C       C       CH1     0.000   -1.969      -0.651      -0.371      
GB8     O       O       O2      0.000   -2.582      -0.609      -1.651      
GB8     C3      C       CH1     0.000   -3.612      -1.619      -1.743      
GB8     C4      C       CH2     0.000   -4.922      -0.959      -2.111      
GB8     O1      O       OH1     0.000   -5.861      -1.912      -2.583      
GB8     C2      C       CH1     0.000   -3.618      -2.345      -0.387      
GB8     O2      O       OH1     0.000   -2.898      -3.573      -0.437      
GB8     C1      C       CH1     0.000   -2.991      -1.309      0.553       
GB8     O3      O       OH1     0.000   -2.376      -1.866      1.697       
GB8     H1      H       H       0.000   4.579       0.293       1.995       
GB8     H2      H       H       0.000   7.017       -0.182      1.701       
GB8     H3      H       H       0.000   8.763       -1.071      0.342       
GB8     H4      H       H       0.000   8.204       -1.992      -1.742      
GB8     H5      H       H       0.000   3.721       -1.604      -2.214      
GB8     H6      H       H       0.000   1.949       -0.742      -0.925      
GB8     H7      H       H       0.000   2.093       0.128       2.462       
GB8     H8      H       H       0.000   2.057       1.413       1.554       
GB8     H9      H       H       0.000   0.385       -0.745      1.226       
GB8     H10     H       H       0.000   -1.666      6.204       0.888       
GB8     H11     H       H       0.000   -0.577      5.283       1.440       
GB8     H12     H       H       0.000   -4.685      3.547       -1.154      
GB8     H13     H       H       0.000   -1.151      -1.238      -0.421      
GB8     H14     H       H       0.000   -3.367      -2.260      -2.454      
GB8     H15     H       H       0.000   -4.764      -0.288      -2.806      
GB8     H16     H       H       0.000   -5.289      -0.506      -1.324      
GB8     H17     H       H       0.000   -6.100      -2.406      -1.941      
GB8     H18     H       H       0.000   -4.556      -2.525      -0.110      
GB8     H19     H       H       0.000   -2.130      -3.462      -0.767      
GB8     H20     H       H       0.000   -3.674      -0.644      0.834       
GB8     H21     H       H       0.000   -1.857      -2.491      1.467       
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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
GB8         C12         C13    aromatic       y     1.414   0.010
GB8         C12         C11    aromatic       y     1.405   0.010
GB8         C13         C19    aromatic       y     1.415   0.010
GB8         C13         C14    aromatic       y     1.407   0.010
GB8         C19         C18    aromatic       y     1.404   0.020
GB8         C18         C17    aromatic       y     1.408   0.010
GB8         C17          N6    aromatic       y     1.360   0.013
GB8          N6         C14    aromatic       y     1.369   0.010
GB8         C14         C15    aromatic       y     1.413   0.010
GB8         C15         C16    aromatic       y     1.408   0.018
GB8         C16         C11    aromatic       y     1.418   0.010
GB8         C11         C10      single       n     1.509   0.010
GB8         C10          N5      single       n     1.448   0.011
GB8          N5          C5      single       n     1.430   0.014
GB8          C5          N1    aromatic       y     1.374   0.012
GB8          C5           N    aromatic       y     1.378   0.018
GB8          N1          C6    aromatic       y     1.383   0.010
GB8          C6          C9    aromatic       y     1.410   0.010
GB8          C6          C7    aromatic       y     1.404   0.010
GB8          C9          N4      single       n     1.471   0.016
GB8          C9          N3    aromatic       y     1.358   0.010
GB8          N3          C8    aromatic       y     1.352   0.010
GB8          C8          N2    aromatic       y     1.356   0.011
GB8          N2          C7    aromatic       y     1.361   0.010
GB8          C7           N    aromatic       y     1.372   0.010
GB8           N           C      single       n     1.459   0.013
GB8           C           O      single       n     1.419   0.011
GB8           C          C1      single       n     1.527   0.010
GB8           O          C3      single       n     1.444   0.010
GB8          C3          C4      single       n     1.512   0.010
GB8          C3          C2      single       n     1.535   0.010
GB8          C4          O1      single       n     1.418   0.011
GB8          C2          O2      single       n     1.422   0.010
GB8          C2          C1      single       n     1.531   0.010
GB8          C1          O3      single       n     1.411   0.010
GB8         C12          H1      single       n     0.939   0.016
GB8         C19          H2      single       n     0.942   0.017
GB8         C18          H3      single       n     0.942   0.018
GB8         C17          H4      single       n     0.943   0.020
GB8         C15          H5      single       n     0.942   0.020
GB8         C16          H6      single       n     0.937   0.010
GB8         C10          H7      single       n     0.980   0.010
GB8         C10          H8      single       n     0.980   0.010
GB8          N5          H9      single       n     0.887   0.020
GB8          N4         H10      single       n     0.880   0.020
GB8          N4         H11      single       n     0.880   0.020
GB8          C8         H12      single       n     0.945   0.020
GB8           C         H13      single       n     1.011   0.020
GB8          C3         H14      single       n     0.988   0.020
GB8          C4         H15      single       n     0.979   0.020
GB8          C4         H16      single       n     0.979   0.020
GB8          O1         H17      single       n     0.845   0.020
GB8          C2         H18      single       n     0.993   0.020
GB8          O2         H19      single       n     0.843   0.020
GB8          C1         H20      single       n     0.994   0.020
GB8          O3         H21      single       n     0.843   0.020
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
GB8         C13         C12         C11     121.413    1.50
GB8         C13         C12          H1     119.470    1.50
GB8         C11         C12          H1     119.117    1.50
GB8         C12         C13         C19     122.276    1.50
GB8         C12         C13         C14     118.819    1.50
GB8         C19         C13         C14     118.905    1.50
GB8         C13         C19         C18     119.696    1.50
GB8         C13         C19          H2     119.952    1.50
GB8         C18         C19          H2     120.352    1.50
GB8         C19         C18         C17     118.716    1.50
GB8         C19         C18          H3     120.665    1.50
GB8         C17         C18          H3     120.619    1.50
GB8         C18         C17          N6     124.040    1.50
GB8         C18         C17          H4     118.193    1.50
GB8          N6         C17          H4     117.767    1.50
GB8         C17          N6         C14     116.806    1.50
GB8         C13         C14          N6     121.838    1.50
GB8         C13         C14         C15     119.293    1.50
GB8          N6         C14         C15     118.870    1.50
GB8         C14         C15         C16     120.529    1.50
GB8         C14         C15          H5     119.493    1.50
GB8         C16         C15          H5     119.979    1.50
GB8         C15         C16         C11     121.120    1.50
GB8         C15         C16          H6     119.465    1.50
GB8         C11         C16          H6     119.424    1.50
GB8         C12         C11         C16     118.817    1.50
GB8         C12         C11         C10     121.149    1.50
GB8         C16         C11         C10     120.034    1.50
GB8         C11         C10          N5     113.732    2.20
GB8         C11         C10          H7     108.976    1.50
GB8         C11         C10          H8     108.976    1.50
GB8          N5         C10          H7     108.802    1.50
GB8          N5         C10          H8     108.802    1.50
GB8          H7         C10          H8     107.855    1.50
GB8         C10          N5          C5     122.999    3.00
GB8         C10          N5          H9     117.978    3.00
GB8          C5          N5          H9     119.023    1.50
GB8          N5          C5          N1     123.659    1.50
GB8          N5          C5           N     121.682    1.87
GB8          N1          C5           N     114.659    3.00
GB8          C5          N1          C6     105.640    1.50
GB8          N1          C6          C9     132.713    1.50
GB8          N1          C6          C7     110.032    1.50
GB8          C9          C6          C7     117.255    1.50
GB8          C6          C9          N4     123.745    1.50
GB8          C6          C9          N3     117.441    1.50
GB8          N4          C9          N3     118.814    1.50
GB8          C9          N4         H10     119.660    2.40
GB8          C9          N4         H11     119.660    2.40
GB8         H10          N4         H11     120.681    2.78
GB8          C9          N3          C8     118.528    1.50
GB8          N3          C8          N2     129.300    1.50
GB8          N3          C8         H12     115.334    1.50
GB8          N2          C8         H12     115.366    1.50
GB8          C8          N2          C7     111.007    1.50
GB8          C6          C7          N2     126.468    1.50
GB8          C6          C7           N     106.470    1.50
GB8          N2          C7           N     127.061    1.50
GB8          C5           N          C7     103.198    3.00
GB8          C5           N           C     128.587    3.00
GB8          C7           N           C     128.214    2.09
GB8           N           C           O     108.574    1.50
GB8           N           C          C1     113.646    1.50
GB8           N           C         H13     109.351    1.50
GB8           O           C          C1     106.047    1.50
GB8           O           C         H13     109.807    1.50
GB8          C1           C         H13     109.015    1.50
GB8           C           O          C3     109.903    1.50
GB8           O          C3          C4     109.168    1.50
GB8           O          C3          C2     105.388    1.50
GB8           O          C3         H14     108.950    1.50
GB8          C4          C3          C2     114.566    1.94
GB8          C4          C3         H14     109.049    1.83
GB8          C2          C3         H14     109.316    1.77
GB8          C3          C4          O1     111.222    2.00
GB8          C3          C4         H15     109.336    1.93
GB8          C3          C4         H16     109.336    1.93
GB8          O1          C4         H15     109.280    1.50
GB8          O1          C4         H16     109.280    1.50
GB8         H15          C4         H16     108.248    2.22
GB8          C4          O1         H17     109.031    3.00
GB8          C3          C2          O2     111.463    2.50
GB8          C3          C2          C1     102.602    1.50
GB8          C3          C2         H18     110.417    2.52
GB8          O2          C2          C1     111.581    2.83
GB8          O2          C2         H18     110.190    1.75
GB8          C1          C2         H18     110.504    1.75
GB8          C2          O2         H19     108.695    3.00
GB8           C          C1          C2     101.239    1.50
GB8           C          C1          O3     111.715    2.69
GB8           C          C1         H20     110.636    1.70
GB8          C2          C1          O3     112.782    2.45
GB8          C2          C1         H20     110.596    1.51
GB8          O3          C1         H20     110.448    1.97
GB8          C1          O3         H21     109.103    2.13
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
GB8       const_sp2_sp2_1         C11         C12         C13         C14       0.000   10.00     2
GB8       const_sp2_sp2_2         C11         C12         C13         C19     180.000   10.00     2
GB8       const_sp2_sp2_3          H1         C12         C13         C14     180.000   10.00     2
GB8       const_sp2_sp2_4          H1         C12         C13         C19       0.000   10.00     2
GB8       const_sp2_sp2_5         C12         C13         C14         C15       0.000   10.00     2
GB8       const_sp2_sp2_6         C12         C13         C14          N6     180.000   10.00     2
GB8       const_sp2_sp2_7         C19         C13         C14         C15     180.000   10.00     2
GB8       const_sp2_sp2_8         C19         C13         C14          N6       0.000   10.00     2
GB8       const_sp2_sp2_9         C13         C14         C15         C16       0.000   10.00     2
GB8              const_10         C13         C14         C15          H5     180.000   10.00     2
GB8              const_11          N6         C14         C15         C16     180.000   10.00     2
GB8              const_12          N6         C14         C15          H5       0.000   10.00     2
GB8              const_13         C14         C15         C16         C11       0.000   10.00     2
GB8              const_14         C14         C15         C16          H6     180.000   10.00     2
GB8              const_15          H5         C15         C16         C11     180.000   10.00     2
GB8              const_16          H5         C15         C16          H6       0.000   10.00     2
GB8              const_17         C12         C11         C16         C15       0.000   10.00     2
GB8              const_18         C12         C11         C16          H6     180.000   10.00     2
GB8              const_19         C10         C11         C16         C15     180.000   10.00     2
GB8              const_20         C10         C11         C16          H6       0.000   10.00     2
GB8              const_21         C14         C13         C19         C18       0.000   10.00     2
GB8              const_22         C14         C13         C19          H2     180.000   10.00     2
GB8              const_23         C12         C13         C19         C18     180.000   10.00     2
GB8              const_24         C12         C13         C19          H2       0.000   10.00     2
GB8              const_25         C17         C18         C19         C13       0.000   10.00     2
GB8              const_26         C17         C18         C19          H2     180.000   10.00     2
GB8              const_27          H3         C18         C19         C13     180.000   10.00     2
GB8              const_28          H3         C18         C19          H2       0.000   10.00     2
GB8              const_29          N6         C17         C18         C19       0.000   10.00     2
GB8              const_30          N6         C17         C18          H3     180.000   10.00     2
GB8              const_31          H4         C17         C18         C19     180.000   10.00     2
GB8              const_32          H4         C17         C18          H3       0.000   10.00     2
GB8              const_33         C18         C17          N6         C14       0.000   10.00     2
GB8              const_34          H4         C17          N6         C14     180.000   10.00     2
GB8              const_35         C13         C14          N6         C17       0.000   10.00     2
GB8              const_36         C15         C14          N6         C17     180.000   10.00     2
GB8             sp3_sp3_1          C1           C           O          C3      60.000   10.00     3
GB8             sp3_sp3_2         H13           C           O          C3     -60.000   10.00     3
GB8             sp3_sp3_3           N           C           O          C3     180.000   10.00     3
GB8             sp3_sp3_4          C2          C3           O           C     -60.000   10.00     3
GB8             sp3_sp3_5          C4          C3           O           C     180.000   10.00     3
GB8             sp3_sp3_6         H14          C3           O           C      60.000   10.00     3
GB8             sp3_sp3_7          C1          C2          C3           O      60.000   10.00     3
GB8             sp3_sp3_8          C1          C2          C3         H14     180.000   10.00     3
GB8             sp3_sp3_9          C1          C2          C3          C4     -60.000   10.00     3
GB8            sp3_sp3_10         H18          C2          C3           O     -60.000   10.00     3
GB8            sp3_sp3_11         H18          C2          C3         H14      60.000   10.00     3
GB8            sp3_sp3_12         H18          C2          C3          C4     180.000   10.00     3
GB8            sp3_sp3_13          O2          C2          C3           O     180.000   10.00     3
GB8            sp3_sp3_14          O2          C2          C3         H14     -60.000   10.00     3
GB8            sp3_sp3_15          O2          C2          C3          C4      60.000   10.00     3
GB8            sp3_sp3_16           C          C1          C2          C3     -60.000   10.00     3
GB8            sp3_sp3_17           C          C1          C2          O2      60.000   10.00     3
GB8            sp3_sp3_18           C          C1          C2         H18     180.000   10.00     3
GB8            sp3_sp3_19         H20          C1          C2          C3     180.000   10.00     3
GB8            sp3_sp3_20         H20          C1          C2          O2     -60.000   10.00     3
GB8            sp3_sp3_21         H20          C1          C2         H18      60.000   10.00     3
GB8            sp3_sp3_22          O3          C1          C2          C3      60.000   10.00     3
GB8            sp3_sp3_23          O3          C1          C2          O2     180.000   10.00     3
GB8            sp3_sp3_24          O3          C1          C2         H18     -60.000   10.00     3
GB8              const_37           N          C5          N1          C6       0.000   10.00     2
GB8              const_38          N5          C5          N1          C6     180.000   10.00     2
GB8              const_39          C7          C6          N1          C5       0.000   10.00     2
GB8              const_40          C9          C6          N1          C5     180.000   10.00     2
GB8              const_41          N1          C6          C7           N       0.000   10.00     2
GB8              const_42          N1          C6          C7          N2     180.000   10.00     2
GB8              const_43          C9          C6          C7           N     180.000   10.00     2
GB8              const_44          C9          C6          C7          N2       0.000   10.00     2
GB8              const_45          C6          C7           N          C5       0.000   10.00     2
GB8              const_46          C6          C7           N           C     180.000   10.00     2
GB8              const_47          N2          C7           N          C5     180.000   10.00     2
GB8              const_48          N2          C7           N           C       0.000   10.00     2
GB8              const_49          C7          C6          C9          N3       0.000   10.00     2
GB8              const_50          C7          C6          C9          N4     180.000   10.00     2
GB8              const_51          N1          C6          C9          N3     180.000   10.00     2
GB8              const_52          N1          C6          C9          N4       0.000   10.00     2
GB8              const_53          C6          C9          N3          C8       0.000   10.00     2
GB8              const_54          N4          C9          N3          C8     180.000   10.00     2
GB8              const_55          N2          C8          N3          C9       0.000   10.00     2
GB8              const_56         H12          C8          N3          C9     180.000   10.00     2
GB8              const_57          N3          C8          N2          C7       0.000   10.00     2
GB8              const_58         H12          C8          N2          C7     180.000   10.00     2
GB8              const_59          C6          C7          N2          C8       0.000   10.00     2
GB8              const_60           N          C7          N2          C8     180.000   10.00     2
GB8              const_61         C16         C11         C12         C13       0.000   10.00     2
GB8              const_62         C16         C11         C12          H1     180.000   10.00     2
GB8              const_63         C10         C11         C12         C13     180.000   10.00     2
GB8              const_64         C10         C11         C12          H1       0.000   10.00     2
GB8             sp2_sp3_1         C12         C11         C10          H7     150.000   10.00     6
GB8             sp2_sp3_2         C12         C11         C10          N5     -90.000   10.00     6
GB8             sp2_sp3_3         C12         C11         C10          H8      30.000   10.00     6
GB8             sp2_sp3_4         C16         C11         C10          H7     -30.000   10.00     6
GB8             sp2_sp3_5         C16         C11         C10          N5      90.000   10.00     6
GB8             sp2_sp3_6         C16         C11         C10          H8    -150.000   10.00     6
GB8             sp2_sp3_7          C5          N5         C10          H7       0.000   10.00     6
GB8             sp2_sp3_8          C5          N5         C10         C11     120.000   10.00     6
GB8             sp2_sp3_9          C5          N5         C10          H8    -120.000   10.00     6
GB8            sp2_sp3_10          H9          N5         C10          H7     180.000   10.00     6
GB8            sp2_sp3_11          H9          N5         C10         C11     -60.000   10.00     6
GB8            sp2_sp3_12          H9          N5         C10          H8      60.000   10.00     6
GB8             sp2_sp2_1           N          C5          N5         C10     180.000   10.00     2
GB8             sp2_sp2_2           N          C5          N5          H9       0.000   10.00     2
GB8             sp2_sp2_3          N1          C5          N5         C10       0.000   10.00     2
GB8             sp2_sp2_4          N1          C5          N5          H9     180.000   10.00     2
GB8              const_65          N1          C5           N          C7       0.000   10.00     2
GB8              const_66          N1          C5           N           C     180.000   10.00     2
GB8              const_67          N5          C5           N          C7     180.000   10.00     2
GB8              const_68          N5          C5           N           C       0.000   10.00     2
GB8             sp2_sp2_5          C6          C9          N4         H10     180.000   10.00     2
GB8             sp2_sp2_6          C6          C9          N4         H11       0.000   10.00     2
GB8             sp2_sp2_7          N3          C9          N4         H10       0.000   10.00     2
GB8             sp2_sp2_8          N3          C9          N4         H11     180.000   10.00     2
GB8            sp2_sp3_13          C5           N           C          C1     150.000   10.00     6
GB8            sp2_sp3_14          C5           N           C           O     -90.000   10.00     6
GB8            sp2_sp3_15          C5           N           C         H13      30.000   10.00     6
GB8            sp2_sp3_16          C7           N           C          C1     -30.000   10.00     6
GB8            sp2_sp3_17          C7           N           C           O      90.000   10.00     6
GB8            sp2_sp3_18          C7           N           C         H13    -150.000   10.00     6
GB8            sp3_sp3_25           O           C          C1          C2     180.000   10.00     3
GB8            sp3_sp3_26           O           C          C1          O3     -60.000   10.00     3
GB8            sp3_sp3_27           O           C          C1         H20      60.000   10.00     3
GB8            sp3_sp3_28           N           C          C1          C2      60.000   10.00     3
GB8            sp3_sp3_29           N           C          C1          O3     180.000   10.00     3
GB8            sp3_sp3_30           N           C          C1         H20     -60.000   10.00     3
GB8            sp3_sp3_31         H13           C          C1          C2     -60.000   10.00     3
GB8            sp3_sp3_32         H13           C          C1          O3      60.000   10.00     3
GB8            sp3_sp3_33         H13           C          C1         H20     180.000   10.00     3
GB8            sp3_sp3_34           O          C3          C4          O1     180.000   10.00     3
GB8            sp3_sp3_35           O          C3          C4         H15     -60.000   10.00     3
GB8            sp3_sp3_36           O          C3          C4         H16      60.000   10.00     3
GB8            sp3_sp3_37          C2          C3          C4          O1      60.000   10.00     3
GB8            sp3_sp3_38          C2          C3          C4         H15     180.000   10.00     3
GB8            sp3_sp3_39          C2          C3          C4         H16     -60.000   10.00     3
GB8            sp3_sp3_40         H14          C3          C4          O1     -60.000   10.00     3
GB8            sp3_sp3_41         H14          C3          C4         H15      60.000   10.00     3
GB8            sp3_sp3_42         H14          C3          C4         H16     180.000   10.00     3
GB8            sp3_sp3_43          C3          C4          O1         H17     180.000   10.00     3
GB8            sp3_sp3_44         H15          C4          O1         H17      60.000   10.00     3
GB8            sp3_sp3_45         H16          C4          O1         H17     -60.000   10.00     3
GB8            sp3_sp3_46          C1          C2          O2         H19     180.000   10.00     3
GB8            sp3_sp3_47          C3          C2          O2         H19      60.000   10.00     3
GB8            sp3_sp3_48         H18          C2          O2         H19     -60.000   10.00     3
GB8            sp3_sp3_49           C          C1          O3         H21     180.000   10.00     3
GB8            sp3_sp3_50          C2          C1          O3         H21      60.000   10.00     3
GB8            sp3_sp3_51         H20          C1          O3         H21     -60.000   10.00     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
GB8    chir_01    C    N    O    C1    positiv
GB8    chir_02    C3    O    C4    C2    positiv
GB8    chir_03    C2    C3    C1    O2    positiv
GB8    chir_04    C1    O3    C2    C    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
GB8    plan-1         C10   0.020
GB8    plan-1         C11   0.020
GB8    plan-1         C12   0.020
GB8    plan-1         C13   0.020
GB8    plan-1         C14   0.020
GB8    plan-1         C15   0.020
GB8    plan-1         C16   0.020
GB8    plan-1         C19   0.020
GB8    plan-1          H1   0.020
GB8    plan-1          H5   0.020
GB8    plan-1          H6   0.020
GB8    plan-1          N6   0.020
GB8    plan-2           C   0.020
GB8    plan-2          C5   0.020
GB8    plan-2          C6   0.020
GB8    plan-2          C7   0.020
GB8    plan-2          C9   0.020
GB8    plan-2           N   0.020
GB8    plan-2          N1   0.020
GB8    plan-2          N2   0.020
GB8    plan-2          N5   0.020
GB8    plan-3         C12   0.020
GB8    plan-3         C13   0.020
GB8    plan-3         C14   0.020
GB8    plan-3         C15   0.020
GB8    plan-3         C17   0.020
GB8    plan-3         C18   0.020
GB8    plan-3         C19   0.020
GB8    plan-3          H2   0.020
GB8    plan-3          H3   0.020
GB8    plan-3          H4   0.020
GB8    plan-3          N6   0.020
GB8    plan-4          C6   0.020
GB8    plan-4          C7   0.020
GB8    plan-4          C8   0.020
GB8    plan-4          C9   0.020
GB8    plan-4         H12   0.020
GB8    plan-4           N   0.020
GB8    plan-4          N1   0.020
GB8    plan-4          N2   0.020
GB8    plan-4          N3   0.020
GB8    plan-4          N4   0.020
GB8    plan-5         C10   0.020
GB8    plan-5          C5   0.020
GB8    plan-5          H9   0.020
GB8    plan-5          N5   0.020
GB8    plan-6          C9   0.020
GB8    plan-6         H10   0.020
GB8    plan-6         H11   0.020
GB8    plan-6          N4   0.020
