File: PGD.cif

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global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
PGD      PGD '"2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7' non-polymer        69  47 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PGD
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 PGD           O17    O    O         0.000      0.000    0.000    0.000
 PGD           C17    C    CR6       0.000     -0.628   -0.890   -0.545
 PGD           N18    N    NRD6      0.000     -0.503   -1.133   -1.857
 PGD           C19    C    CR6       0.000     -1.182   -2.092   -2.457
 PGD           N19    N    NH2       0.000     -0.978   -2.271   -3.802
 PGD           H192   H    H         0.000     -1.478   -2.996   -4.303
 PGD           H191   H    H         0.000     -0.327   -1.679   -4.304
 PGD           N20    N    NRD6      0.000     -2.053   -2.901   -1.849
 PGD           C21    C    CR6       0.000     -2.297   -2.796   -0.564
 PGD           C16    C    CR6       0.000     -1.570   -1.758    0.215
 PGD           N15    N    N         0.000     -1.767   -1.627    1.479
 PGD           N22    N    NH1       0.000     -3.192   -3.590    0.095
 PGD           H22    H    H         0.000     -3.438   -4.508   -0.248
 PGD           C23    C    CH1       0.000     -3.781   -3.044    1.328
 PGD           H23    H    H         0.000     -4.328   -3.837    1.856
 PGD           O11    O    O2        0.000     -4.680   -1.985    0.997
 PGD           C14    C    CH1       0.000     -2.673   -2.501    2.228
 PGD           H14    H    H         0.000     -2.099   -3.344    2.640
 PGD           C13    C    C         0.000     -3.290   -1.725    3.364
 PGD           S13    S    SH1       0.000     -2.305   -1.290    4.758
 PGD           H13    H    H         0.000     -3.003   -0.514    5.593
 PGD           C12    C    C         0.000     -4.566   -1.373    3.323
 PGD           S12    S    SH1       0.000     -5.243   -0.466    4.674
 PGD           H12    H    H         0.000     -5.636   -1.300    5.641
 PGD           C11    C    CH1       0.000     -5.455   -1.713    2.162
 PGD           H11    H    H         0.000     -6.055   -2.599    2.412
 PGD           C10    C    CH2       0.000     -6.390   -0.535    1.881
 PGD           H101   H    H         0.000     -5.797    0.348    1.633
 PGD           H102   H    H         0.000     -6.992   -0.329    2.768
 PGD           O3A    O    O2        0.000     -7.248   -0.858    0.785
 PGD           PA     P    P         0.000     -8.200    0.419    0.547
 PGD           O1A    O    OP       -0.500     -8.990    0.683    1.774
 PGD           O2A    O    OP       -0.500     -7.366    1.604    0.231
 PGD           O3B    O    O2        0.000     -9.198    0.123   -0.681
 PGD           PB     P    P         0.000    -10.113    1.434   -0.863
 PGD           O1B    O    OP       -0.500     -9.250    2.603   -1.156
 PGD           O2B    O    OP       -0.500    -10.873    1.682    0.386
 PGD           "O5'"  O    O2        0.000    -11.141    1.206   -2.080
 PGD           "C5'"  C    CH2       0.000    -11.922    2.397   -2.190
 PGD           "H5'1" H    H         0.000    -11.264    3.246   -2.389
 PGD           "H5'2" H    H         0.000    -12.459    2.567   -1.254
 PGD           "C4'"  C    CH1       0.000    -12.924    2.247   -3.335
 PGD           "H4'"  H    H         0.000    -12.397    2.088   -4.286
 PGD           "C3'"  C    CH1       0.000    -13.833    3.492   -3.426
 PGD           "H3'"  H    H         0.000    -13.885    4.002   -2.454
 PGD           "O3'"  O    OH1       0.000    -13.360    4.386   -4.435
 PGD           "HO3'" H    H         0.000    -13.940    5.159   -4.478
 PGD           "C2'"  C    CH1       0.000    -15.218    2.921   -3.813
 PGD           "H2'"  H    H         0.000    -15.958    3.147   -3.033
 PGD           "O2'"  O    OH1       0.000    -15.642    3.445   -5.072
 PGD           "HO2'" H    H         0.000    -15.727    4.406   -5.007
 PGD           "C1'"  C    CH1       0.000    -14.979    1.397   -3.906
 PGD           "H1'"  H    H         0.000    -14.770    1.106   -4.945
 PGD           "O4'"  O    O2        0.000    -13.826    1.150   -3.072
 PGD           N9     N    NR5       0.000    -16.143    0.668   -3.398
 PGD           C4     C    CR56      0.000    -17.211    0.232   -4.134
 PGD           C5     C    CR56      0.000    -18.067   -0.410   -3.234
 PGD           N7     N    NRD5      0.000    -17.492   -0.337   -2.009
 PGD           C8     C    CR15      0.000    -16.360    0.297   -2.103
 PGD           H8     H    H         0.000    -15.689    0.499   -1.277
 PGD           N3     N    NRD6      0.000    -17.543    0.304   -5.428
 PGD           C2     C    CR6       0.000    -18.665   -0.218   -5.872
 PGD           N2     N    NH2       0.000    -18.963   -0.119   -7.207
 PGD           HN22   H    H         0.000    -19.822   -0.514   -7.570
 PGD           HN21   H    H         0.000    -18.326    0.351   -7.840
 PGD           N1     N    NR16      0.000    -19.542   -0.850   -5.043
 PGD           HN1    H    H         0.000    -20.424   -1.245   -5.427
 PGD           C6     C    CR6       0.000    -19.272   -0.967   -3.725
 PGD           O6     O    O         0.000    -20.048   -1.535   -2.976
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 PGD      O17    n/a    C17    START
 PGD      C17    O17    N18    .
 PGD      N18    C17    C19    .
 PGD      C19    N18    N20    .
 PGD      N19    C19    H191   .
 PGD      H192   N19    .      .
 PGD      H191   N19    .      .
 PGD      N20    C19    C21    .
 PGD      C21    N20    N22    .
 PGD      C16    C21    N15    .
 PGD      N15    C16    .      .
 PGD      N22    C21    C23    .
 PGD      H22    N22    .      .
 PGD      C23    N22    C14    .
 PGD      H23    C23    .      .
 PGD      O11    C23    .      .
 PGD      C14    C23    C13    .
 PGD      H14    C14    .      .
 PGD      C13    C14    C12    .
 PGD      S13    C13    H13    .
 PGD      H13    S13    .      .
 PGD      C12    C13    C11    .
 PGD      S12    C12    H12    .
 PGD      H12    S12    .      .
 PGD      C11    C12    C10    .
 PGD      H11    C11    .      .
 PGD      C10    C11    O3A    .
 PGD      H101   C10    .      .
 PGD      H102   C10    .      .
 PGD      O3A    C10    PA     .
 PGD      PA     O3A    O3B    .
 PGD      O1A    PA     .      .
 PGD      O2A    PA     .      .
 PGD      O3B    PA     PB     .
 PGD      PB     O3B    "O5'"  .
 PGD      O1B    PB     .      .
 PGD      O2B    PB     .      .
 PGD      "O5'"  PB     "C5'"  .
 PGD      "C5'"  "O5'"  "C4'"  .
 PGD      "H5'1" "C5'"  .      .
 PGD      "H5'2" "C5'"  .      .
 PGD      "C4'"  "C5'"  "C3'"  .
 PGD      "H4'"  "C4'"  .      .
 PGD      "C3'"  "C4'"  "C2'"  .
 PGD      "H3'"  "C3'"  .      .
 PGD      "O3'"  "C3'"  "HO3'" .
 PGD      "HO3'" "O3'"  .      .
 PGD      "C2'"  "C3'"  "C1'"  .
 PGD      "H2'"  "C2'"  .      .
 PGD      "O2'"  "C2'"  "HO2'" .
 PGD      "HO2'" "O2'"  .      .
 PGD      "C1'"  "C2'"  N9     .
 PGD      "H1'"  "C1'"  .      .
 PGD      "O4'"  "C1'"  .      .
 PGD      N9     "C1'"  C4     .
 PGD      C4     N9     N3     .
 PGD      C5     C4     N7     .
 PGD      N7     C5     C8     .
 PGD      C8     N7     H8     .
 PGD      H8     C8     .      .
 PGD      N3     C4     C2     .
 PGD      C2     N3     N1     .
 PGD      N2     C2     HN21   .
 PGD      HN22   N2     .      .
 PGD      HN21   N2     .      .
 PGD      N1     C2     C6     .
 PGD      HN1    N1     .      .
 PGD      C6     N1     O6     .
 PGD      O6     C6     .      END
 PGD      "C4'"  "O4'"  .    ADD
 PGD      N9     C8     .    ADD
 PGD      C5     C6     .    ADD
 PGD      C11    O11    .    ADD
 PGD      C14    N15    .    ADD
 PGD      C16    C17    .    ADD
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
 PGD      O1B    PB        deloc       1.510    0.020
 PGD      O2B    PB        deloc       1.510    0.020
 PGD      PB     O3B       single      1.610    0.020
 PGD      "O5'"  PB        single      1.610    0.020
 PGD      O3B    PA        single      1.610    0.020
 PGD      PA     O3A       single      1.610    0.020
 PGD      O3A    C10       single      1.426    0.020
 PGD      O1A    PA        deloc       1.510    0.020
 PGD      O2A    PA        deloc       1.510    0.020
 PGD      "C5'"  "O5'"     single      1.426    0.020
 PGD      "C4'"  "C5'"     single      1.524    0.020
 PGD      "H5'1" "C5'"     single      1.092    0.020
 PGD      "H5'2" "C5'"     single      1.092    0.020
 PGD      "C4'"  "O4'"     single      1.426    0.020
 PGD      "C3'"  "C4'"     single      1.524    0.020
 PGD      "H4'"  "C4'"     single      1.099    0.020
 PGD      "O4'"  "C1'"     single      1.426    0.020
 PGD      "O3'"  "C3'"     single      1.432    0.020
 PGD      "C2'"  "C3'"     single      1.524    0.020
 PGD      "H3'"  "C3'"     single      1.099    0.020
 PGD      "HO3'" "O3'"     single      0.967    0.020
 PGD      "O2'"  "C2'"     single      1.432    0.020
 PGD      "C1'"  "C2'"     single      1.524    0.020
 PGD      "H2'"  "C2'"     single      1.099    0.020
 PGD      "HO2'" "O2'"     single      0.967    0.020
 PGD      N9     "C1'"     single      1.485    0.020
 PGD      "H1'"  "C1'"     single      1.099    0.020
 PGD      N9     C8        single      1.337    0.020
 PGD      C4     N9        single      1.337    0.020
 PGD      C8     N7        double      1.350    0.020
 PGD      H8     C8        single      1.083    0.020
 PGD      N7     C5        single      1.350    0.020
 PGD      C5     C6        single      1.490    0.020
 PGD      C5     C4        double      1.490    0.020
 PGD      O6     C6        double      1.250    0.020
 PGD      C6     N1        single      1.337    0.020
 PGD      N1     C2        single      1.337    0.020
 PGD      HN1    N1        single      1.040    0.020
 PGD      N2     C2        single      1.355    0.020
 PGD      C2     N3        double      1.350    0.020
 PGD      HN21   N2        single      1.010    0.020
 PGD      HN22   N2        single      1.010    0.020
 PGD      N3     C4        single      1.355    0.020
 PGD      C10    C11       single      1.524    0.020
 PGD      H101   C10       single      1.092    0.020
 PGD      H102   C10       single      1.092    0.020
 PGD      C11    O11       single      1.426    0.020
 PGD      C11    C12       single      1.500    0.020
 PGD      H11    C11       single      1.099    0.020
 PGD      O11    C23       single      1.426    0.020
 PGD      S12    C12       single      1.690    0.020
 PGD      C12    C13       double      1.330    0.020
 PGD      H12    S12       single      1.330    0.020
 PGD      S13    C13       single      1.690    0.020
 PGD      C13    C14       single      1.500    0.020
 PGD      H13    S13       single      1.330    0.020
 PGD      C14    N15       single      1.455    0.020
 PGD      C14    C23       single      1.524    0.020
 PGD      H14    C14       single      1.099    0.020
 PGD      N15    C16       double      1.355    0.020
 PGD      C16    C17       single      1.487    0.020
 PGD      C16    C21       single      1.487    0.020
 PGD      C17    O17       double      1.250    0.020
 PGD      N18    C17       single      1.350    0.020
 PGD      C19    N18       double      1.350    0.020
 PGD      N19    C19       single      1.355    0.020
 PGD      N20    C19       single      1.350    0.020
 PGD      H191   N19       single      1.010    0.020
 PGD      H192   N19       single      1.010    0.020
 PGD      C21    N20       double      1.350    0.020
 PGD      N22    C21       single      1.350    0.020
 PGD      C23    N22       single      1.450    0.020
 PGD      H22    N22       single      1.010    0.020
 PGD      H23    C23       single      1.099    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
 PGD      O17    C17    N18     120.000    3.000
 PGD      O17    C17    C16     120.000    3.000
 PGD      N18    C17    C16     120.000    3.000
 PGD      C17    N18    C19     120.000    3.000
 PGD      N18    C19    N19     120.000    3.000
 PGD      N18    C19    N20     120.000    3.000
 PGD      N19    C19    N20     120.000    3.000
 PGD      C19    N19    H192    120.000    3.000
 PGD      C19    N19    H191    120.000    3.000
 PGD      H192   N19    H191    120.000    3.000
 PGD      C19    N20    C21     120.000    3.000
 PGD      N20    C21    C16     120.000    3.000
 PGD      N20    C21    N22     120.000    3.000
 PGD      C16    C21    N22     120.000    3.000
 PGD      C21    C16    N15     120.000    3.000
 PGD      C21    C16    C17     120.000    3.000
 PGD      N15    C16    C17     120.000    3.000
 PGD      C16    N15    C14     120.000    3.000
 PGD      C21    N22    H22     120.000    3.000
 PGD      C21    N22    C23     120.000    3.000
 PGD      H22    N22    C23     118.500    3.000
 PGD      N22    C23    H23     108.550    3.000
 PGD      N22    C23    O11     109.500    3.000
 PGD      N22    C23    C14     110.000    3.000
 PGD      H23    C23    O11     109.470    3.000
 PGD      H23    C23    C14     108.340    3.000
 PGD      O11    C23    C14     109.470    3.000
 PGD      C23    O11    C11     111.800    3.000
 PGD      C23    C14    H14     108.340    3.000
 PGD      C23    C14    C13     109.470    3.000
 PGD      C23    C14    N15     105.000    3.000
 PGD      H14    C14    C13     108.810    3.000
 PGD      H14    C14    N15     109.470    3.000
 PGD      C13    C14    N15     111.600    3.000
 PGD      C14    C13    S13     120.000    3.000
 PGD      C14    C13    C12     120.000    3.000
 PGD      S13    C13    C12     120.000    3.000
 PGD      C13    S13    H13     109.500    3.000
 PGD      C13    C12    S12     120.000    3.000
 PGD      C13    C12    C11     120.000    3.000
 PGD      S12    C12    C11     120.000    3.000
 PGD      C12    S12    H12     109.500    3.000
 PGD      C12    C11    H11     108.810    3.000
 PGD      C12    C11    C10     109.470    3.000
 PGD      C12    C11    O11     109.470    3.000
 PGD      H11    C11    C10     108.340    3.000
 PGD      H11    C11    O11     109.470    3.000
 PGD      C10    C11    O11     109.470    3.000
 PGD      C11    C10    H101    109.470    3.000
 PGD      C11    C10    H102    109.470    3.000
 PGD      C11    C10    O3A     109.470    3.000
 PGD      H101   C10    H102    107.900    3.000
 PGD      H101   C10    O3A     109.470    3.000
 PGD      H102   C10    O3A     109.470    3.000
 PGD      C10    O3A    PA      120.500    3.000
 PGD      O3A    PA     O1A     108.200    3.000
 PGD      O3A    PA     O2A     108.200    3.000
 PGD      O3A    PA     O3B     102.600    3.000
 PGD      O1A    PA     O2A     119.900    3.000
 PGD      O1A    PA     O3B     108.200    3.000
 PGD      O2A    PA     O3B     108.200    3.000
 PGD      PA     O3B    PB      120.500    3.000
 PGD      O3B    PB     O1B     108.200    3.000
 PGD      O3B    PB     O2B     108.200    3.000
 PGD      O3B    PB     "O5'"   102.600    3.000
 PGD      O1B    PB     O2B     119.900    3.000
 PGD      O1B    PB     "O5'"   108.200    3.000
 PGD      O2B    PB     "O5'"   108.200    3.000
 PGD      PB     "O5'"  "C5'"   120.500    3.000
 PGD      "O5'"  "C5'"  "H5'1"  109.470    3.000
 PGD      "O5'"  "C5'"  "H5'2"  109.470    3.000
 PGD      "O5'"  "C5'"  "C4'"   109.470    3.000
 PGD      "H5'1" "C5'"  "H5'2"  107.900    3.000
 PGD      "H5'1" "C5'"  "C4'"   109.470    3.000
 PGD      "H5'2" "C5'"  "C4'"   109.470    3.000
 PGD      "C5'"  "C4'"  "H4'"   108.340    3.000
 PGD      "C5'"  "C4'"  "C3'"   111.000    3.000
 PGD      "C5'"  "C4'"  "O4'"   109.470    3.000
 PGD      "H4'"  "C4'"  "C3'"   108.340    3.000
 PGD      "H4'"  "C4'"  "O4'"   109.470    3.000
 PGD      "C3'"  "C4'"  "O4'"   109.470    3.000
 PGD      "C4'"  "C3'"  "H3'"   108.340    3.000
 PGD      "C4'"  "C3'"  "O3'"   109.470    3.000
 PGD      "C4'"  "C3'"  "C2'"   111.000    3.000
 PGD      "H3'"  "C3'"  "O3'"   109.470    3.000
 PGD      "H3'"  "C3'"  "C2'"   108.340    3.000
 PGD      "O3'"  "C3'"  "C2'"   109.470    3.000
 PGD      "C3'"  "O3'"  "HO3'"  109.470    3.000
 PGD      "C3'"  "C2'"  "H2'"   108.340    3.000
 PGD      "C3'"  "C2'"  "O2'"   109.470    3.000
 PGD      "C3'"  "C2'"  "C1'"   111.000    3.000
 PGD      "H2'"  "C2'"  "O2'"   109.470    3.000
 PGD      "H2'"  "C2'"  "C1'"   108.340    3.000
 PGD      "O2'"  "C2'"  "C1'"   109.470    3.000
 PGD      "C2'"  "O2'"  "HO2'"  109.470    3.000
 PGD      "C2'"  "C1'"  "H1'"   108.340    3.000
 PGD      "C2'"  "C1'"  "O4'"   109.470    3.000
 PGD      "C2'"  "C1'"  N9      109.470    3.000
 PGD      "H1'"  "C1'"  "O4'"   109.470    3.000
 PGD      "H1'"  "C1'"  N9      109.470    3.000
 PGD      "O4'"  "C1'"  N9      109.470    3.000
 PGD      "C1'"  "O4'"  "C4'"   111.800    3.000
 PGD      "C1'"  N9     C4      126.000    3.000
 PGD      "C1'"  N9     C8      126.000    3.000
 PGD      C4     N9     C8      108.000    3.000
 PGD      N9     C4     C5      108.000    3.000
 PGD      N9     C4     N3      132.000    3.000
 PGD      C5     C4     N3      120.000    3.000
 PGD      C4     C5     N7      108.000    3.000
 PGD      C4     C5     C6      120.000    3.000
 PGD      N7     C5     C6      132.000    3.000
 PGD      C5     N7     C8      108.000    3.000
 PGD      N7     C8     H8      126.000    3.000
 PGD      N7     C8     N9      108.000    3.000
 PGD      H8     C8     N9      126.000    3.000
 PGD      C4     N3     C2      120.000    3.000
 PGD      N3     C2     N2      120.000    3.000
 PGD      N3     C2     N1      120.000    3.000
 PGD      N2     C2     N1      120.000    3.000
 PGD      C2     N2     HN22    120.000    3.000
 PGD      C2     N2     HN21    120.000    3.000
 PGD      HN22   N2     HN21    120.000    3.000
 PGD      C2     N1     HN1     120.000    3.000
 PGD      C2     N1     C6      120.000    3.000
 PGD      HN1    N1     C6      120.000    3.000
 PGD      N1     C6     O6      120.000    3.000
 PGD      N1     C6     C5      120.000    3.000
 PGD      O6     C6     C5      120.000    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
 PGD      CONST_1  O17    C17    N18    C19      180.000    0.000   0
 PGD      CONST_2  C17    N18    C19    N20        0.000    0.000   0
 PGD      CONST_3  N18    C19    N19    H191      -0.079    0.000   0
 PGD      CONST_4  N18    C19    N20    C21        0.000    0.000   0
 PGD      CONST_5  C19    N20    C21    N22      180.000    0.000   0
 PGD      CONST_6  N20    C21    C16    N15      180.000    0.000   0
 PGD      CONST_7  C21    C16    C17    O17      180.000    0.000   0
 PGD      var_1    C21    C16    N15    C14        0.000   20.000   1
 PGD      var_2    N20    C21    N22    C23     -150.000   20.000   1
 PGD      var_3    C21    N22    C23    C14      -60.000   20.000   3
 PGD      var_4    N22    C23    O11    C11      180.000   20.000   1
 PGD      var_5    N22    C23    C14    C13      180.000   20.000   3
 PGD      var_6    C23    C14    N15    C16      -30.000   20.000   3
 PGD      var_7    C23    C14    C13    C12        0.000   20.000   3
 PGD      var_8    C14    C13    S13    H13      174.791   20.000   1
 PGD      var_9    C14    C13    C12    C11        0.000   20.000   1
 PGD      var_10   C13    C12    S12    H12      -84.972   20.000   1
 PGD      var_11   C13    C12    C11    C10     -150.000   20.000   3
 PGD      var_12   C12    C11    O11    C23       60.000   20.000   1
 PGD      var_13   C12    C11    C10    O3A     -179.408   20.000   3
 PGD      var_14   C11    C10    O3A    PA       179.953   20.000   1
 PGD      var_15   C10    O3A    PA     O3B      179.987   20.000   1
 PGD      var_16   O3A    PA     O3B    PB      -179.951   20.000   1
 PGD      var_17   PA     O3B    PB     "O5'"   -179.979   20.000   1
 PGD      var_18   O3B    PB     "O5'"  "C5'"    179.951   20.000   1
 PGD      var_19   PB     "O5'"  "C5'"  "C4'"    179.984   20.000   1
 PGD      var_20   "O5'"  "C5'"  "C4'"  "C3'"    176.935   20.000   3
 PGD      var_21   "C5'"  "C4'"  "O4'"  "C1'"    150.000   20.000   1
 PGD      var_22   "C5'"  "C4'"  "C3'"  "C2'"   -150.000   20.000   3
 PGD      var_23   "C4'"  "C3'"  "O3'"  "HO3'"  -179.957   20.000   1
 PGD      var_24   "C4'"  "C3'"  "C2'"  "C1'"      0.000   20.000   3
 PGD      var_25   "C3'"  "C2'"  "O2'"  "HO2'"   -61.490   20.000   1
 PGD      var_26   "C3'"  "C2'"  "C1'"  N9       150.000   20.000   3
 PGD      var_27   "C2'"  "C1'"  "O4'"  "C4'"    -30.000   20.000   1
 PGD      var_28   "C2'"  "C1'"  N9     C4        91.554   20.000   1
 PGD      CONST_8  "C1'"  N9     C8     N7       180.000    0.000   0
 PGD      CONST_9  "C1'"  N9     C4     N3         0.000    0.000   0
 PGD      CONST_10 N9     C4     C5     N7         0.000    0.000   0
 PGD      CONST_11 C4     C5     C6     N1         0.000    0.000   0
 PGD      CONST_12 C4     C5     N7     C8         0.000    0.000   0
 PGD      CONST_13 C5     N7     C8     N9         0.000    0.000   0
 PGD      CONST_14 N9     C4     N3     C2       180.000    0.000   0
 PGD      CONST_15 C4     N3     C2     N1         0.000    0.000   0
 PGD      CONST_16 N3     C2     N2     HN21      -0.045    0.000   0
 PGD      CONST_17 N3     C2     N1     C6         0.000    0.000   0
 PGD      CONST_18 C2     N1     C6     O6       180.000    0.000   0
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
 PGD      chir_01  "C4'"  "C5'"  "O4'"  "C3'"     negativ
 PGD      chir_02  "C3'"  "C4'"  "O3'"  "C2'"     negativ
 PGD      chir_03  "C2'"  "C3'"  "O2'"  "C1'"     negativ
 PGD      chir_04  "C1'"  "O4'"  "C2'"  N9        positiv
 PGD      chir_05  C11    C10    O11    C12       negativ
 PGD      chir_06  C14    C13    N15    C23       positiv
 PGD      chir_07  C23    O11    C14    N22       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
 PGD      plan-1    N9        0.020
 PGD      plan-1    "C1'"     0.020
 PGD      plan-1    C8        0.020
 PGD      plan-1    C4        0.020
 PGD      plan-1    N7        0.020
 PGD      plan-1    H8        0.020
 PGD      plan-1    C5        0.020
 PGD      plan-1    C6        0.020
 PGD      plan-1    N1        0.020
 PGD      plan-1    C2        0.020
 PGD      plan-1    N3        0.020
 PGD      plan-1    O6        0.020
 PGD      plan-1    HN1       0.020
 PGD      plan-1    N2        0.020
 PGD      plan-1    HN22      0.020
 PGD      plan-1    HN21      0.020
 PGD      plan-2    N2        0.020
 PGD      plan-2    C2        0.020
 PGD      plan-2    HN21      0.020
 PGD      plan-2    HN22      0.020
 PGD      plan-3    C12       0.020
 PGD      plan-3    C11       0.020
 PGD      plan-3    S12       0.020
 PGD      plan-3    C13       0.020
 PGD      plan-4    C13       0.020
 PGD      plan-4    C12       0.020
 PGD      plan-4    S13       0.020
 PGD      plan-4    C14       0.020
 PGD      plan-5    N15       0.020
 PGD      plan-5    C14       0.020
 PGD      plan-5    C16       0.020
 PGD      plan-6    C16       0.020
 PGD      plan-6    N15       0.020
 PGD      plan-6    C17       0.020
 PGD      plan-6    C21       0.020
 PGD      plan-6    N18       0.020
 PGD      plan-6    C19       0.020
 PGD      plan-6    N20       0.020
 PGD      plan-6    O17       0.020
 PGD      plan-6    N19       0.020
 PGD      plan-6    N22       0.020
 PGD      plan-6    H192      0.020
 PGD      plan-6    H191      0.020
 PGD      plan-6    H22       0.020
 PGD      plan-7    N19       0.020
 PGD      plan-7    C19       0.020
 PGD      plan-7    H191      0.020
 PGD      plan-7    H192      0.020
 PGD      plan-8    N22       0.020
 PGD      plan-8    C21       0.020
 PGD      plan-8    C23       0.020
 PGD      plan-8    H22       0.020
# ------------------------------------------------------