File: COS.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
COS      COS 'COENZYME A PERSULFIDE               ' non-polymer        81  49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_COS
#
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
 COS           O5P    O    O         0.000      0.000    0.000    0.000
 COS           C5P    C    C         0.000     -0.125    1.188   -0.209
 COS           N4P    N    NH1       0.000      0.515    1.760   -1.247
 COS           HN4    H    H         0.000      0.410    2.749   -1.422
 COS           C3P    C    CH2       0.000      1.364    0.950   -2.122
 COS           H31    H    H         0.000      0.764    0.163   -2.583
 COS           H32    H    H         0.000      2.165    0.497   -1.534
 COS           C2P    C    CH2       0.000      1.969    1.837   -3.212
 COS           H21    H    H         0.000      2.569    2.623   -2.749
 COS           H22    H    H         0.000      1.167    2.289   -3.799
 COS           S1P    S    S2        0.000      3.021    0.831   -4.296
 COS           "S'P"  S    SH1       0.000      1.635   -0.513   -4.989
 COS           "HS'P" H    H         0.000      2.218   -1.368   -5.827
 COS           C6P    C    CH2       0.000     -0.998    2.023    0.692
 COS           H61    H    H         0.000     -1.799    2.476    0.103
 COS           H62    H    H         0.000     -0.397    2.809    1.153
 COS           C7P    C    CH2       0.000     -1.603    1.137    1.781
 COS           H71    H    H         0.000     -0.801    0.684    2.367
 COS           H72    H    H         0.000     -2.202    0.350    1.317
 COS           N8P    N    NH1       0.000     -2.452    1.947    2.656
 COS           HN8    H    H         0.000     -2.557    2.936    2.481
 COS           C9P    C    C         0.000     -3.094    1.375    3.694
 COS           O9P    O    O         0.000     -3.022    0.177    3.864
 COS           CAP    C    CH1       0.000     -3.900    2.224    4.643
 COS           H10    H    H         0.000     -3.298    3.085    4.965
 COS           OAP    O    OH1       0.000     -4.267    1.445    5.783
 COS           HO1    H    H         0.000     -4.796    0.688    5.498
 COS           CBP    C    CT        0.000     -5.162    2.720    3.936
 COS           CDP    C    CH3       0.000     -4.772    3.673    2.804
 COS           H133   H    H         0.000     -5.645    4.109    2.392
 COS           H132   H    H         0.000     -4.143    4.435    3.184
 COS           H131   H    H         0.000     -4.258    3.135    2.050
 COS           CEP    C    CH3       0.000     -6.051    3.457    4.939
 COS           H143   H    H         0.000     -5.547    4.320    5.291
 COS           H142   H    H         0.000     -6.955    3.745    4.467
 COS           H141   H    H         0.000     -6.268    2.819    5.756
 COS           CCP    C    CH2       0.000     -5.926    1.527    3.358
 COS           H121   H    H         0.000     -6.203    0.848    4.166
 COS           H122   H    H         0.000     -5.291    1.001    2.643
 COS           O6A    O    O2        0.000     -7.105    1.991    2.698
 COS           P2A    P    P         0.000     -7.856    0.690    2.117
 COS           O4A    O    OP       -0.500     -8.203   -0.220    3.235
 COS           O5A    O    OP       -0.500     -6.961   -0.012    1.165
 COS           O3A    O    O2        0.000     -9.201    1.142    1.357
 COS           P1A    P    P         0.000     -9.895   -0.201    0.805
 COS           O1A    O    OP       -0.500    -10.211   -1.098    1.943
 COS           O2A    O    OP       -0.500     -8.970   -0.890   -0.127
 COS           O5B    O    O2        0.000    -11.254    0.178    0.029
 COS           C5B    C    CH2       0.000    -11.822   -1.048   -0.435
 COS           H51A   H    H         0.000    -12.029   -1.697    0.418
 COS           H52A   H    H         0.000    -11.116   -1.543   -1.105
 COS           C4B    C    CH1       0.000    -13.122   -0.757   -1.186
 COS           H4B    H    H         0.000    -13.832   -0.247   -0.519
 COS           C3B    C    CH1       0.000    -13.739   -2.074   -1.697
 COS           H3B    H    H         0.000    -13.085   -2.923   -1.455
 COS           O3B    O    O2        0.000    -15.041   -2.273   -1.142
 COS           P3B    P    P         0.000    -15.019   -3.701   -0.401
 COS           O9A    O    OP       -0.666    -14.691   -4.784   -1.405
 COS           O8A    O    OP       -0.666    -16.376   -3.974    0.211
 COS           O7A    O    OP       -0.666    -13.969   -3.689    0.687
 COS           C2B    C    CH1       0.000    -13.826   -1.877   -3.232
 COS           H2B    H    H         0.000    -12.967   -2.341   -3.736
 COS           O2B    O    OH1       0.000    -15.057   -2.396   -3.742
 COS           HO2A   H    H         0.000    -15.132   -2.181   -4.681
 COS           O4B    O    O2        0.000    -12.852    0.064   -2.333
 COS           C1B    C    CH1       0.000    -13.779   -0.334   -3.365
 COS           H1B    H    H         0.000    -14.771    0.100   -3.182
 COS           N9A    N    NR5       0.000    -13.280    0.058   -4.685
 COS           C4A    C    CR56      0.000    -14.044    0.349   -5.787
 COS           N3A    N    NRD6      0.000    -15.347    0.396   -6.041
 COS           C2A    C    CR16      0.000    -15.787    0.728   -7.236
 COS           H2A    H    H         0.000    -16.856    0.751   -7.410
 COS           C8A    C    CR15      0.000    -11.973    0.194   -5.046
 COS           H8A    H    H         0.000    -11.126    0.026   -4.391
 COS           N7A    N    NRD5      0.000    -11.891    0.554   -6.294
 COS           C5A    C    CR56      0.000    -13.137    0.672   -6.812
 COS           C6A    C    CR6       0.000    -13.656    1.021   -8.070
 COS           N1A    N    NRD6      0.000    -14.975    1.034   -8.230
 COS           N6A    N    NH2       0.000    -12.812    1.342   -9.120
 COS           H62A   H    H         0.000    -11.804    1.331   -8.994
 COS           H61A   H    H         0.000    -13.191    1.593  -10.028
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
 COS      O5P    n/a    C5P    START
 COS      C5P    O5P    C6P    .
 COS      N4P    C5P    C3P    .
 COS      HN4    N4P    .      .
 COS      C3P    N4P    C2P    .
 COS      H31    C3P    .      .
 COS      H32    C3P    .      .
 COS      C2P    C3P    S1P    .
 COS      H21    C2P    .      .
 COS      H22    C2P    .      .
 COS      S1P    C2P    "S'P"  .
 COS      "S'P"  S1P    "HS'P" .
 COS      "HS'P" "S'P"  .      .
 COS      C6P    C5P    C7P    .
 COS      H61    C6P    .      .
 COS      H62    C6P    .      .
 COS      C7P    C6P    N8P    .
 COS      H71    C7P    .      .
 COS      H72    C7P    .      .
 COS      N8P    C7P    C9P    .
 COS      HN8    N8P    .      .
 COS      C9P    N8P    CAP    .
 COS      O9P    C9P    .      .
 COS      CAP    C9P    CBP    .
 COS      H10    CAP    .      .
 COS      OAP    CAP    HO1    .
 COS      HO1    OAP    .      .
 COS      CBP    CAP    CCP    .
 COS      CDP    CBP    H131   .
 COS      H133   CDP    .      .
 COS      H132   CDP    .      .
 COS      H131   CDP    .      .
 COS      CEP    CBP    H141   .
 COS      H143   CEP    .      .
 COS      H142   CEP    .      .
 COS      H141   CEP    .      .
 COS      CCP    CBP    O6A    .
 COS      H121   CCP    .      .
 COS      H122   CCP    .      .
 COS      O6A    CCP    P2A    .
 COS      P2A    O6A    O3A    .
 COS      O4A    P2A    .      .
 COS      O5A    P2A    .      .
 COS      O3A    P2A    P1A    .
 COS      P1A    O3A    O5B    .
 COS      O1A    P1A    .      .
 COS      O2A    P1A    .      .
 COS      O5B    P1A    C5B    .
 COS      C5B    O5B    C4B    .
 COS      H51A   C5B    .      .
 COS      H52A   C5B    .      .
 COS      C4B    C5B    O4B    .
 COS      H4B    C4B    .      .
 COS      C3B    C4B    C2B    .
 COS      H3B    C3B    .      .
 COS      O3B    C3B    P3B    .
 COS      P3B    O3B    O7A    .
 COS      O9A    P3B    .      .
 COS      O8A    P3B    .      .
 COS      O7A    P3B    .      .
 COS      C2B    C3B    O2B    .
 COS      H2B    C2B    .      .
 COS      O2B    C2B    HO2A   .
 COS      HO2A   O2B    .      .
 COS      O4B    C4B    C1B    .
 COS      C1B    O4B    N9A    .
 COS      H1B    C1B    .      .
 COS      N9A    C1B    C8A    .
 COS      C4A    N9A    N3A    .
 COS      N3A    C4A    C2A    .
 COS      C2A    N3A    H2A    .
 COS      H2A    C2A    .      .
 COS      C8A    N9A    N7A    .
 COS      H8A    C8A    .      .
 COS      N7A    C8A    C5A    .
 COS      C5A    N7A    C6A    .
 COS      C6A    C5A    N6A    .
 COS      N1A    C6A    .      .
 COS      N6A    C6A    H61A   .
 COS      H62A   N6A    .      .
 COS      H61A   N6A    .      END
 COS      N1A    C2A    .    ADD
 COS      C4A    C5A    .    ADD
 COS      C1B    C2B    .    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
 COS      N1A    C2A       single      1.337    0.020
 COS      N1A    C6A       double      1.350    0.020
 COS      C2A    N3A       double      1.337    0.020
 COS      H2A    C2A       single      1.083    0.020
 COS      N3A    C4A       single      1.355    0.020
 COS      C4A    C5A       double      1.490    0.020
 COS      C4A    N9A       single      1.337    0.020
 COS      C6A    C5A       single      1.490    0.020
 COS      C5A    N7A       single      1.350    0.020
 COS      N6A    C6A       single      1.355    0.020
 COS      H61A   N6A       single      1.010    0.020
 COS      H62A   N6A       single      1.010    0.020
 COS      N7A    C8A       double      1.350    0.020
 COS      C8A    N9A       single      1.337    0.020
 COS      H8A    C8A       single      1.083    0.020
 COS      N9A    C1B       single      1.485    0.020
 COS      C1B    C2B       single      1.524    0.020
 COS      C1B    O4B       single      1.426    0.020
 COS      H1B    C1B       single      1.099    0.020
 COS      O2B    C2B       single      1.432    0.020
 COS      C2B    C3B       single      1.524    0.020
 COS      H2B    C2B       single      1.099    0.020
 COS      HO2A   O2B       single      0.967    0.020
 COS      O3B    C3B       single      1.426    0.020
 COS      C3B    C4B       single      1.524    0.020
 COS      H3B    C3B       single      1.099    0.020
 COS      P3B    O3B       single      1.610    0.020
 COS      O7A    P3B       deloc       1.510    0.020
 COS      O8A    P3B       deloc       1.510    0.020
 COS      O9A    P3B       deloc       1.510    0.020
 COS      O4B    C4B       single      1.426    0.020
 COS      C4B    C5B       single      1.524    0.020
 COS      H4B    C4B       single      1.099    0.020
 COS      C5B    O5B       single      1.426    0.020
 COS      H51A   C5B       single      1.092    0.020
 COS      H52A   C5B       single      1.092    0.020
 COS      O5B    P1A       single      1.610    0.020
 COS      O1A    P1A       deloc       1.510    0.020
 COS      O2A    P1A       deloc       1.510    0.020
 COS      P1A    O3A       single      1.610    0.020
 COS      O3A    P2A       single      1.610    0.020
 COS      O4A    P2A       deloc       1.510    0.020
 COS      O5A    P2A       deloc       1.510    0.020
 COS      P2A    O6A       single      1.610    0.020
 COS      O6A    CCP       single      1.426    0.020
 COS      CCP    CBP       single      1.524    0.020
 COS      CDP    CBP       single      1.524    0.020
 COS      CEP    CBP       single      1.524    0.020
 COS      CBP    CAP       single      1.524    0.020
 COS      H121   CCP       single      1.092    0.020
 COS      H122   CCP       single      1.092    0.020
 COS      H131   CDP       single      1.059    0.020
 COS      H132   CDP       single      1.059    0.020
 COS      H133   CDP       single      1.059    0.020
 COS      H141   CEP       single      1.059    0.020
 COS      H142   CEP       single      1.059    0.020
 COS      H143   CEP       single      1.059    0.020
 COS      OAP    CAP       single      1.432    0.020
 COS      CAP    C9P       single      1.500    0.020
 COS      H10    CAP       single      1.099    0.020
 COS      HO1    OAP       single      0.967    0.020
 COS      O9P    C9P       double      1.220    0.020
 COS      C9P    N8P       single      1.330    0.020
 COS      N8P    C7P       single      1.450    0.020
 COS      HN8    N8P       single      1.010    0.020
 COS      C7P    C6P       single      1.524    0.020
 COS      H71    C7P       single      1.092    0.020
 COS      H72    C7P       single      1.092    0.020
 COS      C6P    C5P       single      1.510    0.020
 COS      H61    C6P       single      1.092    0.020
 COS      H62    C6P       single      1.092    0.020
 COS      C5P    O5P       double      1.220    0.020
 COS      N4P    C5P       single      1.330    0.020
 COS      C3P    N4P       single      1.450    0.020
 COS      HN4    N4P       single      1.010    0.020
 COS      C2P    C3P       single      1.524    0.020
 COS      H31    C3P       single      1.092    0.020
 COS      H32    C3P       single      1.092    0.020
 COS      S1P    C2P       single      1.762    0.020
 COS      H21    C2P       single      1.092    0.020
 COS      H22    C2P       single      1.092    0.020
 COS      "S'P"  S1P       single      2.025    0.020
 COS      "HS'P" "S'P"     single      1.330    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
 COS      O5P    C5P    N4P     123.000    3.000
 COS      O5P    C5P    C6P     120.500    3.000
 COS      N4P    C5P    C6P     116.500    3.000
 COS      C5P    N4P    HN4     120.000    3.000
 COS      C5P    N4P    C3P     121.500    3.000
 COS      HN4    N4P    C3P     118.500    3.000
 COS      N4P    C3P    H31     109.470    3.000
 COS      N4P    C3P    H32     109.470    3.000
 COS      N4P    C3P    C2P     112.000    3.000
 COS      H31    C3P    H32     107.900    3.000
 COS      H31    C3P    C2P     109.470    3.000
 COS      H32    C3P    C2P     109.470    3.000
 COS      C3P    C2P    H21     109.470    3.000
 COS      C3P    C2P    H22     109.470    3.000
 COS      C3P    C2P    S1P     109.500    3.000
 COS      H21    C2P    H22     107.900    3.000
 COS      H21    C2P    S1P     109.500    3.000
 COS      H22    C2P    S1P     109.500    3.000
 COS      C2P    S1P    "S'P"    99.985    3.000
 COS      S1P    "S'P"  "HS'P"  109.500    3.000
 COS      C5P    C6P    H61     109.470    3.000
 COS      C5P    C6P    H62     109.470    3.000
 COS      C5P    C6P    C7P     109.470    3.000
 COS      H61    C6P    H62     107.900    3.000
 COS      H61    C6P    C7P     109.470    3.000
 COS      H62    C6P    C7P     109.470    3.000
 COS      C6P    C7P    H71     109.470    3.000
 COS      C6P    C7P    H72     109.470    3.000
 COS      C6P    C7P    N8P     112.000    3.000
 COS      H71    C7P    H72     107.900    3.000
 COS      H71    C7P    N8P     109.470    3.000
 COS      H72    C7P    N8P     109.470    3.000
 COS      C7P    N8P    HN8     118.500    3.000
 COS      C7P    N8P    C9P     121.500    3.000
 COS      HN8    N8P    C9P     120.000    3.000
 COS      N8P    C9P    O9P     123.000    3.000
 COS      N8P    C9P    CAP     116.500    3.000
 COS      O9P    C9P    CAP     120.500    3.000
 COS      C9P    CAP    H10     108.810    3.000
 COS      C9P    CAP    OAP     109.470    3.000
 COS      C9P    CAP    CBP     109.470    3.000
 COS      H10    CAP    OAP     109.470    3.000
 COS      H10    CAP    CBP     108.340    3.000
 COS      OAP    CAP    CBP     109.470    3.000
 COS      CAP    OAP    HO1     109.470    3.000
 COS      CAP    CBP    CDP     111.000    3.000
 COS      CAP    CBP    CEP     111.000    3.000
 COS      CAP    CBP    CCP     111.000    3.000
 COS      CDP    CBP    CEP     111.000    3.000
 COS      CDP    CBP    CCP     111.000    3.000
 COS      CEP    CBP    CCP     111.000    3.000
 COS      CBP    CDP    H133    109.470    3.000
 COS      CBP    CDP    H132    109.470    3.000
 COS      CBP    CDP    H131    109.470    3.000
 COS      H133   CDP    H132    109.470    3.000
 COS      H133   CDP    H131    109.470    3.000
 COS      H132   CDP    H131    109.470    3.000
 COS      CBP    CEP    H143    109.470    3.000
 COS      CBP    CEP    H142    109.470    3.000
 COS      CBP    CEP    H141    109.470    3.000
 COS      H143   CEP    H142    109.470    3.000
 COS      H143   CEP    H141    109.470    3.000
 COS      H142   CEP    H141    109.470    3.000
 COS      CBP    CCP    H121    109.470    3.000
 COS      CBP    CCP    H122    109.470    3.000
 COS      CBP    CCP    O6A     109.500    3.000
 COS      H121   CCP    H122    107.900    3.000
 COS      H121   CCP    O6A     109.470    3.000
 COS      H122   CCP    O6A     109.470    3.000
 COS      CCP    O6A    P2A     120.500    3.000
 COS      O6A    P2A    O4A     108.200    3.000
 COS      O6A    P2A    O5A     108.200    3.000
 COS      O6A    P2A    O3A     102.600    3.000
 COS      O4A    P2A    O5A     119.900    3.000
 COS      O4A    P2A    O3A     108.200    3.000
 COS      O5A    P2A    O3A     108.200    3.000
 COS      P2A    O3A    P1A     120.500    3.000
 COS      O3A    P1A    O1A     108.200    3.000
 COS      O3A    P1A    O2A     108.200    3.000
 COS      O3A    P1A    O5B     102.600    3.000
 COS      O1A    P1A    O2A     119.900    3.000
 COS      O1A    P1A    O5B     108.200    3.000
 COS      O2A    P1A    O5B     108.200    3.000
 COS      P1A    O5B    C5B     120.500    3.000
 COS      O5B    C5B    H51A    109.470    3.000
 COS      O5B    C5B    H52A    109.470    3.000
 COS      O5B    C5B    C4B     109.470    3.000
 COS      H51A   C5B    H52A    107.900    3.000
 COS      H51A   C5B    C4B     109.470    3.000
 COS      H52A   C5B    C4B     109.470    3.000
 COS      C5B    C4B    H4B     108.340    3.000
 COS      C5B    C4B    C3B     111.000    3.000
 COS      C5B    C4B    O4B     109.470    3.000
 COS      H4B    C4B    C3B     108.340    3.000
 COS      H4B    C4B    O4B     109.470    3.000
 COS      C3B    C4B    O4B     109.470    3.000
 COS      C4B    C3B    H3B     108.340    3.000
 COS      C4B    C3B    O3B     109.470    3.000
 COS      C4B    C3B    C2B     111.000    3.000
 COS      H3B    C3B    O3B     109.470    3.000
 COS      H3B    C3B    C2B     108.340    3.000
 COS      O3B    C3B    C2B     109.470    3.000
 COS      C3B    O3B    P3B     120.500    3.000
 COS      O3B    P3B    O9A     108.200    3.000
 COS      O3B    P3B    O8A     108.200    3.000
 COS      O3B    P3B    O7A     108.200    3.000
 COS      O9A    P3B    O8A     119.900    3.000
 COS      O9A    P3B    O7A     119.900    3.000
 COS      O8A    P3B    O7A     119.900    3.000
 COS      C3B    C2B    H2B     108.340    3.000
 COS      C3B    C2B    O2B     109.470    3.000
 COS      C3B    C2B    C1B     111.000    3.000
 COS      H2B    C2B    O2B     109.470    3.000
 COS      H2B    C2B    C1B     108.340    3.000
 COS      O2B    C2B    C1B     109.470    3.000
 COS      C2B    O2B    HO2A    109.470    3.000
 COS      C4B    O4B    C1B     111.800    3.000
 COS      O4B    C1B    H1B     109.470    3.000
 COS      O4B    C1B    N9A     109.470    3.000
 COS      O4B    C1B    C2B     109.470    3.000
 COS      H1B    C1B    N9A     109.470    3.000
 COS      H1B    C1B    C2B     108.340    3.000
 COS      N9A    C1B    C2B     109.470    3.000
 COS      C1B    N9A    C4A     126.000    3.000
 COS      C1B    N9A    C8A     126.000    3.000
 COS      C4A    N9A    C8A     108.000    3.000
 COS      N9A    C4A    N3A     132.000    3.000
 COS      N9A    C4A    C5A     108.000    3.000
 COS      N3A    C4A    C5A     120.000    3.000
 COS      C4A    N3A    C2A     120.000    3.000
 COS      N3A    C2A    H2A     120.000    3.000
 COS      N3A    C2A    N1A     120.000    3.000
 COS      H2A    C2A    N1A     120.000    3.000
 COS      N9A    C8A    H8A     126.000    3.000
 COS      N9A    C8A    N7A     108.000    3.000
 COS      H8A    C8A    N7A     126.000    3.000
 COS      C8A    N7A    C5A     108.000    3.000
 COS      N7A    C5A    C6A     132.000    3.000
 COS      N7A    C5A    C4A     108.000    3.000
 COS      C6A    C5A    C4A     120.000    3.000
 COS      C5A    C6A    N1A     120.000    3.000
 COS      C5A    C6A    N6A     120.000    3.000
 COS      N1A    C6A    N6A     120.000    3.000
 COS      C6A    N1A    C2A     120.000    3.000
 COS      C6A    N6A    H62A    120.000    3.000
 COS      C6A    N6A    H61A    120.000    3.000
 COS      H62A   N6A    H61A    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
 COS      CONST_1  O5P    C5P    N4P    C3P        0.000    0.000   0
 COS      var_1    C5P    N4P    C3P    C2P     -179.959   20.000   3
 COS      var_2    N4P    C3P    C2P    S1P     -179.998   20.000   3
 COS      var_3    C3P    C2P    S1P    "S'P"     60.008   20.000   1
 COS      var_4    C2P    S1P    "S'P"  "HS'P"   179.992   20.000   1
 COS      var_5    O5P    C5P    C6P    C7P        0.049   20.000   3
 COS      var_6    C5P    C6P    C7P    N8P     -179.985   20.000   3
 COS      var_7    C6P    C7P    N8P    C9P     -179.991   20.000   3
 COS      CONST_2  C7P    N8P    C9P    CAP      180.000    0.000   0
 COS      var_8    N8P    C9P    CAP    CBP       70.858   20.000   3
 COS      var_9    C9P    CAP    OAP    HO1      -60.001   20.000   1
 COS      var_10   C9P    CAP    CBP    CCP       54.096   20.000   1
 COS      var_11   CAP    CBP    CDP    H131      66.954   20.000   1
 COS      var_12   CAP    CBP    CEP    H141     -56.224   20.000   1
 COS      var_13   CAP    CBP    CCP    O6A      179.985   20.000   1
 COS      var_14   CBP    CCP    O6A    P2A      179.978   20.000   1
 COS      var_15   CCP    O6A    P2A    O3A      179.996   20.000   1
 COS      var_16   O6A    P2A    O3A    P1A      179.987   20.000   1
 COS      var_17   P2A    O3A    P1A    O5B      179.996   20.000   1
 COS      var_18   O3A    P1A    O5B    C5B     -179.984   20.000   1
 COS      var_19   P1A    O5B    C5B    C4B     -179.982   20.000   1
 COS      var_20   O5B    C5B    C4B    O4B       61.689   20.000   3
 COS      var_21   C5B    C4B    C3B    C2B     -120.000   20.000   3
 COS      var_22   C4B    C3B    O3B    P3B     -123.757   20.000   1
 COS      var_23   C3B    O3B    P3B    O7A       59.996   20.000   1
 COS      var_24   C4B    C3B    C2B    O2B     -150.000   20.000   3
 COS      var_25   C3B    C2B    O2B    HO2A     174.111   20.000   1
 COS      var_26   C5B    C4B    O4B    C1B      150.000   20.000   1
 COS      var_27   C4B    O4B    C1B    N9A     -150.000   20.000   1
 COS      var_28   O4B    C1B    C2B    C3B       30.000   20.000   3
 COS      var_29   O4B    C1B    N9A    C8A       28.590   20.000   1
 COS      CONST_3  C1B    N9A    C4A    N3A        0.000    0.000   0
 COS      CONST_4  N9A    C4A    C5A    N7A        0.000    0.000   0
 COS      CONST_5  N9A    C4A    N3A    C2A      180.000    0.000   0
 COS      CONST_6  C4A    N3A    C2A    N1A        0.000    0.000   0
 COS      CONST_7  C1B    N9A    C8A    N7A      180.000    0.000   0
 COS      CONST_8  N9A    C8A    N7A    C5A        0.000    0.000   0
 COS      CONST_9  C8A    N7A    C5A    C6A      180.000    0.000   0
 COS      CONST_10 N7A    C5A    C6A    N6A        0.000    0.000   0
 COS      CONST_11 C5A    C6A    N1A    C2A        0.000    0.000   0
 COS      CONST_12 C6A    N1A    C2A    N3A        0.000    0.000   0
 COS      CONST_13 C5A    C6A    N6A    H61A     179.966    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
 COS      chir_01  C1B    N9A    C2B    O4B       negativ
 COS      chir_02  C2B    C1B    O2B    C3B       positiv
 COS      chir_03  C3B    C2B    O3B    C4B       positiv
 COS      chir_04  C4B    C3B    O4B    C5B       positiv
 COS      chir_05  CBP    CCP    CDP    CEP       negativ
 COS      chir_06  CAP    CBP    OAP    C9P       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
 COS      plan-1    N1A       0.020
 COS      plan-1    C2A       0.020
 COS      plan-1    C6A       0.020
 COS      plan-1    N3A       0.020
 COS      plan-1    H2A       0.020
 COS      plan-1    C4A       0.020
 COS      plan-1    C5A       0.020
 COS      plan-1    N9A       0.020
 COS      plan-1    N7A       0.020
 COS      plan-1    C8A       0.020
 COS      plan-1    N6A       0.020
 COS      plan-1    H8A       0.020
 COS      plan-1    C1B       0.020
 COS      plan-1    H62A      0.020
 COS      plan-1    H61A      0.020
 COS      plan-2    N6A       0.020
 COS      plan-2    C6A       0.020
 COS      plan-2    H61A      0.020
 COS      plan-2    H62A      0.020
 COS      plan-3    C9P       0.020
 COS      plan-3    CAP       0.020
 COS      plan-3    O9P       0.020
 COS      plan-3    N8P       0.020
 COS      plan-3    HN8       0.020
 COS      plan-4    N8P       0.020
 COS      plan-4    C9P       0.020
 COS      plan-4    C7P       0.020
 COS      plan-4    HN8       0.020
 COS      plan-5    C5P       0.020
 COS      plan-5    C6P       0.020
 COS      plan-5    O5P       0.020
 COS      plan-5    N4P       0.020
 COS      plan-5    HN4       0.020
 COS      plan-6    N4P       0.020
 COS      plan-6    C5P       0.020
 COS      plan-6    C3P       0.020
 COS      plan-6    HN4       0.020
# ------------------------------------------------------