File: VSC.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
VSC      VSC '.                                   ' non-polymer        79  43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VSC
#
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
 VSC           O23    O    O         0.000      0.000    0.000    0.000
 VSC           C22    C    C         0.000      0.250   -0.168    1.189
 VSC           O24    O    O2        0.000      1.090    0.621    1.923
 VSC           C25    C    CH2       0.000      1.701    1.708    1.218
 VSC           H251   H    H         0.000      0.929    2.373    0.826
 VSC           H252   H    H         0.000      2.299    1.320    0.390
 VSC           C26    C    CR6       0.000      2.587    2.468    2.162
 VSC           C31    C    CR16      0.000      3.921    2.103    2.298
 VSC           H311   H    H         0.000      4.320    1.275    1.726
 VSC           C30    C    CR16      0.000      4.744    2.810    3.175
 VSC           H301   H    H         0.000      5.784    2.530    3.287
 VSC           C29    C    CR16      0.000      4.227    3.877    3.909
 VSC           H291   H    H         0.000      4.865    4.426    4.590
 VSC           C28    C    CR16      0.000      2.888    4.238    3.767
 VSC           H281   H    H         0.000      2.486    5.066    4.337
 VSC           C27    C    CR16      0.000      2.064    3.531    2.890
 VSC           H271   H    H         0.000      1.023    3.808    2.777
 VSC           N21    N    NH1       0.000     -0.266   -1.169    1.987
 VSC           H21    H    H         0.000      0.018   -1.200    2.956
 VSC           C13    C    CH1       0.000     -1.187   -2.173    1.518
 VSC           H131   H    H         0.000     -0.983   -2.379    0.458
 VSC           C14    C    CH2       0.000     -1.073   -3.480    2.312
 VSC           H141   H    H         0.000     -1.999   -4.040    2.169
 VSC           H142   H    H         0.000     -0.965   -3.221    3.367
 VSC           C15    C    CR6       0.000      0.100   -4.325    1.878
 VSC           C20    C    CR16      0.000      1.329   -4.152    2.494
 VSC           H201   H    H         0.000      1.447   -3.416    3.280
 VSC           C19    C    CR16      0.000      2.413   -4.933    2.093
 VSC           H191   H    H         0.000      3.378   -4.805    2.567
 VSC           C18    C    CR16      0.000      2.253   -5.878    1.080
 VSC           H181   H    H         0.000      3.095   -6.485    0.768
 VSC           C17    C    CR16      0.000      1.011   -6.042    0.468
 VSC           H171   H    H         0.000      0.887   -6.777   -0.319
 VSC           C16    C    CR16      0.000     -0.073   -5.261    0.870
 VSC           H161   H    H         0.000     -1.040   -5.384    0.398
 VSC           C11    C    C         0.000     -2.591   -1.595    1.651
 VSC           O12    O    O         0.000     -2.922   -0.845    2.567
 VSC           N10    N    NH1       0.000     -3.413   -1.976    0.599
 VSC           H10    H    H         0.000     -3.037   -2.599   -0.101
 VSC           C9     C    CH1       0.000     -4.778   -1.526    0.456
 VSC           H91    H    H         0.000     -4.867   -0.533    0.916
 VSC           C1     C    CH2       0.000     -5.160   -1.410   -1.030
 VSC           H11    H    H         0.000     -6.183   -1.033   -1.085
 VSC           H12    H    H         0.000     -5.119   -2.410   -1.466
 VSC           C2     C    CH2       0.000     -4.226   -0.473   -1.806
 VSC           H21A   H    H         0.000     -3.202   -0.836   -1.691
 VSC           H22    H    H         0.000     -4.307    0.527   -1.375
 VSC           C3     C    CR6       0.000     -4.582   -0.422   -3.270
 VSC           C8     C    CR16      0.000     -5.490    0.524   -3.718
 VSC           H81    H    H         0.000     -5.941    1.220   -3.021
 VSC           C7     C    CR16      0.000     -5.819    0.572   -5.072
 VSC           H71    H    H         0.000     -6.527    1.308   -5.432
 VSC           C6     C    CR16      0.000     -5.235   -0.329   -5.963
 VSC           H61    H    H         0.000     -5.490   -0.293   -7.015
 VSC           C5     C    CR16      0.000     -4.322   -1.276   -5.500
 VSC           H51    H    H         0.000     -3.868   -1.975   -6.192
 VSC           C4     C    CR16      0.000     -3.993   -1.323   -4.145
 VSC           H41    H    H         0.000     -3.284   -2.056   -3.780
 VSC           C32    C    CH2       0.000     -5.741   -2.486    1.178
 VSC           H321   H    H         0.000     -5.686   -3.442    0.653
 VSC           H322   H    H         0.000     -6.744   -2.069    1.067
 VSC           C33    C    CH2       0.000     -5.437   -2.698    2.658
 VSC           H331   H    H         0.000     -5.448   -1.720    3.142
 VSC           H332   H    H         0.000     -4.435   -3.128    2.732
 VSC           S34    S    ST        0.000     -6.596   -3.764    3.453
 VSC           O37    O    OS        0.000     -6.555   -5.054    2.788
 VSC           O36    O    OS        0.000     -7.839   -3.032    3.627
 VSC           O35    O    O2        0.000     -5.817   -3.865    4.885
 VSC           C36    C    CR6       0.000     -6.287   -4.602    5.945
 VSC           C41    C    CR16      0.000     -5.513   -5.636    6.455
 VSC           H411   H    H         0.000     -4.547   -5.859    6.021
 VSC           C40    C    CR16      0.000     -5.990   -6.385    7.530
 VSC           H401   H    H         0.000     -5.392   -7.193    7.935
 VSC           C39    C    CR16      0.000     -7.236   -6.093    8.086
 VSC           H391   H    H         0.000     -7.606   -6.675    8.921
 VSC           C38    C    CR16      0.000     -8.004   -5.052    7.566
 VSC           H381   H    H         0.000     -8.971   -4.825    7.998
 VSC           C37    C    CR16      0.000     -7.528   -4.303    6.490
 VSC           H371   H    H         0.000     -8.122   -3.494    6.083
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
 VSC      O23    n/a    C22    START
 VSC      C22    O23    N21    .
 VSC      O24    C22    C25    .
 VSC      C25    O24    C26    .
 VSC      H251   C25    .      .
 VSC      H252   C25    .      .
 VSC      C26    C25    C31    .
 VSC      C31    C26    C30    .
 VSC      H311   C31    .      .
 VSC      C30    C31    C29    .
 VSC      H301   C30    .      .
 VSC      C29    C30    C28    .
 VSC      H291   C29    .      .
 VSC      C28    C29    C27    .
 VSC      H281   C28    .      .
 VSC      C27    C28    H271   .
 VSC      H271   C27    .      .
 VSC      N21    C22    C13    .
 VSC      H21    N21    .      .
 VSC      C13    N21    C11    .
 VSC      H131   C13    .      .
 VSC      C14    C13    C15    .
 VSC      H141   C14    .      .
 VSC      H142   C14    .      .
 VSC      C15    C14    C20    .
 VSC      C20    C15    C19    .
 VSC      H201   C20    .      .
 VSC      C19    C20    C18    .
 VSC      H191   C19    .      .
 VSC      C18    C19    C17    .
 VSC      H181   C18    .      .
 VSC      C17    C18    C16    .
 VSC      H171   C17    .      .
 VSC      C16    C17    H161   .
 VSC      H161   C16    .      .
 VSC      C11    C13    N10    .
 VSC      O12    C11    .      .
 VSC      N10    C11    C9     .
 VSC      H10    N10    .      .
 VSC      C9     N10    C32    .
 VSC      H91    C9     .      .
 VSC      C1     C9     C2     .
 VSC      H11    C1     .      .
 VSC      H12    C1     .      .
 VSC      C2     C1     C3     .
 VSC      H21A   C2     .      .
 VSC      H22    C2     .      .
 VSC      C3     C2     C8     .
 VSC      C8     C3     C7     .
 VSC      H81    C8     .      .
 VSC      C7     C8     C6     .
 VSC      H71    C7     .      .
 VSC      C6     C7     C5     .
 VSC      H61    C6     .      .
 VSC      C5     C6     C4     .
 VSC      H51    C5     .      .
 VSC      C4     C5     H41    .
 VSC      H41    C4     .      .
 VSC      C32    C9     C33    .
 VSC      H321   C32    .      .
 VSC      H322   C32    .      .
 VSC      C33    C32    S34    .
 VSC      H331   C33    .      .
 VSC      H332   C33    .      .
 VSC      S34    C33    O35    .
 VSC      O37    S34    .      .
 VSC      O36    S34    .      .
 VSC      O35    S34    C36    .
 VSC      C36    O35    C41    .
 VSC      C41    C36    C40    .
 VSC      H411   C41    .      .
 VSC      C40    C41    C39    .
 VSC      H401   C40    .      .
 VSC      C39    C40    C38    .
 VSC      H391   C39    .      .
 VSC      C38    C39    C37    .
 VSC      H381   C38    .      .
 VSC      C37    C38    H371   .
 VSC      H371   C37    .      END
 VSC      C26    C27    .    ADD
 VSC      C15    C16    .    ADD
 VSC      C3     C4     .    ADD
 VSC      C36    C37    .    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
 VSC      C1     C9        single      1.524    0.020
 VSC      C2     C1        single      1.524    0.020
 VSC      H11    C1        single      1.092    0.020
 VSC      H12    C1        single      1.092    0.020
 VSC      C32    C9        single      1.524    0.020
 VSC      C9     N10       single      1.450    0.020
 VSC      H91    C9        single      1.099    0.020
 VSC      C33    C32       single      1.524    0.020
 VSC      H321   C32       single      1.092    0.020
 VSC      H322   C32       single      1.092    0.020
 VSC      S34    C33       single      1.662    0.020
 VSC      H331   C33       single      1.092    0.020
 VSC      H332   C33       single      1.092    0.020
 VSC      O37    S34       double      1.436    0.020
 VSC      O36    S34       double      1.436    0.020
 VSC      O35    S34       single      1.535    0.020
 VSC      C36    O35       single      1.370    0.020
 VSC      N10    C11       single      1.330    0.020
 VSC      H10    N10       single      1.010    0.020
 VSC      O12    C11       double      1.220    0.020
 VSC      C11    C13       single      1.500    0.020
 VSC      C13    N21       single      1.450    0.020
 VSC      C14    C13       single      1.524    0.020
 VSC      H131   C13       single      1.099    0.020
 VSC      N21    C22       single      1.330    0.020
 VSC      H21    N21       single      1.010    0.020
 VSC      O24    C22       single      1.454    0.020
 VSC      C22    O23       double      1.220    0.020
 VSC      C25    O24       single      1.426    0.020
 VSC      C26    C25       single      1.511    0.020
 VSC      H251   C25       single      1.092    0.020
 VSC      H252   C25       single      1.092    0.020
 VSC      C26    C27       double      1.390    0.020
 VSC      C31    C26       single      1.390    0.020
 VSC      C27    C28       single      1.390    0.020
 VSC      H271   C27       single      1.083    0.020
 VSC      C28    C29       double      1.390    0.020
 VSC      H281   C28       single      1.083    0.020
 VSC      C29    C30       single      1.390    0.020
 VSC      H291   C29       single      1.083    0.020
 VSC      C30    C31       double      1.390    0.020
 VSC      H301   C30       single      1.083    0.020
 VSC      H311   C31       single      1.083    0.020
 VSC      C15    C14       single      1.511    0.020
 VSC      H141   C14       single      1.092    0.020
 VSC      H142   C14       single      1.092    0.020
 VSC      C15    C16       double      1.390    0.020
 VSC      C20    C15       single      1.390    0.020
 VSC      C16    C17       single      1.390    0.020
 VSC      H161   C16       single      1.083    0.020
 VSC      C17    C18       double      1.390    0.020
 VSC      H171   C17       single      1.083    0.020
 VSC      C18    C19       single      1.390    0.020
 VSC      H181   C18       single      1.083    0.020
 VSC      C19    C20       double      1.390    0.020
 VSC      H191   C19       single      1.083    0.020
 VSC      H201   C20       single      1.083    0.020
 VSC      C3     C2        single      1.511    0.020
 VSC      H21A   C2        single      1.092    0.020
 VSC      H22    C2        single      1.092    0.020
 VSC      C3     C4        double      1.390    0.020
 VSC      C8     C3        single      1.390    0.020
 VSC      C4     C5        single      1.390    0.020
 VSC      H41    C4        single      1.083    0.020
 VSC      C5     C6        double      1.390    0.020
 VSC      H51    C5        single      1.083    0.020
 VSC      C6     C7        single      1.390    0.020
 VSC      H61    C6        single      1.083    0.020
 VSC      C7     C8        double      1.390    0.020
 VSC      H71    C7        single      1.083    0.020
 VSC      H81    C8        single      1.083    0.020
 VSC      C36    C37       double      1.390    0.020
 VSC      C41    C36       single      1.390    0.020
 VSC      C37    C38       single      1.390    0.020
 VSC      H371   C37       single      1.083    0.020
 VSC      C38    C39       double      1.390    0.020
 VSC      H381   C38       single      1.083    0.020
 VSC      C39    C40       single      1.390    0.020
 VSC      H391   C39       single      1.083    0.020
 VSC      C40    C41       double      1.390    0.020
 VSC      H401   C40       single      1.083    0.020
 VSC      H411   C41       single      1.083    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
 VSC      O23    C22    O24     119.000    3.000
 VSC      O23    C22    N21     123.000    3.000
 VSC      O24    C22    N21     118.000    3.000
 VSC      C22    O24    C25     120.000    3.000
 VSC      O24    C25    H251    109.470    3.000
 VSC      O24    C25    H252    109.470    3.000
 VSC      O24    C25    C26     109.470    3.000
 VSC      H251   C25    H252    107.900    3.000
 VSC      H251   C25    C26     109.470    3.000
 VSC      H252   C25    C26     109.470    3.000
 VSC      C25    C26    C31     120.000    3.000
 VSC      C25    C26    C27     120.000    3.000
 VSC      C31    C26    C27     120.000    3.000
 VSC      C26    C31    H311    120.000    3.000
 VSC      C26    C31    C30     120.000    3.000
 VSC      H311   C31    C30     120.000    3.000
 VSC      C31    C30    H301    120.000    3.000
 VSC      C31    C30    C29     120.000    3.000
 VSC      H301   C30    C29     120.000    3.000
 VSC      C30    C29    H291    120.000    3.000
 VSC      C30    C29    C28     120.000    3.000
 VSC      H291   C29    C28     120.000    3.000
 VSC      C29    C28    H281    120.000    3.000
 VSC      C29    C28    C27     120.000    3.000
 VSC      H281   C28    C27     120.000    3.000
 VSC      C28    C27    H271    120.000    3.000
 VSC      C28    C27    C26     120.000    3.000
 VSC      H271   C27    C26     120.000    3.000
 VSC      C22    N21    H21     120.000    3.000
 VSC      C22    N21    C13     121.500    3.000
 VSC      H21    N21    C13     118.500    3.000
 VSC      N21    C13    H131    108.550    3.000
 VSC      N21    C13    C14     110.000    3.000
 VSC      N21    C13    C11     111.600    3.000
 VSC      H131   C13    C14     108.340    3.000
 VSC      H131   C13    C11     108.810    3.000
 VSC      C14    C13    C11     109.470    3.000
 VSC      C13    C14    H141    109.470    3.000
 VSC      C13    C14    H142    109.470    3.000
 VSC      C13    C14    C15     109.470    3.000
 VSC      H141   C14    H142    107.900    3.000
 VSC      H141   C14    C15     109.470    3.000
 VSC      H142   C14    C15     109.470    3.000
 VSC      C14    C15    C20     120.000    3.000
 VSC      C14    C15    C16     120.000    3.000
 VSC      C20    C15    C16     120.000    3.000
 VSC      C15    C20    H201    120.000    3.000
 VSC      C15    C20    C19     120.000    3.000
 VSC      H201   C20    C19     120.000    3.000
 VSC      C20    C19    H191    120.000    3.000
 VSC      C20    C19    C18     120.000    3.000
 VSC      H191   C19    C18     120.000    3.000
 VSC      C19    C18    H181    120.000    3.000
 VSC      C19    C18    C17     120.000    3.000
 VSC      H181   C18    C17     120.000    3.000
 VSC      C18    C17    H171    120.000    3.000
 VSC      C18    C17    C16     120.000    3.000
 VSC      H171   C17    C16     120.000    3.000
 VSC      C17    C16    H161    120.000    3.000
 VSC      C17    C16    C15     120.000    3.000
 VSC      H161   C16    C15     120.000    3.000
 VSC      C13    C11    O12     120.500    3.000
 VSC      C13    C11    N10     116.500    3.000
 VSC      O12    C11    N10     123.000    3.000
 VSC      C11    N10    H10     120.000    3.000
 VSC      C11    N10    C9      121.500    3.000
 VSC      H10    N10    C9      118.500    3.000
 VSC      N10    C9     H91     108.550    3.000
 VSC      N10    C9     C1      110.000    3.000
 VSC      N10    C9     C32     110.000    3.000
 VSC      H91    C9     C1      108.340    3.000
 VSC      H91    C9     C32     108.340    3.000
 VSC      C1     C9     C32     109.470    3.000
 VSC      C9     C1     H11     109.470    3.000
 VSC      C9     C1     H12     109.470    3.000
 VSC      C9     C1     C2      111.000    3.000
 VSC      H11    C1     H12     107.900    3.000
 VSC      H11    C1     C2      109.470    3.000
 VSC      H12    C1     C2      109.470    3.000
 VSC      C1     C2     H21A    109.470    3.000
 VSC      C1     C2     H22     109.470    3.000
 VSC      C1     C2     C3      109.470    3.000
 VSC      H21A   C2     H22     107.900    3.000
 VSC      H21A   C2     C3      109.470    3.000
 VSC      H22    C2     C3      109.470    3.000
 VSC      C2     C3     C8      120.000    3.000
 VSC      C2     C3     C4      120.000    3.000
 VSC      C8     C3     C4      120.000    3.000
 VSC      C3     C8     H81     120.000    3.000
 VSC      C3     C8     C7      120.000    3.000
 VSC      H81    C8     C7      120.000    3.000
 VSC      C8     C7     H71     120.000    3.000
 VSC      C8     C7     C6      120.000    3.000
 VSC      H71    C7     C6      120.000    3.000
 VSC      C7     C6     H61     120.000    3.000
 VSC      C7     C6     C5      120.000    3.000
 VSC      H61    C6     C5      120.000    3.000
 VSC      C6     C5     H51     120.000    3.000
 VSC      C6     C5     C4      120.000    3.000
 VSC      H51    C5     C4      120.000    3.000
 VSC      C5     C4     H41     120.000    3.000
 VSC      C5     C4     C3      120.000    3.000
 VSC      H41    C4     C3      120.000    3.000
 VSC      C9     C32    H321    109.470    3.000
 VSC      C9     C32    H322    109.470    3.000
 VSC      C9     C32    C33     111.000    3.000
 VSC      H321   C32    H322    107.900    3.000
 VSC      H321   C32    C33     109.470    3.000
 VSC      H322   C32    C33     109.470    3.000
 VSC      C32    C33    H331    109.470    3.000
 VSC      C32    C33    H332    109.470    3.000
 VSC      C32    C33    S34     109.500    3.000
 VSC      H331   C33    H332    107.900    3.000
 VSC      H331   C33    S34     109.500    3.000
 VSC      H332   C33    S34     109.500    3.000
 VSC      C33    S34    O37     109.500    3.000
 VSC      C33    S34    O36     109.500    3.000
 VSC      C33    S34    O35     109.500    3.000
 VSC      O37    S34    O36     109.500    3.000
 VSC      O37    S34    O35     109.500    3.000
 VSC      O36    S34    O35     109.500    3.000
 VSC      S34    O35    C36     120.000    3.000
 VSC      O35    C36    C41     120.000    3.000
 VSC      O35    C36    C37     120.000    3.000
 VSC      C41    C36    C37     120.000    3.000
 VSC      C36    C41    H411    120.000    3.000
 VSC      C36    C41    C40     120.000    3.000
 VSC      H411   C41    C40     120.000    3.000
 VSC      C41    C40    H401    120.000    3.000
 VSC      C41    C40    C39     120.000    3.000
 VSC      H401   C40    C39     120.000    3.000
 VSC      C40    C39    H391    120.000    3.000
 VSC      C40    C39    C38     120.000    3.000
 VSC      H391   C39    C38     120.000    3.000
 VSC      C39    C38    H381    120.000    3.000
 VSC      C39    C38    C37     120.000    3.000
 VSC      H381   C38    C37     120.000    3.000
 VSC      C38    C37    H371    120.000    3.000
 VSC      C38    C37    C36     120.000    3.000
 VSC      H371   C37    C36     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
 VSC      var_1    O23    C22    O24    C25       -0.018   20.000   1
 VSC      var_2    C22    O24    C25    C26     -179.994   20.000   1
 VSC      var_3    O24    C25    C26    C31       90.048   20.000   2
 VSC      CONST_1  C25    C26    C27    C28      180.000    0.000   0
 VSC      CONST_2  C25    C26    C31    C30      180.000    0.000   0
 VSC      CONST_3  C26    C31    C30    C29        0.000    0.000   0
 VSC      CONST_4  C31    C30    C29    C28        0.000    0.000   0
 VSC      CONST_5  C30    C29    C28    C27        0.000    0.000   0
 VSC      CONST_6  C29    C28    C27    C26        0.000    0.000   0
 VSC      CONST_7  O23    C22    N21    C13        0.000    0.000   0
 VSC      var_4    C22    N21    C13    C11      -86.744   20.000   3
 VSC      var_5    N21    C13    C14    C15      -79.307   20.000   3
 VSC      var_6    C13    C14    C15    C20       90.012   20.000   2
 VSC      CONST_8  C14    C15    C16    C17      180.000    0.000   0
 VSC      CONST_9  C14    C15    C20    C19      180.000    0.000   0
 VSC      CONST_10 C15    C20    C19    C18        0.000    0.000   0
 VSC      CONST_11 C20    C19    C18    C17        0.000    0.000   0
 VSC      CONST_12 C19    C18    C17    C16        0.000    0.000   0
 VSC      CONST_13 C18    C17    C16    C15        0.000    0.000   0
 VSC      var_7    N21    C13    C11    N10      142.819   20.000   3
 VSC      CONST_14 C13    C11    N10    C9       180.000    0.000   0
 VSC      var_8    C11    N10    C9     C32      -89.542   20.000   3
 VSC      var_9    N10    C9     C1     C2       -56.951   20.000   3
 VSC      var_10   C9     C1     C2     C3       177.487   20.000   3
 VSC      var_11   C1     C2     C3     C8        90.006   20.000   2
 VSC      CONST_15 C2     C3     C4     C5       180.000    0.000   0
 VSC      CONST_16 C2     C3     C8     C7       180.000    0.000   0
 VSC      CONST_17 C3     C8     C7     C6         0.000    0.000   0
 VSC      CONST_18 C8     C7     C6     C5         0.000    0.000   0
 VSC      CONST_19 C7     C6     C5     C4         0.000    0.000   0
 VSC      CONST_20 C6     C5     C4     C3         0.000    0.000   0
 VSC      var_12   N10    C9     C32    C33       56.160   20.000   3
 VSC      var_13   C9     C32    C33    S34      178.142   20.000   3
 VSC      var_14   C32    C33    S34    O35      173.175   20.000   1
 VSC      var_15   C33    S34    O35    C36      179.997   20.000   1
 VSC      var_16   S34    O35    C36    C41      120.039   20.000   1
 VSC      CONST_21 O35    C36    C37    C38      180.000    0.000   0
 VSC      CONST_22 O35    C36    C41    C40      180.000    0.000   0
 VSC      CONST_23 C36    C41    C40    C39        0.000    0.000   0
 VSC      CONST_24 C41    C40    C39    C38        0.000    0.000   0
 VSC      CONST_25 C40    C39    C38    C37        0.000    0.000   0
 VSC      CONST_26 C39    C38    C37    C36        0.000    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
 VSC      chir_01  C9     C1     C32    N10       negativ
 VSC      chir_02  S34    C33    O37    O36       positiv
 VSC      chir_03  C13    C11    N21    C14       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
 VSC      plan-1    N10       0.020
 VSC      plan-1    C9        0.020
 VSC      plan-1    C11       0.020
 VSC      plan-1    H10       0.020
 VSC      plan-2    C11       0.020
 VSC      plan-2    N10       0.020
 VSC      plan-2    O12       0.020
 VSC      plan-2    C13       0.020
 VSC      plan-2    H10       0.020
 VSC      plan-3    N21       0.020
 VSC      plan-3    C13       0.020
 VSC      plan-3    C22       0.020
 VSC      plan-3    H21       0.020
 VSC      plan-4    C22       0.020
 VSC      plan-4    N21       0.020
 VSC      plan-4    O24       0.020
 VSC      plan-4    O23       0.020
 VSC      plan-4    H21       0.020
 VSC      plan-5    C26       0.020
 VSC      plan-5    C25       0.020
 VSC      plan-5    C27       0.020
 VSC      plan-5    C31       0.020
 VSC      plan-5    C28       0.020
 VSC      plan-5    C29       0.020
 VSC      plan-5    C30       0.020
 VSC      plan-5    H271      0.020
 VSC      plan-5    H281      0.020
 VSC      plan-5    H291      0.020
 VSC      plan-5    H301      0.020
 VSC      plan-5    H311      0.020
 VSC      plan-6    C15       0.020
 VSC      plan-6    C14       0.020
 VSC      plan-6    C16       0.020
 VSC      plan-6    C20       0.020
 VSC      plan-6    C17       0.020
 VSC      plan-6    C18       0.020
 VSC      plan-6    C19       0.020
 VSC      plan-6    H161      0.020
 VSC      plan-6    H171      0.020
 VSC      plan-6    H181      0.020
 VSC      plan-6    H191      0.020
 VSC      plan-6    H201      0.020
 VSC      plan-7    C3        0.020
 VSC      plan-7    C2        0.020
 VSC      plan-7    C4        0.020
 VSC      plan-7    C8        0.020
 VSC      plan-7    C5        0.020
 VSC      plan-7    C6        0.020
 VSC      plan-7    C7        0.020
 VSC      plan-7    H41       0.020
 VSC      plan-7    H51       0.020
 VSC      plan-7    H61       0.020
 VSC      plan-7    H71       0.020
 VSC      plan-7    H81       0.020
 VSC      plan-8    C36       0.020
 VSC      plan-8    O35       0.020
 VSC      plan-8    C37       0.020
 VSC      plan-8    C41       0.020
 VSC      plan-8    C38       0.020
 VSC      plan-8    C39       0.020
 VSC      plan-8    C40       0.020
 VSC      plan-8    H371      0.020
 VSC      plan-8    H381      0.020
 VSC      plan-8    H391      0.020
 VSC      plan-8    H401      0.020
 VSC      plan-8    H411      0.020
# ------------------------------------------------------