File: 2CS.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
2CS      2CS '"3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBE' non-polymer        75  41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2CS
#
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
 2CS           CL17   CL   CL        0.000      0.000    0.000    0.000
 2CS           C16    C    CR6       0.000     -1.545   -0.788   -0.073
 2CS           C13    C    CR16      0.000     -1.942   -1.630    0.952
 2CS           H13    H    H         0.000     -1.288   -1.797    1.799
 2CS           C12    C    CR16      0.000     -3.171   -2.257    0.893
 2CS           H12    H    H         0.000     -3.481   -2.916    1.695
 2CS           C15    C    CR16      0.000     -2.378   -0.580   -1.157
 2CS           H15    H    H         0.000     -2.067    0.076   -1.961
 2CS           C14    C    CR16      0.000     -3.609   -1.207   -1.214
 2CS           H14    H    H         0.000     -4.261   -1.044   -2.063
 2CS           C11    C    CR6       0.000     -4.006   -2.044   -0.188
 2CS           C10    C    CH2       0.000     -5.347   -2.728   -0.251
 2CS           H101   H    H         0.000     -5.454   -3.396    0.606
 2CS           H102   H    H         0.000     -5.417   -3.308   -1.174
 2CS           N9     N    NR5       0.000     -6.411   -1.722   -0.223
 2CS           C8     C    CR5       0.000     -7.619   -1.828   -0.873
 2CS           C7     C    CH2       0.000     -8.047   -3.000   -1.721
 2CS           H71    H    H         0.000     -9.137   -3.070   -1.719
 2CS           H72    H    H         0.000     -7.624   -3.919   -1.310
 2CS           C2     C    CT        0.000     -7.548   -2.802   -3.153
 2CS           C6     C    CH3       0.000     -8.006   -1.436   -3.667
 2CS           H63    H    H         0.000     -9.064   -1.387   -3.652
 2CS           H62    H    H         0.000     -7.610   -0.673   -3.047
 2CS           H61    H    H         0.000     -7.661   -1.297   -4.659
 2CS           C3     C    C         0.000     -8.112   -3.885   -4.035
 2CS           O5     O    OC       -0.500     -7.827   -3.911   -5.253
 2CS           O4     O    OC       -0.500     -8.863   -4.759   -3.549
 2CS           C1     C    CH3       0.000     -6.020   -2.870   -3.174
 2CS           H13A   H    H         0.000     -5.678   -2.864   -4.177
 2CS           H12A   H    H         0.000     -5.621   -2.032   -2.662
 2CS           H11    H    H         0.000     -5.698   -3.759   -2.698
 2CS           C18    C    CR56      0.000     -6.352   -0.524    0.458
 2CS           C19    C    CR16      0.000     -5.380    0.070    1.258
 2CS           H19    H    H         0.000     -4.444   -0.442    1.443
 2CS           C21    C    CR56      0.000     -7.567    0.145    0.232
 2CS           C36    C    CR5       0.000     -8.363   -0.733   -0.632
 2CS           S37    S    S2        0.000     -9.986   -0.414   -1.243
 2CS           C38    C    CT        0.000    -11.050   -0.980    0.113
 2CS           C40    C    CH3       0.000    -10.816   -0.105    1.345
 2CS           H403   H    H         0.000    -11.436   -0.436    2.138
 2CS           H402   H    H         0.000     -9.800   -0.174    1.640
 2CS           H401   H    H         0.000    -11.048    0.902    1.113
 2CS           C39    C    CH3       0.000    -10.715   -2.435    0.449
 2CS           H393   H    H         0.000    -11.393   -2.795    1.179
 2CS           H392   H    H         0.000    -10.792   -3.028   -0.426
 2CS           H391   H    H         0.000     -9.727   -2.493    0.827
 2CS           C41    C    CH3       0.000    -12.516   -0.880   -0.314
 2CS           H413   H    H         0.000    -13.139   -1.210    0.477
 2CS           H412   H    H         0.000    -12.748    0.127   -0.548
 2CS           H411   H    H         0.000    -12.679   -1.486   -1.167
 2CS           C22    C    CR16      0.000     -7.792    1.397    0.808
 2CS           H22    H    H         0.000     -8.729    1.914    0.639
 2CS           C23    C    CR6       0.000     -6.814    1.972    1.594
 2CS           C20    C    CR16      0.000     -5.609    1.308    1.814
 2CS           H20    H    H         0.000     -4.846    1.770    2.427
 2CS           O24    O    O2        0.000     -7.028    3.191    2.158
 2CS           C25    C    CH2       0.000     -5.974    3.729    2.961
 2CS           H251   H    H         0.000     -5.073    3.839    2.353
 2CS           H252   H    H         0.000     -5.770    3.052    3.793
 2CS           C26    C    CR6       0.000     -6.388    5.075    3.497
 2CS           C27    C    CR16      0.000     -7.644    5.580    3.166
 2CS           H27    H    H         0.000     -8.308    5.007    2.531
 2CS           N35    N    NRD6      0.000     -5.557    5.740    4.262
 2CS           C30    C    CR66      0.000     -5.880    6.937    4.761
 2CS           C29    C    CR66      0.000     -7.141    7.509    4.465
 2CS           C28    C    CR16      0.000     -8.037    6.798    3.643
 2CS           H28    H    H         0.000     -9.009    7.205    3.397
 2CS           C34    C    CR16      0.000     -7.474    8.767    4.992
 2CS           H34    H    H         0.000     -8.436    9.213    4.770
 2CS           C33    C    CR16      0.000     -6.581    9.423    5.782
 2CS           H33    H    H         0.000     -6.840   10.393    6.189
 2CS           C32    C    CR16      0.000     -5.340    8.864    6.076
 2CS           H32    H    H         0.000     -4.647    9.406    6.708
 2CS           C31    C    CR16      0.000     -4.984    7.646    5.582
 2CS           H31    H    H         0.000     -4.015    7.225    5.819
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
 2CS      CL17   n/a    C16    START
 2CS      C16    CL17   C15    .
 2CS      C13    C16    C12    .
 2CS      H13    C13    .      .
 2CS      C12    C13    H12    .
 2CS      H12    C12    .      .
 2CS      C15    C16    C14    .
 2CS      H15    C15    .      .
 2CS      C14    C15    C11    .
 2CS      H14    C14    .      .
 2CS      C11    C14    C10    .
 2CS      C10    C11    N9     .
 2CS      H101   C10    .      .
 2CS      H102   C10    .      .
 2CS      N9     C10    C18    .
 2CS      C8     N9     C7     .
 2CS      C7     C8     C2     .
 2CS      H71    C7     .      .
 2CS      H72    C7     .      .
 2CS      C2     C7     C1     .
 2CS      C6     C2     H61    .
 2CS      H63    C6     .      .
 2CS      H62    C6     .      .
 2CS      H61    C6     .      .
 2CS      C3     C2     O4     .
 2CS      O5     C3     .      .
 2CS      O4     C3     .      .
 2CS      C1     C2     H11    .
 2CS      H13A   C1     .      .
 2CS      H12A   C1     .      .
 2CS      H11    C1     .      .
 2CS      C18    N9     C21    .
 2CS      C19    C18    H19    .
 2CS      H19    C19    .      .
 2CS      C21    C18    C22    .
 2CS      C36    C21    S37    .
 2CS      S37    C36    C38    .
 2CS      C38    S37    C41    .
 2CS      C40    C38    H401   .
 2CS      H403   C40    .      .
 2CS      H402   C40    .      .
 2CS      H401   C40    .      .
 2CS      C39    C38    H391   .
 2CS      H393   C39    .      .
 2CS      H392   C39    .      .
 2CS      H391   C39    .      .
 2CS      C41    C38    H411   .
 2CS      H413   C41    .      .
 2CS      H412   C41    .      .
 2CS      H411   C41    .      .
 2CS      C22    C21    C23    .
 2CS      H22    C22    .      .
 2CS      C23    C22    O24    .
 2CS      C20    C23    H20    .
 2CS      H20    C20    .      .
 2CS      O24    C23    C25    .
 2CS      C25    O24    C26    .
 2CS      H251   C25    .      .
 2CS      H252   C25    .      .
 2CS      C26    C25    N35    .
 2CS      C27    C26    H27    .
 2CS      H27    C27    .      .
 2CS      N35    C26    C30    .
 2CS      C30    N35    C29    .
 2CS      C29    C30    C34    .
 2CS      C28    C29    H28    .
 2CS      H28    C28    .      .
 2CS      C34    C29    C33    .
 2CS      H34    C34    .      .
 2CS      C33    C34    C32    .
 2CS      H33    C33    .      .
 2CS      C32    C33    C31    .
 2CS      H32    C32    .      .
 2CS      C31    C32    H31    .
 2CS      H31    C31    .      END
 2CS      C8     C36    .    ADD
 2CS      C11    C12    .    ADD
 2CS      C19    C20    .    ADD
 2CS      C27    C28    .    ADD
 2CS      C30    C31    .    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
 2CS      C1     C2        single      1.524    0.020
 2CS      H11    C1        single      1.059    0.020
 2CS      H12A   C1        single      1.059    0.020
 2CS      H13A   C1        single      1.059    0.020
 2CS      C2     C7        single      1.524    0.020
 2CS      C6     C2        single      1.524    0.020
 2CS      C3     C2        single      1.507    0.020
 2CS      O4     C3        deloc       1.250    0.020
 2CS      O5     C3        deloc       1.250    0.020
 2CS      C7     C8        single      1.510    0.020
 2CS      H71    C7        single      1.092    0.020
 2CS      H72    C7        single      1.092    0.020
 2CS      C8     C36       double      1.490    0.020
 2CS      C8     N9        single      1.337    0.020
 2CS      C10    C11       single      1.511    0.020
 2CS      N9     C10       single      1.462    0.020
 2CS      H101   C10       single      1.092    0.020
 2CS      H102   C10       single      1.092    0.020
 2CS      C11    C12       double      1.390    0.020
 2CS      C11    C14       single      1.390    0.020
 2CS      C12    C13       single      1.390    0.020
 2CS      H12    C12       single      1.083    0.020
 2CS      C13    C16       double      1.390    0.020
 2CS      H13    C13       single      1.083    0.020
 2CS      C14    C15       double      1.390    0.020
 2CS      H14    C14       single      1.083    0.020
 2CS      C15    C16       single      1.390    0.020
 2CS      H15    C15       single      1.083    0.020
 2CS      C16    CL17      single      1.795    0.020
 2CS      C19    C20       double      1.390    0.020
 2CS      C19    C18       single      1.390    0.020
 2CS      H19    C19       single      1.083    0.020
 2CS      C20    C23       single      1.390    0.020
 2CS      H20    C20       single      1.083    0.020
 2CS      C22    C21       single      1.390    0.020
 2CS      C36    C21       single      1.490    0.020
 2CS      C21    C18       double      1.490    0.020
 2CS      C23    C22       double      1.390    0.020
 2CS      H22    C22       single      1.083    0.020
 2CS      C27    C28       double      1.390    0.020
 2CS      C27    C26       single      1.390    0.020
 2CS      H27    C27       single      1.083    0.020
 2CS      C30    C31       double      1.390    0.020
 2CS      C29    C30       single      1.490    0.020
 2CS      C30    N35       single      1.350    0.020
 2CS      C31    C32       single      1.390    0.020
 2CS      H31    C31       single      1.083    0.020
 2CS      C32    C33       double      1.390    0.020
 2CS      H32    C32       single      1.083    0.020
 2CS      C33    C34       single      1.390    0.020
 2CS      H33    C33       single      1.083    0.020
 2CS      C34    C29       double      1.390    0.020
 2CS      H34    C34       single      1.083    0.020
 2CS      C28    C29       single      1.390    0.020
 2CS      H28    C28       single      1.083    0.020
 2CS      N35    C26       double      1.350    0.020
 2CS      C26    C25       single      1.511    0.020
 2CS      C25    O24       single      1.426    0.020
 2CS      H251   C25       single      1.092    0.020
 2CS      H252   C25       single      1.092    0.020
 2CS      O24    C23       single      1.370    0.020
 2CS      C18    N9        single      1.337    0.020
 2CS      S37    C36       single      1.745    0.020
 2CS      C38    S37       single      1.762    0.020
 2CS      C40    C38       single      1.524    0.020
 2CS      C39    C38       single      1.524    0.020
 2CS      C41    C38       single      1.524    0.020
 2CS      H411   C41       single      1.059    0.020
 2CS      H412   C41       single      1.059    0.020
 2CS      H413   C41       single      1.059    0.020
 2CS      H391   C39       single      1.059    0.020
 2CS      H392   C39       single      1.059    0.020
 2CS      H393   C39       single      1.059    0.020
 2CS      H401   C40       single      1.059    0.020
 2CS      H402   C40       single      1.059    0.020
 2CS      H403   C40       single      1.059    0.020
 2CS      H61    C6        single      1.059    0.020
 2CS      H62    C6        single      1.059    0.020
 2CS      H63    C6        single      1.059    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
 2CS      CL17   C16    C13     120.000    3.000
 2CS      CL17   C16    C15     120.000    3.000
 2CS      C13    C16    C15     120.000    3.000
 2CS      C16    C13    H13     120.000    3.000
 2CS      C16    C13    C12     120.000    3.000
 2CS      H13    C13    C12     120.000    3.000
 2CS      C13    C12    H12     120.000    3.000
 2CS      C13    C12    C11     120.000    3.000
 2CS      H12    C12    C11     120.000    3.000
 2CS      C16    C15    H15     120.000    3.000
 2CS      C16    C15    C14     120.000    3.000
 2CS      H15    C15    C14     120.000    3.000
 2CS      C15    C14    H14     120.000    3.000
 2CS      C15    C14    C11     120.000    3.000
 2CS      H14    C14    C11     120.000    3.000
 2CS      C14    C11    C10     120.000    3.000
 2CS      C14    C11    C12     120.000    3.000
 2CS      C10    C11    C12     120.000    3.000
 2CS      C11    C10    H101    109.470    3.000
 2CS      C11    C10    H102    109.470    3.000
 2CS      C11    C10    N9      109.500    3.000
 2CS      H101   C10    H102    107.900    3.000
 2CS      H101   C10    N9      109.500    3.000
 2CS      H102   C10    N9      109.500    3.000
 2CS      C10    N9     C8      126.000    3.000
 2CS      C10    N9     C18     126.000    3.000
 2CS      C8     N9     C18     108.000    3.000
 2CS      N9     C8     C7      126.000    3.000
 2CS      N9     C8     C36     108.000    3.000
 2CS      C7     C8     C36     126.000    3.000
 2CS      C8     C7     H71     109.470    3.000
 2CS      C8     C7     H72     109.470    3.000
 2CS      C8     C7     C2      109.470    3.000
 2CS      H71    C7     H72     107.900    3.000
 2CS      H71    C7     C2      109.470    3.000
 2CS      H72    C7     C2      109.470    3.000
 2CS      C7     C2     C6      111.000    3.000
 2CS      C7     C2     C3      109.470    3.000
 2CS      C7     C2     C1      111.000    3.000
 2CS      C6     C2     C3      109.470    3.000
 2CS      C6     C2     C1      111.000    3.000
 2CS      C3     C2     C1      109.470    3.000
 2CS      C2     C6     H63     109.470    3.000
 2CS      C2     C6     H62     109.470    3.000
 2CS      C2     C6     H61     109.470    3.000
 2CS      H63    C6     H62     109.470    3.000
 2CS      H63    C6     H61     109.470    3.000
 2CS      H62    C6     H61     109.470    3.000
 2CS      C2     C3     O5      118.500    3.000
 2CS      C2     C3     O4      118.500    3.000
 2CS      O5     C3     O4      123.000    3.000
 2CS      C2     C1     H13A    109.470    3.000
 2CS      C2     C1     H12A    109.470    3.000
 2CS      C2     C1     H11     109.470    3.000
 2CS      H13A   C1     H12A    109.470    3.000
 2CS      H13A   C1     H11     109.470    3.000
 2CS      H12A   C1     H11     109.470    3.000
 2CS      N9     C18    C19     132.000    3.000
 2CS      N9     C18    C21     108.000    3.000
 2CS      C19    C18    C21     120.000    3.000
 2CS      C18    C19    H19     120.000    3.000
 2CS      C18    C19    C20     120.000    3.000
 2CS      H19    C19    C20     120.000    3.000
 2CS      C18    C21    C36     108.000    3.000
 2CS      C18    C21    C22     120.000    3.000
 2CS      C36    C21    C22     126.000    3.000
 2CS      C21    C36    S37     108.000    3.000
 2CS      C21    C36    C8      108.000    3.000
 2CS      S37    C36    C8      108.000    3.000
 2CS      C36    S37    C38     102.982    3.000
 2CS      S37    C38    C40     109.500    3.000
 2CS      S37    C38    C39     109.500    3.000
 2CS      S37    C38    C41     109.500    3.000
 2CS      C40    C38    C39     111.000    3.000
 2CS      C40    C38    C41     111.000    3.000
 2CS      C39    C38    C41     111.000    3.000
 2CS      C38    C40    H403    109.470    3.000
 2CS      C38    C40    H402    109.470    3.000
 2CS      C38    C40    H401    109.470    3.000
 2CS      H403   C40    H402    109.470    3.000
 2CS      H403   C40    H401    109.470    3.000
 2CS      H402   C40    H401    109.470    3.000
 2CS      C38    C39    H393    109.470    3.000
 2CS      C38    C39    H392    109.470    3.000
 2CS      C38    C39    H391    109.470    3.000
 2CS      H393   C39    H392    109.470    3.000
 2CS      H393   C39    H391    109.470    3.000
 2CS      H392   C39    H391    109.470    3.000
 2CS      C38    C41    H413    109.470    3.000
 2CS      C38    C41    H412    109.470    3.000
 2CS      C38    C41    H411    109.470    3.000
 2CS      H413   C41    H412    109.470    3.000
 2CS      H413   C41    H411    109.470    3.000
 2CS      H412   C41    H411    109.470    3.000
 2CS      C21    C22    H22     120.000    3.000
 2CS      C21    C22    C23     120.000    3.000
 2CS      H22    C22    C23     120.000    3.000
 2CS      C22    C23    C20     120.000    3.000
 2CS      C22    C23    O24     120.000    3.000
 2CS      C20    C23    O24     120.000    3.000
 2CS      C23    C20    H20     120.000    3.000
 2CS      C23    C20    C19     120.000    3.000
 2CS      H20    C20    C19     120.000    3.000
 2CS      C23    O24    C25     120.000    3.000
 2CS      O24    C25    H251    109.470    3.000
 2CS      O24    C25    H252    109.470    3.000
 2CS      O24    C25    C26     109.470    3.000
 2CS      H251   C25    H252    107.900    3.000
 2CS      H251   C25    C26     109.470    3.000
 2CS      H252   C25    C26     109.470    3.000
 2CS      C25    C26    C27     120.000    3.000
 2CS      C25    C26    N35     120.000    3.000
 2CS      C27    C26    N35     120.000    3.000
 2CS      C26    C27    H27     120.000    3.000
 2CS      C26    C27    C28     120.000    3.000
 2CS      H27    C27    C28     120.000    3.000
 2CS      C26    N35    C30     120.000    3.000
 2CS      N35    C30    C29     120.000    3.000
 2CS      N35    C30    C31     120.000    3.000
 2CS      C29    C30    C31     120.000    3.000
 2CS      C30    C29    C28     120.000    3.000
 2CS      C30    C29    C34     120.000    3.000
 2CS      C28    C29    C34     120.000    3.000
 2CS      C29    C28    H28     120.000    3.000
 2CS      C29    C28    C27     120.000    3.000
 2CS      H28    C28    C27     120.000    3.000
 2CS      C29    C34    H34     120.000    3.000
 2CS      C29    C34    C33     120.000    3.000
 2CS      H34    C34    C33     120.000    3.000
 2CS      C34    C33    H33     120.000    3.000
 2CS      C34    C33    C32     120.000    3.000
 2CS      H33    C33    C32     120.000    3.000
 2CS      C33    C32    H32     120.000    3.000
 2CS      C33    C32    C31     120.000    3.000
 2CS      H32    C32    C31     120.000    3.000
 2CS      C32    C31    H31     120.000    3.000
 2CS      C32    C31    C30     120.000    3.000
 2CS      H31    C31    C30     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
 2CS      CONST_1  CL17   C16    C13    C12      180.000    0.000   0
 2CS      CONST_2  C16    C13    C12    C11        0.000    0.000   0
 2CS      CONST_3  CL17   C16    C15    C14      180.000    0.000   0
 2CS      CONST_4  C16    C15    C14    C11        0.000    0.000   0
 2CS      CONST_5  C15    C14    C11    C10      180.000    0.000   0
 2CS      CONST_6  C14    C11    C12    C13        0.000    0.000   0
 2CS      var_1    C14    C11    C10    N9       -63.867   20.000   2
 2CS      var_2    C11    C10    N9     C18      -33.240   20.000   1
 2CS      CONST_7  C10    N9     C8     C7         0.000    0.000   0
 2CS      CONST_8  N9     C8     C36    C21        0.000    0.000   0
 2CS      var_3    N9     C8     C7     C2       -86.640   20.000   2
 2CS      var_4    C8     C7     C2     C1        66.654   20.000   1
 2CS      var_5    C7     C2     C6     H61      179.981   20.000   1
 2CS      var_6    C7     C2     C3     O4        -0.008   20.000   1
 2CS      var_7    C7     C2     C1     H11       52.418   20.000   1
 2CS      CONST_9  C10    N9     C18    C21      180.000    0.000   0
 2CS      CONST_10 N9     C18    C19    C20      180.000    0.000   0
 2CS      CONST_11 C18    C19    C20    C23        0.000    0.000   0
 2CS      CONST_12 N9     C18    C21    C22      180.000    0.000   0
 2CS      CONST_13 C18    C21    C36    S37      180.000    0.000   0
 2CS      var_8    C21    C36    S37    C38      -84.960   20.000   1
 2CS      var_9    C36    S37    C38    C41     -175.177   20.000   1
 2CS      var_10   S37    C38    C40    H401      60.057   20.000   1
 2CS      var_11   S37    C38    C39    H391      65.098   20.000   1
 2CS      var_12   S37    C38    C41    H411      59.999   20.000   1
 2CS      CONST_14 C18    C21    C22    C23        0.000    0.000   0
 2CS      CONST_15 C21    C22    C23    O24      180.000    0.000   0
 2CS      CONST_16 C22    C23    C20    C19        0.000    0.000   0
 2CS      var_13   C22    C23    O24    C25      179.940   20.000   1
 2CS      var_14   C23    O24    C25    C26      179.975   20.000   1
 2CS      var_15   O24    C25    C26    N35     -179.992   20.000   2
 2CS      CONST_17 C25    C26    C27    C28      180.000    0.000   0
 2CS      CONST_18 C26    C27    C28    C29        0.000    0.000   0
 2CS      CONST_19 C25    C26    N35    C30      180.000    0.000   0
 2CS      CONST_20 C26    N35    C30    C29        0.000    0.000   0
 2CS      CONST_21 N35    C30    C31    C32      180.000    0.000   0
 2CS      CONST_22 N35    C30    C29    C34      180.000    0.000   0
 2CS      CONST_23 C30    C29    C28    C27        0.000    0.000   0
 2CS      CONST_24 C30    C29    C34    C33        0.000    0.000   0
 2CS      CONST_25 C29    C34    C33    C32        0.000    0.000   0
 2CS      CONST_26 C34    C33    C32    C31        0.000    0.000   0
 2CS      CONST_27 C33    C32    C31    C30        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
 2CS      chir_01  C2     C1     C3     C7        negativ
 2CS      chir_02  C38    S37    C41    C39       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
 2CS      plan-1    C3        0.020
 2CS      plan-1    C2        0.020
 2CS      plan-1    O4        0.020
 2CS      plan-1    O5        0.020
 2CS      plan-2    C8        0.020
 2CS      plan-2    C7        0.020
 2CS      plan-2    C36       0.020
 2CS      plan-2    N9        0.020
 2CS      plan-2    C21       0.020
 2CS      plan-2    S37       0.020
 2CS      plan-2    C10       0.020
 2CS      plan-2    C18       0.020
 2CS      plan-2    C19       0.020
 2CS      plan-2    C20       0.020
 2CS      plan-2    C22       0.020
 2CS      plan-2    C23       0.020
 2CS      plan-2    H19       0.020
 2CS      plan-2    H20       0.020
 2CS      plan-2    H22       0.020
 2CS      plan-2    O24       0.020
 2CS      plan-3    C11       0.020
 2CS      plan-3    C10       0.020
 2CS      plan-3    C12       0.020
 2CS      plan-3    C14       0.020
 2CS      plan-3    C13       0.020
 2CS      plan-3    C15       0.020
 2CS      plan-3    C16       0.020
 2CS      plan-3    H12       0.020
 2CS      plan-3    H13       0.020
 2CS      plan-3    H14       0.020
 2CS      plan-3    H15       0.020
 2CS      plan-3    CL17      0.020
 2CS      plan-4    C27       0.020
 2CS      plan-4    C28       0.020
 2CS      plan-4    C26       0.020
 2CS      plan-4    H27       0.020
 2CS      plan-4    N35       0.020
 2CS      plan-4    C29       0.020
 2CS      plan-4    H28       0.020
 2CS      plan-4    C30       0.020
 2CS      plan-4    C34       0.020
 2CS      plan-4    C25       0.020
 2CS      plan-4    C31       0.020
 2CS      plan-4    C32       0.020
 2CS      plan-4    C33       0.020
 2CS      plan-4    H31       0.020
 2CS      plan-4    H32       0.020
 2CS      plan-4    H33       0.020
 2CS      plan-4    H34       0.020
# ------------------------------------------------------