File: 2TS.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
2TS      2TS '(2S)-N-[[2-(aminomethyl)-5-chloro-ph' non-polymer        75  39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2TS
#
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
 2TS           O28    O    OS        0.000      0.000    0.000    0.000
 2TS           S19    S    ST        0.000     -1.313    0.278    0.469
 2TS           O27    O    OS        0.000     -2.089    1.321   -0.106
 2TS           C1     C    CH2       0.000     -1.332    0.393    2.278
 2TS           H1     H    H         0.000     -0.941   -0.533    2.705
 2TS           H1A    H    H         0.000     -2.358    0.546    2.621
 2TS           C55    C    CR6       0.000     -0.476    1.552    2.718
 2TS           C54    C    CR16      0.000      0.868    1.360    2.977
 2TS           H54    H    H         0.000      1.305    0.376    2.865
 2TS           C53    C    CR16      0.000      1.654    2.423    3.379
 2TS           H53    H    H         0.000      2.707    2.272    3.581
 2TS           C52    C    CR16      0.000      1.095    3.679    3.525
 2TS           H52    H    H         0.000      1.711    4.512    3.840
 2TS           C51    C    CR16      0.000     -0.249    3.871    3.267
 2TS           H51    H    H         0.000     -0.687    4.855    3.381
 2TS           C50    C    CR16      0.000     -1.035    2.808    2.863
 2TS           H50    H    H         0.000     -2.088    2.959    2.661
 2TS           N29    N    NH1       0.000     -2.167   -1.100    0.131
 2TS           HN29   H    H         0.000     -1.711   -1.879   -0.323
 2TS           C28    C    CH1       0.000     -3.584   -1.190    0.492
 2TS           H28    H    H         0.000     -3.798   -0.491    1.313
 2TS           C42    C    CH2       0.000     -3.907   -2.617    0.939
 2TS           H42    H    H         0.000     -3.626   -3.317    0.150
 2TS           H42A   H    H         0.000     -4.978   -2.703    1.135
 2TS           C43    C    CH2       0.000     -3.126   -2.942    2.214
 2TS           H43    H    H         0.000     -3.464   -2.290    3.022
 2TS           H43A   H    H         0.000     -2.061   -2.780    2.038
 2TS           C44    C    CH2       0.000     -3.364   -4.402    2.600
 2TS           H44    H    H         0.000     -3.027   -5.052    1.790
 2TS           H44A   H    H         0.000     -4.430   -4.563    2.774
 2TS           N45    N    NH1       0.000     -2.617   -4.713    3.820
 2TS           HN45   H    H         0.000     -2.057   -4.000    4.265
 2TS           C34    C    C         0.000     -2.677   -5.976    4.361
 2TS           N39    N    NH2       0.000     -1.976   -6.267    5.507
 2TS           HN3C   H    H         0.000     -2.012   -7.198    5.917
 2TS           HN39   H    H         0.000     -1.408   -5.557    5.965
 2TS           N38    N    N         0.000     -3.400   -6.896    3.788
 2TS           HN38   H    H         0.000     -3.451   -7.784    4.156
 2TS           C27    C    C         0.000     -4.430   -0.834   -0.704
 2TS           O38    O    O         0.000     -3.901   -0.535   -1.753
 2TS           N25    N    N         0.000     -5.775   -0.848   -0.606
 2TS           C24    C    CH2       0.000     -6.544   -1.197    0.602
 2TS           H24    H    H         0.000     -6.062   -0.830    1.510
 2TS           H24A   H    H         0.000     -6.702   -2.275    0.684
 2TS           C23    C    CH2       0.000     -7.911   -0.486    0.417
 2TS           H23    H    H         0.000     -7.883    0.576    0.670
 2TS           H23A   H    H         0.000     -8.726   -0.968    0.962
 2TS           C22    C    CH2       0.000     -8.140   -0.649   -1.109
 2TS           H22    H    H         0.000     -8.774    0.137   -1.525
 2TS           H22A   H    H         0.000     -8.555   -1.625   -1.369
 2TS           C26    C    CH1       0.000     -6.715   -0.524   -1.688
 2TS           H26    H    H         0.000     -6.585   -1.229   -2.520
 2TS           C21    C    C         0.000     -6.479    0.886   -2.168
 2TS           O39    O    O         0.000     -5.610    1.562   -1.660
 2TS           N19    N    NH1       0.000     -7.234    1.395   -3.161
 2TS           HN19   H    H         0.000     -7.958    0.832   -3.584
 2TS           C10    C    CH2       0.000     -7.004    2.764   -3.628
 2TS           H10    H    H         0.000     -5.981    2.855   -3.999
 2TS           H10A   H    H         0.000     -7.152    3.460   -2.799
 2TS           C6     C    CR6       0.000     -7.973    3.087   -4.736
 2TS           C7     C    CR16      0.000     -7.559    3.030   -6.054
 2TS           H7     H    H         0.000     -6.537    2.759   -6.289
 2TS           C2     C    CR6       0.000     -8.450    3.321   -7.072
 2TS           CL1    CL   CL        0.000     -7.933    3.244   -8.727
 2TS           C3     C    CR16      0.000     -9.751    3.679   -6.769
 2TS           H3     H    H         0.000    -10.448    3.912   -7.566
 2TS           C4     C    CR16      0.000    -10.163    3.741   -5.452
 2TS           H4     H    H         0.000    -11.182    4.022   -5.215
 2TS           C5     C    CR6       0.000     -9.274    3.444   -4.435
 2TS           C32    C    CH2       0.000     -9.723    3.510   -2.998
 2TS           H32    H    H         0.000     -9.291    2.674   -2.443
 2TS           H32A   H    H         0.000    -10.812    3.450   -2.954
 2TS           N33    N    NH2       0.000     -9.276    4.777   -2.404
 2TS           HN3A   H    H         0.000     -8.750    5.444   -2.957
 2TS           HN33   H    H         0.000     -9.491    4.994   -1.438
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
 2TS      O28    n/a    S19    START
 2TS      S19    O28    N29    .
 2TS      O27    S19    .      .
 2TS      C1     S19    C55    .
 2TS      H1     C1     .      .
 2TS      H1A    C1     .      .
 2TS      C55    C1     C50    .
 2TS      C54    C55    C53    .
 2TS      H54    C54    .      .
 2TS      C53    C54    C52    .
 2TS      H53    C53    .      .
 2TS      C52    C53    C51    .
 2TS      H52    C52    .      .
 2TS      C51    C52    H51    .
 2TS      H51    C51    .      .
 2TS      C50    C55    H50    .
 2TS      H50    C50    .      .
 2TS      N29    S19    C28    .
 2TS      HN29   N29    .      .
 2TS      C28    N29    C27    .
 2TS      H28    C28    .      .
 2TS      C42    C28    C43    .
 2TS      H42    C42    .      .
 2TS      H42A   C42    .      .
 2TS      C43    C42    C44    .
 2TS      H43    C43    .      .
 2TS      H43A   C43    .      .
 2TS      C44    C43    N45    .
 2TS      H44    C44    .      .
 2TS      H44A   C44    .      .
 2TS      N45    C44    C34    .
 2TS      HN45   N45    .      .
 2TS      C34    N45    N38    .
 2TS      N39    C34    HN39   .
 2TS      HN3C   N39    .      .
 2TS      HN39   N39    .      .
 2TS      N38    C34    HN38   .
 2TS      HN38   N38    .      .
 2TS      C27    C28    N25    .
 2TS      O38    C27    .      .
 2TS      N25    C27    C24    .
 2TS      C24    N25    C23    .
 2TS      H24    C24    .      .
 2TS      H24A   C24    .      .
 2TS      C23    C24    C22    .
 2TS      H23    C23    .      .
 2TS      H23A   C23    .      .
 2TS      C22    C23    C26    .
 2TS      H22    C22    .      .
 2TS      H22A   C22    .      .
 2TS      C26    C22    C21    .
 2TS      H26    C26    .      .
 2TS      C21    C26    N19    .
 2TS      O39    C21    .      .
 2TS      N19    C21    C10    .
 2TS      HN19   N19    .      .
 2TS      C10    N19    C6     .
 2TS      H10    C10    .      .
 2TS      H10A   C10    .      .
 2TS      C6     C10    C7     .
 2TS      C7     C6     C2     .
 2TS      H7     C7     .      .
 2TS      C2     C7     C3     .
 2TS      CL1    C2     .      .
 2TS      C3     C2     C4     .
 2TS      H3     C3     .      .
 2TS      C4     C3     C5     .
 2TS      H4     C4     .      .
 2TS      C5     C4     C32    .
 2TS      C32    C5     N33    .
 2TS      H32    C32    .      .
 2TS      H32A   C32    .      .
 2TS      N33    C32    HN33   .
 2TS      HN3A   N33    .      .
 2TS      HN33   N33    .      END
 2TS      C50    C51    .    ADD
 2TS      N25    C26    .    ADD
 2TS      C6     C5     .    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
 2TS      C50    C51       double      1.390    0.020
 2TS      C50    C55       single      1.390    0.020
 2TS      C51    C52       single      1.390    0.020
 2TS      C52    C53       double      1.390    0.020
 2TS      C53    C54       single      1.390    0.020
 2TS      C54    C55       double      1.390    0.020
 2TS      C55    C1        single      1.511    0.020
 2TS      C1     S19       single      1.662    0.020
 2TS      N29    S19       single      1.600    0.020
 2TS      O27    S19       double      1.436    0.020
 2TS      S19    O28       double      1.436    0.020
 2TS      C28    N29       single      1.450    0.020
 2TS      C27    C28       single      1.500    0.020
 2TS      C42    C28       single      1.524    0.020
 2TS      N25    C27       single      1.330    0.020
 2TS      O38    C27       double      1.220    0.020
 2TS      N25    C26       single      1.455    0.020
 2TS      C24    N25       single      1.455    0.020
 2TS      C21    C26       single      1.500    0.020
 2TS      C26    C22       single      1.524    0.020
 2TS      N19    C21       single      1.330    0.020
 2TS      O39    C21       double      1.220    0.020
 2TS      C10    N19       single      1.450    0.020
 2TS      C6     C10       single      1.511    0.020
 2TS      C6     C5        double      1.487    0.020
 2TS      C7     C6        single      1.390    0.020
 2TS      C32    C5        single      1.511    0.020
 2TS      C5     C4        single      1.390    0.020
 2TS      N33    C32       single      1.450    0.020
 2TS      C4     C3        double      1.390    0.020
 2TS      C3     C2        single      1.390    0.020
 2TS      CL1    C2        single      1.795    0.020
 2TS      C2     C7        double      1.390    0.020
 2TS      C22    C23       single      1.524    0.020
 2TS      C23    C24       single      1.524    0.020
 2TS      C43    C42       single      1.524    0.020
 2TS      C44    C43       single      1.524    0.020
 2TS      N45    C44       single      1.450    0.020
 2TS      C34    N45       single      1.330    0.020
 2TS      N38    C34       double      1.260    0.020
 2TS      N39    C34       single      1.332    0.020
 2TS      H50    C50       single      1.083    0.020
 2TS      H51    C51       single      1.083    0.020
 2TS      H52    C52       single      1.083    0.020
 2TS      H53    C53       single      1.083    0.020
 2TS      H54    C54       single      1.083    0.020
 2TS      H1     C1        single      1.092    0.020
 2TS      H1A    C1        single      1.092    0.020
 2TS      HN29   N29       single      1.010    0.020
 2TS      H28    C28       single      1.099    0.020
 2TS      H26    C26       single      1.099    0.020
 2TS      HN19   N19       single      1.010    0.020
 2TS      H10    C10       single      1.092    0.020
 2TS      H10A   C10       single      1.092    0.020
 2TS      H32    C32       single      1.092    0.020
 2TS      H32A   C32       single      1.092    0.020
 2TS      HN33   N33       single      1.010    0.020
 2TS      HN3A   N33       single      1.010    0.020
 2TS      H4     C4        single      1.083    0.020
 2TS      H3     C3        single      1.083    0.020
 2TS      H7     C7        single      1.083    0.020
 2TS      H22    C22       single      1.092    0.020
 2TS      H22A   C22       single      1.092    0.020
 2TS      H23    C23       single      1.092    0.020
 2TS      H23A   C23       single      1.092    0.020
 2TS      H24    C24       single      1.092    0.020
 2TS      H24A   C24       single      1.092    0.020
 2TS      H42    C42       single      1.092    0.020
 2TS      H42A   C42       single      1.092    0.020
 2TS      H43    C43       single      1.092    0.020
 2TS      H43A   C43       single      1.092    0.020
 2TS      H44    C44       single      1.092    0.020
 2TS      H44A   C44       single      1.092    0.020
 2TS      HN38   N38       single      0.954    0.020
 2TS      HN45   N45       single      1.010    0.020
 2TS      HN39   N39       single      1.010    0.020
 2TS      HN3C   N39       single      1.010    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
 2TS      O28    S19    O27     109.500    3.000
 2TS      O28    S19    C1      109.500    3.000
 2TS      O28    S19    N29     109.500    3.000
 2TS      O27    S19    C1      109.500    3.000
 2TS      O27    S19    N29     109.500    3.000
 2TS      C1     S19    N29     109.500    3.000
 2TS      S19    C1     H1      109.500    3.000
 2TS      S19    C1     H1A     109.500    3.000
 2TS      S19    C1     C55     109.500    3.000
 2TS      H1     C1     H1A     107.900    3.000
 2TS      H1     C1     C55     109.470    3.000
 2TS      H1A    C1     C55     109.470    3.000
 2TS      C1     C55    C54     120.000    3.000
 2TS      C1     C55    C50     120.000    3.000
 2TS      C54    C55    C50     120.000    3.000
 2TS      C55    C54    H54     120.000    3.000
 2TS      C55    C54    C53     120.000    3.000
 2TS      H54    C54    C53     120.000    3.000
 2TS      C54    C53    H53     120.000    3.000
 2TS      C54    C53    C52     120.000    3.000
 2TS      H53    C53    C52     120.000    3.000
 2TS      C53    C52    H52     120.000    3.000
 2TS      C53    C52    C51     120.000    3.000
 2TS      H52    C52    C51     120.000    3.000
 2TS      C52    C51    H51     120.000    3.000
 2TS      C52    C51    C50     120.000    3.000
 2TS      H51    C51    C50     120.000    3.000
 2TS      C55    C50    H50     120.000    3.000
 2TS      C55    C50    C51     120.000    3.000
 2TS      H50    C50    C51     120.000    3.000
 2TS      S19    N29    HN29    120.000    3.000
 2TS      S19    N29    C28     120.000    3.000
 2TS      HN29   N29    C28     118.500    3.000
 2TS      N29    C28    H28     108.550    3.000
 2TS      N29    C28    C42     110.000    3.000
 2TS      N29    C28    C27     111.600    3.000
 2TS      H28    C28    C42     108.340    3.000
 2TS      H28    C28    C27     108.810    3.000
 2TS      C42    C28    C27     109.470    3.000
 2TS      C28    C42    H42     109.470    3.000
 2TS      C28    C42    H42A    109.470    3.000
 2TS      C28    C42    C43     111.000    3.000
 2TS      H42    C42    H42A    107.900    3.000
 2TS      H42    C42    C43     109.470    3.000
 2TS      H42A   C42    C43     109.470    3.000
 2TS      C42    C43    H43     109.470    3.000
 2TS      C42    C43    H43A    109.470    3.000
 2TS      C42    C43    C44     111.000    3.000
 2TS      H43    C43    H43A    107.900    3.000
 2TS      H43    C43    C44     109.470    3.000
 2TS      H43A   C43    C44     109.470    3.000
 2TS      C43    C44    H44     109.470    3.000
 2TS      C43    C44    H44A    109.470    3.000
 2TS      C43    C44    N45     112.000    3.000
 2TS      H44    C44    H44A    107.900    3.000
 2TS      H44    C44    N45     109.470    3.000
 2TS      H44A   C44    N45     109.470    3.000
 2TS      C44    N45    HN45    118.500    3.000
 2TS      C44    N45    C34     121.500    3.000
 2TS      HN45   N45    C34     120.000    3.000
 2TS      N45    C34    N39     120.000    3.000
 2TS      N45    C34    N38     120.000    3.000
 2TS      N39    C34    N38     120.000    3.000
 2TS      C34    N39    HN3C    120.000    3.000
 2TS      C34    N39    HN39    120.000    3.000
 2TS      HN3C   N39    HN39    120.000    3.000
 2TS      C34    N38    HN38    120.000    3.000
 2TS      C28    C27    O38     120.500    3.000
 2TS      C28    C27    N25     116.500    3.000
 2TS      O38    C27    N25     123.000    3.000
 2TS      C27    N25    C24     127.000    3.000
 2TS      C27    N25    C26     121.000    3.000
 2TS      C24    N25    C26     112.000    3.000
 2TS      N25    C24    H24     109.470    3.000
 2TS      N25    C24    H24A    109.470    3.000
 2TS      N25    C24    C23     105.000    3.000
 2TS      H24    C24    H24A    107.900    3.000
 2TS      H24    C24    C23     109.470    3.000
 2TS      H24A   C24    C23     109.470    3.000
 2TS      C24    C23    H23     109.470    3.000
 2TS      C24    C23    H23A    109.470    3.000
 2TS      C24    C23    C22     111.000    3.000
 2TS      H23    C23    H23A    107.900    3.000
 2TS      H23    C23    C22     109.470    3.000
 2TS      H23A   C23    C22     109.470    3.000
 2TS      C23    C22    H22     109.470    3.000
 2TS      C23    C22    H22A    109.470    3.000
 2TS      C23    C22    C26     111.000    3.000
 2TS      H22    C22    H22A    107.900    3.000
 2TS      H22    C22    C26     109.470    3.000
 2TS      H22A   C22    C26     109.470    3.000
 2TS      C22    C26    H26     108.340    3.000
 2TS      C22    C26    C21     109.470    3.000
 2TS      C22    C26    N25     105.000    3.000
 2TS      H26    C26    C21     108.810    3.000
 2TS      H26    C26    N25     109.470    3.000
 2TS      C21    C26    N25     111.600    3.000
 2TS      C26    C21    O39     120.500    3.000
 2TS      C26    C21    N19     116.500    3.000
 2TS      O39    C21    N19     123.000    3.000
 2TS      C21    N19    HN19    120.000    3.000
 2TS      C21    N19    C10     121.500    3.000
 2TS      HN19   N19    C10     118.500    3.000
 2TS      N19    C10    H10     109.470    3.000
 2TS      N19    C10    H10A    109.470    3.000
 2TS      N19    C10    C6      109.500    3.000
 2TS      H10    C10    H10A    107.900    3.000
 2TS      H10    C10    C6      109.470    3.000
 2TS      H10A   C10    C6      109.470    3.000
 2TS      C10    C6     C7      120.000    3.000
 2TS      C10    C6     C5      120.000    3.000
 2TS      C7     C6     C5      120.000    3.000
 2TS      C6     C7     H7      120.000    3.000
 2TS      C6     C7     C2      120.000    3.000
 2TS      H7     C7     C2      120.000    3.000
 2TS      C7     C2     CL1     120.000    3.000
 2TS      C7     C2     C3      120.000    3.000
 2TS      CL1    C2     C3      120.000    3.000
 2TS      C2     C3     H3      120.000    3.000
 2TS      C2     C3     C4      120.000    3.000
 2TS      H3     C3     C4      120.000    3.000
 2TS      C3     C4     H4      120.000    3.000
 2TS      C3     C4     C5      120.000    3.000
 2TS      H4     C4     C5      120.000    3.000
 2TS      C4     C5     C32     120.000    3.000
 2TS      C4     C5     C6      120.000    3.000
 2TS      C32    C5     C6      120.000    3.000
 2TS      C5     C32    H32     109.470    3.000
 2TS      C5     C32    H32A    109.470    3.000
 2TS      C5     C32    N33     109.500    3.000
 2TS      H32    C32    H32A    107.900    3.000
 2TS      H32    C32    N33     109.470    3.000
 2TS      H32A   C32    N33     109.470    3.000
 2TS      C32    N33    HN3A    120.000    3.000
 2TS      C32    N33    HN33    120.000    3.000
 2TS      HN3A   N33    HN33    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
 2TS      var_1    O28    S19    C1     C55       63.354   20.000   1
 2TS      var_2    S19    C1     C55    C50       90.008   20.000   2
 2TS      CONST_1  C1     C55    C54    C53      180.000    0.000   0
 2TS      CONST_2  C55    C54    C53    C52        0.000    0.000   0
 2TS      CONST_3  C54    C53    C52    C51        0.000    0.000   0
 2TS      CONST_4  C53    C52    C51    C50        0.000    0.000   0
 2TS      CONST_5  C1     C55    C50    C51      180.000    0.000   0
 2TS      CONST_6  C55    C50    C51    C52        0.000    0.000   0
 2TS      var_3    O28    S19    N29    C28      179.370   20.000   1
 2TS      var_4    S19    N29    C28    C27       96.199   20.000   3
 2TS      var_5    N29    C28    C42    C43       64.215   20.000   3
 2TS      var_6    C28    C42    C43    C44     -175.664   20.000   3
 2TS      var_7    C42    C43    C44    N45      179.992   20.000   3
 2TS      var_8    C43    C44    N45    C34     -179.967   20.000   3
 2TS      CONST_7  C44    N45    C34    N38        0.000    0.000   0
 2TS      CONST_8  N45    C34    N39    HN39       0.000    0.000   0
 2TS      CONST_9  N45    C34    N38    HN38     180.000    0.000   0
 2TS      var_9    N29    C28    C27    N25     -179.988   20.000   3
 2TS      CONST_10 C28    C27    N25    C24        0.000    0.000   0
 2TS      var_10   C27    N25    C26    C22      180.000   20.000   3
 2TS      var_11   C27    N25    C24    C23      150.000   20.000   1
 2TS      var_12   N25    C24    C23    C22       30.000   20.000   3
 2TS      var_13   C24    C23    C22    C26      -30.000   20.000   3
 2TS      var_14   C23    C22    C26    C21      -90.000   20.000   3
 2TS      var_15   C22    C26    C21    N19      -62.160   20.000   3
 2TS      CONST_11 C26    C21    N19    C10      180.000    0.000   0
 2TS      var_16   C21    N19    C10    C6       179.998   20.000   3
 2TS      var_17   N19    C10    C6     C7      -100.279   20.000   2
 2TS      CONST_12 C10    C6     C5     C4       180.000    0.000   0
 2TS      CONST_13 C10    C6     C7     C2       180.000    0.000   0
 2TS      CONST_14 C6     C7     C2     C3         0.000    0.000   0
 2TS      CONST_15 C7     C2     C3     C4         0.000    0.000   0
 2TS      CONST_16 C2     C3     C4     C5         0.000    0.000   0
 2TS      CONST_17 C3     C4     C5     C32      180.000    0.000   0
 2TS      var_18   C4     C5     C32    N33      -99.932   20.000   2
 2TS      var_19   C5     C32    N33    HN33     179.960   20.000   1
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
 2TS      chir_01  S19    C1     N29    O27       negativ
 2TS      chir_02  C28    N29    C27    C42       negativ
 2TS      chir_03  C26    N25    C21    C22       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
 2TS      plan-1    C50       0.020
 2TS      plan-1    C51       0.020
 2TS      plan-1    C55       0.020
 2TS      plan-1    H50       0.020
 2TS      plan-1    C52       0.020
 2TS      plan-1    C53       0.020
 2TS      plan-1    C54       0.020
 2TS      plan-1    H51       0.020
 2TS      plan-1    H52       0.020
 2TS      plan-1    H53       0.020
 2TS      plan-1    H54       0.020
 2TS      plan-1    C1        0.020
 2TS      plan-2    N29       0.020
 2TS      plan-2    S19       0.020
 2TS      plan-2    C28       0.020
 2TS      plan-2    HN29      0.020
 2TS      plan-3    C27       0.020
 2TS      plan-3    C28       0.020
 2TS      plan-3    N25       0.020
 2TS      plan-3    O38       0.020
 2TS      plan-4    N25       0.020
 2TS      plan-4    C27       0.020
 2TS      plan-4    C26       0.020
 2TS      plan-4    C24       0.020
 2TS      plan-5    C21       0.020
 2TS      plan-5    C26       0.020
 2TS      plan-5    N19       0.020
 2TS      plan-5    O39       0.020
 2TS      plan-5    HN19      0.020
 2TS      plan-6    N19       0.020
 2TS      plan-6    C21       0.020
 2TS      plan-6    C10       0.020
 2TS      plan-6    HN19      0.020
 2TS      plan-7    C6        0.020
 2TS      plan-7    C10       0.020
 2TS      plan-7    C5        0.020
 2TS      plan-7    C7        0.020
 2TS      plan-7    C4        0.020
 2TS      plan-7    C3        0.020
 2TS      plan-7    C2        0.020
 2TS      plan-7    C32       0.020
 2TS      plan-7    H4        0.020
 2TS      plan-7    H3        0.020
 2TS      plan-7    CL1       0.020
 2TS      plan-7    H7        0.020
 2TS      plan-8    N33       0.020
 2TS      plan-8    C32       0.020
 2TS      plan-8    HN33      0.020
 2TS      plan-8    HN3A      0.020
 2TS      plan-9    N45       0.020
 2TS      plan-9    C44       0.020
 2TS      plan-9    C34       0.020
 2TS      plan-9    HN45      0.020
 2TS      plan-10   C34       0.020
 2TS      plan-10   N45       0.020
 2TS      plan-10   N38       0.020
 2TS      plan-10   N39       0.020
 2TS      plan-10   HN38      0.020
 2TS      plan-10   HN45      0.020
 2TS      plan-10   HN3C      0.020
 2TS      plan-10   HN39      0.020
 2TS      plan-11   N39       0.020
 2TS      plan-11   C34       0.020
 2TS      plan-11   HN39      0.020
 2TS      plan-11   HN3C      0.020
# ------------------------------------------------------