File: AR9.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
AR9      AR9 '(2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-di' non-polymer        76  31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AR9
#
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
 AR9           O61    O    O         0.000      0.000    0.000    0.000
 AR9           C60    C    C         0.000     -0.410    0.117    1.136
 AR9           N62    N    NH1       0.000      0.460    0.228    2.159
 AR9           HN62   H    H         0.000      0.119    0.326    3.104
 AR9           C64    C    CH2       0.000      1.902    0.206    1.899
 AR9           H64    H    H         0.000      2.164    1.033    1.237
 AR9           H64A   H    H         0.000      2.171   -0.739    1.423
 AR9           C67    C    CH2       0.000      2.660    0.347    3.220
 AR9           H67    H    H         0.000      2.395   -0.481    3.881
 AR9           H67A   H    H         0.000      2.389    1.292    3.695
 AR9           C70    C    CH2       0.000      4.166    0.324    2.950
 AR9           H70    H    H         0.000      4.429    1.152    2.287
 AR9           H70A   H    H         0.000      4.435   -0.621    2.473
 AR9           C73    C    CH3       0.000      4.925    0.465    4.270
 AR9           H73B   H    H         0.000      5.969    0.449    4.086
 AR9           H73A   H    H         0.000      4.666    1.383    4.734
 AR9           H73    H    H         0.000      4.671   -0.337    4.915
 AR9           C54    C    CH1       0.000     -1.893    0.140    1.403
 AR9           H54    H    H         0.000     -2.165    1.091    1.881
 AR9           C56    C    CH3       0.000     -2.262   -1.020    2.329
 AR9           H56B   H    H         0.000     -3.266   -0.913    2.650
 AR9           H56A   H    H         0.000     -2.155   -1.937    1.808
 AR9           H56    H    H         0.000     -1.621   -1.018    3.172
 AR9           C51    C    CH2       0.000     -2.652   -0.001    0.082
 AR9           H51    H    H         0.000     -2.432   -0.975   -0.361
 AR9           H51A   H    H         0.000     -2.338    0.789   -0.604
 AR9           C47    C    CH1       0.000     -4.155    0.115    0.341
 AR9           H47    H    H         0.000     -4.362    1.047    0.886
 AR9           O49    O    OH1       0.000     -4.591   -1.000    1.122
 AR9           HO49   H    H         0.000     -4.487   -1.812    0.609
 AR9           C3     C    CH1       0.000     -4.906    0.127   -0.996
 AR9           H3     H    H         0.000     -5.990    0.090   -0.823
 AR9           C5     C    CH2       0.000     -4.458   -1.094   -1.812
 AR9           H5     H    H         0.000     -3.384   -1.240   -1.677
 AR9           H5A    H    H         0.000     -4.670   -0.916   -2.868
 AR9           C8     C    CH1       0.000     -5.206   -2.341   -1.344
 AR9           H8     H    H         0.000     -5.887   -2.076   -0.522
 AR9           C43    C    CH3       0.000     -4.200   -3.389   -0.860
 AR9           H43B   H    H         0.000     -4.717   -4.197   -0.410
 AR9           H43A   H    H         0.000     -3.638   -3.748   -1.684
 AR9           H43    H    H         0.000     -3.545   -2.952   -0.151
 AR9           C10    C    CH2       0.000     -6.010   -2.921   -2.511
 AR9           H10    H    H         0.000     -5.395   -3.643   -3.051
 AR9           H10A   H    H         0.000     -6.300   -2.114   -3.187
 AR9           C13    C    CH2       0.000     -7.264   -3.616   -1.975
 AR9           H13    H    H         0.000     -7.461   -3.275   -0.956
 AR9           H13A   H    H         0.000     -7.108   -4.697   -1.972
 AR9           C16    C    CH2       0.000     -8.457   -3.272   -2.870
 AR9           H16    H    H         0.000     -9.045   -4.174   -3.055
 AR9           H16A   H    H         0.000     -8.097   -2.873   -3.820
 AR9           C19    C    CH2       0.000     -9.331   -2.227   -2.174
 AR9           H19    H    H         0.000     -8.802   -1.831   -1.304
 AR9           H19A   H    H         0.000    -10.266   -2.690   -1.850
 AR9           C22    C    CH2       0.000     -9.635   -1.087   -3.149
 AR9           H22    H    H         0.000    -10.318   -1.443   -3.924
 AR9           H22A   H    H         0.000     -8.707   -0.747   -3.613
 AR9           C25    C    CH2       0.000    -10.283    0.073   -2.390
 AR9           H25    H    H         0.000    -10.219   -0.116   -1.316
 AR9           H25A   H    H         0.000    -11.333    0.155   -2.681
 AR9           C28    C    CH2       0.000     -9.556    1.375   -2.725
 AR9           H28    H    H         0.000    -10.195    2.223   -2.470
 AR9           H28A   H    H         0.000     -9.330    1.399   -3.793
 AR9           C31    C    C         0.000     -8.267    1.454   -1.931
 AR9           O42    O    O         0.000     -7.916    0.492   -1.291
 AR9           N32    N    NH1       0.000     -7.566    2.618   -2.023
 AR9           HN32   H    H         0.000     -7.812    3.292   -2.733
 AR9           C34    C    CH1       0.000     -6.456    2.908   -1.102
 AR9           H34    H    H         0.000     -6.428    4.003   -1.013
 AR9           C38    C    CH3       0.000     -6.673    2.393    0.309
 AR9           H38B   H    H         0.000     -5.886    2.730    0.931
 AR9           H38A   H    H         0.000     -7.596    2.756    0.678
 AR9           H38    H    H         0.000     -6.688    1.335    0.298
 AR9           C36    C    C         0.000     -5.141    2.525   -1.699
 AR9           O37    O    O         0.000     -4.502    3.444   -2.233
 AR9           N1     N    NH1       0.000     -4.557    1.333   -1.735
 AR9           HN1    H    H         0.000     -3.765    1.252   -2.357
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
 AR9      O61    n/a    C60    START
 AR9      C60    O61    C54    .
 AR9      N62    C60    C64    .
 AR9      HN62   N62    .      .
 AR9      C64    N62    C67    .
 AR9      H64    C64    .      .
 AR9      H64A   C64    .      .
 AR9      C67    C64    C70    .
 AR9      H67    C67    .      .
 AR9      H67A   C67    .      .
 AR9      C70    C67    C73    .
 AR9      H70    C70    .      .
 AR9      H70A   C70    .      .
 AR9      C73    C70    H73    .
 AR9      H73B   C73    .      .
 AR9      H73A   C73    .      .
 AR9      H73    C73    .      .
 AR9      C54    C60    C51    .
 AR9      H54    C54    .      .
 AR9      C56    C54    H56    .
 AR9      H56B   C56    .      .
 AR9      H56A   C56    .      .
 AR9      H56    C56    .      .
 AR9      C51    C54    C47    .
 AR9      H51    C51    .      .
 AR9      H51A   C51    .      .
 AR9      C47    C51    C3     .
 AR9      H47    C47    .      .
 AR9      O49    C47    HO49   .
 AR9      HO49   O49    .      .
 AR9      C3     C47    C5     .
 AR9      H3     C3     .      .
 AR9      C5     C3     C8     .
 AR9      H5     C5     .      .
 AR9      H5A    C5     .      .
 AR9      C8     C5     C10    .
 AR9      H8     C8     .      .
 AR9      C43    C8     H43    .
 AR9      H43B   C43    .      .
 AR9      H43A   C43    .      .
 AR9      H43    C43    .      .
 AR9      C10    C8     C13    .
 AR9      H10    C10    .      .
 AR9      H10A   C10    .      .
 AR9      C13    C10    C16    .
 AR9      H13    C13    .      .
 AR9      H13A   C13    .      .
 AR9      C16    C13    C19    .
 AR9      H16    C16    .      .
 AR9      H16A   C16    .      .
 AR9      C19    C16    C22    .
 AR9      H19    C19    .      .
 AR9      H19A   C19    .      .
 AR9      C22    C19    C25    .
 AR9      H22    C22    .      .
 AR9      H22A   C22    .      .
 AR9      C25    C22    C28    .
 AR9      H25    C25    .      .
 AR9      H25A   C25    .      .
 AR9      C28    C25    C31    .
 AR9      H28    C28    .      .
 AR9      H28A   C28    .      .
 AR9      C31    C28    N32    .
 AR9      O42    C31    .      .
 AR9      N32    C31    C34    .
 AR9      HN32   N32    .      .
 AR9      C34    N32    C36    .
 AR9      H34    C34    .      .
 AR9      C38    C34    H38    .
 AR9      H38B   C38    .      .
 AR9      H38A   C38    .      .
 AR9      H38    C38    .      .
 AR9      C36    C34    N1     .
 AR9      O37    C36    .      .
 AR9      N1     C36    HN1    .
 AR9      HN1    N1     .      END
 AR9      N1     C3     .    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
 AR9      N1     C3        single      1.450    0.020
 AR9      N1     C36       single      1.330    0.020
 AR9      C5     C3        single      1.524    0.020
 AR9      C3     C47       single      1.524    0.020
 AR9      C8     C5        single      1.524    0.020
 AR9      C10    C8        single      1.524    0.020
 AR9      C43    C8        single      1.524    0.020
 AR9      C13    C10       single      1.524    0.020
 AR9      C16    C13       single      1.524    0.020
 AR9      C19    C16       single      1.524    0.020
 AR9      C22    C19       single      1.524    0.020
 AR9      C25    C22       single      1.524    0.020
 AR9      C28    C25       single      1.524    0.020
 AR9      C31    C28       single      1.510    0.020
 AR9      N32    C31       single      1.330    0.020
 AR9      O42    C31       double      1.220    0.020
 AR9      C34    N32       single      1.450    0.020
 AR9      C36    C34       single      1.500    0.020
 AR9      C38    C34       single      1.524    0.020
 AR9      O37    C36       double      1.220    0.020
 AR9      O49    C47       single      1.432    0.020
 AR9      C47    C51       single      1.524    0.020
 AR9      C51    C54       single      1.524    0.020
 AR9      C56    C54       single      1.524    0.020
 AR9      C54    C60       single      1.500    0.020
 AR9      C60    O61       double      1.220    0.020
 AR9      N62    C60       single      1.330    0.020
 AR9      C64    N62       single      1.450    0.020
 AR9      C67    C64       single      1.524    0.020
 AR9      C70    C67       single      1.524    0.020
 AR9      C73    C70       single      1.513    0.020
 AR9      HN1    N1        single      1.010    0.020
 AR9      H3     C3        single      1.099    0.020
 AR9      H5     C5        single      1.092    0.020
 AR9      H5A    C5        single      1.092    0.020
 AR9      H8     C8        single      1.099    0.020
 AR9      H10    C10       single      1.092    0.020
 AR9      H10A   C10       single      1.092    0.020
 AR9      H13    C13       single      1.092    0.020
 AR9      H13A   C13       single      1.092    0.020
 AR9      H16    C16       single      1.092    0.020
 AR9      H16A   C16       single      1.092    0.020
 AR9      H19    C19       single      1.092    0.020
 AR9      H19A   C19       single      1.092    0.020
 AR9      H22    C22       single      1.092    0.020
 AR9      H22A   C22       single      1.092    0.020
 AR9      H25    C25       single      1.092    0.020
 AR9      H25A   C25       single      1.092    0.020
 AR9      H28    C28       single      1.092    0.020
 AR9      H28A   C28       single      1.092    0.020
 AR9      HN32   N32       single      1.010    0.020
 AR9      H34    C34       single      1.099    0.020
 AR9      H38    C38       single      1.059    0.020
 AR9      H38A   C38       single      1.059    0.020
 AR9      H38B   C38       single      1.059    0.020
 AR9      H43    C43       single      1.059    0.020
 AR9      H43A   C43       single      1.059    0.020
 AR9      H43B   C43       single      1.059    0.020
 AR9      H47    C47       single      1.099    0.020
 AR9      HO49   O49       single      0.967    0.020
 AR9      H51    C51       single      1.092    0.020
 AR9      H51A   C51       single      1.092    0.020
 AR9      H54    C54       single      1.099    0.020
 AR9      H56    C56       single      1.059    0.020
 AR9      H56A   C56       single      1.059    0.020
 AR9      H56B   C56       single      1.059    0.020
 AR9      HN62   N62       single      1.010    0.020
 AR9      H64    C64       single      1.092    0.020
 AR9      H64A   C64       single      1.092    0.020
 AR9      H67    C67       single      1.092    0.020
 AR9      H67A   C67       single      1.092    0.020
 AR9      H70    C70       single      1.092    0.020
 AR9      H70A   C70       single      1.092    0.020
 AR9      H73    C73       single      1.059    0.020
 AR9      H73A   C73       single      1.059    0.020
 AR9      H73B   C73       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
 AR9      O61    C60    N62     123.000    3.000
 AR9      O61    C60    C54     120.500    3.000
 AR9      N62    C60    C54     116.500    3.000
 AR9      C60    N62    HN62    120.000    3.000
 AR9      C60    N62    C64     121.500    3.000
 AR9      HN62   N62    C64     118.500    3.000
 AR9      N62    C64    H64     109.470    3.000
 AR9      N62    C64    H64A    109.470    3.000
 AR9      N62    C64    C67     112.000    3.000
 AR9      H64    C64    H64A    107.900    3.000
 AR9      H64    C64    C67     109.470    3.000
 AR9      H64A   C64    C67     109.470    3.000
 AR9      C64    C67    H67     109.470    3.000
 AR9      C64    C67    H67A    109.470    3.000
 AR9      C64    C67    C70     111.000    3.000
 AR9      H67    C67    H67A    107.900    3.000
 AR9      H67    C67    C70     109.470    3.000
 AR9      H67A   C67    C70     109.470    3.000
 AR9      C67    C70    H70     109.470    3.000
 AR9      C67    C70    H70A    109.470    3.000
 AR9      C67    C70    C73     111.000    3.000
 AR9      H70    C70    H70A    107.900    3.000
 AR9      H70    C70    C73     109.470    3.000
 AR9      H70A   C70    C73     109.470    3.000
 AR9      C70    C73    H73B    109.470    3.000
 AR9      C70    C73    H73A    109.470    3.000
 AR9      C70    C73    H73     109.470    3.000
 AR9      H73B   C73    H73A    109.470    3.000
 AR9      H73B   C73    H73     109.470    3.000
 AR9      H73A   C73    H73     109.470    3.000
 AR9      C60    C54    H54     108.810    3.000
 AR9      C60    C54    C56     109.470    3.000
 AR9      C60    C54    C51     109.470    3.000
 AR9      H54    C54    C56     108.340    3.000
 AR9      H54    C54    C51     108.340    3.000
 AR9      C56    C54    C51     111.000    3.000
 AR9      C54    C56    H56B    109.470    3.000
 AR9      C54    C56    H56A    109.470    3.000
 AR9      C54    C56    H56     109.470    3.000
 AR9      H56B   C56    H56A    109.470    3.000
 AR9      H56B   C56    H56     109.470    3.000
 AR9      H56A   C56    H56     109.470    3.000
 AR9      C54    C51    H51     109.470    3.000
 AR9      C54    C51    H51A    109.470    3.000
 AR9      C54    C51    C47     111.000    3.000
 AR9      H51    C51    H51A    107.900    3.000
 AR9      H51    C51    C47     109.470    3.000
 AR9      H51A   C51    C47     109.470    3.000
 AR9      C51    C47    H47     108.340    3.000
 AR9      C51    C47    O49     109.470    3.000
 AR9      C51    C47    C3      111.000    3.000
 AR9      H47    C47    O49     109.470    3.000
 AR9      H47    C47    C3      108.340    3.000
 AR9      O49    C47    C3      109.470    3.000
 AR9      C47    O49    HO49    109.470    3.000
 AR9      C47    C3     H3      108.340    3.000
 AR9      C47    C3     C5      111.000    3.000
 AR9      C47    C3     N1      110.000    3.000
 AR9      H3     C3     C5      108.340    3.000
 AR9      H3     C3     N1      108.550    3.000
 AR9      C5     C3     N1      110.000    3.000
 AR9      C3     C5     H5      109.470    3.000
 AR9      C3     C5     H5A     109.470    3.000
 AR9      C3     C5     C8      111.000    3.000
 AR9      H5     C5     H5A     107.900    3.000
 AR9      H5     C5     C8      109.470    3.000
 AR9      H5A    C5     C8      109.470    3.000
 AR9      C5     C8     H8      108.340    3.000
 AR9      C5     C8     C43     111.000    3.000
 AR9      C5     C8     C10     109.470    3.000
 AR9      H8     C8     C43     108.340    3.000
 AR9      H8     C8     C10     108.340    3.000
 AR9      C43    C8     C10     111.000    3.000
 AR9      C8     C43    H43B    109.470    3.000
 AR9      C8     C43    H43A    109.470    3.000
 AR9      C8     C43    H43     109.470    3.000
 AR9      H43B   C43    H43A    109.470    3.000
 AR9      H43B   C43    H43     109.470    3.000
 AR9      H43A   C43    H43     109.470    3.000
 AR9      C8     C10    H10     109.470    3.000
 AR9      C8     C10    H10A    109.470    3.000
 AR9      C8     C10    C13     111.000    3.000
 AR9      H10    C10    H10A    107.900    3.000
 AR9      H10    C10    C13     109.470    3.000
 AR9      H10A   C10    C13     109.470    3.000
 AR9      C10    C13    H13     109.470    3.000
 AR9      C10    C13    H13A    109.470    3.000
 AR9      C10    C13    C16     111.000    3.000
 AR9      H13    C13    H13A    107.900    3.000
 AR9      H13    C13    C16     109.470    3.000
 AR9      H13A   C13    C16     109.470    3.000
 AR9      C13    C16    H16     109.470    3.000
 AR9      C13    C16    H16A    109.470    3.000
 AR9      C13    C16    C19     111.000    3.000
 AR9      H16    C16    H16A    107.900    3.000
 AR9      H16    C16    C19     109.470    3.000
 AR9      H16A   C16    C19     109.470    3.000
 AR9      C16    C19    H19     109.470    3.000
 AR9      C16    C19    H19A    109.470    3.000
 AR9      C16    C19    C22     111.000    3.000
 AR9      H19    C19    H19A    107.900    3.000
 AR9      H19    C19    C22     109.470    3.000
 AR9      H19A   C19    C22     109.470    3.000
 AR9      C19    C22    H22     109.470    3.000
 AR9      C19    C22    H22A    109.470    3.000
 AR9      C19    C22    C25     111.000    3.000
 AR9      H22    C22    H22A    107.900    3.000
 AR9      H22    C22    C25     109.470    3.000
 AR9      H22A   C22    C25     109.470    3.000
 AR9      C22    C25    H25     109.470    3.000
 AR9      C22    C25    H25A    109.470    3.000
 AR9      C22    C25    C28     111.000    3.000
 AR9      H25    C25    H25A    107.900    3.000
 AR9      H25    C25    C28     109.470    3.000
 AR9      H25A   C25    C28     109.470    3.000
 AR9      C25    C28    H28     109.470    3.000
 AR9      C25    C28    H28A    109.470    3.000
 AR9      C25    C28    C31     109.470    3.000
 AR9      H28    C28    H28A    107.900    3.000
 AR9      H28    C28    C31     109.470    3.000
 AR9      H28A   C28    C31     109.470    3.000
 AR9      C28    C31    O42     120.500    3.000
 AR9      C28    C31    N32     116.500    3.000
 AR9      O42    C31    N32     123.000    3.000
 AR9      C31    N32    HN32    120.000    3.000
 AR9      C31    N32    C34     121.500    3.000
 AR9      HN32   N32    C34     118.500    3.000
 AR9      N32    C34    H34     108.550    3.000
 AR9      N32    C34    C38     110.000    3.000
 AR9      N32    C34    C36     111.600    3.000
 AR9      H34    C34    C38     108.340    3.000
 AR9      H34    C34    C36     108.810    3.000
 AR9      C38    C34    C36     109.470    3.000
 AR9      C34    C38    H38B    109.470    3.000
 AR9      C34    C38    H38A    109.470    3.000
 AR9      C34    C38    H38     109.470    3.000
 AR9      H38B   C38    H38A    109.470    3.000
 AR9      H38B   C38    H38     109.470    3.000
 AR9      H38A   C38    H38     109.470    3.000
 AR9      C34    C36    O37     120.500    3.000
 AR9      C34    C36    N1      116.500    3.000
 AR9      O37    C36    N1      123.000    3.000
 AR9      C36    N1     HN1     120.000    3.000
 AR9      C36    N1     C3      121.500    3.000
 AR9      HN1    N1     C3      118.500    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
 AR9      CONST_1  O61    C60    N62    C64        0.000    0.000   0
 AR9      var_1    C60    N62    C64    C67     -179.989   20.000   3
 AR9      var_2    N62    C64    C67    C70     -179.997   20.000   3
 AR9      var_3    C64    C67    C70    C73      180.000   20.000   3
 AR9      var_4    C67    C70    C73    H73       59.956   20.000   3
 AR9      var_5    O61    C60    C54    C51        0.029   20.000   3
 AR9      var_6    C60    C54    C56    H56       50.437   20.000   3
 AR9      var_7    C60    C54    C51    C47     -176.285   20.000   3
 AR9      var_8    C54    C51    C47    C3       173.860   20.000   3
 AR9      var_9    C51    C47    O49    HO49     -65.402   20.000   1
 AR9      var_10   C51    C47    C3     C5        52.762   20.000   3
 AR9      var_11   C47    C3     C5     C8        80.823   20.000   3
 AR9      var_12   C3     C5     C8     C10      119.709   20.000   3
 AR9      var_13   C5     C8     C43    H43       52.070   20.000   3
 AR9      var_14   C5     C8     C10    C13     -149.784   20.000   3
 AR9      var_15   C8     C10    C13    C16      137.837   20.000   3
 AR9      var_16   C10    C13    C16    C19     -103.430   20.000   3
 AR9      var_17   C13    C16    C19    C22      131.053   20.000   3
 AR9      var_18   C16    C19    C22    C25     -169.650   20.000   3
 AR9      var_19   C19    C22    C25    C28      129.719   20.000   3
 AR9      var_20   C22    C25    C28    C31      -78.780   20.000   3
 AR9      var_21   C25    C28    C31    N32     -173.891   20.000   3
 AR9      CONST_2  C28    C31    N32    C34      180.000    0.000   0
 AR9      var_22   C31    N32    C34    C36       95.272   20.000   3
 AR9      var_23   N32    C34    C38    H38       66.098   20.000   3
 AR9      var_24   N32    C34    C36    N1       -82.863   20.000   3
 AR9      CONST_3  C34    C36    N1     C3         0.000    0.000   0
 AR9      var_25   C36    N1     C3     C47      -89.403   20.000   3
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
 AR9      chir_01  C3     N1     C5     C47       negativ
 AR9      chir_02  C8     C5     C10    C43       negativ
 AR9      chir_03  C34    N32    C36    C38       positiv
 AR9      chir_04  C47    C3     O49    C51       negativ
 AR9      chir_05  C54    C51    C56    C60       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
 AR9      plan-1    N1        0.020
 AR9      plan-1    C3        0.020
 AR9      plan-1    C36       0.020
 AR9      plan-1    HN1       0.020
 AR9      plan-2    C31       0.020
 AR9      plan-2    C28       0.020
 AR9      plan-2    N32       0.020
 AR9      plan-2    O42       0.020
 AR9      plan-2    HN32      0.020
 AR9      plan-3    N32       0.020
 AR9      plan-3    C31       0.020
 AR9      plan-3    C34       0.020
 AR9      plan-3    HN32      0.020
 AR9      plan-4    C36       0.020
 AR9      plan-4    N1        0.020
 AR9      plan-4    C34       0.020
 AR9      plan-4    O37       0.020
 AR9      plan-4    HN1       0.020
 AR9      plan-5    C60       0.020
 AR9      plan-5    C54       0.020
 AR9      plan-5    O61       0.020
 AR9      plan-5    N62       0.020
 AR9      plan-5    HN62      0.020
 AR9      plan-6    N62       0.020
 AR9      plan-6    C60       0.020
 AR9      plan-6    C64       0.020
 AR9      plan-6    HN62      0.020
# ------------------------------------------------------