File: C47.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
C47      C47 '"METHYL (3R)-1-[(5S,6S,8R)-5-AMINO-9' non-polymer        78  35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C47
#
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
 C47           O30    O    O         0.000      0.000    0.000    0.000
 C47           C29    C    C         0.000     -0.988   -0.610    0.189
 C47           N31    N    NH1       0.000     -1.862   -0.066    0.938
 C47           H31    H    H         0.000     -2.628   -0.648    1.244
 C47           C32    C    CH2       0.000     -1.860    1.304    1.392
 C47           H321   H    H         0.000     -1.040    1.492    2.088
 C47           H322   H    H         0.000     -2.807    1.566    1.869
 C47           C33    C    CH2       0.000     -1.684    2.086    0.236
 C47           H331   H    H         0.000     -2.080    1.586   -0.651
 C47           H332   H    H         0.000     -0.632    2.331    0.074
 C47           C34    C    CH2       0.000     -2.446    3.323    0.486
 C47           H341   H    H         0.000     -3.455    3.157    0.869
 C47           H342   H    H         0.000     -2.489    4.003   -0.367
 C47           C35    C    CH3       0.000     -1.539    3.962    1.632
 C47           H353   H    H         0.000     -1.495    5.021    1.525
 C47           H352   H    H         0.000     -1.941    3.736    2.593
 C47           H351   H    H         0.000     -0.548    3.575    1.581
 C47           C27    C    CH1       0.000     -1.236   -1.977   -0.502
 C47           H27    H    H         0.000     -2.207   -1.902   -1.013
 C47           C28    C    CH3       0.000     -1.263   -3.306    0.315
 C47           H283   H    H         0.000     -0.725   -4.060   -0.204
 C47           H282   H    H         0.000     -0.816   -3.154    1.266
 C47           H281   H    H         0.000     -2.266   -3.627    0.450
 C47           C26    C    CH2       0.000     -0.177   -2.108   -1.592
 C47           H261   H    H         0.000     -0.165   -3.115   -2.015
 C47           H262   H    H         0.000      0.816   -1.863   -1.211
 C47           C24    C    CH1       0.000     -0.591   -1.052   -2.730
 C47           H24    H    H         0.000     -0.613   -0.007   -2.392
 C47           O25    O    OH1       0.000     -1.790   -1.474   -3.498
 C47           H25    H    H         0.000     -2.335   -0.701   -3.719
 C47           C22    C    CH1       0.000      0.431   -1.338   -3.843
 C47           H22    H    H         0.000      1.433   -1.519   -3.429
 C47           N23    N    NH2       0.000     -0.101   -2.598   -4.630
 C47           H232   H    H         0.000      0.504   -3.406   -4.848
 C47           H231   H    H         0.000     -1.078   -2.667   -4.962
 C47           C21    C    CH2       0.000      0.458   -0.250   -4.905
 C47           H211   H    H         0.000      0.067    0.686   -4.503
 C47           H212   H    H         0.000     -0.135   -0.549   -5.772
 C47           C18    C    CT        0.000      1.833   -0.068   -5.302
 C47           C19    C    CH3       0.000      1.855    0.995   -6.329
 C47           H193   H    H         0.000      2.821    1.419   -6.362
 C47           H192   H    H         0.000      1.614    0.571   -7.265
 C47           H191   H    H         0.000      1.145    1.732   -6.073
 C47           C20    C    CH3       0.000      2.626    0.504   -4.106
 C47           H203   H    H         0.000      2.693    1.559   -4.192
 C47           H202   H    H         0.000      2.133    0.258   -3.199
 C47           H201   H    H         0.000      3.603    0.091   -4.095
 C47           C17    C    CH2       0.000      2.315   -1.347   -5.787
 C47           H171   H    H         0.000      1.650   -1.763   -6.547
 C47           H172   H    H         0.000      2.430   -2.066   -4.973
 C47           C15    C    C         0.000      3.684   -1.053   -6.410
 C47           O16    O    O         0.000      4.528   -0.415   -5.758
 C47           N13    N    N         0.000      3.953   -1.422   -7.743
 C47           C12    C    CR6       0.000      5.250   -1.009   -8.407
 C47           C11    C    CR16      0.000      6.243   -0.025   -7.823
 C47           H11    H    H         0.000      6.031    0.465   -6.881
 C47           C10    C    CR16      0.000      7.442    0.251   -8.506
 C47           H10    H    H         0.000      8.164    0.944   -8.092
 C47           C9     C    CR16      0.000      7.686   -0.383   -9.726
 C47           H9     H    H         0.000      8.608   -0.154  -10.246
 C47           C8     C    CR16      0.000      6.731   -1.376  -10.364
 C47           H8     H    H         0.000      6.929   -1.799  -11.341
 C47           C7     C    CR6       0.000      5.551   -1.732   -9.619
 C47           C6     C    CH2       0.000      4.518   -2.646  -10.145
 C47           H6C2   H    H         0.000      4.640   -3.625   -9.676
 C47           H6C1   H    H         0.000      4.648   -2.742  -11.225
 C47           C14    C    CH2       0.000      3.001   -2.230   -8.403
 C47           H141   H    H         0.000      2.001   -1.911   -8.102
 C47           H142   H    H         0.000      3.155   -3.269   -8.107
 C47           C5     C    CH1       0.000      3.134   -2.110   -9.848
 C47           H5     H    H         0.000      2.860   -1.147  -10.300
 C47           C3     C    C         0.000      2.390   -3.308  -10.300
 C47           O4     O    O        -0.500      2.585   -4.384   -9.693
 C47           O2     O    O2       -0.500      1.540   -3.326  -11.219
 C47           C1     C    CH3       0.000      0.636   -4.636  -11.328
 C47           H1C3   H    H         0.000      0.879   -5.211  -12.201
 C47           H1C2   H    H         0.000      0.767   -5.277  -10.476
 C47           H1C1   H    H         0.000     -0.408   -4.391  -11.386
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
 C47      O30    n/a    C29    START
 C47      C29    O30    C27    .
 C47      N31    C29    C32    .
 C47      H31    N31    .      .
 C47      C32    N31    C33    .
 C47      H321   C32    .      .
 C47      H322   C32    .      .
 C47      C33    C32    C34    .
 C47      H331   C33    .      .
 C47      H332   C33    .      .
 C47      C34    C33    C35    .
 C47      H341   C34    .      .
 C47      H342   C34    .      .
 C47      C35    C34    H351   .
 C47      H353   C35    .      .
 C47      H352   C35    .      .
 C47      H351   C35    .      .
 C47      C27    C29    C26    .
 C47      H27    C27    .      .
 C47      C28    C27    H281   .
 C47      H283   C28    .      .
 C47      H282   C28    .      .
 C47      H281   C28    .      .
 C47      C26    C27    C24    .
 C47      H261   C26    .      .
 C47      H262   C26    .      .
 C47      C24    C26    C22    .
 C47      H24    C24    .      .
 C47      O25    C24    H25    .
 C47      H25    O25    .      .
 C47      C22    C24    C21    .
 C47      H22    C22    .      .
 C47      N23    C22    H231   .
 C47      H232   N23    .      .
 C47      H231   N23    .      .
 C47      C21    C22    C18    .
 C47      H211   C21    .      .
 C47      H212   C21    .      .
 C47      C18    C21    C17    .
 C47      C19    C18    H191   .
 C47      H193   C19    .      .
 C47      H192   C19    .      .
 C47      H191   C19    .      .
 C47      C20    C18    H201   .
 C47      H203   C20    .      .
 C47      H202   C20    .      .
 C47      H201   C20    .      .
 C47      C17    C18    C15    .
 C47      H171   C17    .      .
 C47      H172   C17    .      .
 C47      C15    C17    N13    .
 C47      O16    C15    .      .
 C47      N13    C15    C14    .
 C47      C12    N13    C7     .
 C47      C11    C12    C10    .
 C47      H11    C11    .      .
 C47      C10    C11    C9     .
 C47      H10    C10    .      .
 C47      C9     C10    C8     .
 C47      H9     C9     .      .
 C47      C8     C9     H8     .
 C47      H8     C8     .      .
 C47      C7     C12    C6     .
 C47      C6     C7     H6C1   .
 C47      H6C2   C6     .      .
 C47      H6C1   C6     .      .
 C47      C14    N13    C5     .
 C47      H141   C14    .      .
 C47      H142   C14    .      .
 C47      C5     C14    C3     .
 C47      H5     C5     .      .
 C47      C3     C5     O2     .
 C47      O4     C3     .      .
 C47      O2     C3     C1     .
 C47      C1     O2     H1C1   .
 C47      H1C3   C1     .      .
 C47      H1C2   C1     .      .
 C47      H1C1   C1     .      END
 C47      C5     C6     .    ADD
 C47      C7     C8     .    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
 C47      C1     O2        single      1.426    0.020
 C47      O2     C3        deloc       1.454    0.020
 C47      O4     C3        deloc       1.220    0.020
 C47      C3     C5        single      1.500    0.020
 C47      C5     C6        single      1.524    0.020
 C47      C5     C14       single      1.524    0.020
 C47      C6     C7        single      1.511    0.020
 C47      C7     C8        single      1.390    0.020
 C47      C7     C12       double      1.487    0.020
 C47      C8     C9        double      1.390    0.020
 C47      C9     C10       single      1.390    0.020
 C47      C10    C11       double      1.390    0.020
 C47      C11    C12       single      1.390    0.020
 C47      C12    N13       single      1.400    0.020
 C47      C14    N13       single      1.455    0.020
 C47      N13    C15       single      1.330    0.020
 C47      O16    C15       double      1.220    0.020
 C47      C15    C17       single      1.510    0.020
 C47      C17    C18       single      1.524    0.020
 C47      C19    C18       single      1.524    0.020
 C47      C20    C18       single      1.524    0.020
 C47      C18    C21       single      1.524    0.020
 C47      C21    C22       single      1.524    0.020
 C47      N23    C22       single      1.450    0.020
 C47      C22    C24       single      1.524    0.020
 C47      O25    C24       single      1.432    0.020
 C47      C24    C26       single      1.524    0.020
 C47      C26    C27       single      1.524    0.020
 C47      C28    C27       single      1.524    0.020
 C47      C27    C29       single      1.500    0.020
 C47      C29    O30       double      1.220    0.020
 C47      N31    C29       single      1.330    0.020
 C47      C32    N31       single      1.450    0.020
 C47      C33    C32       single      1.524    0.020
 C47      C34    C33       single      1.524    0.020
 C47      C35    C34       single      1.513    0.020
 C47      H1C1   C1        single      1.059    0.020
 C47      H1C2   C1        single      1.059    0.020
 C47      H1C3   C1        single      1.059    0.020
 C47      H5     C5        single      1.099    0.020
 C47      H6C1   C6        single      1.092    0.020
 C47      H6C2   C6        single      1.092    0.020
 C47      H141   C14       single      1.092    0.020
 C47      H142   C14       single      1.092    0.020
 C47      H8     C8        single      1.083    0.020
 C47      H9     C9        single      1.083    0.020
 C47      H10    C10       single      1.083    0.020
 C47      H11    C11       single      1.083    0.020
 C47      H171   C17       single      1.092    0.020
 C47      H172   C17       single      1.092    0.020
 C47      H191   C19       single      1.059    0.020
 C47      H192   C19       single      1.059    0.020
 C47      H193   C19       single      1.059    0.020
 C47      H201   C20       single      1.059    0.020
 C47      H202   C20       single      1.059    0.020
 C47      H203   C20       single      1.059    0.020
 C47      H211   C21       single      1.092    0.020
 C47      H212   C21       single      1.092    0.020
 C47      H22    C22       single      1.099    0.020
 C47      H231   N23       single      1.010    0.020
 C47      H232   N23       single      1.010    0.020
 C47      H24    C24       single      1.099    0.020
 C47      H25    O25       single      0.967    0.020
 C47      H261   C26       single      1.092    0.020
 C47      H262   C26       single      1.092    0.020
 C47      H27    C27       single      1.099    0.020
 C47      H281   C28       single      1.059    0.020
 C47      H282   C28       single      1.059    0.020
 C47      H283   C28       single      1.059    0.020
 C47      H31    N31       single      1.010    0.020
 C47      H321   C32       single      1.092    0.020
 C47      H322   C32       single      1.092    0.020
 C47      H331   C33       single      1.092    0.020
 C47      H332   C33       single      1.092    0.020
 C47      H341   C34       single      1.092    0.020
 C47      H342   C34       single      1.092    0.020
 C47      H351   C35       single      1.059    0.020
 C47      H352   C35       single      1.059    0.020
 C47      H353   C35       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
 C47      O30    C29    N31     123.000    3.000
 C47      O30    C29    C27     120.500    3.000
 C47      N31    C29    C27     116.500    3.000
 C47      C29    N31    H31     120.000    3.000
 C47      C29    N31    C32     121.500    3.000
 C47      H31    N31    C32     118.500    3.000
 C47      N31    C32    H321    109.470    3.000
 C47      N31    C32    H322    109.470    3.000
 C47      N31    C32    C33     112.000    3.000
 C47      H321   C32    H322    107.900    3.000
 C47      H321   C32    C33     109.470    3.000
 C47      H322   C32    C33     109.470    3.000
 C47      C32    C33    H331    109.470    3.000
 C47      C32    C33    H332    109.470    3.000
 C47      C32    C33    C34     111.000    3.000
 C47      H331   C33    H332    107.900    3.000
 C47      H331   C33    C34     109.470    3.000
 C47      H332   C33    C34     109.470    3.000
 C47      C33    C34    H341    109.470    3.000
 C47      C33    C34    H342    109.470    3.000
 C47      C33    C34    C35     111.000    3.000
 C47      H341   C34    H342    107.900    3.000
 C47      H341   C34    C35     109.470    3.000
 C47      H342   C34    C35     109.470    3.000
 C47      C34    C35    H353    109.470    3.000
 C47      C34    C35    H352    109.470    3.000
 C47      C34    C35    H351    109.470    3.000
 C47      H353   C35    H352    109.470    3.000
 C47      H353   C35    H351    109.470    3.000
 C47      H352   C35    H351    109.470    3.000
 C47      C29    C27    H27     108.810    3.000
 C47      C29    C27    C28     109.470    3.000
 C47      C29    C27    C26     109.470    3.000
 C47      H27    C27    C28     108.340    3.000
 C47      H27    C27    C26     108.340    3.000
 C47      C28    C27    C26     111.000    3.000
 C47      C27    C28    H283    109.470    3.000
 C47      C27    C28    H282    109.470    3.000
 C47      C27    C28    H281    109.470    3.000
 C47      H283   C28    H282    109.470    3.000
 C47      H283   C28    H281    109.470    3.000
 C47      H282   C28    H281    109.470    3.000
 C47      C27    C26    H261    109.470    3.000
 C47      C27    C26    H262    109.470    3.000
 C47      C27    C26    C24     111.000    3.000
 C47      H261   C26    H262    107.900    3.000
 C47      H261   C26    C24     109.470    3.000
 C47      H262   C26    C24     109.470    3.000
 C47      C26    C24    H24     108.340    3.000
 C47      C26    C24    O25     109.470    3.000
 C47      C26    C24    C22     111.000    3.000
 C47      H24    C24    O25     109.470    3.000
 C47      H24    C24    C22     108.340    3.000
 C47      O25    C24    C22     109.470    3.000
 C47      C24    O25    H25     109.470    3.000
 C47      C24    C22    H22     108.340    3.000
 C47      C24    C22    N23     109.470    3.000
 C47      C24    C22    C21     111.000    3.000
 C47      H22    C22    N23     109.470    3.000
 C47      H22    C22    C21     108.340    3.000
 C47      N23    C22    C21     109.470    3.000
 C47      C22    N23    H232    120.000    3.000
 C47      C22    N23    H231    120.000    3.000
 C47      H232   N23    H231    120.000    3.000
 C47      C22    C21    H211    109.470    3.000
 C47      C22    C21    H212    109.470    3.000
 C47      C22    C21    C18     111.000    3.000
 C47      H211   C21    H212    107.900    3.000
 C47      H211   C21    C18     109.470    3.000
 C47      H212   C21    C18     109.470    3.000
 C47      C21    C18    C19     111.000    3.000
 C47      C21    C18    C20     111.000    3.000
 C47      C21    C18    C17     111.000    3.000
 C47      C19    C18    C20     111.000    3.000
 C47      C19    C18    C17     111.000    3.000
 C47      C20    C18    C17     111.000    3.000
 C47      C18    C19    H193    109.470    3.000
 C47      C18    C19    H192    109.470    3.000
 C47      C18    C19    H191    109.470    3.000
 C47      H193   C19    H192    109.470    3.000
 C47      H193   C19    H191    109.470    3.000
 C47      H192   C19    H191    109.470    3.000
 C47      C18    C20    H203    109.470    3.000
 C47      C18    C20    H202    109.470    3.000
 C47      C18    C20    H201    109.470    3.000
 C47      H203   C20    H202    109.470    3.000
 C47      H203   C20    H201    109.470    3.000
 C47      H202   C20    H201    109.470    3.000
 C47      C18    C17    H171    109.470    3.000
 C47      C18    C17    H172    109.470    3.000
 C47      C18    C17    C15     109.470    3.000
 C47      H171   C17    H172    107.900    3.000
 C47      H171   C17    C15     109.470    3.000
 C47      H172   C17    C15     109.470    3.000
 C47      C17    C15    O16     120.500    3.000
 C47      C17    C15    N13     116.500    3.000
 C47      O16    C15    N13     123.000    3.000
 C47      C15    N13    C12     120.000    3.000
 C47      C15    N13    C14     127.000    3.000
 C47      C12    N13    C14     120.000    3.000
 C47      N13    C12    C11     120.000    3.000
 C47      N13    C12    C7      120.000    3.000
 C47      C11    C12    C7      120.000    3.000
 C47      C12    C11    H11     120.000    3.000
 C47      C12    C11    C10     120.000    3.000
 C47      H11    C11    C10     120.000    3.000
 C47      C11    C10    H10     120.000    3.000
 C47      C11    C10    C9      120.000    3.000
 C47      H10    C10    C9      120.000    3.000
 C47      C10    C9     H9      120.000    3.000
 C47      C10    C9     C8      120.000    3.000
 C47      H9     C9     C8      120.000    3.000
 C47      C9     C8     H8      120.000    3.000
 C47      C9     C8     C7      120.000    3.000
 C47      H8     C8     C7      120.000    3.000
 C47      C12    C7     C6      120.000    3.000
 C47      C12    C7     C8      120.000    3.000
 C47      C6     C7     C8      120.000    3.000
 C47      C7     C6     H6C2    109.470    3.000
 C47      C7     C6     H6C1    109.470    3.000
 C47      C7     C6     C5      109.470    3.000
 C47      H6C2   C6     H6C1    107.900    3.000
 C47      H6C2   C6     C5      109.470    3.000
 C47      H6C1   C6     C5      109.470    3.000
 C47      N13    C14    H141    109.470    3.000
 C47      N13    C14    H142    109.470    3.000
 C47      N13    C14    C5      105.000    3.000
 C47      H141   C14    H142    107.900    3.000
 C47      H141   C14    C5      109.470    3.000
 C47      H142   C14    C5      109.470    3.000
 C47      C14    C5     H5      108.340    3.000
 C47      C14    C5     C3      109.470    3.000
 C47      C14    C5     C6      109.470    3.000
 C47      H5     C5     C3      108.810    3.000
 C47      H5     C5     C6      108.340    3.000
 C47      C3     C5     C6      109.470    3.000
 C47      C5     C3     O4      120.500    3.000
 C47      C5     C3     O2      120.000    3.000
 C47      O4     C3     O2      119.000    3.000
 C47      C3     O2     C1      120.000    3.000
 C47      O2     C1     H1C3    109.470    3.000
 C47      O2     C1     H1C2    109.470    3.000
 C47      O2     C1     H1C1    109.470    3.000
 C47      H1C3   C1     H1C2    109.470    3.000
 C47      H1C3   C1     H1C1    109.470    3.000
 C47      H1C2   C1     H1C1    109.470    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
 C47      CONST_1  O30    C29    N31    C32        0.000    0.000   0
 C47      var_1    C29    N31    C32    C33       50.838   20.000   3
 C47      var_2    N31    C32    C33    C34      146.936   20.000   3
 C47      var_3    C32    C33    C34    C35       69.091   20.000   3
 C47      var_4    C33    C34    C35    H351      22.948   20.000   3
 C47      var_5    O30    C29    C27    C26      -12.433   20.000   3
 C47      var_6    C29    C27    C28    H281     103.203   20.000   3
 C47      var_7    C29    C27    C26    C24      -71.110   20.000   3
 C47      var_8    C27    C26    C24    C22     -174.644   20.000   3
 C47      var_9    C26    C24    O25    H25      143.446   20.000   1
 C47      var_10   C26    C24    C22    C21     -166.568   20.000   3
 C47      var_11   C24    C22    N23    H231      48.734   20.000   1
 C47      var_12   C24    C22    C21    C18      141.948   20.000   3
 C47      var_13   C22    C21    C18    C17       58.185   20.000   1
 C47      var_14   C21    C18    C19    H191      37.645   20.000   1
 C47      var_15   C21    C18    C20    H201     143.570   20.000   1
 C47      var_16   C21    C18    C17    C15      170.786   20.000   1
 C47      var_17   C18    C17    C15    N13     -125.022   20.000   3
 C47      CONST_2  C17    C15    N13    C14        0.000    0.000   0
 C47      var_18   C15    N13    C12    C7       150.000   20.000   1
 C47      CONST_3  N13    C12    C11    C10      180.000    0.000   0
 C47      CONST_4  C12    C11    C10    C9         0.000    0.000   0
 C47      CONST_5  C11    C10    C9     C8         0.000    0.000   0
 C47      CONST_6  C10    C9     C8     C7         0.000    0.000   0
 C47      CONST_7  N13    C12    C7     C6         0.000    0.000   0
 C47      CONST_8  C12    C7     C8     C9         0.000    0.000   0
 C47      var_19   C12    C7     C6     C5        30.000   20.000   2
 C47      var_20   C15    N13    C14    C5       150.000   20.000   1
 C47      var_21   N13    C14    C5     C3       150.000   20.000   3
 C47      var_22   C14    C5     C6     C7       -60.000   20.000   3
 C47      var_23   C14    C5     C3     O2       133.793   20.000   3
 C47      var_24   C5     C3     O2     C1      -167.017   20.000   1
 C47      var_25   C3     O2     C1     H1C1     129.811   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
 C47      chir_01  C5     C3     C6     C14       positiv
 C47      chir_02  C18    C17    C19    C20       positiv
 C47      chir_03  C22    C21    N23    C24       positiv
 C47      chir_04  C24    C22    O25    C26       negativ
 C47      chir_05  C27    C26    C28    C29       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
 C47      plan-1    C3        0.020
 C47      plan-1    O2        0.020
 C47      plan-1    O4        0.020
 C47      plan-1    C5        0.020
 C47      plan-2    C7        0.020
 C47      plan-2    C6        0.020
 C47      plan-2    C8        0.020
 C47      plan-2    C12       0.020
 C47      plan-2    C9        0.020
 C47      plan-2    C10       0.020
 C47      plan-2    C11       0.020
 C47      plan-2    H8        0.020
 C47      plan-2    H9        0.020
 C47      plan-2    H10       0.020
 C47      plan-2    H11       0.020
 C47      plan-2    N13       0.020
 C47      plan-3    N13       0.020
 C47      plan-3    C12       0.020
 C47      plan-3    C14       0.020
 C47      plan-3    C15       0.020
 C47      plan-4    C15       0.020
 C47      plan-4    N13       0.020
 C47      plan-4    O16       0.020
 C47      plan-4    C17       0.020
 C47      plan-5    N23       0.020
 C47      plan-5    C22       0.020
 C47      plan-5    H231      0.020
 C47      plan-5    H232      0.020
 C47      plan-6    C29       0.020
 C47      plan-6    C27       0.020
 C47      plan-6    O30       0.020
 C47      plan-6    N31       0.020
 C47      plan-6    H31       0.020
 C47      plan-7    N31       0.020
 C47      plan-7    C29       0.020
 C47      plan-7    C32       0.020
 C47      plan-7    H31       0.020
# ------------------------------------------------------