File: AM5.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
AM5      AM5 '4-methyl-N~3~-(2-{[4-(4-methylpipera' non-polymer        73  43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AM5
#
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
 AM5           O1     O    O         0.000      0.000    0.000    0.000
 AM5           C11    C    C         0.000      0.322   -0.911   -0.736
 AM5           N3     N    NH1       0.000      1.572   -0.964   -1.237
 AM5           HN3    H    H         0.000      1.861   -1.756   -1.792
 AM5           C14    C    CR6       0.000      2.469    0.080   -0.987
 AM5           C16    C    CR16      0.000      3.387    0.456   -1.960
 AM5           H16    H    H         0.000      3.412   -0.061   -2.911
 AM5           C17    C    CR6       0.000      4.268    1.490   -1.712
 AM5           C20    C    CT        0.000      5.259    1.903   -2.770
 AM5           F2     F    F         0.000      4.574    2.316   -3.916
 AM5           F3     F    F         0.000      6.085    0.818   -3.085
 AM5           F1     F    F         0.000      6.041    2.959   -2.288
 AM5           C18    C    CR16      0.000      4.245    2.143   -0.494
 AM5           H18    H    H         0.000      4.940    2.951   -0.301
 AM5           C19    C    CR16      0.000      3.336    1.768    0.478
 AM5           H19    H    H         0.000      3.320    2.282    1.431
 AM5           C15    C    CR16      0.000      2.448    0.738    0.234
 AM5           H15    H    H         0.000      1.737    0.444    0.996
 AM5           C10    C    CR6       0.000     -0.657   -1.964   -1.081
 AM5           C9     C    CR16      0.000     -0.288   -3.013   -1.927
 AM5           H9     H    H         0.000      0.716   -3.055   -2.330
 AM5           C12    C    CR16      0.000     -1.950   -1.912   -0.564
 AM5           H12    H    H         0.000     -2.241   -1.101    0.092
 AM5           C13    C    CR6       0.000     -2.867   -2.907   -0.894
 AM5           C21    C    CR6       0.000     -2.485   -3.951   -1.741
 AM5           C22    C    CH3       0.000     -3.474   -5.030   -2.099
 AM5           H22B   H    H         0.000     -4.435   -4.601   -2.221
 AM5           H22A   H    H         0.000     -3.178   -5.495   -3.003
 AM5           H22    H    H         0.000     -3.506   -5.751   -1.325
 AM5           C7     C    CR16      0.000     -1.202   -3.997   -2.250
 AM5           H7     H    H         0.000     -0.911   -4.808   -2.906
 AM5           C8     C    C         0.000     -4.240   -2.861   -0.350
 AM5           O2     O    O         0.000     -5.003   -3.788   -0.542
 AM5           N6     N    NH1       0.000     -4.648   -1.789    0.360
 AM5           HN6    H    H         0.000     -4.041   -0.988    0.457
 AM5           C24    C    CR6       0.000     -5.913   -1.788    0.961
 AM5           C23    C    CR16      0.000     -6.473   -2.967    1.445
 AM5           H23    H    H         0.000     -5.937   -3.904    1.362
 AM5           C25    C    CR16      0.000     -6.639   -0.607    1.090
 AM5           H25    H    H         0.000     -6.234    0.329    0.726
 AM5           N4     N    NRD6      0.000     -7.830   -0.643    1.664
 AM5           C26    C    CR6       0.000     -8.332   -1.784    2.114
 AM5           N1     N    NRD6      0.000     -7.669   -2.926    2.008
 AM5           N7     N    NH1       0.000     -9.584   -1.783    2.709
 AM5           HN7    H    H         0.000     -9.944   -2.627    3.131
 AM5           C5     C    CR6       0.000    -10.351   -0.610    2.725
 AM5           C31    C    CR16      0.000    -11.182   -0.339    3.804
 AM5           H31    H    H         0.000    -11.237   -1.033    4.633
 AM5           C27    C    CR16      0.000    -11.938    0.818    3.820
 AM5           H27    H    H         0.000    -12.586    1.029    4.662
 AM5           C30    C    CR16      0.000    -10.280    0.281    1.662
 AM5           H30    H    H         0.000     -9.632    0.069    0.821
 AM5           C29    C    CR16      0.000    -11.035    1.436    1.678
 AM5           H29    H    H         0.000    -10.979    2.130    0.849
 AM5           C28    C    CR6       0.000    -11.867    1.708    2.757
 AM5           N5     N    NT        0.000    -12.633    2.878    2.773
 AM5           C6     C    CH2       0.000    -14.060    2.571    2.939
 AM5           H6     H    H         0.000    -14.204    1.992    3.853
 AM5           H6A    H    H         0.000    -14.411    1.992    2.083
 AM5           C1     C    CH2       0.000    -14.853    3.878    3.031
 AM5           H1A    H    H         0.000    -14.521    4.445    3.904
 AM5           H1     H    H         0.000    -15.917    3.653    3.128
 AM5           C4     C    CH2       0.000    -12.407    3.673    1.556
 AM5           H4     H    H         0.000    -12.738    3.105    0.684
 AM5           H4A    H    H         0.000    -11.342    3.897    1.461
 AM5           C3     C    CH2       0.000    -13.199    4.978    1.649
 AM5           H3     H    H         0.000    -13.054    5.558    0.734
 AM5           H3A    H    H         0.000    -12.848    5.558    2.505
 AM5           N2     N    NT        0.000    -14.626    4.672    1.815
 AM5           C2     C    CH3       0.000    -15.431    5.900    1.831
 AM5           H2B    H    H         0.000    -15.250    6.453    0.946
 AM5           H2A    H    H         0.000    -16.458    5.649    1.887
 AM5           H2     H    H         0.000    -15.164    6.485    2.673
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
 AM5      O1     n/a    C11    START
 AM5      C11    O1     C10    .
 AM5      N3     C11    C14    .
 AM5      HN3    N3     .      .
 AM5      C14    N3     C16    .
 AM5      C16    C14    C17    .
 AM5      H16    C16    .      .
 AM5      C17    C16    C18    .
 AM5      C20    C17    F1     .
 AM5      F2     C20    .      .
 AM5      F3     C20    .      .
 AM5      F1     C20    .      .
 AM5      C18    C17    C19    .
 AM5      H18    C18    .      .
 AM5      C19    C18    C15    .
 AM5      H19    C19    .      .
 AM5      C15    C19    H15    .
 AM5      H15    C15    .      .
 AM5      C10    C11    C12    .
 AM5      C9     C10    H9     .
 AM5      H9     C9     .      .
 AM5      C12    C10    C13    .
 AM5      H12    C12    .      .
 AM5      C13    C12    C8     .
 AM5      C21    C13    C7     .
 AM5      C22    C21    H22    .
 AM5      H22B   C22    .      .
 AM5      H22A   C22    .      .
 AM5      H22    C22    .      .
 AM5      C7     C21    H7     .
 AM5      H7     C7     .      .
 AM5      C8     C13    N6     .
 AM5      O2     C8     .      .
 AM5      N6     C8     C24    .
 AM5      HN6    N6     .      .
 AM5      C24    N6     C25    .
 AM5      C23    C24    H23    .
 AM5      H23    C23    .      .
 AM5      C25    C24    N4     .
 AM5      H25    C25    .      .
 AM5      N4     C25    C26    .
 AM5      C26    N4     N7     .
 AM5      N1     C26    .      .
 AM5      N7     C26    C5     .
 AM5      HN7    N7     .      .
 AM5      C5     N7     C30    .
 AM5      C31    C5     C27    .
 AM5      H31    C31    .      .
 AM5      C27    C31    H27    .
 AM5      H27    C27    .      .
 AM5      C30    C5     C29    .
 AM5      H30    C30    .      .
 AM5      C29    C30    C28    .
 AM5      H29    C29    .      .
 AM5      C28    C29    N5     .
 AM5      N5     C28    C4     .
 AM5      C6     N5     C1     .
 AM5      H6     C6     .      .
 AM5      H6A    C6     .      .
 AM5      C1     C6     H1     .
 AM5      H1A    C1     .      .
 AM5      H1     C1     .      .
 AM5      C4     N5     C3     .
 AM5      H4     C4     .      .
 AM5      H4A    C4     .      .
 AM5      C3     C4     N2     .
 AM5      H3     C3     .      .
 AM5      H3A    C3     .      .
 AM5      N2     C3     C2     .
 AM5      C2     N2     H2     .
 AM5      H2B    C2     .      .
 AM5      H2A    C2     .      .
 AM5      H2     C2     .      END
 AM5      C7     C9     .    ADD
 AM5      C14    C15    .    ADD
 AM5      N1     C23    .    ADD
 AM5      C27    C28    .    ADD
 AM5      C1     N2     .    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
 AM5      C7     C9        double      1.390    0.020
 AM5      C7     C21       single      1.390    0.020
 AM5      C9     C10       single      1.390    0.020
 AM5      C10    C11       single      1.500    0.020
 AM5      C12    C10       double      1.390    0.020
 AM5      N3     C11       single      1.330    0.020
 AM5      C11    O1        double      1.220    0.020
 AM5      C14    N3        single      1.350    0.020
 AM5      C14    C15       double      1.390    0.020
 AM5      C16    C14       single      1.390    0.020
 AM5      C15    C19       single      1.390    0.020
 AM5      C19    C18       double      1.390    0.020
 AM5      C18    C17       single      1.390    0.020
 AM5      C17    C16       double      1.390    0.020
 AM5      C20    C17       single      1.500    0.020
 AM5      F1     C20       single      1.320    0.020
 AM5      F3     C20       single      1.320    0.020
 AM5      F2     C20       single      1.320    0.020
 AM5      C13    C12       single      1.390    0.020
 AM5      C21    C13       double      1.487    0.020
 AM5      C8     C13       single      1.500    0.020
 AM5      C22    C21       single      1.506    0.020
 AM5      N1     C23       double      1.337    0.020
 AM5      N1     C26       single      1.350    0.020
 AM5      C23    C24       single      1.390    0.020
 AM5      C25    C24       double      1.390    0.020
 AM5      C24    N6        single      1.350    0.020
 AM5      N4     C25       single      1.337    0.020
 AM5      C26    N4        double      1.350    0.020
 AM5      N7     C26       single      1.350    0.020
 AM5      N6     C8        single      1.330    0.020
 AM5      O2     C8        double      1.220    0.020
 AM5      C5     N7        single      1.350    0.020
 AM5      C27    C28       double      1.390    0.020
 AM5      C27    C31       single      1.390    0.020
 AM5      C28    C29       single      1.390    0.020
 AM5      N5     C28       single      1.405    0.020
 AM5      C29    C30       double      1.390    0.020
 AM5      C30    C5        single      1.390    0.020
 AM5      C31    C5        double      1.390    0.020
 AM5      C1     N2        single      1.469    0.020
 AM5      C1     C6        single      1.524    0.020
 AM5      N2     C3        single      1.469    0.020
 AM5      C2     N2        single      1.469    0.020
 AM5      C3     C4        single      1.524    0.020
 AM5      C4     N5        single      1.469    0.020
 AM5      C6     N5        single      1.469    0.020
 AM5      H7     C7        single      1.083    0.020
 AM5      H9     C9        single      1.083    0.020
 AM5      HN3    N3        single      1.010    0.020
 AM5      H15    C15       single      1.083    0.020
 AM5      H19    C19       single      1.083    0.020
 AM5      H18    C18       single      1.083    0.020
 AM5      H16    C16       single      1.083    0.020
 AM5      H12    C12       single      1.083    0.020
 AM5      H22    C22       single      1.059    0.020
 AM5      H22A   C22       single      1.059    0.020
 AM5      H22B   C22       single      1.059    0.020
 AM5      H23    C23       single      1.083    0.020
 AM5      H25    C25       single      1.083    0.020
 AM5      HN6    N6        single      1.010    0.020
 AM5      HN7    N7        single      1.010    0.020
 AM5      H27    C27       single      1.083    0.020
 AM5      H29    C29       single      1.083    0.020
 AM5      H30    C30       single      1.083    0.020
 AM5      H31    C31       single      1.083    0.020
 AM5      H1     C1        single      1.092    0.020
 AM5      H1A    C1        single      1.092    0.020
 AM5      H3     C3        single      1.092    0.020
 AM5      H3A    C3        single      1.092    0.020
 AM5      H4     C4        single      1.092    0.020
 AM5      H4A    C4        single      1.092    0.020
 AM5      H6     C6        single      1.092    0.020
 AM5      H6A    C6        single      1.092    0.020
 AM5      H2     C2        single      1.059    0.020
 AM5      H2A    C2        single      1.059    0.020
 AM5      H2B    C2        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
 AM5      O1     C11    N3      123.000    3.000
 AM5      O1     C11    C10     120.500    3.000
 AM5      N3     C11    C10     120.000    3.000
 AM5      C11    N3     HN3     120.000    3.000
 AM5      C11    N3     C14     120.000    3.000
 AM5      HN3    N3     C14     120.000    3.000
 AM5      N3     C14    C16     120.000    3.000
 AM5      N3     C14    C15     120.000    3.000
 AM5      C16    C14    C15     120.000    3.000
 AM5      C14    C16    H16     120.000    3.000
 AM5      C14    C16    C17     120.000    3.000
 AM5      H16    C16    C17     120.000    3.000
 AM5      C16    C17    C20     120.000    3.000
 AM5      C16    C17    C18     120.000    3.000
 AM5      C20    C17    C18     120.000    3.000
 AM5      C17    C20    F2      109.470    3.000
 AM5      C17    C20    F3      109.470    3.000
 AM5      C17    C20    F1      109.470    3.000
 AM5      F2     C20    F3      109.470    3.000
 AM5      F2     C20    F1      109.470    3.000
 AM5      F3     C20    F1      109.470    3.000
 AM5      C17    C18    H18     120.000    3.000
 AM5      C17    C18    C19     120.000    3.000
 AM5      H18    C18    C19     120.000    3.000
 AM5      C18    C19    H19     120.000    3.000
 AM5      C18    C19    C15     120.000    3.000
 AM5      H19    C19    C15     120.000    3.000
 AM5      C19    C15    H15     120.000    3.000
 AM5      C19    C15    C14     120.000    3.000
 AM5      H15    C15    C14     120.000    3.000
 AM5      C11    C10    C9      120.000    3.000
 AM5      C11    C10    C12     120.000    3.000
 AM5      C9     C10    C12     120.000    3.000
 AM5      C10    C9     H9      120.000    3.000
 AM5      C10    C9     C7      120.000    3.000
 AM5      H9     C9     C7      120.000    3.000
 AM5      C10    C12    H12     120.000    3.000
 AM5      C10    C12    C13     120.000    3.000
 AM5      H12    C12    C13     120.000    3.000
 AM5      C12    C13    C21     120.000    3.000
 AM5      C12    C13    C8      120.000    3.000
 AM5      C21    C13    C8      120.000    3.000
 AM5      C13    C21    C22     120.000    3.000
 AM5      C13    C21    C7      120.000    3.000
 AM5      C22    C21    C7      120.000    3.000
 AM5      C21    C22    H22B    109.470    3.000
 AM5      C21    C22    H22A    109.470    3.000
 AM5      C21    C22    H22     109.470    3.000
 AM5      H22B   C22    H22A    109.470    3.000
 AM5      H22B   C22    H22     109.470    3.000
 AM5      H22A   C22    H22     109.470    3.000
 AM5      C21    C7     H7      120.000    3.000
 AM5      C21    C7     C9      120.000    3.000
 AM5      H7     C7     C9      120.000    3.000
 AM5      C13    C8     O2      120.500    3.000
 AM5      C13    C8     N6      120.000    3.000
 AM5      O2     C8     N6      123.000    3.000
 AM5      C8     N6     HN6     120.000    3.000
 AM5      C8     N6     C24     120.000    3.000
 AM5      HN6    N6     C24     120.000    3.000
 AM5      N6     C24    C23     120.000    3.000
 AM5      N6     C24    C25     120.000    3.000
 AM5      C23    C24    C25     120.000    3.000
 AM5      C24    C23    H23     120.000    3.000
 AM5      C24    C23    N1      120.000    3.000
 AM5      H23    C23    N1      120.000    3.000
 AM5      C24    C25    H25     120.000    3.000
 AM5      C24    C25    N4      120.000    3.000
 AM5      H25    C25    N4      120.000    3.000
 AM5      C25    N4     C26     120.000    3.000
 AM5      N4     C26    N1      120.000    3.000
 AM5      N4     C26    N7      120.000    3.000
 AM5      N1     C26    N7      120.000    3.000
 AM5      C26    N1     C23     120.000    3.000
 AM5      C26    N7     HN7     120.000    3.000
 AM5      C26    N7     C5      120.000    3.000
 AM5      HN7    N7     C5      120.000    3.000
 AM5      N7     C5     C31     120.000    3.000
 AM5      N7     C5     C30     120.000    3.000
 AM5      C31    C5     C30     120.000    3.000
 AM5      C5     C31    H31     120.000    3.000
 AM5      C5     C31    C27     120.000    3.000
 AM5      H31    C31    C27     120.000    3.000
 AM5      C31    C27    H27     120.000    3.000
 AM5      C31    C27    C28     120.000    3.000
 AM5      H27    C27    C28     120.000    3.000
 AM5      C5     C30    H30     120.000    3.000
 AM5      C5     C30    C29     120.000    3.000
 AM5      H30    C30    C29     120.000    3.000
 AM5      C30    C29    H29     120.000    3.000
 AM5      C30    C29    C28     120.000    3.000
 AM5      H29    C29    C28     120.000    3.000
 AM5      C29    C28    N5      120.000    3.000
 AM5      C29    C28    C27     120.000    3.000
 AM5      N5     C28    C27     120.000    3.000
 AM5      C28    N5     C6      109.500    3.000
 AM5      C28    N5     C4      109.500    3.000
 AM5      C6     N5     C4      109.470    3.000
 AM5      N5     C6     H6      109.470    3.000
 AM5      N5     C6     H6A     109.470    3.000
 AM5      N5     C6     C1      109.470    3.000
 AM5      H6     C6     H6A     107.900    3.000
 AM5      H6     C6     C1      109.470    3.000
 AM5      H6A    C6     C1      109.470    3.000
 AM5      C6     C1     H1A     109.470    3.000
 AM5      C6     C1     H1      109.470    3.000
 AM5      C6     C1     N2      109.470    3.000
 AM5      H1A    C1     H1      107.900    3.000
 AM5      H1A    C1     N2      109.470    3.000
 AM5      H1     C1     N2      109.470    3.000
 AM5      N5     C4     H4      109.470    3.000
 AM5      N5     C4     H4A     109.470    3.000
 AM5      N5     C4     C3      109.470    3.000
 AM5      H4     C4     H4A     107.900    3.000
 AM5      H4     C4     C3      109.470    3.000
 AM5      H4A    C4     C3      109.470    3.000
 AM5      C4     C3     H3      109.470    3.000
 AM5      C4     C3     H3A     109.470    3.000
 AM5      C4     C3     N2      109.470    3.000
 AM5      H3     C3     H3A     107.900    3.000
 AM5      H3     C3     N2      109.470    3.000
 AM5      H3A    C3     N2      109.470    3.000
 AM5      C3     N2     C2      109.470    3.000
 AM5      C3     N2     C1      109.470    3.000
 AM5      C2     N2     C1      109.470    3.000
 AM5      N2     C2     H2B     109.470    3.000
 AM5      N2     C2     H2A     109.470    3.000
 AM5      N2     C2     H2      109.470    3.000
 AM5      H2B    C2     H2A     109.470    3.000
 AM5      H2B    C2     H2      109.470    3.000
 AM5      H2A    C2     H2      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
 AM5      CONST_1  O1     C11    N3     C14        0.000    0.000   0
 AM5      var_1    C11    N3     C14    C16     -144.762   20.000   1
 AM5      CONST_2  N3     C14    C15    C19      180.000    0.000   0
 AM5      CONST_3  N3     C14    C16    C17      180.000    0.000   0
 AM5      CONST_4  C14    C16    C17    C18        0.000    0.000   0
 AM5      var_2    C16    C17    C20    F1      -179.728   20.000   1
 AM5      CONST_5  C16    C17    C18    C19        0.000    0.000   0
 AM5      CONST_6  C17    C18    C19    C15        0.000    0.000   0
 AM5      CONST_7  C18    C19    C15    C14        0.000    0.000   0
 AM5      var_3    O1     C11    C10    C12        0.072   20.000   1
 AM5      CONST_8  C11    C10    C9     C7       180.000    0.000   0
 AM5      CONST_9  C11    C10    C12    C13      180.000    0.000   0
 AM5      CONST_10 C10    C12    C13    C8       180.000    0.000   0
 AM5      CONST_11 C12    C13    C21    C7         0.000    0.000   0
 AM5      var_4    C13    C21    C22    H22      -82.344   20.000   1
 AM5      CONST_12 C13    C21    C7     C9         0.000    0.000   0
 AM5      CONST_13 C21    C7     C9     C10        0.000    0.000   0
 AM5      var_5    C12    C13    C8     N6         6.477   20.000   1
 AM5      CONST_14 C13    C8     N6     C24      180.000    0.000   0
 AM5      var_6    C8     N6     C24    C25     -147.092   20.000   1
 AM5      CONST_15 N6     C24    C23    N1       180.000    0.000   0
 AM5      CONST_16 N6     C24    C25    N4       180.000    0.000   0
 AM5      CONST_17 C24    C25    N4     C26        0.000    0.000   0
 AM5      CONST_18 C25    N4     C26    N7       180.000    0.000   0
 AM5      CONST_19 N4     C26    N1     C23        0.000    0.000   0
 AM5      CONST_20 C26    N1     C23    C24        0.000    0.000   0
 AM5      var_7    N4     C26    N7     C5         5.539   20.000   1
 AM5      var_8    C26    N7     C5     C30       33.697   20.000   1
 AM5      CONST_21 N7     C5     C31    C27      180.000    0.000   0
 AM5      CONST_22 C5     C31    C27    C28        0.000    0.000   0
 AM5      CONST_23 C31    C27    C28    C29        0.000    0.000   0
 AM5      CONST_24 N7     C5     C30    C29      180.000    0.000   0
 AM5      CONST_25 C5     C30    C29    C28        0.000    0.000   0
 AM5      CONST_26 C30    C29    C28    N5       180.000    0.000   0
 AM5      var_9    C29    C28    N5     C4        -0.009   20.000   1
 AM5      var_10   C28    N5     C6     C1       180.000   20.000   1
 AM5      var_11   N5     C6     C1     N2        60.000   20.000   3
 AM5      var_12   C6     C1     N2     C3       -60.000   20.000   1
 AM5      var_13   C28    N5     C4     C3       180.000   20.000   1
 AM5      var_14   N5     C4     C3     N2       -60.000   20.000   3
 AM5      var_15   C4     C3     N2     C2       180.000   20.000   1
 AM5      var_16   C3     N2     C2     H2       -63.752   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
 AM5      chir_01  C20    C17    F1     F3        negativ
 AM5      chir_02  N2     C1     C3     C2        positiv
 AM5      chir_03  N5     C28    C4     C6        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
 AM5      plan-1    C7        0.020
 AM5      plan-1    C9        0.020
 AM5      plan-1    C21       0.020
 AM5      plan-1    H7        0.020
 AM5      plan-1    C10       0.020
 AM5      plan-1    C12       0.020
 AM5      plan-1    C13       0.020
 AM5      plan-1    H9        0.020
 AM5      plan-1    C11       0.020
 AM5      plan-1    H12       0.020
 AM5      plan-1    C8        0.020
 AM5      plan-1    C22       0.020
 AM5      plan-2    C11       0.020
 AM5      plan-2    C10       0.020
 AM5      plan-2    N3        0.020
 AM5      plan-2    O1        0.020
 AM5      plan-2    HN3       0.020
 AM5      plan-3    N3        0.020
 AM5      plan-3    C11       0.020
 AM5      plan-3    C14       0.020
 AM5      plan-3    HN3       0.020
 AM5      plan-4    C14       0.020
 AM5      plan-4    N3        0.020
 AM5      plan-4    C15       0.020
 AM5      plan-4    C16       0.020
 AM5      plan-4    C19       0.020
 AM5      plan-4    C18       0.020
 AM5      plan-4    C17       0.020
 AM5      plan-4    H15       0.020
 AM5      plan-4    H19       0.020
 AM5      plan-4    H18       0.020
 AM5      plan-4    C20       0.020
 AM5      plan-4    H16       0.020
 AM5      plan-4    HN3       0.020
 AM5      plan-5    N1        0.020
 AM5      plan-5    C23       0.020
 AM5      plan-5    C26       0.020
 AM5      plan-5    C24       0.020
 AM5      plan-5    C25       0.020
 AM5      plan-5    N4        0.020
 AM5      plan-5    H23       0.020
 AM5      plan-5    N6        0.020
 AM5      plan-5    H25       0.020
 AM5      plan-5    N7        0.020
 AM5      plan-5    HN6       0.020
 AM5      plan-5    HN7       0.020
 AM5      plan-6    N6        0.020
 AM5      plan-6    C24       0.020
 AM5      plan-6    C8        0.020
 AM5      plan-6    HN6       0.020
 AM5      plan-7    C8        0.020
 AM5      plan-7    C13       0.020
 AM5      plan-7    N6        0.020
 AM5      plan-7    O2        0.020
 AM5      plan-7    HN6       0.020
 AM5      plan-8    N7        0.020
 AM5      plan-8    C26       0.020
 AM5      plan-8    C5        0.020
 AM5      plan-8    HN7       0.020
 AM5      plan-9    C27       0.020
 AM5      plan-9    C28       0.020
 AM5      plan-9    C31       0.020
 AM5      plan-9    H27       0.020
 AM5      plan-9    C29       0.020
 AM5      plan-9    C30       0.020
 AM5      plan-9    C5        0.020
 AM5      plan-9    N5        0.020
 AM5      plan-9    H29       0.020
 AM5      plan-9    H30       0.020
 AM5      plan-9    N7        0.020
 AM5      plan-9    H31       0.020
 AM5      plan-9    HN7       0.020
# ------------------------------------------------------