File: MI6.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
MI6      MI6 '"(2'R,3R,4'R,5'R)-6-chloro-4'-(3-chl' non-polymer        74  39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MI6
#
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
 MI6           CL36   CL   CL        0.000      0.000    0.000    0.000
 MI6           C35    C    CR6       0.000     -1.403   -0.506   -0.888
 MI6           C33    C    CR6       0.000     -2.613    0.144   -0.704
 MI6           F34    F    F         0.000     -2.701    1.173    0.167
 MI6           C37    C    CR16      0.000     -1.314   -1.560   -1.780
 MI6           H37    H    H         0.000     -0.369   -2.069   -1.923
 MI6           C38    C    CR16      0.000     -2.432   -1.963   -2.487
 MI6           H38    H    H         0.000     -2.361   -2.785   -3.189
 MI6           C39    C    CR16      0.000     -3.639   -1.318   -2.300
 MI6           H39    H    H         0.000     -4.516   -1.641   -2.848
 MI6           C32    C    CR6       0.000     -3.730   -0.261   -1.413
 MI6           C31    C    CH1       0.000     -5.046    0.445   -1.214
 MI6           H31    H    H         0.000     -5.717    0.251   -2.062
 MI6           C8     C    CT        0.000     -5.700   -0.005    0.098
 MI6           C7     C    CR56      0.000     -4.892   -1.071    0.781
 MI6           C6     C    CR16      0.000     -3.601   -1.123    1.257
 MI6           H6     H    H         0.000     -2.955   -0.259    1.164
 MI6           C5     C    CR16      0.000     -3.129   -2.278    1.855
 MI6           H5     H    H         0.000     -2.114   -2.320    2.230
 MI6           C3     C    CR6       0.000     -3.958   -3.381    1.973
 MI6           CL4    CL   CL        0.000     -3.367   -4.830    2.724
 MI6           C2     C    CR16      0.000     -5.253   -3.333    1.496
 MI6           H2     H    H         0.000     -5.896   -4.199    1.591
 MI6           C9     C    CR5       0.000     -7.047   -0.630   -0.146
 MI6           O10    O    O         0.000     -8.002   -0.106   -0.677
 MI6           N11    N    NR15      0.000     -6.986   -1.882    0.346
 MI6           HN11   H    H         0.000     -7.780   -2.554    0.321
 MI6           C1     C    CR56      0.000     -5.734   -2.173    0.893
 MI6           C19    C    CH1       0.000     -4.822    1.964   -1.040
 MI6           H19    H    H         0.000     -5.656    2.529   -1.479
 MI6           N18    N    NH1       0.000     -4.773    2.170    0.432
 MI6           HN18   H    H         0.000     -4.168    2.791    0.951
 MI6           C12    C    CH1       0.000     -5.817    1.255    0.966
 MI6           H12    H    H         0.000     -6.814    1.705    0.859
 MI6           C13    C    CH2       0.000     -5.535    0.921    2.432
 MI6           H13    H    H         0.000     -4.483    0.651    2.548
 MI6           H13A   H    H         0.000     -6.160    0.081    2.741
 MI6           C14    C    CT        0.000     -5.849    2.141    3.303
 MI6           C17    C    CH3       0.000     -5.103    3.361    2.760
 MI6           H17B   H    H         0.000     -5.137    4.143    3.473
 MI6           H17A   H    H         0.000     -4.094    3.103    2.568
 MI6           H17    H    H         0.000     -5.561    3.684    1.861
 MI6           C16    C    CH3       0.000     -5.403    1.868    4.741
 MI6           H16B   H    H         0.000     -5.620    2.711    5.345
 MI6           H16A   H    H         0.000     -5.919    1.023    5.119
 MI6           H16    H    H         0.000     -4.361    1.681    4.760
 MI6           C15    C    CH3       0.000     -7.354    2.410    3.278
 MI6           H15B   H    H         0.000     -7.573    3.254    3.880
 MI6           H15A   H    H         0.000     -7.664    2.599    2.282
 MI6           H15    H    H         0.000     -7.872    1.566    3.653
 MI6           C20    C    C         0.000     -3.516    2.379   -1.671
 MI6           O21    O    O         0.000     -2.690    2.979   -1.018
 MI6           N22    N    NH1       0.000     -3.269    2.082   -2.962
 MI6           HN22   H    H         0.000     -3.958    1.583   -3.506
 MI6           C23    C    CH2       0.000     -2.001    2.484   -3.577
 MI6           H23    H    H         0.000     -1.173    2.023   -3.035
 MI6           H23A   H    H         0.000     -1.904    3.571   -3.531
 MI6           C24    C    CH2       0.000     -1.974    2.029   -5.036
 MI6           H24    H    H         0.000     -2.804    2.489   -5.576
 MI6           H24A   H    H         0.000     -2.072    0.942   -5.080
 MI6           N25    N    NT        0.000     -0.703    2.432   -5.652
 MI6           C30    C    CH2       0.000     -0.733    2.225   -7.107
 MI6           H30A   H    H         0.000     -1.564    2.787   -7.539
 MI6           H30B   H    H         0.000     -0.863    1.163   -7.322
 MI6           C29    C    CH2       0.000      0.584    2.713   -7.714
 MI6           H29A   H    H         0.000      0.688    3.787   -7.547
 MI6           H29B   H    H         0.000      0.589    2.511   -8.787
 MI6           O28    O    O2        0.000      1.674    2.025   -7.093
 MI6           C27    C    CH2       0.000      1.734    2.205   -5.675
 MI6           H27A   H    H         0.000      1.872    3.264   -5.447
 MI6           H27B   H    H         0.000      2.572    1.635   -5.269
 MI6           C26    C    CH2       0.000      0.427    1.712   -5.048
 MI6           H26B   H    H         0.000      0.445    1.898   -3.972
 MI6           H26A   H    H         0.000      0.316    0.641   -5.229
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
 MI6      CL36   n/a    C35    START
 MI6      C35    CL36   C37    .
 MI6      C33    C35    F34    .
 MI6      F34    C33    .      .
 MI6      C37    C35    C38    .
 MI6      H37    C37    .      .
 MI6      C38    C37    C39    .
 MI6      H38    C38    .      .
 MI6      C39    C38    C32    .
 MI6      H39    C39    .      .
 MI6      C32    C39    C31    .
 MI6      C31    C32    C19    .
 MI6      H31    C31    .      .
 MI6      C8     C31    C9     .
 MI6      C7     C8     C6     .
 MI6      C6     C7     C5     .
 MI6      H6     C6     .      .
 MI6      C5     C6     C3     .
 MI6      H5     C5     .      .
 MI6      C3     C5     C2     .
 MI6      CL4    C3     .      .
 MI6      C2     C3     H2     .
 MI6      H2     C2     .      .
 MI6      C9     C8     N11    .
 MI6      O10    C9     .      .
 MI6      N11    C9     C1     .
 MI6      HN11   N11    .      .
 MI6      C1     N11    .      .
 MI6      C19    C31    C20    .
 MI6      H19    C19    .      .
 MI6      N18    C19    C12    .
 MI6      HN18   N18    .      .
 MI6      C12    N18    C13    .
 MI6      H12    C12    .      .
 MI6      C13    C12    C14    .
 MI6      H13    C13    .      .
 MI6      H13A   C13    .      .
 MI6      C14    C13    C15    .
 MI6      C17    C14    H17    .
 MI6      H17B   C17    .      .
 MI6      H17A   C17    .      .
 MI6      H17    C17    .      .
 MI6      C16    C14    H16    .
 MI6      H16B   C16    .      .
 MI6      H16A   C16    .      .
 MI6      H16    C16    .      .
 MI6      C15    C14    H15    .
 MI6      H15B   C15    .      .
 MI6      H15A   C15    .      .
 MI6      H15    C15    .      .
 MI6      C20    C19    N22    .
 MI6      O21    C20    .      .
 MI6      N22    C20    C23    .
 MI6      HN22   N22    .      .
 MI6      C23    N22    C24    .
 MI6      H23    C23    .      .
 MI6      H23A   C23    .      .
 MI6      C24    C23    N25    .
 MI6      H24    C24    .      .
 MI6      H24A   C24    .      .
 MI6      N25    C24    C30    .
 MI6      C30    N25    C29    .
 MI6      H30A   C30    .      .
 MI6      H30B   C30    .      .
 MI6      C29    C30    O28    .
 MI6      H29A   C29    .      .
 MI6      H29B   C29    .      .
 MI6      O28    C29    C27    .
 MI6      C27    O28    C26    .
 MI6      H27A   C27    .      .
 MI6      H27B   C27    .      .
 MI6      C26    C27    H26A   .
 MI6      H26B   C26    .      .
 MI6      H26A   C26    .      END
 MI6      C1     C2     .    ADD
 MI6      C1     C7     .    ADD
 MI6      C8     C12    .    ADD
 MI6      C32    C33    .    ADD
 MI6      N25    C26    .    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
 MI6      C1     C2        double      1.390    0.020
 MI6      C1     C7        single      1.490    0.020
 MI6      C1     N11       single      1.340    0.020
 MI6      C2     C3        single      1.390    0.020
 MI6      H2     C2        single      1.083    0.020
 MI6      CL4    C3        single      1.795    0.020
 MI6      C3     C5        double      1.390    0.020
 MI6      C5     C6        single      1.390    0.020
 MI6      H5     C5        single      1.083    0.020
 MI6      C6     C7        double      1.390    0.020
 MI6      H6     C6        single      1.083    0.020
 MI6      C7     C8        single      1.500    0.020
 MI6      C9     C8        single      1.500    0.020
 MI6      C8     C12       single      1.524    0.020
 MI6      C8     C31       single      1.524    0.020
 MI6      O10    C9        double      1.285    0.020
 MI6      N11    C9        single      1.340    0.020
 MI6      HN11   N11       single      1.040    0.020
 MI6      C13    C12       single      1.524    0.020
 MI6      C12    N18       single      1.450    0.020
 MI6      H12    C12       single      1.099    0.020
 MI6      C14    C13       single      1.524    0.020
 MI6      H13    C13       single      1.092    0.020
 MI6      H13A   C13       single      1.092    0.020
 MI6      C15    C14       single      1.524    0.020
 MI6      C16    C14       single      1.524    0.020
 MI6      C17    C14       single      1.524    0.020
 MI6      H15    C15       single      1.059    0.020
 MI6      H15A   C15       single      1.059    0.020
 MI6      H15B   C15       single      1.059    0.020
 MI6      H16    C16       single      1.059    0.020
 MI6      H16A   C16       single      1.059    0.020
 MI6      H16B   C16       single      1.059    0.020
 MI6      H17    C17       single      1.059    0.020
 MI6      H17A   C17       single      1.059    0.020
 MI6      H17B   C17       single      1.059    0.020
 MI6      N18    C19       single      1.450    0.020
 MI6      HN18   N18       single      1.010    0.020
 MI6      C20    C19       single      1.500    0.020
 MI6      C19    C31       single      1.524    0.020
 MI6      H19    C19       single      1.099    0.020
 MI6      O21    C20       double      1.220    0.020
 MI6      N22    C20       single      1.330    0.020
 MI6      C23    N22       single      1.450    0.020
 MI6      HN22   N22       single      1.010    0.020
 MI6      C24    C23       single      1.524    0.020
 MI6      H23    C23       single      1.092    0.020
 MI6      H23A   C23       single      1.092    0.020
 MI6      H24    C24       single      1.092    0.020
 MI6      H24A   C24       single      1.092    0.020
 MI6      C31    C32       single      1.480    0.020
 MI6      H31    C31       single      1.099    0.020
 MI6      C32    C33       double      1.487    0.020
 MI6      C32    C39       single      1.390    0.020
 MI6      F34    C33       single      1.345    0.020
 MI6      C33    C35       single      1.487    0.020
 MI6      C35    CL36      single      1.795    0.020
 MI6      C37    C35       double      1.390    0.020
 MI6      C38    C37       single      1.390    0.020
 MI6      H37    C37       single      1.083    0.020
 MI6      C39    C38       double      1.390    0.020
 MI6      H38    C38       single      1.083    0.020
 MI6      H39    C39       single      1.083    0.020
 MI6      N25    C24       single      1.469    0.020
 MI6      N25    C26       single      1.469    0.020
 MI6      C30    N25       single      1.469    0.020
 MI6      O28    C29       single      1.426    0.020
 MI6      C27    O28       single      1.426    0.020
 MI6      C26    C27       single      1.524    0.020
 MI6      C29    C30       single      1.524    0.020
 MI6      H29A   C29       single      1.092    0.020
 MI6      H29B   C29       single      1.092    0.020
 MI6      H27A   C27       single      1.092    0.020
 MI6      H27B   C27       single      1.092    0.020
 MI6      H26A   C26       single      1.092    0.020
 MI6      H26B   C26       single      1.092    0.020
 MI6      H30A   C30       single      1.092    0.020
 MI6      H30B   C30       single      1.092    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
 MI6      CL36   C35    C33     120.000    3.000
 MI6      CL36   C35    C37     120.000    3.000
 MI6      C33    C35    C37     120.000    3.000
 MI6      C35    C33    F34     120.000    3.000
 MI6      C35    C33    C32     120.000    3.000
 MI6      F34    C33    C32     120.000    3.000
 MI6      C35    C37    H37     120.000    3.000
 MI6      C35    C37    C38     120.000    3.000
 MI6      H37    C37    C38     120.000    3.000
 MI6      C37    C38    H38     120.000    3.000
 MI6      C37    C38    C39     120.000    3.000
 MI6      H38    C38    C39     120.000    3.000
 MI6      C38    C39    H39     120.000    3.000
 MI6      C38    C39    C32     120.000    3.000
 MI6      H39    C39    C32     120.000    3.000
 MI6      C39    C32    C31     120.000    3.000
 MI6      C39    C32    C33     120.000    3.000
 MI6      C31    C32    C33     120.000    3.000
 MI6      C32    C31    H31     109.470    3.000
 MI6      C32    C31    C8      109.470    3.000
 MI6      C32    C31    C19     109.470    3.000
 MI6      H31    C31    C8      108.340    3.000
 MI6      H31    C31    C19     108.340    3.000
 MI6      C8     C31    C19     111.000    3.000
 MI6      C31    C8     C7      109.500    3.000
 MI6      C31    C8     C9      109.470    3.000
 MI6      C31    C8     C12     111.000    3.000
 MI6      C7     C8     C9      108.000    3.000
 MI6      C7     C8     C12     109.500    3.000
 MI6      C9     C8     C12     109.470    3.000
 MI6      C8     C7     C6      126.000    3.000
 MI6      C8     C7     C1      120.000    3.000
 MI6      C6     C7     C1      120.000    3.000
 MI6      C7     C6     H6      120.000    3.000
 MI6      C7     C6     C5      120.000    3.000
 MI6      H6     C6     C5      120.000    3.000
 MI6      C6     C5     H5      120.000    3.000
 MI6      C6     C5     C3      120.000    3.000
 MI6      H5     C5     C3      120.000    3.000
 MI6      C5     C3     CL4     120.000    3.000
 MI6      C5     C3     C2      120.000    3.000
 MI6      CL4    C3     C2      120.000    3.000
 MI6      C3     C2     H2      120.000    3.000
 MI6      C3     C2     C1      120.000    3.000
 MI6      H2     C2     C1      120.000    3.000
 MI6      C8     C9     O10     108.000    3.000
 MI6      C8     C9     N11     108.000    3.000
 MI6      O10    C9     N11     108.000    3.000
 MI6      C9     N11    HN11    126.000    3.000
 MI6      C9     N11    C1      108.000    3.000
 MI6      HN11   N11    C1      126.000    3.000
 MI6      N11    C1     C2      132.000    3.000
 MI6      N11    C1     C7      108.000    3.000
 MI6      C2     C1     C7      120.000    3.000
 MI6      C31    C19    H19     108.340    3.000
 MI6      C31    C19    N18     110.000    3.000
 MI6      C31    C19    C20     109.470    3.000
 MI6      H19    C19    N18     108.550    3.000
 MI6      H19    C19    C20     108.810    3.000
 MI6      N18    C19    C20     111.600    3.000
 MI6      C19    N18    HN18    118.500    3.000
 MI6      C19    N18    C12     120.000    3.000
 MI6      HN18   N18    C12     118.500    3.000
 MI6      N18    C12    H12     108.550    3.000
 MI6      N18    C12    C13     110.000    3.000
 MI6      N18    C12    C8      110.000    3.000
 MI6      H12    C12    C13     108.340    3.000
 MI6      H12    C12    C8      108.340    3.000
 MI6      C13    C12    C8      111.000    3.000
 MI6      C12    C13    H13     109.470    3.000
 MI6      C12    C13    H13A    109.470    3.000
 MI6      C12    C13    C14     111.000    3.000
 MI6      H13    C13    H13A    107.900    3.000
 MI6      H13    C13    C14     109.470    3.000
 MI6      H13A   C13    C14     109.470    3.000
 MI6      C13    C14    C17     111.000    3.000
 MI6      C13    C14    C16     111.000    3.000
 MI6      C13    C14    C15     111.000    3.000
 MI6      C17    C14    C16     111.000    3.000
 MI6      C17    C14    C15     111.000    3.000
 MI6      C16    C14    C15     111.000    3.000
 MI6      C14    C17    H17B    109.470    3.000
 MI6      C14    C17    H17A    109.470    3.000
 MI6      C14    C17    H17     109.470    3.000
 MI6      H17B   C17    H17A    109.470    3.000
 MI6      H17B   C17    H17     109.470    3.000
 MI6      H17A   C17    H17     109.470    3.000
 MI6      C14    C16    H16B    109.470    3.000
 MI6      C14    C16    H16A    109.470    3.000
 MI6      C14    C16    H16     109.470    3.000
 MI6      H16B   C16    H16A    109.470    3.000
 MI6      H16B   C16    H16     109.470    3.000
 MI6      H16A   C16    H16     109.470    3.000
 MI6      C14    C15    H15B    109.470    3.000
 MI6      C14    C15    H15A    109.470    3.000
 MI6      C14    C15    H15     109.470    3.000
 MI6      H15B   C15    H15A    109.470    3.000
 MI6      H15B   C15    H15     109.470    3.000
 MI6      H15A   C15    H15     109.470    3.000
 MI6      C19    C20    O21     120.500    3.000
 MI6      C19    C20    N22     116.500    3.000
 MI6      O21    C20    N22     123.000    3.000
 MI6      C20    N22    HN22    120.000    3.000
 MI6      C20    N22    C23     121.500    3.000
 MI6      HN22   N22    C23     118.500    3.000
 MI6      N22    C23    H23     109.470    3.000
 MI6      N22    C23    H23A    109.470    3.000
 MI6      N22    C23    C24     112.000    3.000
 MI6      H23    C23    H23A    107.900    3.000
 MI6      H23    C23    C24     109.470    3.000
 MI6      H23A   C23    C24     109.470    3.000
 MI6      C23    C24    H24     109.470    3.000
 MI6      C23    C24    H24A    109.470    3.000
 MI6      C23    C24    N25     109.470    3.000
 MI6      H24    C24    H24A    107.900    3.000
 MI6      H24    C24    N25     109.470    3.000
 MI6      H24A   C24    N25     109.470    3.000
 MI6      C24    N25    C30     109.470    3.000
 MI6      C24    N25    C26     109.470    3.000
 MI6      C30    N25    C26     109.470    3.000
 MI6      N25    C30    H30A    109.470    3.000
 MI6      N25    C30    H30B    109.470    3.000
 MI6      N25    C30    C29     109.470    3.000
 MI6      H30A   C30    H30B    107.900    3.000
 MI6      H30A   C30    C29     109.470    3.000
 MI6      H30B   C30    C29     109.470    3.000
 MI6      C30    C29    H29A    109.470    3.000
 MI6      C30    C29    H29B    109.470    3.000
 MI6      C30    C29    O28     109.470    3.000
 MI6      H29A   C29    H29B    107.900    3.000
 MI6      H29A   C29    O28     109.470    3.000
 MI6      H29B   C29    O28     109.470    3.000
 MI6      C29    O28    C27     111.800    3.000
 MI6      O28    C27    H27A    109.470    3.000
 MI6      O28    C27    H27B    109.470    3.000
 MI6      O28    C27    C26     109.470    3.000
 MI6      H27A   C27    H27B    107.900    3.000
 MI6      H27A   C27    C26     109.470    3.000
 MI6      H27B   C27    C26     109.470    3.000
 MI6      C27    C26    H26B    109.470    3.000
 MI6      C27    C26    H26A    109.470    3.000
 MI6      C27    C26    N25     109.470    3.000
 MI6      H26B   C26    H26A    107.900    3.000
 MI6      H26B   C26    N25     109.470    3.000
 MI6      H26A   C26    N25     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
 MI6      CONST_1  CL36   C35    C33    F34        0.000    0.000   0
 MI6      CONST_2  CL36   C35    C37    C38      180.000    0.000   0
 MI6      CONST_3  C35    C37    C38    C39        0.000    0.000   0
 MI6      CONST_4  C37    C38    C39    C32        0.000    0.000   0
 MI6      CONST_5  C38    C39    C32    C31      180.000    0.000   0
 MI6      CONST_6  C39    C32    C33    C35        0.000    0.000   0
 MI6      var_1    C39    C32    C31    C19     -142.047   20.000   1
 MI6      var_2    C32    C31    C8     C9      -120.000   20.000   1
 MI6      var_3    C31    C8     C12    N18      -30.000   20.000   1
 MI6      var_4    C31    C8     C7     C6        60.000   20.000   1
 MI6      CONST_7  C8     C7     C6     C5       180.000    0.000   0
 MI6      CONST_8  C7     C6     C5     C3         0.000    0.000   0
 MI6      CONST_9  C6     C5     C3     C2         0.000    0.000   0
 MI6      CONST_10 C5     C3     C2     C1         0.000    0.000   0
 MI6      CONST_11 C31    C8     C9     N11      120.000    0.000   0
 MI6      CONST_12 C8     C9     N11    C1         0.000    0.000   0
 MI6      CONST_13 C9     N11    C1     C2       180.000    0.000   0
 MI6      CONST_14 N11    C1     C2     C3       180.000    0.000   0
 MI6      CONST_15 N11    C1     C7     C8         0.000    0.000   0
 MI6      var_5    C32    C31    C19    C20       30.000   20.000   3
 MI6      var_6    C31    C19    N18    C12      -30.000   20.000   3
 MI6      var_7    C19    N18    C12    C13      150.000   20.000   3
 MI6      var_8    N18    C12    C13    C14       73.041   20.000   3
 MI6      var_9    C12    C13    C14    C15       67.035   20.000   1
 MI6      var_10   C13    C14    C17    H17       72.849   20.000   1
 MI6      var_11   C13    C14    C16    H16       59.990   20.000   1
 MI6      var_12   C13    C14    C15    H15       59.980   20.000   1
 MI6      var_13   C31    C19    C20    N22       54.504   20.000   3
 MI6      CONST_16 C19    C20    N22    C23      180.000    0.000   0
 MI6      var_14   C20    N22    C23    C24      179.958   20.000   3
 MI6      var_15   N22    C23    C24    N25      179.980   20.000   3
 MI6      var_16   C23    C24    N25    C30     -170.013   20.000   1
 MI6      var_17   C24    N25    C26    C27      180.000   20.000   1
 MI6      var_18   C24    N25    C30    C29      180.000   20.000   1
 MI6      var_19   N25    C30    C29    O28       60.000   20.000   3
 MI6      var_20   C30    C29    O28    C27      -60.000   20.000   1
 MI6      var_21   C29    O28    C27    C26       60.000   20.000   1
 MI6      var_22   O28    C27    C26    N25      -60.000   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
 MI6      chir_01  C8     C7     C9     C12       negativ
 MI6      chir_02  C12    C8     C13    N18       negativ
 MI6      chir_03  C14    C13    C15    C16       negativ
 MI6      chir_04  C19    N18    C20    C31       negativ
 MI6      chir_05  C31    C8     C19    C32       negativ
 MI6      chir_06  N25    C24    C26    C30       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
 MI6      plan-1    C1        0.020
 MI6      plan-1    C2        0.020
 MI6      plan-1    C7        0.020
 MI6      plan-1    N11       0.020
 MI6      plan-1    C8        0.020
 MI6      plan-1    C9        0.020
 MI6      plan-1    C3        0.020
 MI6      plan-1    H2        0.020
 MI6      plan-1    C5        0.020
 MI6      plan-1    C6        0.020
 MI6      plan-1    CL4       0.020
 MI6      plan-1    H5        0.020
 MI6      plan-1    H6        0.020
 MI6      plan-1    O10       0.020
 MI6      plan-1    HN11      0.020
 MI6      plan-2    N18       0.020
 MI6      plan-2    C12       0.020
 MI6      plan-2    C19       0.020
 MI6      plan-2    HN18      0.020
 MI6      plan-3    C20       0.020
 MI6      plan-3    C19       0.020
 MI6      plan-3    O21       0.020
 MI6      plan-3    N22       0.020
 MI6      plan-3    HN22      0.020
 MI6      plan-4    N22       0.020
 MI6      plan-4    C20       0.020
 MI6      plan-4    C23       0.020
 MI6      plan-4    HN22      0.020
 MI6      plan-5    C32       0.020
 MI6      plan-5    C31       0.020
 MI6      plan-5    C33       0.020
 MI6      plan-5    C39       0.020
 MI6      plan-5    C35       0.020
 MI6      plan-5    C37       0.020
 MI6      plan-5    C38       0.020
 MI6      plan-5    F34       0.020
 MI6      plan-5    CL36      0.020
 MI6      plan-5    H37       0.020
 MI6      plan-5    H38       0.020
 MI6      plan-5    H39       0.020
# ------------------------------------------------------