File: CMM.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
CMM      CMM '"2-[2-(1-CARBAMIMIDOYL-PIPERIDIN-3-Y' non-polymer        75  41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CMM
#
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
 CMM           O38    O    O         0.000      0.000    0.000    0.000
 CMM           C30    C    C         0.000     -0.282    1.075   -0.483
 CMM           C31    C    CH2       0.000     -0.415    2.288    0.400
 CMM           H311   H    H         0.000     -1.425    2.692    0.314
 CMM           H312   H    H         0.000      0.307    3.045    0.088
 CMM           C32    C    CH1       0.000     -0.145    1.891    1.853
 CMM           H32    H    H         0.000      0.873    1.484    1.939
 CMM           C37    C    CH2       0.000     -0.280    3.123    2.752
 CMM           H371   H    H         0.000     -1.298    3.512    2.683
 CMM           H372   H    H         0.000      0.424    3.890    2.425
 CMM           C36    C    CH2       0.000      0.022    2.734    4.201
 CMM           H361   H    H         0.000     -0.051    3.618    4.839
 CMM           H362   H    H         0.000      1.032    2.323    4.265
 CMM           C35    C    CH2       0.000     -0.990    1.683    4.666
 CMM           H351   H    H         0.000     -1.990    2.119    4.692
 CMM           H352   H    H         0.000     -0.722    1.328    5.663
 CMM           N34    N    N         0.000     -0.969    0.558    3.722
 CMM           C39    C    C         0.000     -0.774   -0.728    4.170
 CMM           N40    N    NH2       0.000     -0.489   -0.959    5.495
 CMM           H402   H    H         0.000     -0.419   -0.187    6.155
 CMM           H401   H    H         0.000     -0.343   -1.906    5.839
 CMM           N41    N    N         0.000     -0.861   -1.728    3.338
 CMM           H41    H    H         0.000     -0.728   -2.632    3.637
 CMM           C33    C    CH2       0.000     -1.158    0.829    2.291
 CMM           H332   H    H         0.000     -2.172    1.197    2.115
 CMM           H331   H    H         0.000     -1.000   -0.086    1.717
 CMM           N29    N    NH1       0.000     -0.479    1.185   -1.812
 CMM           H29    H    H         0.000     -0.715    2.080   -2.216
 CMM           C24    C    CH1       0.000     -0.350    0.006   -2.672
 CMM           H24    H    H         0.000     -0.625   -0.893   -2.103
 CMM           C25    C    C         0.000      1.075   -0.116   -3.147
 CMM           O28    O    O        -0.500      1.559   -1.244   -3.390
 CMM           O26    O    O2       -0.500      1.774    0.910   -3.297
 CMM           C27    C    CH3       0.000      3.198    0.867   -3.766
 CMM           H273   H    H         0.000      3.793    0.296   -3.092
 CMM           H272   H    H         0.000      3.257    0.421   -4.732
 CMM           H271   H    H         0.000      3.600    1.852   -3.823
 CMM           C23    C    CH2       0.000     -1.279    0.152   -3.879
 CMM           H231   H    H         0.000     -1.182   -0.727   -4.520
 CMM           H232   H    H         0.000     -1.004    1.045   -4.443
 CMM           C20    C    CR6       0.000     -2.704    0.274   -3.404
 CMM           C19    C    CR16      0.000     -3.238    1.519   -3.135
 CMM           H19    H    H         0.000     -2.633    2.407   -3.265
 CMM           C18    C    CR16      0.000     -4.545    1.631   -2.699
 CMM           H18    H    H         0.000     -4.964    2.607   -2.489
 CMM           C21    C    CR16      0.000     -3.479   -0.860   -3.243
 CMM           H21    H    H         0.000     -3.063   -1.836   -3.461
 CMM           C22    C    CR16      0.000     -4.783   -0.749   -2.802
 CMM           H22    H    H         0.000     -5.387   -1.637   -2.669
 CMM           C17    C    CR6       0.000     -5.318    0.496   -2.532
 CMM           C16    C    CH2       0.000     -6.742    0.619   -2.057
 CMM           H161   H    H         0.000     -6.837    1.497   -1.415
 CMM           H162   H    H         0.000     -7.015   -0.275   -1.493
 CMM           C15    C    CH2       0.000     -7.671    0.765   -3.263
 CMM           H151   H    H         0.000     -7.574   -0.113   -3.905
 CMM           H152   H    H         0.000     -7.396    1.659   -3.827
 CMM           C5     C    CR6       0.000     -9.097    0.887   -2.788
 CMM           C4     C    CR56      0.000     -9.876   -0.253   -2.626
 CMM           N9     N    NR15      0.000     -9.627   -1.598   -2.809
 CMM           H9     H    H         0.000     -8.722   -1.992   -3.138
 CMM           C8     C    CR15      0.000    -10.712   -2.330   -2.503
 CMM           H8     H    H         0.000    -10.773   -3.410   -2.559
 CMM           C6     C    CR16      0.000     -9.630    2.130   -2.518
 CMM           H6     H    H         0.000     -9.019    3.015   -2.648
 CMM           C1     C    CR16      0.000    -10.939    2.257   -2.083
 CMM           H1     H    H         0.000    -11.346    3.239   -1.877
 CMM           C2     C    CR16      0.000    -11.726    1.138   -1.910
 CMM           H2     H    H         0.000    -12.748    1.239   -1.568
 CMM           C3     C    CR56      0.000    -11.199   -0.122   -2.178
 CMM           C7     C    CR5       0.000    -11.739   -1.493   -2.107
 CMM           C10    C    C         0.000    -13.084   -1.888   -1.692
 CMM           O14    O    O         0.000    -13.892   -1.043   -1.365
 CMM           C11    C    C         0.000    -13.464   -3.330   -1.670
 CMM           O13    O    OC       -0.500    -12.632   -4.202   -2.006
 CMM           O12    O    OC       -0.500    -14.615   -3.669   -1.315
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
 CMM      O38    n/a    C30    START
 CMM      C30    O38    N29    .
 CMM      C31    C30    C32    .
 CMM      H311   C31    .      .
 CMM      H312   C31    .      .
 CMM      C32    C31    C37    .
 CMM      H32    C32    .      .
 CMM      C37    C32    C36    .
 CMM      H371   C37    .      .
 CMM      H372   C37    .      .
 CMM      C36    C37    C35    .
 CMM      H361   C36    .      .
 CMM      H362   C36    .      .
 CMM      C35    C36    N34    .
 CMM      H351   C35    .      .
 CMM      H352   C35    .      .
 CMM      N34    C35    C33    .
 CMM      C39    N34    N41    .
 CMM      N40    C39    H401   .
 CMM      H402   N40    .      .
 CMM      H401   N40    .      .
 CMM      N41    C39    H41    .
 CMM      H41    N41    .      .
 CMM      C33    N34    H331   .
 CMM      H332   C33    .      .
 CMM      H331   C33    .      .
 CMM      N29    C30    C24    .
 CMM      H29    N29    .      .
 CMM      C24    N29    C23    .
 CMM      H24    C24    .      .
 CMM      C25    C24    O26    .
 CMM      O28    C25    .      .
 CMM      O26    C25    C27    .
 CMM      C27    O26    H271   .
 CMM      H273   C27    .      .
 CMM      H272   C27    .      .
 CMM      H271   C27    .      .
 CMM      C23    C24    C20    .
 CMM      H231   C23    .      .
 CMM      H232   C23    .      .
 CMM      C20    C23    C21    .
 CMM      C19    C20    C18    .
 CMM      H19    C19    .      .
 CMM      C18    C19    H18    .
 CMM      H18    C18    .      .
 CMM      C21    C20    C22    .
 CMM      H21    C21    .      .
 CMM      C22    C21    C17    .
 CMM      H22    C22    .      .
 CMM      C17    C22    C16    .
 CMM      C16    C17    C15    .
 CMM      H161   C16    .      .
 CMM      H162   C16    .      .
 CMM      C15    C16    C5     .
 CMM      H151   C15    .      .
 CMM      H152   C15    .      .
 CMM      C5     C15    C6     .
 CMM      C4     C5     N9     .
 CMM      N9     C4     C8     .
 CMM      H9     N9     .      .
 CMM      C8     N9     H8     .
 CMM      H8     C8     .      .
 CMM      C6     C5     C1     .
 CMM      H6     C6     .      .
 CMM      C1     C6     C2     .
 CMM      H1     C1     .      .
 CMM      C2     C1     C3     .
 CMM      H2     C2     .      .
 CMM      C3     C2     C7     .
 CMM      C7     C3     C10    .
 CMM      C10    C7     C11    .
 CMM      O14    C10    .      .
 CMM      C11    C10    O12    .
 CMM      O13    C11    .      .
 CMM      O12    C11    .      END
 CMM      C7     C8     .    ADD
 CMM      C3     C4     .    ADD
 CMM      C17    C18    .    ADD
 CMM      C32    C33    .    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
 CMM      O13    C11       deloc       1.250    0.020
 CMM      O12    C11       deloc       1.250    0.020
 CMM      C11    C10       single      1.460    0.020
 CMM      O14    C10       double      1.220    0.020
 CMM      C10    C7        single      1.490    0.020
 CMM      C7     C8        double      1.387    0.020
 CMM      C7     C3        single      1.490    0.020
 CMM      C8     N9        single      1.350    0.020
 CMM      H8     C8        single      1.083    0.020
 CMM      C3     C4        single      1.490    0.020
 CMM      C3     C2        double      1.390    0.020
 CMM      N9     C4        single      1.340    0.020
 CMM      C4     C5        double      1.490    0.020
 CMM      H9     N9        single      1.040    0.020
 CMM      C2     C1        single      1.390    0.020
 CMM      H2     C2        single      1.083    0.020
 CMM      C1     C6        double      1.390    0.020
 CMM      H1     C1        single      1.083    0.020
 CMM      C6     C5        single      1.390    0.020
 CMM      H6     C6        single      1.083    0.020
 CMM      C5     C15       single      1.511    0.020
 CMM      C15    C16       single      1.524    0.020
 CMM      H151   C15       single      1.092    0.020
 CMM      H152   C15       single      1.092    0.020
 CMM      C16    C17       single      1.511    0.020
 CMM      H161   C16       single      1.092    0.020
 CMM      H162   C16       single      1.092    0.020
 CMM      C17    C18       single      1.390    0.020
 CMM      C17    C22       double      1.390    0.020
 CMM      C18    C19       double      1.390    0.020
 CMM      H18    C18       single      1.083    0.020
 CMM      C19    C20       single      1.390    0.020
 CMM      H19    C19       single      1.083    0.020
 CMM      C22    C21       single      1.390    0.020
 CMM      H22    C22       single      1.083    0.020
 CMM      C21    C20       double      1.390    0.020
 CMM      H21    C21       single      1.083    0.020
 CMM      C20    C23       single      1.511    0.020
 CMM      C23    C24       single      1.524    0.020
 CMM      H231   C23       single      1.092    0.020
 CMM      H232   C23       single      1.092    0.020
 CMM      C25    C24       single      1.500    0.020
 CMM      C24    N29       single      1.450    0.020
 CMM      H24    C24       single      1.099    0.020
 CMM      O26    C25       deloc       1.454    0.020
 CMM      O28    C25       deloc       1.220    0.020
 CMM      C27    O26       single      1.426    0.020
 CMM      H271   C27       single      1.059    0.020
 CMM      H272   C27       single      1.059    0.020
 CMM      H273   C27       single      1.059    0.020
 CMM      N29    C30       single      1.330    0.020
 CMM      H29    N29       single      1.010    0.020
 CMM      C30    O38       double      1.220    0.020
 CMM      C31    C30       single      1.510    0.020
 CMM      C32    C31       single      1.524    0.020
 CMM      H311   C31       single      1.092    0.020
 CMM      H312   C31       single      1.092    0.020
 CMM      C32    C33       single      1.524    0.020
 CMM      C37    C32       single      1.524    0.020
 CMM      H32    C32       single      1.099    0.020
 CMM      C33    N34       single      1.455    0.020
 CMM      H331   C33       single      1.092    0.020
 CMM      H332   C33       single      1.092    0.020
 CMM      C36    C37       single      1.524    0.020
 CMM      H371   C37       single      1.092    0.020
 CMM      H372   C37       single      1.092    0.020
 CMM      C35    C36       single      1.524    0.020
 CMM      H361   C36       single      1.092    0.020
 CMM      H362   C36       single      1.092    0.020
 CMM      N34    C35       single      1.455    0.020
 CMM      H351   C35       single      1.092    0.020
 CMM      H352   C35       single      1.092    0.020
 CMM      C39    N34       single      1.330    0.020
 CMM      N41    C39       double      1.260    0.020
 CMM      N40    C39       single      1.332    0.020
 CMM      H41    N41       single      0.954    0.020
 CMM      H401   N40       single      1.010    0.020
 CMM      H402   N40       single      1.010    0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 CMM      O38    C30    C31     120.500    3.000
 CMM      O38    C30    N29     123.000    3.000
 CMM      C31    C30    N29     116.500    3.000
 CMM      C30    C31    H311    109.470    3.000
 CMM      C30    C31    H312    109.470    3.000
 CMM      C30    C31    C32     109.470    3.000
 CMM      H311   C31    H312    107.900    3.000
 CMM      H311   C31    C32     109.470    3.000
 CMM      H312   C31    C32     109.470    3.000
 CMM      C31    C32    H32     108.340    3.000
 CMM      C31    C32    C37     109.470    3.000
 CMM      C31    C32    C33     109.470    3.000
 CMM      H32    C32    C37     108.340    3.000
 CMM      H32    C32    C33     108.340    3.000
 CMM      C37    C32    C33     109.470    3.000
 CMM      C32    C37    H371    109.470    3.000
 CMM      C32    C37    H372    109.470    3.000
 CMM      C32    C37    C36     111.000    3.000
 CMM      H371   C37    H372    107.900    3.000
 CMM      H371   C37    C36     109.470    3.000
 CMM      H372   C37    C36     109.470    3.000
 CMM      C37    C36    H361    109.470    3.000
 CMM      C37    C36    H362    109.470    3.000
 CMM      C37    C36    C35     111.000    3.000
 CMM      H361   C36    H362    107.900    3.000
 CMM      H361   C36    C35     109.470    3.000
 CMM      H362   C36    C35     109.470    3.000
 CMM      C36    C35    H351    109.470    3.000
 CMM      C36    C35    H352    109.470    3.000
 CMM      C36    C35    N34     105.000    3.000
 CMM      H351   C35    H352    107.900    3.000
 CMM      H351   C35    N34     109.470    3.000
 CMM      H352   C35    N34     109.470    3.000
 CMM      C35    N34    C39     127.000    3.000
 CMM      C35    N34    C33     120.000    3.000
 CMM      C39    N34    C33     127.000    3.000
 CMM      N34    C39    N40     120.000    3.000
 CMM      N34    C39    N41     120.000    3.000
 CMM      N40    C39    N41     120.000    3.000
 CMM      C39    N40    H402    120.000    3.000
 CMM      C39    N40    H401    120.000    3.000
 CMM      H402   N40    H401    120.000    3.000
 CMM      C39    N41    H41     120.000    3.000
 CMM      N34    C33    H332    109.470    3.000
 CMM      N34    C33    H331    109.470    3.000
 CMM      N34    C33    C32     105.000    3.000
 CMM      H332   C33    H331    107.900    3.000
 CMM      H332   C33    C32     109.470    3.000
 CMM      H331   C33    C32     109.470    3.000
 CMM      C30    N29    H29     120.000    3.000
 CMM      C30    N29    C24     121.500    3.000
 CMM      H29    N29    C24     118.500    3.000
 CMM      N29    C24    H24     108.550    3.000
 CMM      N29    C24    C25     111.600    3.000
 CMM      N29    C24    C23     110.000    3.000
 CMM      H24    C24    C25     108.810    3.000
 CMM      H24    C24    C23     108.340    3.000
 CMM      C25    C24    C23     109.470    3.000
 CMM      C24    C25    O28     120.500    3.000
 CMM      C24    C25    O26     120.000    3.000
 CMM      O28    C25    O26     119.000    3.000
 CMM      C25    O26    C27     120.000    3.000
 CMM      O26    C27    H273    109.470    3.000
 CMM      O26    C27    H272    109.470    3.000
 CMM      O26    C27    H271    109.470    3.000
 CMM      H273   C27    H272    109.470    3.000
 CMM      H273   C27    H271    109.470    3.000
 CMM      H272   C27    H271    109.470    3.000
 CMM      C24    C23    H231    109.470    3.000
 CMM      C24    C23    H232    109.470    3.000
 CMM      C24    C23    C20     109.470    3.000
 CMM      H231   C23    H232    107.900    3.000
 CMM      H231   C23    C20     109.470    3.000
 CMM      H232   C23    C20     109.470    3.000
 CMM      C23    C20    C19     120.000    3.000
 CMM      C23    C20    C21     120.000    3.000
 CMM      C19    C20    C21     120.000    3.000
 CMM      C20    C19    H19     120.000    3.000
 CMM      C20    C19    C18     120.000    3.000
 CMM      H19    C19    C18     120.000    3.000
 CMM      C19    C18    H18     120.000    3.000
 CMM      C19    C18    C17     120.000    3.000
 CMM      H18    C18    C17     120.000    3.000
 CMM      C20    C21    H21     120.000    3.000
 CMM      C20    C21    C22     120.000    3.000
 CMM      H21    C21    C22     120.000    3.000
 CMM      C21    C22    H22     120.000    3.000
 CMM      C21    C22    C17     120.000    3.000
 CMM      H22    C22    C17     120.000    3.000
 CMM      C22    C17    C16     120.000    3.000
 CMM      C22    C17    C18     120.000    3.000
 CMM      C16    C17    C18     120.000    3.000
 CMM      C17    C16    H161    109.470    3.000
 CMM      C17    C16    H162    109.470    3.000
 CMM      C17    C16    C15     109.470    3.000
 CMM      H161   C16    H162    107.900    3.000
 CMM      H161   C16    C15     109.470    3.000
 CMM      H162   C16    C15     109.470    3.000
 CMM      C16    C15    H151    109.470    3.000
 CMM      C16    C15    H152    109.470    3.000
 CMM      C16    C15    C5      109.470    3.000
 CMM      H151   C15    H152    107.900    3.000
 CMM      H151   C15    C5      109.470    3.000
 CMM      H152   C15    C5      109.470    3.000
 CMM      C15    C5     C4      120.000    3.000
 CMM      C15    C5     C6      120.000    3.000
 CMM      C4     C5     C6      120.000    3.000
 CMM      C5     C4     N9      132.000    3.000
 CMM      C5     C4     C3      120.000    3.000
 CMM      N9     C4     C3      108.000    3.000
 CMM      C4     N9     H9      126.000    3.000
 CMM      C4     N9     C8      108.000    3.000
 CMM      H9     N9     C8      126.000    3.000
 CMM      N9     C8     H8      126.000    3.000
 CMM      N9     C8     C7      108.000    3.000
 CMM      H8     C8     C7      126.000    3.000
 CMM      C5     C6     H6      120.000    3.000
 CMM      C5     C6     C1      120.000    3.000
 CMM      H6     C6     C1      120.000    3.000
 CMM      C6     C1     H1      120.000    3.000
 CMM      C6     C1     C2      120.000    3.000
 CMM      H1     C1     C2      120.000    3.000
 CMM      C1     C2     H2      120.000    3.000
 CMM      C1     C2     C3      120.000    3.000
 CMM      H2     C2     C3      120.000    3.000
 CMM      C2     C3     C7      126.000    3.000
 CMM      C2     C3     C4      120.000    3.000
 CMM      C7     C3     C4      108.000    3.000
 CMM      C3     C7     C10     108.000    3.000
 CMM      C3     C7     C8      108.000    3.000
 CMM      C10    C7     C8      126.000    3.000
 CMM      C7     C10    O14     120.500    3.000
 CMM      C7     C10    C11     120.000    3.000
 CMM      O14    C10    C11     120.500    3.000
 CMM      C10    C11    O13     120.000    3.000
 CMM      C10    C11    O12     120.000    3.000
 CMM      O13    C11    O12     123.000    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 CMM      var_1    O38    C30    C31    C32       -0.031   20.000   3
 CMM      var_2    C30    C31    C32    C37     -179.933   20.000   3
 CMM      var_3    C31    C32    C33    N34      180.000   20.000   3
 CMM      var_4    C31    C32    C37    C36      180.000   20.000   3
 CMM      var_5    C32    C37    C36    C35      -60.000   20.000   3
 CMM      var_6    C37    C36    C35    N34       60.000   20.000   3
 CMM      var_7    C36    C35    N34    C33      -60.000   20.000   1
 CMM      CONST_1  C35    N34    C39    N41      180.000    0.000   0
 CMM      CONST_2  N34    C39    N40    H401     180.000    0.000   0
 CMM      CONST_3  N34    C39    N41    H41      180.000    0.000   0
 CMM      var_8    C35    N34    C33    C32       60.000   20.000   1
 CMM      CONST_4  O38    C30    N29    C24        0.000    0.000   0
 CMM      var_9    C30    N29    C24    C23      150.042   20.000   3
 CMM      var_10   N29    C24    C25    O26      -30.006   20.000   3
 CMM      var_11   C24    C25    O26    C27     -179.986   20.000   1
 CMM      var_12   C25    O26    C27    H271    -179.969   20.000   1
 CMM      var_13   N29    C24    C23    C20      -60.017   20.000   3
 CMM      var_14   C24    C23    C20    C21      -90.252   20.000   2
 CMM      CONST_5  C23    C20    C19    C18      180.000    0.000   0
 CMM      CONST_6  C20    C19    C18    C17        0.000    0.000   0
 CMM      CONST_7  C23    C20    C21    C22      180.000    0.000   0
 CMM      CONST_8  C20    C21    C22    C17        0.000    0.000   0
 CMM      CONST_9  C21    C22    C17    C16      180.000    0.000   0
 CMM      CONST_10 C22    C17    C18    C19        0.000    0.000   0
 CMM      var_15   C22    C17    C16    C15      -90.017   20.000   2
 CMM      var_16   C17    C16    C15    C5       179.989   20.000   3
 CMM      var_17   C16    C15    C5     C6        89.970   20.000   2
 CMM      CONST_11 C15    C5     C4     N9         0.000    0.000   0
 CMM      CONST_12 C5     C4     N9     C8       180.000    0.000   0
 CMM      CONST_13 C4     N9     C8     C7         0.000    0.000   0
 CMM      CONST_14 C15    C5     C6     C1       180.000    0.000   0
 CMM      CONST_15 C5     C6     C1     C2         0.000    0.000   0
 CMM      CONST_16 C6     C1     C2     C3         0.000    0.000   0
 CMM      CONST_17 C1     C2     C3     C7       180.000    0.000   0
 CMM      CONST_18 C2     C3     C4     C5         0.000    0.000   0
 CMM      CONST_19 C2     C3     C7     C10        0.000    0.000   0
 CMM      CONST_20 C3     C7     C8     N9         0.000    0.000   0
 CMM      var_18   C3     C7     C10    C11     -179.603   20.000   1
 CMM      var_19   C7     C10    C11    O12      179.976   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
 CMM      chir_01  C24    C23    C25    N29       negativ
 CMM      chir_02  C32    C31    C33    C37       positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 CMM      plan-1    C11       0.020
 CMM      plan-1    O13       0.020
 CMM      plan-1    O12       0.020
 CMM      plan-1    C10       0.020
 CMM      plan-2    C10       0.020
 CMM      plan-2    C11       0.020
 CMM      plan-2    O14       0.020
 CMM      plan-2    C7        0.020
 CMM      plan-3    C7        0.020
 CMM      plan-3    C10       0.020
 CMM      plan-3    C8        0.020
 CMM      plan-3    C3        0.020
 CMM      plan-3    N9        0.020
 CMM      plan-3    H8        0.020
 CMM      plan-3    C4        0.020
 CMM      plan-3    C2        0.020
 CMM      plan-3    C1        0.020
 CMM      plan-3    C6        0.020
 CMM      plan-3    C5        0.020
 CMM      plan-3    H9        0.020
 CMM      plan-3    H2        0.020
 CMM      plan-3    H1        0.020
 CMM      plan-3    H6        0.020
 CMM      plan-3    C15       0.020
 CMM      plan-4    C17       0.020
 CMM      plan-4    C16       0.020
 CMM      plan-4    C18       0.020
 CMM      plan-4    C22       0.020
 CMM      plan-4    C19       0.020
 CMM      plan-4    C21       0.020
 CMM      plan-4    C20       0.020
 CMM      plan-4    H18       0.020
 CMM      plan-4    H19       0.020
 CMM      plan-4    H22       0.020
 CMM      plan-4    H21       0.020
 CMM      plan-4    C23       0.020
 CMM      plan-5    C25       0.020
 CMM      plan-5    C24       0.020
 CMM      plan-5    O26       0.020
 CMM      plan-5    O28       0.020
 CMM      plan-6    N29       0.020
 CMM      plan-6    C24       0.020
 CMM      plan-6    C30       0.020
 CMM      plan-6    H29       0.020
 CMM      plan-7    C30       0.020
 CMM      plan-7    N29       0.020
 CMM      plan-7    O38       0.020
 CMM      plan-7    C31       0.020
 CMM      plan-7    H29       0.020
 CMM      plan-8    N34       0.020
 CMM      plan-8    C33       0.020
 CMM      plan-8    C35       0.020
 CMM      plan-8    C39       0.020
 CMM      plan-9    C39       0.020
 CMM      plan-9    N34       0.020
 CMM      plan-9    N41       0.020
 CMM      plan-9    N40       0.020
 CMM      plan-9    H41       0.020
 CMM      plan-9    H402      0.020
 CMM      plan-9    H401      0.020
 CMM      plan-10   N40       0.020
 CMM      plan-10   C39       0.020
 CMM      plan-10   H401      0.020
 CMM      plan-10   H402      0.020
# ------------------------------------------------------