#
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
DMQ      DMQ '[4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA' non-polymer        78  40 .
#
data_comp_DMQ
#
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
 DMQ           O5     O    OH1       0.000      0.073   -0.024    0.149
 DMQ           HO5    H    H         0.000     -0.426    0.086    0.970
 DMQ           C5     C    CH1       0.000      1.024    1.036    0.024
 DMQ           H5     H    H         0.000      1.648    1.016    0.928
 DMQ           C6     C    CH1       0.000      1.931    0.793   -1.140
 DMQ           H6     H    H         0.000      1.960    1.752   -1.676
 DMQ           C61    C    CH2       0.000      3.365    0.494   -0.812
 DMQ           H611   H    H         0.000      3.484   -0.588   -0.730
 DMQ           H612   H    H         0.000      3.607    0.959    0.145
 DMQ           C62    C    CR6       0.000      4.285    1.021   -1.873
 DMQ           C63    C    CR16      0.000      4.284    2.380   -2.226
 DMQ           H63    H    H         0.000      3.610    3.061   -1.719
 DMQ           C64    C    CR16      0.000      5.127    2.867   -3.211
 DMQ           H64    H    H         0.000      5.085    3.914   -3.484
 DMQ           C65    C    CR16      0.000      6.016    2.037   -3.844
 DMQ           H65    H    H         0.000      6.683    2.421   -4.606
 DMQ           C66    C    CR16      0.000      6.045    0.705   -3.494
 DMQ           H66    H    H         0.000      6.730    0.038   -4.002
 DMQ           C67    C    CR16      0.000      5.214    0.199   -2.503
 DMQ           H67    H    H         0.000      5.289   -0.843   -2.219
 DMQ           N7     N    NT        0.000      1.302   -0.135   -2.074
 DMQ           C7     C    CH2       0.000      2.147   -0.342   -3.297
 DMQ           H7_1   H    H         0.000      3.139   -0.643   -2.955
 DMQ           H7_2   H    H         0.000      2.215    0.621   -3.807
 DMQ           C70    C    CR6       0.000      1.602   -1.383   -4.250
 DMQ           C71    C    CR16      0.000      1.094   -2.591   -3.739
 DMQ           H71    H    H         0.000      1.169   -2.809   -2.681
 DMQ           C72    C    CR6       0.000      0.493   -3.506   -4.606
 DMQ           C77    C    CR16      0.000      0.397   -3.205   -5.960
 DMQ           H77    H    H         0.000     -0.058   -3.911   -6.644
 DMQ           C78    C    CR16      0.000      0.887   -2.000   -6.430
 DMQ           H78    H    H         0.000      0.796   -1.774   -7.485
 DMQ           C79    C    CR16      0.000      1.487   -1.075   -5.599
 DMQ           H79    H    H         0.000      1.857   -0.134   -5.988
 DMQ           N79    N    NH2       0.000      0.019   -4.675   -4.134
 DMQ           HN72   H    H         0.000      0.095   -4.887   -3.152
 DMQ           HN71   H    H         0.000     -0.411   -5.333   -4.766
 DMQ           C1     C    CH1       0.000     -0.079    0.361   -2.456
 DMQ           H1     H    H         0.000     -0.784   -0.233   -1.857
 DMQ           O1     O    OH1       0.000     -0.302   -0.031   -3.820
 DMQ           HO1    H    H         0.000     -0.233   -0.993   -3.896
 DMQ           C4     C    CH1       0.000      0.349    2.389   -0.019
 DMQ           H4     H    H         0.000     -0.032    2.587    0.993
 DMQ           O4     O    OH1       0.000      1.262    3.455   -0.336
 DMQ           HO4    H    H         0.000      1.959    3.494    0.333
 DMQ           C3     C    CH1       0.000     -0.862    2.353   -0.949
 DMQ           H3     H    H         0.000     -1.606    1.684   -0.494
 DMQ           C31    C    CH2       0.000     -1.472    3.775   -0.975
 DMQ           H311   H    H         0.000     -2.539    3.680   -1.190
 DMQ           H312   H    H         0.000     -0.988    4.335   -1.778
 DMQ           C32    C    CR6       0.000     -1.285    4.501    0.329
 DMQ           C33    C    CR16      0.000     -0.347    5.536    0.459
 DMQ           H33    H    H         0.000      0.236    5.857   -0.396
 DMQ           C34    C    CR16      0.000     -0.174    6.147    1.698
 DMQ           H34    H    H         0.000      0.564    6.933    1.800
 DMQ           C35    C    CR16      0.000     -0.918    5.778    2.797
 DMQ           H35    H    H         0.000     -0.774    6.273    3.749
 DMQ           C36    C    CR16      0.000     -1.849    4.768    2.667
 DMQ           H36    H    H         0.000     -2.434    4.466    3.526
 DMQ           C37    C    CR16      0.000     -2.044    4.134    1.446
 DMQ           H37    H    H         0.000     -2.789    3.352    1.358
 DMQ           N2     N    NT        0.000     -0.507    1.782   -2.291
 DMQ           C2     C    CH2       0.000     -1.556    2.233   -3.222
 DMQ           H2_1   H    H         0.000     -2.485    2.145   -2.654
 DMQ           H2_2   H    H         0.000     -1.550    1.492   -4.024
 DMQ           C20    C    CR6       0.000     -1.456    3.630   -3.819
 DMQ           C21    C    CR16      0.000     -0.209    4.114   -4.209
 DMQ           H21    H    H         0.000      0.674    3.495   -4.110
 DMQ           C22    C    CR16      0.000     -0.110    5.395   -4.722
 DMQ           H22    H    H         0.000      0.860    5.775   -5.019
 DMQ           C23    C    CR16      0.000     -1.231    6.202   -4.865
 DMQ           H23    H    H         0.000     -1.135    7.199   -5.278
 DMQ           C28    C    CR6       0.000     -2.478    5.725   -4.474
 DMQ           C29    C    CR16      0.000     -2.589    4.437   -3.955
 DMQ           H29    H    H         0.000     -3.558    4.059   -3.655
 DMQ           N29    N    NH2       0.000     -3.578    6.497   -4.604
 DMQ           HN22   H    H         0.000     -4.478    6.142   -4.318
 DMQ           HN21   H    H         0.000     -3.497    7.427   -4.987
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
 DMQ      O5     n/a    C5     START
 DMQ      HO5    O5     .      .
 DMQ      C5     O5     C4     .
 DMQ      H5     C5     .      .
 DMQ      C6     C5     N7     .
 DMQ      H6     C6     .      .
 DMQ      C61    C6     C62    .
 DMQ      H611   C61    .      .
 DMQ      H612   C61    .      .
 DMQ      C62    C61    C63    .
 DMQ      C63    C62    C64    .
 DMQ      H63    C63    .      .
 DMQ      C64    C63    C65    .
 DMQ      H64    C64    .      .
 DMQ      C65    C64    C66    .
 DMQ      H65    C65    .      .
 DMQ      C66    C65    C67    .
 DMQ      H66    C66    .      .
 DMQ      C67    C66    H67    .
 DMQ      H67    C67    .      .
 DMQ      N7     C6     C1     .
 DMQ      C7     N7     C70    .
 DMQ      H7_1   C7     .      .
 DMQ      H7_2   C7     .      .
 DMQ      C70    C7     C71    .
 DMQ      C71    C70    C72    .
 DMQ      H71    C71    .      .
 DMQ      C72    C71    N79    .
 DMQ      C77    C72    C78    .
 DMQ      H77    C77    .      .
 DMQ      C78    C77    C79    .
 DMQ      H78    C78    .      .
 DMQ      C79    C78    H79    .
 DMQ      H79    C79    .      .
 DMQ      N79    C72    HN71   .
 DMQ      HN72   N79    .      .
 DMQ      HN71   N79    .      .
 DMQ      C1     N7     O1     .
 DMQ      H1     C1     .      .
 DMQ      O1     C1     HO1    .
 DMQ      HO1    O1     .      .
 DMQ      C4     C5     C3     .
 DMQ      H4     C4     .      .
 DMQ      O4     C4     HO4    .
 DMQ      HO4    O4     .      .
 DMQ      C3     C4     N2     .
 DMQ      H3     C3     .      .
 DMQ      C31    C3     C32    .
 DMQ      H311   C31    .      .
 DMQ      H312   C31    .      .
 DMQ      C32    C31    C33    .
 DMQ      C33    C32    C34    .
 DMQ      H33    C33    .      .
 DMQ      C34    C33    C35    .
 DMQ      H34    C34    .      .
 DMQ      C35    C34    C36    .
 DMQ      H35    C35    .      .
 DMQ      C36    C35    C37    .
 DMQ      H36    C36    .      .
 DMQ      C37    C36    H37    .
 DMQ      H37    C37    .      .
 DMQ      N2     C3     C2     .
 DMQ      C2     N2     C20    .
 DMQ      H2_1   C2     .      .
 DMQ      H2_2   C2     .      .
 DMQ      C20    C2     C21    .
 DMQ      C21    C20    C22    .
 DMQ      H21    C21    .      .
 DMQ      C22    C21    C23    .
 DMQ      H22    C22    .      .
 DMQ      C23    C22    C28    .
 DMQ      H23    C23    .      .
 DMQ      C28    C23    N29    .
 DMQ      C29    C28    H29    .
 DMQ      H29    C29    .      .
 DMQ      N29    C28    HN21   .
 DMQ      HN22   N29    .      .
 DMQ      HN21   N29    .      END
 DMQ      C1     N2     .    ADD
 DMQ      C20    C29    .    ADD
 DMQ      C32    C37    .    ADD
 DMQ      C62    C67    .    ADD
 DMQ      C70    C79    .    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
 DMQ      O1     C1        single      1.432    0.020
 DMQ      C1     N2        single      1.469    0.020
 DMQ      C1     N7        single      1.469    0.020
 DMQ      H1     C1        single      1.099    0.020
 DMQ      HO1    O1        single      0.967    0.020
 DMQ      C2     N2        single      1.469    0.020
 DMQ      N2     C3        single      1.469    0.020
 DMQ      C20    C2        single      1.511    0.020
 DMQ      H2_1   C2        single      1.092    0.020
 DMQ      H2_2   C2        single      1.092    0.020
 DMQ      C3     C4        single      1.524    0.020
 DMQ      C31    C3        single      1.524    0.020
 DMQ      H3     C3        single      1.099    0.020
 DMQ      O4     C4        single      1.432    0.020
 DMQ      C4     C5        single      1.524    0.020
 DMQ      H4     C4        single      1.099    0.020
 DMQ      HO4    O4        single      0.967    0.020
 DMQ      C5     O5        single      1.432    0.020
 DMQ      C6     C5        single      1.524    0.020
 DMQ      H5     C5        single      1.099    0.020
 DMQ      HO5    O5        single      0.967    0.020
 DMQ      N7     C6        single      1.469    0.020
 DMQ      C61    C6        single      1.524    0.020
 DMQ      H6     C6        single      1.099    0.020
 DMQ      C7     N7        single      1.469    0.020
 DMQ      C70    C7        single      1.511    0.020
 DMQ      H7_1   C7        single      1.092    0.020
 DMQ      H7_2   C7        single      1.092    0.020
 DMQ      C21    C20       double      1.390    0.020
 DMQ      C20    C29       single      1.390    0.020
 DMQ      C22    C21       single      1.390    0.020
 DMQ      H21    C21       single      1.083    0.020
 DMQ      C23    C22       double      1.390    0.020
 DMQ      H22    C22       single      1.083    0.020
 DMQ      C28    C23       single      1.390    0.020
 DMQ      H23    C23       single      1.083    0.020
 DMQ      N29    C28       single      1.355    0.020
 DMQ      C29    C28       double      1.390    0.020
 DMQ      HN21   N29       single      1.010    0.020
 DMQ      HN22   N29       single      1.010    0.020
 DMQ      H29    C29       single      1.083    0.020
 DMQ      C32    C31       single      1.511    0.020
 DMQ      H311   C31       single      1.092    0.020
 DMQ      H312   C31       single      1.092    0.020
 DMQ      C33    C32       double      1.390    0.020
 DMQ      C32    C37       single      1.390    0.020
 DMQ      C34    C33       single      1.390    0.020
 DMQ      H33    C33       single      1.083    0.020
 DMQ      C35    C34       double      1.390    0.020
 DMQ      H34    C34       single      1.083    0.020
 DMQ      C36    C35       single      1.390    0.020
 DMQ      H35    C35       single      1.083    0.020
 DMQ      C37    C36       double      1.390    0.020
 DMQ      H36    C36       single      1.083    0.020
 DMQ      H37    C37       single      1.083    0.020
 DMQ      C62    C61       single      1.511    0.020
 DMQ      H611   C61       single      1.092    0.020
 DMQ      H612   C61       single      1.092    0.020
 DMQ      C63    C62       double      1.390    0.020
 DMQ      C62    C67       single      1.390    0.020
 DMQ      C64    C63       single      1.390    0.020
 DMQ      H63    C63       single      1.083    0.020
 DMQ      C65    C64       double      1.390    0.020
 DMQ      H64    C64       single      1.083    0.020
 DMQ      C66    C65       single      1.390    0.020
 DMQ      H65    C65       single      1.083    0.020
 DMQ      C67    C66       double      1.390    0.020
 DMQ      H66    C66       single      1.083    0.020
 DMQ      H67    C67       single      1.083    0.020
 DMQ      C71    C70       double      1.390    0.020
 DMQ      C70    C79       single      1.390    0.020
 DMQ      C72    C71       single      1.390    0.020
 DMQ      H71    C71       single      1.083    0.020
 DMQ      N79    C72       single      1.355    0.020
 DMQ      C77    C72       double      1.390    0.020
 DMQ      HN71   N79       single      1.010    0.020
 DMQ      HN72   N79       single      1.010    0.020
 DMQ      C78    C77       single      1.390    0.020
 DMQ      H77    C77       single      1.083    0.020
 DMQ      C79    C78       double      1.390    0.020
 DMQ      H78    C78       single      1.083    0.020
 DMQ      H79    C79       single      1.083    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
 DMQ      HO5    O5     C5      109.470    3.000
 DMQ      O5     C5     H5      109.470    3.000
 DMQ      O5     C5     C6      109.470    3.000
 DMQ      O5     C5     C4      109.470    3.000
 DMQ      H5     C5     C6      108.340    3.000
 DMQ      H5     C5     C4      108.340    3.000
 DMQ      C6     C5     C4      111.000    3.000
 DMQ      C5     C6     H6      108.340    3.000
 DMQ      C5     C6     C61     111.000    3.000
 DMQ      C5     C6     N7      109.500    3.000
 DMQ      H6     C6     C61     108.340    3.000
 DMQ      H6     C6     N7      109.500    3.000
 DMQ      C61    C6     N7      109.500    3.000
 DMQ      C6     C61    H611    109.470    3.000
 DMQ      C6     C61    H612    109.470    3.000
 DMQ      C6     C61    C62     109.470    3.000
 DMQ      H611   C61    H612    107.900    3.000
 DMQ      H611   C61    C62     109.470    3.000
 DMQ      H612   C61    C62     109.470    3.000
 DMQ      C61    C62    C63     120.000    3.000
 DMQ      C61    C62    C67     120.000    3.000
 DMQ      C63    C62    C67     120.000    3.000
 DMQ      C62    C63    H63     120.000    3.000
 DMQ      C62    C63    C64     120.000    3.000
 DMQ      H63    C63    C64     120.000    3.000
 DMQ      C63    C64    H64     120.000    3.000
 DMQ      C63    C64    C65     120.000    3.000
 DMQ      H64    C64    C65     120.000    3.000
 DMQ      C64    C65    H65     120.000    3.000
 DMQ      C64    C65    C66     120.000    3.000
 DMQ      H65    C65    C66     120.000    3.000
 DMQ      C65    C66    H66     120.000    3.000
 DMQ      C65    C66    C67     120.000    3.000
 DMQ      H66    C66    C67     120.000    3.000
 DMQ      C66    C67    H67     120.000    3.000
 DMQ      C66    C67    C62     120.000    3.000
 DMQ      H67    C67    C62     120.000    3.000
 DMQ      C6     N7     C7      109.470    3.000
 DMQ      C6     N7     C1      109.500    3.000
 DMQ      C7     N7     C1      109.470    3.000
 DMQ      N7     C7     H7_1    109.470    3.000
 DMQ      N7     C7     H7_2    109.470    3.000
 DMQ      N7     C7     C70     109.500    3.000
 DMQ      H7_1   C7     H7_2    107.900    3.000
 DMQ      H7_1   C7     C70     109.470    3.000
 DMQ      H7_2   C7     C70     109.470    3.000
 DMQ      C7     C70    C71     120.000    3.000
 DMQ      C7     C70    C79     120.000    3.000
 DMQ      C71    C70    C79     120.000    3.000
 DMQ      C70    C71    H71     120.000    3.000
 DMQ      C70    C71    C72     120.000    3.000
 DMQ      H71    C71    C72     120.000    3.000
 DMQ      C71    C72    C77     120.000    3.000
 DMQ      C71    C72    N79     120.000    3.000
 DMQ      C77    C72    N79     120.000    3.000
 DMQ      C72    C77    H77     120.000    3.000
 DMQ      C72    C77    C78     120.000    3.000
 DMQ      H77    C77    C78     120.000    3.000
 DMQ      C77    C78    H78     120.000    3.000
 DMQ      C77    C78    C79     120.000    3.000
 DMQ      H78    C78    C79     120.000    3.000
 DMQ      C78    C79    H79     120.000    3.000
 DMQ      C78    C79    C70     120.000    3.000
 DMQ      H79    C79    C70     120.000    3.000
 DMQ      C72    N79    HN72    120.000    3.000
 DMQ      C72    N79    HN71    120.000    3.000
 DMQ      HN72   N79    HN71    120.000    3.000
 DMQ      N7     C1     H1      109.500    3.000
 DMQ      N7     C1     O1      109.500    3.000
 DMQ      N7     C1     N2      109.500    3.000
 DMQ      H1     C1     O1      109.470    3.000
 DMQ      H1     C1     N2      109.500    3.000
 DMQ      O1     C1     N2      109.500    3.000
 DMQ      C1     O1     HO1     109.470    3.000
 DMQ      C5     C4     H4      108.340    3.000
 DMQ      C5     C4     O4      109.470    3.000
 DMQ      C5     C4     C3      111.000    3.000
 DMQ      H4     C4     O4      109.470    3.000
 DMQ      H4     C4     C3      108.340    3.000
 DMQ      O4     C4     C3      109.470    3.000
 DMQ      C4     O4     HO4     109.470    3.000
 DMQ      C4     C3     H3      108.340    3.000
 DMQ      C4     C3     C31     111.000    3.000
 DMQ      C4     C3     N2      109.500    3.000
 DMQ      H3     C3     C31     108.340    3.000
 DMQ      H3     C3     N2      109.500    3.000
 DMQ      C31    C3     N2      109.500    3.000
 DMQ      C3     C31    H311    109.470    3.000
 DMQ      C3     C31    H312    109.470    3.000
 DMQ      C3     C31    C32     109.470    3.000
 DMQ      H311   C31    H312    107.900    3.000
 DMQ      H311   C31    C32     109.470    3.000
 DMQ      H312   C31    C32     109.470    3.000
 DMQ      C31    C32    C33     120.000    3.000
 DMQ      C31    C32    C37     120.000    3.000
 DMQ      C33    C32    C37     120.000    3.000
 DMQ      C32    C33    H33     120.000    3.000
 DMQ      C32    C33    C34     120.000    3.000
 DMQ      H33    C33    C34     120.000    3.000
 DMQ      C33    C34    H34     120.000    3.000
 DMQ      C33    C34    C35     120.000    3.000
 DMQ      H34    C34    C35     120.000    3.000
 DMQ      C34    C35    H35     120.000    3.000
 DMQ      C34    C35    C36     120.000    3.000
 DMQ      H35    C35    C36     120.000    3.000
 DMQ      C35    C36    H36     120.000    3.000
 DMQ      C35    C36    C37     120.000    3.000
 DMQ      H36    C36    C37     120.000    3.000
 DMQ      C36    C37    H37     120.000    3.000
 DMQ      C36    C37    C32     120.000    3.000
 DMQ      H37    C37    C32     120.000    3.000
 DMQ      C3     N2     C2      109.470    3.000
 DMQ      C3     N2     C1      109.500    3.000
 DMQ      C2     N2     C1      109.470    3.000
 DMQ      N2     C2     H2_1    109.470    3.000
 DMQ      N2     C2     H2_2    109.470    3.000
 DMQ      N2     C2     C20     109.500    3.000
 DMQ      H2_1   C2     H2_2    107.900    3.000
 DMQ      H2_1   C2     C20     109.470    3.000
 DMQ      H2_2   C2     C20     109.470    3.000
 DMQ      C2     C20    C21     120.000    3.000
 DMQ      C2     C20    C29     120.000    3.000
 DMQ      C21    C20    C29     120.000    3.000
 DMQ      C20    C21    H21     120.000    3.000
 DMQ      C20    C21    C22     120.000    3.000
 DMQ      H21    C21    C22     120.000    3.000
 DMQ      C21    C22    H22     120.000    3.000
 DMQ      C21    C22    C23     120.000    3.000
 DMQ      H22    C22    C23     120.000    3.000
 DMQ      C22    C23    H23     120.000    3.000
 DMQ      C22    C23    C28     120.000    3.000
 DMQ      H23    C23    C28     120.000    3.000
 DMQ      C23    C28    C29     120.000    3.000
 DMQ      C23    C28    N29     120.000    3.000
 DMQ      C29    C28    N29     120.000    3.000
 DMQ      C28    C29    H29     120.000    3.000
 DMQ      C28    C29    C20     120.000    3.000
 DMQ      H29    C29    C20     120.000    3.000
 DMQ      C28    N29    HN22    120.000    3.000
 DMQ      C28    N29    HN21    120.000    3.000
 DMQ      HN22   N29    HN21    120.000    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
 DMQ      var_1    HO5    O5     C5     C4       -60.586   20.000   1
 DMQ      var_2    O5     C5     C6     N7        28.817   20.000   3
 DMQ      var_3    C5     C6     C61    C62     -163.770   20.000   3
 DMQ      var_4    C6     C61    C62    C63       70.974   20.000   2
 DMQ      CONST_1  C61    C62    C67    C66      180.000    0.000   0
 DMQ      CONST_2  C61    C62    C63    C64      180.000    0.000   0
 DMQ      CONST_3  C62    C63    C64    C65        0.000    0.000   0
 DMQ      CONST_4  C63    C64    C65    C66        0.000    0.000   0
 DMQ      CONST_5  C64    C65    C66    C67        0.000    0.000   0
 DMQ      CONST_6  C65    C66    C67    C62        0.000    0.000   0
 DMQ      var_5    C5     C6     N7     C1        44.610   20.000   1
 DMQ      var_6    C6     N7     C7     C70      160.971   20.000   1
 DMQ      var_7    N7     C7     C70    C71      -66.473   20.000   2
 DMQ      CONST_7  C7     C70    C79    C78      180.000    0.000   0
 DMQ      CONST_8  C7     C70    C71    C72      180.000    0.000   0
 DMQ      CONST_9  C70    C71    C72    N79      180.000    0.000   0
 DMQ      CONST_10 C71    C72    C77    C78        0.000    0.000   0
 DMQ      CONST_11 C72    C77    C78    C79        0.000    0.000   0
 DMQ      CONST_12 C77    C78    C79    C70        0.000    0.000   0
 DMQ      CONST_13 C71    C72    N79    HN71    -179.774    0.000   0
 DMQ      var_8    C6     N7     C1     O1       162.605   20.000   1
 DMQ      var_9    N7     C1     N2     C3       -99.407   20.000   1
 DMQ      var_10   N7     C1     O1     HO1       58.742   20.000   1
 DMQ      var_11   O5     C5     C4     C3       -49.864   20.000   3
 DMQ      var_12   C5     C4     O4     HO4      -60.005   20.000   1
 DMQ      var_13   C5     C4     C3     N2       -61.978   20.000   3
 DMQ      var_14   C4     C3     C31    C32      -56.186   20.000   3
 DMQ      var_15   C3     C31    C32    C33       95.903   20.000   2
 DMQ      CONST_14 C31    C32    C37    C36      180.000    0.000   0
 DMQ      CONST_15 C31    C32    C33    C34      180.000    0.000   0
 DMQ      CONST_16 C32    C33    C34    C35        0.000    0.000   0
 DMQ      CONST_17 C33    C34    C35    C36        0.000    0.000   0
 DMQ      CONST_18 C34    C35    C36    C37        0.000    0.000   0
 DMQ      CONST_19 C35    C36    C37    C32        0.000    0.000   0
 DMQ      var_16   C4     C3     N2     C2      -160.246   20.000   1
 DMQ      var_17   C3     N2     C2     C20      100.430   20.000   1
 DMQ      var_18   N2     C2     C20    C21       76.345   20.000   2
 DMQ      CONST_20 C2     C20    C29    C28      180.000    0.000   0
 DMQ      CONST_21 C2     C20    C21    C22      180.000    0.000   0
 DMQ      CONST_22 C20    C21    C22    C23        0.000    0.000   0
 DMQ      CONST_23 C21    C22    C23    C28        0.000    0.000   0
 DMQ      CONST_24 C22    C23    C28    N29      180.000    0.000   0
 DMQ      CONST_25 C23    C28    C29    C20        0.000    0.000   0
 DMQ      CONST_26 C23    C28    N29    HN21       0.000    0.000   0
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
 DMQ      chir_01  C1     O1     N2     N7        positiv
 DMQ      chir_02  N2     C1     C2     C3        negativ
 DMQ      chir_03  C3     N2     C4     C31       negativ
 DMQ      chir_04  C4     C3     O4     C5        positiv
 DMQ      chir_05  C5     C4     O5     C6        negativ
 DMQ      chir_06  C6     C5     N7     C61       positiv
 DMQ      chir_07  N7     C1     C6     C7        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
 DMQ      plan-1    C20       0.020
 DMQ      plan-1    C2        0.020
 DMQ      plan-1    C21       0.020
 DMQ      plan-1    C29       0.020
 DMQ      plan-1    C22       0.020
 DMQ      plan-1    C23       0.020
 DMQ      plan-1    C28       0.020
 DMQ      plan-1    H21       0.020
 DMQ      plan-1    H22       0.020
 DMQ      plan-1    H23       0.020
 DMQ      plan-1    N29       0.020
 DMQ      plan-1    H29       0.020
 DMQ      plan-1    HN22      0.020
 DMQ      plan-1    HN21      0.020
 DMQ      plan-2    N29       0.020
 DMQ      plan-2    C28       0.020
 DMQ      plan-2    HN21      0.020
 DMQ      plan-2    HN22      0.020
 DMQ      plan-3    C32       0.020
 DMQ      plan-3    C31       0.020
 DMQ      plan-3    C33       0.020
 DMQ      plan-3    C37       0.020
 DMQ      plan-3    C34       0.020
 DMQ      plan-3    C35       0.020
 DMQ      plan-3    C36       0.020
 DMQ      plan-3    H33       0.020
 DMQ      plan-3    H34       0.020
 DMQ      plan-3    H35       0.020
 DMQ      plan-3    H36       0.020
 DMQ      plan-3    H37       0.020
 DMQ      plan-4    C62       0.020
 DMQ      plan-4    C61       0.020
 DMQ      plan-4    C63       0.020
 DMQ      plan-4    C67       0.020
 DMQ      plan-4    C64       0.020
 DMQ      plan-4    C65       0.020
 DMQ      plan-4    C66       0.020
 DMQ      plan-4    H63       0.020
 DMQ      plan-4    H64       0.020
 DMQ      plan-4    H65       0.020
 DMQ      plan-4    H66       0.020
 DMQ      plan-4    H67       0.020
 DMQ      plan-5    C70       0.020
 DMQ      plan-5    C7        0.020
 DMQ      plan-5    C71       0.020
 DMQ      plan-5    C79       0.020
 DMQ      plan-5    C72       0.020
 DMQ      plan-5    C77       0.020
 DMQ      plan-5    C78       0.020
 DMQ      plan-5    H71       0.020
 DMQ      plan-5    N79       0.020
 DMQ      plan-5    H77       0.020
 DMQ      plan-5    H78       0.020
 DMQ      plan-5    H79       0.020
 DMQ      plan-5    HN72      0.020
 DMQ      plan-5    HN71      0.020
 DMQ      plan-6    N79       0.020
 DMQ      plan-6    C72       0.020
 DMQ      plan-6    HN71      0.020
 DMQ      plan-6    HN72      0.020
