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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
DMQ DMQ '[4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA' non-polymer 76 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
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 O1 O O 0.000 0.000 0.000 0.000
DMQ C1 C C 0.000 -1.120 0.486 0.213
DMQ N7 N NT 0.000 -2.076 0.589 -0.807
DMQ C7 C CH2 0.000 -1.891 -0.220 -2.007
DMQ H71A H H 0.000 -0.819 -0.354 -2.165
DMQ H72 H H 0.000 -2.317 0.322 -2.853
DMQ C70 C CR6 0.000 -2.552 -1.563 -1.887
DMQ C79 C CR16 0.000 -3.871 -1.718 -2.297
DMQ H79 H H 0.000 -4.418 -0.876 -2.702
DMQ C78 C CR16 0.000 -4.486 -2.965 -2.184
DMQ H78 H H 0.000 -5.513 -3.093 -2.502
DMQ C77 C CR16 0.000 -3.778 -4.048 -1.661
DMQ H77 H H 0.000 -4.256 -5.016 -1.573
DMQ C72 C CR6 0.000 -2.455 -3.882 -1.251
DMQ N79 N NH2 0.000 -1.740 -4.977 -0.721
DMQ HN72 H H 0.000 -0.867 -5.290 -1.147
DMQ HN71 H H 0.000 -2.080 -5.479 0.099
DMQ C71 C CR16 0.000 -1.840 -2.635 -1.364
DMQ H71 H H 0.000 -0.813 -2.503 -1.045
DMQ C6 C CH1 0.000 -3.024 1.713 -0.933
DMQ H6 H H 0.000 -3.462 1.616 -1.937
DMQ C61 C CH2 0.000 -2.289 3.062 -0.936
DMQ H611 H H 0.000 -1.561 3.062 -0.122
DMQ H612 H H 0.000 -3.021 3.856 -0.768
DMQ C62 C CR6 0.000 -1.585 3.297 -2.240
DMQ C67 C CR16 0.000 -2.251 3.943 -3.275
DMQ H67 H H 0.000 -3.273 4.275 -3.140
DMQ C66 C CR16 0.000 -1.597 4.161 -4.488
DMQ H66 H H 0.000 -2.111 4.663 -5.298
DMQ C65 C CR16 0.000 -0.279 3.732 -4.656
DMQ H65 H H 0.000 0.230 3.901 -5.597
DMQ C64 C CR16 0.000 0.382 3.086 -3.612
DMQ H64 H H 0.000 1.404 2.753 -3.742
DMQ C63 C CR16 0.000 -0.273 2.867 -2.400
DMQ H63 H H 0.000 0.238 2.364 -1.588
DMQ C5 C CH1 0.000 -4.205 1.627 0.037
DMQ H5 H H 0.000 -4.657 0.629 -0.060
DMQ O5 O OH1 0.000 -5.185 2.601 -0.344
DMQ HO5 H H 0.000 -4.962 2.960 -1.214
DMQ C4 C CH1 0.000 -3.837 1.843 1.501
DMQ H4 H H 0.000 -3.417 2.852 1.614
DMQ O4 O OH1 0.000 -5.031 1.750 2.288
DMQ HO4 H H 0.000 -5.780 2.094 1.782
DMQ C3 C CH1 0.000 -2.835 0.827 2.052
DMQ H3 H H 0.000 -2.729 1.070 3.118
DMQ C31 C CH2 0.000 -3.322 -0.629 2.012
DMQ H311 H H 0.000 -3.117 -1.037 1.020
DMQ H312 H H 0.000 -4.399 -0.640 2.192
DMQ C32 C CR6 0.000 -2.631 -1.464 3.051
DMQ C37 C CR16 0.000 -3.185 -1.577 4.322
DMQ H37 H H 0.000 -4.109 -1.066 4.560
DMQ C36 C CR16 0.000 -2.543 -2.352 5.287
DMQ H36 H H 0.000 -2.969 -2.444 6.279
DMQ C35 C CR16 0.000 -1.353 -3.009 4.976
DMQ H35 H H 0.000 -0.855 -3.612 5.725
DMQ C34 C CR16 0.000 -0.804 -2.891 3.699
DMQ H34 H H 0.000 0.121 -3.401 3.457
DMQ C33 C CR16 0.000 -1.445 -2.115 2.733
DMQ H33 H H 0.000 -1.022 -2.022 1.740
DMQ N2 N NT 0.000 -1.480 0.957 1.483
DMQ C2 C CH2 0.000 -0.416 1.229 2.442
DMQ H21A H H 0.000 0.408 0.542 2.241
DMQ H22A H H 0.000 -0.806 1.044 3.445
DMQ C20 C CR6 0.000 0.077 2.645 2.348
DMQ C29 C CR16 0.000 1.123 2.954 1.489
DMQ H29 H H 0.000 1.582 2.178 0.889
DMQ C28 C CR6 0.000 1.579 4.269 1.402
DMQ N29 N NH2 0.000 2.641 4.591 0.530
DMQ HN22 H H 0.000 2.535 5.314 -0.182
DMQ HN21 H H 0.000 3.538 4.109 0.593
DMQ C23 C CR16 0.000 0.985 5.266 2.175
DMQ H23 H H 0.000 1.339 6.288 2.106
DMQ C22 C CR16 0.000 -0.065 4.947 3.036
DMQ H22 H H 0.000 -0.526 5.721 3.637
DMQ C21 C CR16 0.000 -0.521 3.632 3.123
DMQ H21 H H 0.000 -1.336 3.381 3.791
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 O1 n/a C1 START
DMQ C1 O1 N7 .
DMQ N7 C1 C6 .
DMQ C7 N7 C70 .
DMQ H71A C7 . .
DMQ H72 C7 . .
DMQ C70 C7 C79 .
DMQ C79 C70 C78 .
DMQ H79 C79 . .
DMQ C78 C79 C77 .
DMQ H78 C78 . .
DMQ C77 C78 C72 .
DMQ H77 C77 . .
DMQ C72 C77 C71 .
DMQ N79 C72 HN71 .
DMQ HN72 N79 . .
DMQ HN71 N79 . .
DMQ C71 C72 H71 .
DMQ H71 C71 . .
DMQ C6 N7 C5 .
DMQ H6 C6 . .
DMQ C61 C6 C62 .
DMQ H611 C61 . .
DMQ H612 C61 . .
DMQ C62 C61 C67 .
DMQ C67 C62 C66 .
DMQ H67 C67 . .
DMQ C66 C67 C65 .
DMQ H66 C66 . .
DMQ C65 C66 C64 .
DMQ H65 C65 . .
DMQ C64 C65 C63 .
DMQ H64 C64 . .
DMQ C63 C64 H63 .
DMQ H63 C63 . .
DMQ C5 C6 C4 .
DMQ H5 C5 . .
DMQ O5 C5 HO5 .
DMQ HO5 O5 . .
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 C37 .
DMQ C37 C32 C36 .
DMQ H37 C37 . .
DMQ C36 C37 C35 .
DMQ H36 C36 . .
DMQ C35 C36 C34 .
DMQ H35 C35 . .
DMQ C34 C35 C33 .
DMQ H34 C34 . .
DMQ C33 C34 H33 .
DMQ H33 C33 . .
DMQ N2 C3 C2 .
DMQ C2 N2 C20 .
DMQ H21A C2 . .
DMQ H22A C2 . .
DMQ C20 C2 C29 .
DMQ C29 C20 C28 .
DMQ H29 C29 . .
DMQ C28 C29 C23 .
DMQ N29 C28 HN21 .
DMQ HN22 N29 . .
DMQ HN21 N29 . .
DMQ C23 C28 C22 .
DMQ H23 C23 . .
DMQ C22 C23 C21 .
DMQ H22 C22 . .
DMQ C21 C22 H21 .
DMQ H21 C21 . END
DMQ C1 N2 . ADD
DMQ C20 C21 . ADD
DMQ C32 C33 . ADD
DMQ C62 C63 . ADD
DMQ C70 C71 . 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 C1 O1 double 1.220 0.020
DMQ C1 N2 single 1.416 0.020
DMQ N7 C1 single 1.416 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 H21A C2 single 1.092 0.020
DMQ H22A 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 O5 C5 single 1.432 0.020
DMQ C5 C6 single 1.524 0.020
DMQ H5 C5 single 1.099 0.020
DMQ HO5 O5 single 0.967 0.020
DMQ C6 N7 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 H71A C7 single 1.092 0.020
DMQ H72 C7 single 1.092 0.020
DMQ C20 C21 double 1.390 0.020
DMQ C29 C20 single 1.390 0.020
DMQ C21 C22 single 1.390 0.020
DMQ H21 C21 single 1.083 0.020
DMQ C22 C23 double 1.390 0.020
DMQ H22 C22 single 1.083 0.020
DMQ C23 C28 single 1.390 0.020
DMQ H23 C23 single 1.083 0.020
DMQ N29 C28 single 1.355 0.020
DMQ C28 C29 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 C32 C33 double 1.390 0.020
DMQ C37 C32 single 1.390 0.020
DMQ C33 C34 single 1.390 0.020
DMQ H33 C33 single 1.083 0.020
DMQ C34 C35 double 1.390 0.020
DMQ H34 C34 single 1.083 0.020
DMQ C35 C36 single 1.390 0.020
DMQ H35 C35 single 1.083 0.020
DMQ C36 C37 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 C62 C63 double 1.390 0.020
DMQ C67 C62 single 1.390 0.020
DMQ C63 C64 single 1.390 0.020
DMQ H63 C63 single 1.083 0.020
DMQ C64 C65 double 1.390 0.020
DMQ H64 C64 single 1.083 0.020
DMQ C65 C66 single 1.390 0.020
DMQ H65 C65 single 1.083 0.020
DMQ C66 C67 double 1.390 0.020
DMQ H66 C66 single 1.083 0.020
DMQ H67 C67 single 1.083 0.020
DMQ C70 C71 double 1.390 0.020
DMQ C79 C70 single 1.390 0.020
DMQ C71 C72 single 1.390 0.020
DMQ H71 C71 single 1.083 0.020
DMQ N79 C72 single 1.355 0.020
DMQ C72 C77 double 1.390 0.020
DMQ HN71 N79 single 1.010 0.020
DMQ HN72 N79 single 1.010 0.020
DMQ C77 C78 single 1.390 0.020
DMQ H77 C77 single 1.083 0.020
DMQ C78 C79 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 O1 C1 N7 120.000 3.000
DMQ O1 C1 N2 120.000 3.000
DMQ N7 C1 N2 120.000 3.000
DMQ C1 N7 C7 109.470 3.000
DMQ C1 N7 C6 109.470 3.000
DMQ C7 N7 C6 109.470 3.000
DMQ N7 C7 H71A 109.470 3.000
DMQ N7 C7 H72 109.470 3.000
DMQ N7 C7 C70 109.500 3.000
DMQ H71A C7 H72 107.900 3.000
DMQ H71A C7 C70 109.470 3.000
DMQ H72 C7 C70 109.470 3.000
DMQ C7 C70 C79 120.000 3.000
DMQ C7 C70 C71 120.000 3.000
DMQ C79 C70 C71 120.000 3.000
DMQ C70 C79 H79 120.000 3.000
DMQ C70 C79 C78 120.000 3.000
DMQ H79 C79 C78 120.000 3.000
DMQ C79 C78 H78 120.000 3.000
DMQ C79 C78 C77 120.000 3.000
DMQ H78 C78 C77 120.000 3.000
DMQ C78 C77 H77 120.000 3.000
DMQ C78 C77 C72 120.000 3.000
DMQ H77 C77 C72 120.000 3.000
DMQ C77 C72 N79 120.000 3.000
DMQ C77 C72 C71 120.000 3.000
DMQ N79 C72 C71 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 C72 C71 H71 120.000 3.000
DMQ C72 C71 C70 120.000 3.000
DMQ H71 C71 C70 120.000 3.000
DMQ N7 C6 H6 109.500 3.000
DMQ N7 C6 C61 109.500 3.000
DMQ N7 C6 C5 109.500 3.000
DMQ H6 C6 C61 108.340 3.000
DMQ H6 C6 C5 108.340 3.000
DMQ C61 C6 C5 111.000 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 C67 120.000 3.000
DMQ C61 C62 C63 120.000 3.000
DMQ C67 C62 C63 120.000 3.000
DMQ C62 C67 H67 120.000 3.000
DMQ C62 C67 C66 120.000 3.000
DMQ H67 C67 C66 120.000 3.000
DMQ C67 C66 H66 120.000 3.000
DMQ C67 C66 C65 120.000 3.000
DMQ H66 C66 C65 120.000 3.000
DMQ C66 C65 H65 120.000 3.000
DMQ C66 C65 C64 120.000 3.000
DMQ H65 C65 C64 120.000 3.000
DMQ C65 C64 H64 120.000 3.000
DMQ C65 C64 C63 120.000 3.000
DMQ H64 C64 C63 120.000 3.000
DMQ C64 C63 H63 120.000 3.000
DMQ C64 C63 C62 120.000 3.000
DMQ H63 C63 C62 120.000 3.000
DMQ C6 C5 H5 108.340 3.000
DMQ C6 C5 O5 109.470 3.000
DMQ C6 C5 C4 111.000 3.000
DMQ H5 C5 O5 109.470 3.000
DMQ H5 C5 C4 108.340 3.000
DMQ O5 C5 C4 109.470 3.000
DMQ C5 O5 HO5 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 C37 120.000 3.000
DMQ C31 C32 C33 120.000 3.000
DMQ C37 C32 C33 120.000 3.000
DMQ C32 C37 H37 120.000 3.000
DMQ C32 C37 C36 120.000 3.000
DMQ H37 C37 C36 120.000 3.000
DMQ C37 C36 H36 120.000 3.000
DMQ C37 C36 C35 120.000 3.000
DMQ H36 C36 C35 120.000 3.000
DMQ C36 C35 H35 120.000 3.000
DMQ C36 C35 C34 120.000 3.000
DMQ H35 C35 C34 120.000 3.000
DMQ C35 C34 H34 120.000 3.000
DMQ C35 C34 C33 120.000 3.000
DMQ H34 C34 C33 120.000 3.000
DMQ C34 C33 H33 120.000 3.000
DMQ C34 C33 C32 120.000 3.000
DMQ H33 C33 C32 120.000 3.000
DMQ C3 N2 C2 109.470 3.000
DMQ C3 N2 C1 109.470 3.000
DMQ C2 N2 C1 109.470 3.000
DMQ N2 C2 H21A 109.470 3.000
DMQ N2 C2 H22A 109.470 3.000
DMQ N2 C2 C20 109.500 3.000
DMQ H21A C2 H22A 107.900 3.000
DMQ H21A C2 C20 109.470 3.000
DMQ H22A C2 C20 109.470 3.000
DMQ C2 C20 C29 120.000 3.000
DMQ C2 C20 C21 120.000 3.000
DMQ C29 C20 C21 120.000 3.000
DMQ C20 C29 H29 120.000 3.000
DMQ C20 C29 C28 120.000 3.000
DMQ H29 C29 C28 120.000 3.000
DMQ C29 C28 N29 120.000 3.000
DMQ C29 C28 C23 120.000 3.000
DMQ N29 C28 C23 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
DMQ C28 C23 H23 120.000 3.000
DMQ C28 C23 C22 120.000 3.000
DMQ H23 C23 C22 120.000 3.000
DMQ C23 C22 H22 120.000 3.000
DMQ C23 C22 C21 120.000 3.000
DMQ H22 C22 C21 120.000 3.000
DMQ C22 C21 H21 120.000 3.000
DMQ C22 C21 C20 120.000 3.000
DMQ H21 C21 C20 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 O1 C1 N2 C3 -143.721 20.000 1
DMQ var_2 O1 C1 N7 C6 -144.159 20.000 1
DMQ var_3 C1 N7 C7 C70 90.008 20.000 1
DMQ var_4 N7 C7 C70 C79 89.928 20.000 2
DMQ CONST_1 C7 C70 C71 C72 180.000 0.000 0
DMQ CONST_2 C7 C70 C79 C78 180.000 0.000 0
DMQ CONST_3 C70 C79 C78 C77 0.000 0.000 0
DMQ CONST_4 C79 C78 C77 C72 0.000 0.000 0
DMQ CONST_5 C78 C77 C72 C71 0.000 0.000 0
DMQ CONST_6 C77 C72 N79 HN71 -57.818 0.000 0
DMQ CONST_7 C77 C72 C71 C70 0.000 0.000 0
DMQ var_5 C1 N7 C6 C5 -77.817 20.000 1
DMQ var_6 N7 C6 C61 C62 73.971 20.000 3
DMQ var_7 C6 C61 C62 C67 90.026 20.000 2
DMQ CONST_8 C61 C62 C63 C64 180.000 0.000 0
DMQ CONST_9 C61 C62 C67 C66 180.000 0.000 0
DMQ CONST_10 C62 C67 C66 C65 0.000 0.000 0
DMQ CONST_11 C67 C66 C65 C64 0.000 0.000 0
DMQ CONST_12 C66 C65 C64 C63 0.000 0.000 0
DMQ CONST_13 C65 C64 C63 C62 0.000 0.000 0
DMQ var_8 N7 C6 C5 C4 69.367 20.000 3
DMQ var_9 C6 C5 O5 HO5 11.235 20.000 1
DMQ var_10 C6 C5 C4 C3 -60.450 20.000 3
DMQ var_11 C5 C4 O4 HO4 -33.536 20.000 1
DMQ var_12 C5 C4 C3 N2 68.791 20.000 3
DMQ var_13 C4 C3 C31 C32 -155.172 20.000 3
DMQ var_14 C3 C31 C32 C37 90.034 20.000 2
DMQ CONST_14 C31 C32 C33 C34 180.000 0.000 0
DMQ CONST_15 C31 C32 C37 C36 180.000 0.000 0
DMQ CONST_16 C32 C37 C36 C35 0.000 0.000 0
DMQ CONST_17 C37 C36 C35 C34 0.000 0.000 0
DMQ CONST_18 C36 C35 C34 C33 0.000 0.000 0
DMQ CONST_19 C35 C34 C33 C32 0.000 0.000 0
DMQ var_15 C4 C3 N2 C2 120.331 20.000 1
DMQ var_16 C3 N2 C2 C20 -107.162 20.000 1
DMQ var_17 N2 C2 C20 C29 -89.917 20.000 2
DMQ CONST_20 C2 C20 C21 C22 180.000 0.000 0
DMQ CONST_21 C2 C20 C29 C28 180.000 0.000 0
DMQ CONST_22 C20 C29 C28 C23 0.000 0.000 0
DMQ CONST_23 C29 C28 N29 HN21 -55.556 0.000 0
DMQ CONST_24 C29 C28 C23 C22 0.000 0.000 0
DMQ CONST_25 C28 C23 C22 C21 0.000 0.000 0
DMQ CONST_26 C23 C22 C21 C20 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 N2 C1 C2 C3 positiv
DMQ chir_02 C3 N2 C4 C31 negativ
DMQ chir_03 C4 C3 O4 C5 positiv
DMQ chir_04 C5 C4 O5 C6 negativ
DMQ chir_05 C6 C5 N7 C61 positiv
DMQ chir_06 N7 C1 C6 C7 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
DMQ plan-1 C1 0.020
DMQ plan-1 O1 0.020
DMQ plan-1 N2 0.020
DMQ plan-1 N7 0.020
DMQ plan-2 C20 0.020
DMQ plan-2 C2 0.020
DMQ plan-2 C21 0.020
DMQ plan-2 C29 0.020
DMQ plan-2 C22 0.020
DMQ plan-2 C23 0.020
DMQ plan-2 C28 0.020
DMQ plan-2 H21 0.020
DMQ plan-2 H22 0.020
DMQ plan-2 H23 0.020
DMQ plan-2 N29 0.020
DMQ plan-2 H29 0.020
DMQ plan-2 HN22 0.020
DMQ plan-2 HN21 0.020
DMQ plan-3 N29 0.020
DMQ plan-3 C28 0.020
DMQ plan-3 HN21 0.020
DMQ plan-3 HN22 0.020
DMQ plan-4 C32 0.020
DMQ plan-4 C31 0.020
DMQ plan-4 C33 0.020
DMQ plan-4 C37 0.020
DMQ plan-4 C34 0.020
DMQ plan-4 C35 0.020
DMQ plan-4 C36 0.020
DMQ plan-4 H33 0.020
DMQ plan-4 H34 0.020
DMQ plan-4 H35 0.020
DMQ plan-4 H36 0.020
DMQ plan-4 H37 0.020
DMQ plan-5 C62 0.020
DMQ plan-5 C61 0.020
DMQ plan-5 C63 0.020
DMQ plan-5 C67 0.020
DMQ plan-5 C64 0.020
DMQ plan-5 C65 0.020
DMQ plan-5 C66 0.020
DMQ plan-5 H63 0.020
DMQ plan-5 H64 0.020
DMQ plan-5 H65 0.020
DMQ plan-5 H66 0.020
DMQ plan-5 H67 0.020
DMQ plan-6 C70 0.020
DMQ plan-6 C7 0.020
DMQ plan-6 C71 0.020
DMQ plan-6 C79 0.020
DMQ plan-6 C72 0.020
DMQ plan-6 C77 0.020
DMQ plan-6 C78 0.020
DMQ plan-6 H71 0.020
DMQ plan-6 N79 0.020
DMQ plan-6 H77 0.020
DMQ plan-6 H78 0.020
DMQ plan-6 H79 0.020
DMQ plan-6 HN72 0.020
DMQ plan-6 HN71 0.020
DMQ plan-7 N79 0.020
DMQ plan-7 C72 0.020
DMQ plan-7 HN71 0.020
DMQ plan-7 HN72 0.020
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