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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
MHZ MHZ '5'-DEOXY-5'-[(3-HYDRAZINOPROPYL)METH' non-polymer 49 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MHZ
#
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
MHZ "O3'" O OH1 0.000 0.000 0.000 0.000
MHZ "HO3'" H H 0.000 0.583 0.542 -0.549
MHZ "C3'" C CH1 0.000 -1.243 0.679 0.186
MHZ "H3'" H H 0.000 -1.084 1.638 0.699
MHZ "C4'" C CH1 0.000 -2.232 -0.198 0.979
MHZ "H4'" H H 0.000 -1.769 -1.167 1.210
MHZ "C5'" C CH2 0.000 -2.631 0.508 2.275
MHZ "H5'1" H H 0.000 -3.100 1.466 2.037
MHZ "H5'2" H H 0.000 -1.741 0.682 2.884
MHZ ND N NT 0.000 -3.579 -0.331 3.019
MHZ CE C CH3 0.000 -2.841 -1.530 3.437
MHZ HE3 H H 0.000 -1.965 -1.241 3.958
MHZ HE2 H H 0.000 -3.452 -2.118 4.071
MHZ HE1 H H 0.000 -2.572 -2.094 2.582
MHZ CG C CH2 0.000 -3.921 0.401 4.246
MHZ HG1 H H 0.000 -4.373 1.359 3.982
MHZ HG2 H H 0.000 -3.014 0.577 4.828
MHZ CC C CH2 0.000 -4.908 -0.420 5.074
MHZ HCC1 H H 0.000 -4.454 -1.378 5.336
MHZ HCC2 H H 0.000 -5.814 -0.597 4.489
MHZ CB C CH2 0.000 -5.265 0.343 6.350
MHZ HB1 H H 0.000 -5.717 1.301 6.086
MHZ HB2 H H 0.000 -4.358 0.519 6.933
MHZ NA N NH1 0.000 -6.215 -0.447 7.145
MHZ HNA1 H H 0.000 -6.590 -1.354 6.908
MHZ N N NH2 0.000 -6.510 0.330 8.338
MHZ HN2 H H 0.000 -6.080 1.242 8.490
MHZ HN1 H H 0.000 -7.154 -0.022 9.046
MHZ "C2'" C CH1 0.000 -1.950 0.904 -1.176
MHZ "H2'" H H 0.000 -2.475 1.869 -1.190
MHZ "O2'" O OH1 0.000 -1.015 0.816 -2.253
MHZ "HO2'" H H 0.000 -0.399 1.560 -2.206
MHZ "C1'" C CH1 0.000 -2.956 -0.273 -1.219
MHZ "H1'" H H 0.000 -2.457 -1.195 -1.549
MHZ "O4'" O O2 0.000 -3.390 -0.395 0.151
MHZ N9 N NR5 0.000 -4.087 0.041 -2.093
MHZ C8 C CR15 0.000 -5.214 0.720 -1.739
MHZ H8 H H 0.000 -5.417 1.117 -0.752
MHZ N7 N NRD5 0.000 -6.012 0.822 -2.762
MHZ C5 C CR56 0.000 -5.448 0.218 -3.834
MHZ C4 C CR56 0.000 -4.204 -0.285 -3.420
MHZ C6 C CR6 0.000 -5.833 0.017 -5.171
MHZ N6 N NH2 0.000 -7.044 0.494 -5.639
MHZ HN62 H H 0.000 -7.674 0.997 -5.021
MHZ HN61 H H 0.000 -7.318 0.347 -6.606
MHZ N1 N NRD6 0.000 -5.006 -0.642 -5.977
MHZ C2 C CR16 0.000 -3.847 -1.101 -5.539
MHZ H2 H H 0.000 -3.203 -1.631 -6.229
MHZ N3 N NRD6 0.000 -3.447 -0.937 -4.296
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
MHZ "O3'" n/a "C3'" START
MHZ "HO3'" "O3'" . .
MHZ "C3'" "O3'" "C2'" .
MHZ "H3'" "C3'" . .
MHZ "C4'" "C3'" "C5'" .
MHZ "H4'" "C4'" . .
MHZ "C5'" "C4'" ND .
MHZ "H5'1" "C5'" . .
MHZ "H5'2" "C5'" . .
MHZ ND "C5'" CG .
MHZ CE ND HE1 .
MHZ HE3 CE . .
MHZ HE2 CE . .
MHZ HE1 CE . .
MHZ CG ND CC .
MHZ HG1 CG . .
MHZ HG2 CG . .
MHZ CC CG CB .
MHZ HCC1 CC . .
MHZ HCC2 CC . .
MHZ CB CC NA .
MHZ HB1 CB . .
MHZ HB2 CB . .
MHZ NA CB N .
MHZ HNA1 NA . .
MHZ N NA HN1 .
MHZ HN2 N . .
MHZ HN1 N . .
MHZ "C2'" "C3'" "C1'" .
MHZ "H2'" "C2'" . .
MHZ "O2'" "C2'" "HO2'" .
MHZ "HO2'" "O2'" . .
MHZ "C1'" "C2'" N9 .
MHZ "H1'" "C1'" . .
MHZ "O4'" "C1'" . .
MHZ N9 "C1'" C8 .
MHZ C8 N9 N7 .
MHZ H8 C8 . .
MHZ N7 C8 C5 .
MHZ C5 N7 C6 .
MHZ C4 C5 . .
MHZ C6 C5 N1 .
MHZ N6 C6 HN61 .
MHZ HN62 N6 . .
MHZ HN61 N6 . .
MHZ N1 C6 C2 .
MHZ C2 N1 N3 .
MHZ H2 C2 . .
MHZ N3 C2 . END
MHZ "C4'" "O4'" . ADD
MHZ N9 C4 . ADD
MHZ C4 N3 . 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
MHZ N NA single 1.400 0.020
MHZ HN1 N single 1.010 0.020
MHZ HN2 N single 1.010 0.020
MHZ NA CB single 1.450 0.020
MHZ HNA1 NA single 1.010 0.020
MHZ CB CC single 1.524 0.020
MHZ HB1 CB single 1.092 0.020
MHZ HB2 CB single 1.092 0.020
MHZ CC CG single 1.524 0.020
MHZ HCC1 CC single 1.092 0.020
MHZ HCC2 CC single 1.092 0.020
MHZ CG ND single 1.469 0.020
MHZ HG1 CG single 1.092 0.020
MHZ HG2 CG single 1.092 0.020
MHZ CE ND single 1.469 0.020
MHZ ND "C5'" single 1.469 0.020
MHZ HE1 CE single 1.059 0.020
MHZ HE2 CE single 1.059 0.020
MHZ HE3 CE single 1.059 0.020
MHZ "C5'" "C4'" single 1.524 0.020
MHZ "H5'1" "C5'" single 1.092 0.020
MHZ "H5'2" "C5'" single 1.092 0.020
MHZ "C4'" "O4'" single 1.426 0.020
MHZ "C4'" "C3'" single 1.524 0.020
MHZ "H4'" "C4'" single 1.099 0.020
MHZ "O4'" "C1'" single 1.426 0.020
MHZ N9 "C1'" single 1.485 0.020
MHZ "C1'" "C2'" single 1.524 0.020
MHZ "H1'" "C1'" single 1.099 0.020
MHZ N9 C4 single 1.337 0.020
MHZ C8 N9 single 1.337 0.020
MHZ C4 N3 double 1.355 0.020
MHZ C4 C5 single 1.490 0.020
MHZ N3 C2 single 1.337 0.020
MHZ C2 N1 double 1.337 0.020
MHZ H2 C2 single 1.083 0.020
MHZ N1 C6 single 1.350 0.020
MHZ N6 C6 single 1.355 0.020
MHZ C6 C5 double 1.490 0.020
MHZ HN61 N6 single 1.010 0.020
MHZ HN62 N6 single 1.010 0.020
MHZ C5 N7 single 1.350 0.020
MHZ N7 C8 double 1.350 0.020
MHZ H8 C8 single 1.083 0.020
MHZ "O2'" "C2'" single 1.432 0.020
MHZ "C2'" "C3'" single 1.524 0.020
MHZ "H2'" "C2'" single 1.099 0.020
MHZ "HO2'" "O2'" single 0.967 0.020
MHZ "C3'" "O3'" single 1.432 0.020
MHZ "H3'" "C3'" single 1.099 0.020
MHZ "HO3'" "O3'" single 0.967 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
MHZ "HO3'" "O3'" "C3'" 109.470 3.000
MHZ "O3'" "C3'" "H3'" 109.470 3.000
MHZ "O3'" "C3'" "C4'" 109.470 3.000
MHZ "O3'" "C3'" "C2'" 109.470 3.000
MHZ "H3'" "C3'" "C4'" 108.340 3.000
MHZ "H3'" "C3'" "C2'" 108.340 3.000
MHZ "C4'" "C3'" "C2'" 111.000 3.000
MHZ "C3'" "C4'" "H4'" 108.340 3.000
MHZ "C3'" "C4'" "C5'" 111.000 3.000
MHZ "C3'" "C4'" "O4'" 109.470 3.000
MHZ "H4'" "C4'" "C5'" 108.340 3.000
MHZ "H4'" "C4'" "O4'" 109.470 3.000
MHZ "C5'" "C4'" "O4'" 109.470 3.000
MHZ "C4'" "C5'" "H5'1" 109.470 3.000
MHZ "C4'" "C5'" "H5'2" 109.470 3.000
MHZ "C4'" "C5'" ND 109.500 3.000
MHZ "H5'1" "C5'" "H5'2" 107.900 3.000
MHZ "H5'1" "C5'" ND 109.470 3.000
MHZ "H5'2" "C5'" ND 109.470 3.000
MHZ "C5'" ND CE 109.470 3.000
MHZ "C5'" ND CG 109.470 3.000
MHZ CE ND CG 109.470 3.000
MHZ ND CE HE3 109.470 3.000
MHZ ND CE HE2 109.470 3.000
MHZ ND CE HE1 109.470 3.000
MHZ HE3 CE HE2 109.470 3.000
MHZ HE3 CE HE1 109.470 3.000
MHZ HE2 CE HE1 109.470 3.000
MHZ ND CG HG1 109.470 3.000
MHZ ND CG HG2 109.470 3.000
MHZ ND CG CC 109.470 3.000
MHZ HG1 CG HG2 107.900 3.000
MHZ HG1 CG CC 109.470 3.000
MHZ HG2 CG CC 109.470 3.000
MHZ CG CC HCC1 109.470 3.000
MHZ CG CC HCC2 109.470 3.000
MHZ CG CC CB 111.000 3.000
MHZ HCC1 CC HCC2 107.900 3.000
MHZ HCC1 CC CB 109.470 3.000
MHZ HCC2 CC CB 109.470 3.000
MHZ CC CB HB1 109.470 3.000
MHZ CC CB HB2 109.470 3.000
MHZ CC CB NA 112.000 3.000
MHZ HB1 CB HB2 107.900 3.000
MHZ HB1 CB NA 109.470 3.000
MHZ HB2 CB NA 109.470 3.000
MHZ CB NA HNA1 118.500 3.000
MHZ CB NA N 120.000 3.000
MHZ HNA1 NA N 120.000 3.000
MHZ NA N HN2 120.000 3.000
MHZ NA N HN1 120.000 3.000
MHZ HN2 N HN1 120.000 3.000
MHZ "C3'" "C2'" "H2'" 108.340 3.000
MHZ "C3'" "C2'" "O2'" 109.470 3.000
MHZ "C3'" "C2'" "C1'" 111.000 3.000
MHZ "H2'" "C2'" "O2'" 109.470 3.000
MHZ "H2'" "C2'" "C1'" 108.340 3.000
MHZ "O2'" "C2'" "C1'" 109.470 3.000
MHZ "C2'" "O2'" "HO2'" 109.470 3.000
MHZ "C2'" "C1'" "H1'" 108.340 3.000
MHZ "C2'" "C1'" "O4'" 109.470 3.000
MHZ "C2'" "C1'" N9 109.470 3.000
MHZ "H1'" "C1'" "O4'" 109.470 3.000
MHZ "H1'" "C1'" N9 109.470 3.000
MHZ "O4'" "C1'" N9 109.470 3.000
MHZ "C1'" "O4'" "C4'" 111.800 3.000
MHZ "C1'" N9 C8 126.000 3.000
MHZ "C1'" N9 C4 126.000 3.000
MHZ C8 N9 C4 108.000 3.000
MHZ N9 C8 H8 126.000 3.000
MHZ N9 C8 N7 108.000 3.000
MHZ H8 C8 N7 126.000 3.000
MHZ C8 N7 C5 108.000 3.000
MHZ N7 C5 C4 108.000 3.000
MHZ N7 C5 C6 132.000 3.000
MHZ C4 C5 C6 120.000 3.000
MHZ C5 C4 N9 108.000 3.000
MHZ C5 C4 N3 120.000 3.000
MHZ N9 C4 N3 132.000 3.000
MHZ C5 C6 N6 120.000 3.000
MHZ C5 C6 N1 120.000 3.000
MHZ N6 C6 N1 120.000 3.000
MHZ C6 N6 HN62 120.000 3.000
MHZ C6 N6 HN61 120.000 3.000
MHZ HN62 N6 HN61 120.000 3.000
MHZ C6 N1 C2 120.000 3.000
MHZ N1 C2 H2 120.000 3.000
MHZ N1 C2 N3 120.000 3.000
MHZ H2 C2 N3 120.000 3.000
MHZ C2 N3 C4 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
MHZ var_1 "HO3'" "O3'" "C3'" "C2'" 61.456 20.000 1
MHZ var_2 "O3'" "C3'" "C4'" "C5'" 120.000 20.000 3
MHZ var_3 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
MHZ var_4 "C3'" "C4'" "C5'" ND 179.686 20.000 3
MHZ var_5 "C4'" "C5'" ND CG -179.992 20.000 1
MHZ var_6 "C5'" ND CE HE1 -66.305 20.000 1
MHZ var_7 "C5'" ND CG CC -179.957 20.000 1
MHZ var_8 ND CG CC CB -179.956 20.000 3
MHZ var_9 CG CC CB NA 179.968 20.000 3
MHZ var_10 CC CB NA N 179.970 20.000 3
MHZ CONST_1 CB NA N HN1 179.996 0.000 0
MHZ var_11 "O3'" "C3'" "C2'" "C1'" 90.000 20.000 3
MHZ var_12 "C3'" "C2'" "O2'" "HO2'" -67.327 20.000 1
MHZ var_13 "C3'" "C2'" "C1'" N9 150.000 20.000 3
MHZ var_14 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
MHZ var_15 "C2'" "C1'" N9 C8 -85.550 20.000 1
MHZ CONST_2 "C1'" N9 C4 C5 180.000 0.000 0
MHZ CONST_3 "C1'" N9 C8 N7 180.000 0.000 0
MHZ CONST_4 N9 C8 N7 C5 0.000 0.000 0
MHZ CONST_5 C8 N7 C5 C6 180.000 0.000 0
MHZ CONST_6 N7 C5 C4 N9 0.000 0.000 0
MHZ CONST_7 C5 C4 N3 C2 0.000 0.000 0
MHZ CONST_8 N7 C5 C6 N1 180.000 0.000 0
MHZ CONST_9 C5 C6 N6 HN61 179.982 0.000 0
MHZ CONST_10 C5 C6 N1 C2 0.000 0.000 0
MHZ CONST_11 C6 N1 C2 N3 0.000 0.000 0
MHZ CONST_12 N1 C2 N3 C4 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
MHZ chir_01 ND CG CE "C5'" positiv
MHZ chir_02 "C4'" "C5'" "O4'" "C3'" negativ
MHZ chir_03 "C1'" "O4'" N9 "C2'" negativ
MHZ chir_04 "C2'" "C1'" "O2'" "C3'" positiv
MHZ chir_05 "C3'" "C4'" "C2'" "O3'" 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
MHZ plan-1 N 0.020
MHZ plan-1 NA 0.020
MHZ plan-1 HN1 0.020
MHZ plan-1 HN2 0.020
MHZ plan-1 HNA1 0.020
MHZ plan-2 NA 0.020
MHZ plan-2 N 0.020
MHZ plan-2 CB 0.020
MHZ plan-2 HNA1 0.020
MHZ plan-2 HN2 0.020
MHZ plan-2 HN1 0.020
MHZ plan-3 N9 0.020
MHZ plan-3 "C1'" 0.020
MHZ plan-3 C4 0.020
MHZ plan-3 C8 0.020
MHZ plan-3 N7 0.020
MHZ plan-3 N3 0.020
MHZ plan-3 C5 0.020
MHZ plan-3 C2 0.020
MHZ plan-3 N1 0.020
MHZ plan-3 C6 0.020
MHZ plan-3 H2 0.020
MHZ plan-3 N6 0.020
MHZ plan-3 H8 0.020
MHZ plan-3 HN62 0.020
MHZ plan-3 HN61 0.020
MHZ plan-4 N6 0.020
MHZ plan-4 C6 0.020
MHZ plan-4 HN61 0.020
MHZ plan-4 HN62 0.020
# ------------------------------------------------------
|
