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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
MDU MDU '. ' non-polymer 38 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MDU
#
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
MDU O9 O OP -0.666 0.000 0.000 0.000
MDU P P P 0.000 -1.011 -0.506 -1.006
MDU O1P O OP -0.666 -0.470 -1.746 -1.684
MDU O2P O OP -0.666 -1.268 0.564 -2.044
MDU "O5'" O O2 0.000 -2.387 -0.865 -0.250
MDU "C5'" C CH2 0.000 -3.571 -1.270 -0.941
MDU "H5'" H H 0.000 -3.368 -2.183 -1.505
MDU "H5'A" H H 0.000 -3.879 -0.480 -1.629
MDU "C4'" C CH1 0.000 -4.687 -1.531 0.072
MDU "H4'" H H 0.000 -4.345 -2.220 0.857
MDU "C3'" C CH1 0.000 -5.946 -2.092 -0.637
MDU "H3'" H H 0.000 -6.089 -1.616 -1.617
MDU "O3'" O OH1 0.000 -5.867 -3.513 -0.767
MDU "HO3'" H H 0.000 -6.699 -3.850 -1.127
MDU "C2'" C CH2 0.000 -7.076 -1.690 0.343
MDU "H2'A" H H 0.000 -7.349 -2.509 1.011
MDU "H2'" H H 0.000 -7.966 -1.337 -0.182
MDU "O4'" O O2 0.000 -5.151 -0.291 0.649
MDU "C1'" C CH1 0.000 -6.470 -0.535 1.164
MDU "H1'" H H 0.000 -6.412 -0.820 2.224
MDU N1 N NR6 0.000 -7.293 0.668 1.015
MDU C6 C CR16 0.000 -7.393 1.273 -0.207
MDU H6 H H 0.000 -6.869 0.863 -1.062
MDU C5 C CR6 0.000 -8.147 2.385 -0.343
MDU C5M C CH3 0.000 -8.269 3.066 -1.682
MDU H5MB H H 0.000 -7.310 3.371 -2.012
MDU H5MA H H 0.000 -8.686 2.392 -2.385
MDU H5M H H 0.000 -8.896 3.914 -1.591
MDU C4 C CR6 0.000 -8.821 2.903 0.789
MDU O4 O O 0.000 -9.507 3.904 0.691
MDU N3 N NR6 0.000 -8.698 2.276 1.976
MDU C2 C CR6 0.000 -7.939 1.168 2.084
MDU O2 O O 0.000 -7.837 0.615 3.161
MDU C21 C CH2 0.000 -9.391 2.802 3.154
MDU H21 H H 0.000 -9.400 2.042 3.939
MDU H16 H H 0.000 -10.418 3.059 2.886
MDU O22 O OH1 0.000 -8.714 3.968 3.626
MDU H17 H H 0.000 -9.172 4.314 4.404
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
MDU O9 n/a P START
MDU P O9 "O5'" .
MDU O1P P . .
MDU O2P P . .
MDU "O5'" P "C5'" .
MDU "C5'" "O5'" "C4'" .
MDU "H5'" "C5'" . .
MDU "H5'A" "C5'" . .
MDU "C4'" "C5'" "O4'" .
MDU "H4'" "C4'" . .
MDU "C3'" "C4'" "C2'" .
MDU "H3'" "C3'" . .
MDU "O3'" "C3'" "HO3'" .
MDU "HO3'" "O3'" . .
MDU "C2'" "C3'" "H2'" .
MDU "H2'A" "C2'" . .
MDU "H2'" "C2'" . .
MDU "O4'" "C4'" "C1'" .
MDU "C1'" "O4'" N1 .
MDU "H1'" "C1'" . .
MDU N1 "C1'" C6 .
MDU C6 N1 C5 .
MDU H6 C6 . .
MDU C5 C6 C4 .
MDU C5M C5 H5M .
MDU H5MB C5M . .
MDU H5MA C5M . .
MDU H5M C5M . .
MDU C4 C5 N3 .
MDU O4 C4 . .
MDU N3 C4 C21 .
MDU C2 N3 O2 .
MDU O2 C2 . .
MDU C21 N3 O22 .
MDU H21 C21 . .
MDU H16 C21 . .
MDU O22 C21 H17 .
MDU H17 O22 . END
MDU N1 C2 . ADD
MDU "C1'" "C2'" . 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
MDU O1P P deloc 1.510 0.020
MDU O2P P deloc 1.510 0.020
MDU "O5'" P single 1.610 0.020
MDU N1 C2 single 1.410 0.020
MDU C6 N1 single 1.337 0.020
MDU N1 "C1'" single 1.465 0.020
MDU O2 C2 double 1.250 0.020
MDU C2 N3 single 1.410 0.020
MDU N3 C4 single 1.410 0.020
MDU C21 N3 single 1.465 0.020
MDU O4 C4 double 1.250 0.020
MDU C4 C5 single 1.487 0.020
MDU C5 C6 double 1.390 0.020
MDU C5M C5 single 1.506 0.020
MDU H6 C6 single 1.083 0.020
MDU "C1'" "C2'" single 1.524 0.020
MDU "C1'" "O4'" single 1.426 0.020
MDU "H1'" "C1'" single 1.099 0.020
MDU "C2'" "C3'" single 1.524 0.020
MDU "H2'" "C2'" single 1.092 0.020
MDU "H2'A" "C2'" single 1.092 0.020
MDU O22 C21 single 1.432 0.020
MDU H21 C21 single 1.092 0.020
MDU "O3'" "C3'" single 1.432 0.020
MDU "C3'" "C4'" single 1.524 0.020
MDU "H3'" "C3'" single 1.099 0.020
MDU "HO3'" "O3'" single 0.967 0.020
MDU "O4'" "C4'" single 1.426 0.020
MDU "C4'" "C5'" single 1.524 0.020
MDU "H4'" "C4'" single 1.099 0.020
MDU "C5'" "O5'" single 1.426 0.020
MDU "H5'" "C5'" single 1.092 0.020
MDU "H5'A" "C5'" single 1.092 0.020
MDU H5M C5M single 1.059 0.020
MDU H5MA C5M single 1.059 0.020
MDU H5MB C5M single 1.059 0.020
MDU P O9 deloc 1.510 0.020
MDU H16 C21 single 1.092 0.020
MDU H17 O22 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
MDU O9 P O1P 119.900 3.000
MDU O9 P O2P 119.900 3.000
MDU O9 P "O5'" 108.200 3.000
MDU O1P P O2P 119.900 3.000
MDU O1P P "O5'" 108.200 3.000
MDU O2P P "O5'" 108.200 3.000
MDU P "O5'" "C5'" 120.500 3.000
MDU "O5'" "C5'" "H5'" 109.470 3.000
MDU "O5'" "C5'" "H5'A" 109.470 3.000
MDU "O5'" "C5'" "C4'" 109.470 3.000
MDU "H5'" "C5'" "H5'A" 107.900 3.000
MDU "H5'" "C5'" "C4'" 109.470 3.000
MDU "H5'A" "C5'" "C4'" 109.470 3.000
MDU "C5'" "C4'" "H4'" 108.340 3.000
MDU "C5'" "C4'" "C3'" 111.000 3.000
MDU "C5'" "C4'" "O4'" 109.470 3.000
MDU "H4'" "C4'" "C3'" 108.340 3.000
MDU "H4'" "C4'" "O4'" 109.470 3.000
MDU "C3'" "C4'" "O4'" 109.470 3.000
MDU "C4'" "C3'" "H3'" 108.340 3.000
MDU "C4'" "C3'" "O3'" 109.470 3.000
MDU "C4'" "C3'" "C2'" 111.000 3.000
MDU "H3'" "C3'" "O3'" 109.470 3.000
MDU "H3'" "C3'" "C2'" 108.340 3.000
MDU "O3'" "C3'" "C2'" 109.470 3.000
MDU "C3'" "O3'" "HO3'" 109.470 3.000
MDU "C3'" "C2'" "H2'A" 109.470 3.000
MDU "C3'" "C2'" "H2'" 109.470 3.000
MDU "C3'" "C2'" "C1'" 111.000 3.000
MDU "H2'A" "C2'" "H2'" 107.900 3.000
MDU "H2'A" "C2'" "C1'" 109.470 3.000
MDU "H2'" "C2'" "C1'" 109.470 3.000
MDU "C4'" "O4'" "C1'" 111.800 3.000
MDU "O4'" "C1'" "H1'" 109.470 3.000
MDU "O4'" "C1'" N1 109.470 3.000
MDU "O4'" "C1'" "C2'" 109.470 3.000
MDU "H1'" "C1'" N1 109.470 3.000
MDU "H1'" "C1'" "C2'" 108.340 3.000
MDU N1 "C1'" "C2'" 109.470 3.000
MDU "C1'" N1 C6 120.000 3.000
MDU "C1'" N1 C2 120.000 3.000
MDU C6 N1 C2 120.000 3.000
MDU N1 C6 H6 120.000 3.000
MDU N1 C6 C5 120.000 3.000
MDU H6 C6 C5 120.000 3.000
MDU C6 C5 C5M 120.000 3.000
MDU C6 C5 C4 120.000 3.000
MDU C5M C5 C4 120.000 3.000
MDU C5 C5M H5MB 109.470 3.000
MDU C5 C5M H5MA 109.470 3.000
MDU C5 C5M H5M 109.470 3.000
MDU H5MB C5M H5MA 109.470 3.000
MDU H5MB C5M H5M 109.470 3.000
MDU H5MA C5M H5M 109.470 3.000
MDU C5 C4 O4 120.000 3.000
MDU C5 C4 N3 120.000 3.000
MDU O4 C4 N3 120.000 3.000
MDU C4 N3 C2 120.000 3.000
MDU C4 N3 C21 120.000 3.000
MDU C2 N3 C21 120.000 3.000
MDU N3 C2 O2 120.000 3.000
MDU N3 C2 N1 120.000 3.000
MDU O2 C2 N1 120.000 3.000
MDU N3 C21 H21 109.470 3.000
MDU N3 C21 H16 109.470 3.000
MDU N3 C21 O22 109.500 3.000
MDU H21 C21 H16 107.900 3.000
MDU H21 C21 O22 109.470 3.000
MDU H16 C21 O22 109.470 3.000
MDU C21 O22 H17 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
MDU var_1 O9 P "O5'" "C5'" 175.009 20.000 1
MDU var_2 P "O5'" "C5'" "C4'" -179.976 20.000 1
MDU var_3 "O5'" "C5'" "C4'" "O4'" 70.955 20.000 3
MDU var_4 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
MDU var_5 "C4'" "C3'" "O3'" "HO3'" 174.168 20.000 1
MDU var_6 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
MDU var_7 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
MDU var_8 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
MDU var_9 "O4'" "C1'" "C2'" "C3'" 0.000 20.000 3
MDU var_10 "O4'" "C1'" N1 C6 52.568 20.000 1
MDU CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
MDU CONST_2 "C1'" N1 C6 C5 180.000 0.000 0
MDU CONST_3 N1 C6 C5 C4 0.000 0.000 0
MDU var_11 C6 C5 C5M H5M -179.986 20.000 1
MDU CONST_4 C6 C5 C4 N3 0.000 0.000 0
MDU CONST_5 C5 C4 N3 C21 180.000 0.000 0
MDU CONST_6 C4 N3 C2 O2 180.000 0.000 0
MDU var_12 C4 N3 C21 O22 -74.945 20.000 1
MDU var_13 N3 C21 O22 H17 -179.965 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
MDU chir_01 "C1'" N1 "C2'" "O4'" negativ
MDU chir_02 "C3'" "C2'" "O3'" "C4'" positiv
MDU chir_03 "C4'" "C3'" "O4'" "C5'" 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
MDU plan-1 N1 0.020
MDU plan-1 C2 0.020
MDU plan-1 C6 0.020
MDU plan-1 "C1'" 0.020
MDU plan-1 N3 0.020
MDU plan-1 C4 0.020
MDU plan-1 C5 0.020
MDU plan-1 O2 0.020
MDU plan-1 C21 0.020
MDU plan-1 O4 0.020
MDU plan-1 C5M 0.020
MDU plan-1 H6 0.020
# ------------------------------------------------------
|
