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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
MNU MNU '"(2R,4S)-1-[(4R)-3,4-DIHYDROXYTETRAH' RNA 40 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MNU
#
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
MNU OP3 O OP -0.666 0.000 0.000 0.000
MNU P P P 0.000 -0.530 1.416 0.049
MNU OP2 O OP -0.666 -1.420 1.497 -1.172
MNU OP1 O OP -0.666 0.531 2.491 0.149
MNU "O5'" O O2 0.000 -1.575 1.370 1.285
MNU "C5'" C CH2 0.000 -2.598 0.391 1.268
MNU "H5'" H H 0.000 -2.156 -0.607 1.248
MNU "H5''" H H 0.000 -3.226 0.527 0.385
MNU "C4'" C CH1 0.000 -3.444 0.549 2.524
MNU "H4'" H H 0.000 -2.807 0.459 3.415
MNU "C3'" C CH1 0.000 -4.591 -0.451 2.607
MNU "H3'" H H 0.000 -4.330 -1.416 2.151
MNU "C2'" C CH1 0.000 -5.687 0.260 1.843
MNU "H2'" H H 0.000 -5.523 0.146 0.762
MNU "O2'" O OH1 0.000 -6.974 -0.213 2.186
MNU "HO2'" H H 0.000 -7.247 0.186 3.021
MNU "C1'" C CH1 0.000 -5.468 1.707 2.248
MNU "H1'" H H 0.000 -6.026 1.920 3.171
MNU "O4'" O O2 0.000 -4.059 1.855 2.492
MNU N1 N NR6 0.000 -5.864 2.630 1.223
MNU C2 C CR6 0.000 -7.152 3.209 1.216
MNU O2 O O 0.000 -8.013 2.975 2.065
MNU N3 N NR16 0.000 -7.401 4.090 0.157
MNU HN3 H H 0.000 -8.344 4.528 0.129
MNU C4 C CR6 0.000 -6.526 4.441 -0.860
MNU C5 C CR6 0.000 -5.190 3.791 -0.785
MNU C7 C CH2 0.000 -4.190 4.118 -1.847
MNU H71 H H 0.000 -3.175 4.039 -1.451
MNU H72 H H 0.000 -4.353 5.129 -2.226
MNU N8 N NH1 0.000 -4.364 3.172 -2.912
MNU HN8 H H 0.000 -5.048 2.429 -2.904
MNU C9 C CH3 0.000 -3.430 3.416 -4.013
MNU H93 H H 0.000 -3.764 4.242 -4.587
MNU H92 H H 0.000 -2.467 3.627 -3.623
MNU H91 H H 0.000 -3.377 2.557 -4.632
MNU C6 C CR16 0.000 -4.948 2.948 0.226
MNU H6 H H 0.000 -3.972 2.481 0.271
MNU O4 O O 0.000 -6.811 5.225 -1.761
MNU "O3'" O OH1 0.000 -4.954 -0.589 3.981
MNU "HO3'" H H 0.000 -4.128 -0.712 4.472
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
MNU OP3 n/a P START
MNU P OP3 "O5'" .
MNU OP2 P . .
MNU OP1 P . .
MNU "O5'" P "C5'" .
MNU "C5'" "O5'" "C4'" .
MNU "H5'" "C5'" . .
MNU "H5''" "C5'" . .
MNU "C4'" "C5'" "C3'" .
MNU "H4'" "C4'" . .
MNU "C3'" "C4'" "O3'" .
MNU "H3'" "C3'" . .
MNU "C2'" "C3'" "C1'" .
MNU "H2'" "C2'" . .
MNU "O2'" "C2'" "HO2'" .
MNU "HO2'" "O2'" . .
MNU "C1'" "C2'" N1 .
MNU "H1'" "C1'" . .
MNU "O4'" "C1'" . .
MNU N1 "C1'" C2 .
MNU C2 N1 N3 .
MNU O2 C2 . .
MNU N3 C2 C4 .
MNU HN3 N3 . .
MNU C4 N3 O4 .
MNU C5 C4 C6 .
MNU C7 C5 N8 .
MNU H71 C7 . .
MNU H72 C7 . .
MNU N8 C7 C9 .
MNU HN8 N8 . .
MNU C9 N8 H91 .
MNU H93 C9 . .
MNU H92 C9 . .
MNU H91 C9 . .
MNU C6 C5 H6 .
MNU H6 C6 . .
MNU O4 C4 . .
MNU "O3'" "C3'" . END
MNU "HO3'" "O3'" . .
MNU "C4'" "O4'" . ADD
MNU N1 C6 . 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
MNU OP2 P deloc 1.510 0.020
MNU OP1 P deloc 1.510 0.020
MNU "O5'" P single 1.610 0.020
MNU P OP3 deloc 1.510 0.020
MNU "C5'" "O5'" single 1.426 0.020
MNU "C4'" "C5'" single 1.524 0.020
MNU "H5'" "C5'" single 1.092 0.020
MNU "H5''" "C5'" single 1.092 0.020
MNU "C4'" "O4'" single 1.426 0.020
MNU "C3'" "C4'" single 1.524 0.020
MNU "H4'" "C4'" single 1.099 0.020
MNU "O4'" "C1'" single 1.426 0.020
MNU N1 "C1'" single 1.465 0.020
MNU "C1'" "C2'" single 1.524 0.020
MNU "H1'" "C1'" single 1.099 0.020
MNU N1 C6 single 1.337 0.020
MNU C2 N1 single 1.410 0.020
MNU C6 C5 double 1.390 0.020
MNU H6 C6 single 1.083 0.020
MNU O2 C2 double 1.250 0.020
MNU N3 C2 single 1.337 0.020
MNU C4 N3 single 1.337 0.020
MNU HN3 N3 single 1.040 0.020
MNU O4 C4 double 1.250 0.020
MNU C5 C4 single 1.487 0.020
MNU C7 C5 single 1.511 0.020
MNU N8 C7 single 1.450 0.020
MNU H71 C7 single 1.092 0.020
MNU H72 C7 single 1.092 0.020
MNU C9 N8 single 1.450 0.020
MNU HN8 N8 single 1.010 0.020
MNU H91 C9 single 1.059 0.020
MNU H92 C9 single 1.059 0.020
MNU H93 C9 single 1.059 0.020
MNU "O2'" "C2'" single 1.432 0.020
MNU "C2'" "C3'" single 1.524 0.020
MNU "H2'" "C2'" single 1.099 0.020
MNU "HO2'" "O2'" single 0.967 0.020
MNU "O3'" "C3'" single 1.432 0.020
MNU "H3'" "C3'" single 1.099 0.020
MNU "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
MNU OP3 P OP2 119.900 3.000
MNU OP3 P OP1 119.900 3.000
MNU OP3 P "O5'" 108.200 3.000
MNU OP2 P OP1 119.900 3.000
MNU OP2 P "O5'" 108.200 3.000
MNU OP1 P "O5'" 108.200 3.000
MNU P "O5'" "C5'" 120.500 3.000
MNU "O5'" "C5'" "H5'" 109.470 3.000
MNU "O5'" "C5'" "H5''" 109.470 3.000
MNU "O5'" "C5'" "C4'" 109.470 3.000
MNU "H5'" "C5'" "H5''" 107.900 3.000
MNU "H5'" "C5'" "C4'" 109.470 3.000
MNU "H5''" "C5'" "C4'" 109.470 3.000
MNU "C5'" "C4'" "H4'" 108.340 3.000
MNU "C5'" "C4'" "C3'" 111.000 3.000
MNU "C5'" "C4'" "O4'" 109.470 3.000
MNU "H4'" "C4'" "C3'" 108.340 3.000
MNU "H4'" "C4'" "O4'" 109.470 3.000
MNU "C3'" "C4'" "O4'" 109.470 3.000
MNU "C4'" "C3'" "H3'" 108.340 3.000
MNU "C4'" "C3'" "C2'" 111.000 3.000
MNU "C4'" "C3'" "O3'" 109.470 3.000
MNU "H3'" "C3'" "C2'" 108.340 3.000
MNU "H3'" "C3'" "O3'" 109.470 3.000
MNU "C2'" "C3'" "O3'" 109.470 3.000
MNU "C3'" "C2'" "H2'" 108.340 3.000
MNU "C3'" "C2'" "O2'" 109.470 3.000
MNU "C3'" "C2'" "C1'" 111.000 3.000
MNU "H2'" "C2'" "O2'" 109.470 3.000
MNU "H2'" "C2'" "C1'" 108.340 3.000
MNU "O2'" "C2'" "C1'" 109.470 3.000
MNU "C2'" "O2'" "HO2'" 109.470 3.000
MNU "C2'" "C1'" "H1'" 108.340 3.000
MNU "C2'" "C1'" "O4'" 109.470 3.000
MNU "C2'" "C1'" N1 109.470 3.000
MNU "H1'" "C1'" "O4'" 109.470 3.000
MNU "H1'" "C1'" N1 109.470 3.000
MNU "O4'" "C1'" N1 109.470 3.000
MNU "C1'" "O4'" "C4'" 111.800 3.000
MNU "C1'" N1 C2 120.000 3.000
MNU "C1'" N1 C6 120.000 3.000
MNU C2 N1 C6 120.000 3.000
MNU N1 C2 O2 120.000 3.000
MNU N1 C2 N3 120.000 3.000
MNU O2 C2 N3 120.000 3.000
MNU C2 N3 HN3 120.000 3.000
MNU C2 N3 C4 120.000 3.000
MNU HN3 N3 C4 120.000 3.000
MNU N3 C4 C5 120.000 3.000
MNU N3 C4 O4 120.000 3.000
MNU C5 C4 O4 120.000 3.000
MNU C4 C5 C7 120.000 3.000
MNU C4 C5 C6 120.000 3.000
MNU C7 C5 C6 120.000 3.000
MNU C5 C7 H71 109.470 3.000
MNU C5 C7 H72 109.470 3.000
MNU C5 C7 N8 109.500 3.000
MNU H71 C7 H72 107.900 3.000
MNU H71 C7 N8 109.470 3.000
MNU H72 C7 N8 109.470 3.000
MNU C7 N8 HN8 118.500 3.000
MNU C7 N8 C9 120.000 3.000
MNU HN8 N8 C9 118.500 3.000
MNU N8 C9 H93 109.470 3.000
MNU N8 C9 H92 109.470 3.000
MNU N8 C9 H91 109.470 3.000
MNU H93 C9 H92 109.470 3.000
MNU H93 C9 H91 109.470 3.000
MNU H92 C9 H91 109.470 3.000
MNU C5 C6 H6 120.000 3.000
MNU C5 C6 N1 120.000 3.000
MNU H6 C6 N1 120.000 3.000
MNU "C3'" "O3'" "HO3'" 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
MNU var_1 OP3 P "O5'" "C5'" -54.172 20.000 1
MNU var_2 P "O5'" "C5'" "C4'" -179.986 20.000 1
MNU var_3 "O5'" "C5'" "C4'" "C3'" 179.497 20.000 3
MNU var_4 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
MNU var_5 "C5'" "C4'" "C3'" "O3'" 150.000 20.000 3
MNU var_6 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
MNU var_7 "C3'" "C2'" "O2'" "HO2'" 79.217 20.000 1
MNU var_8 "C3'" "C2'" "C1'" N1 150.000 20.000 3
MNU var_9 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
MNU var_10 "C2'" "C1'" N1 C2 94.305 20.000 1
MNU CONST_1 "C1'" N1 C6 C5 180.000 0.000 0
MNU CONST_2 "C1'" N1 C2 N3 180.000 0.000 0
MNU CONST_3 N1 C2 N3 C4 0.000 0.000 0
MNU CONST_4 C2 N3 C4 O4 180.000 0.000 0
MNU CONST_5 N3 C4 C5 C6 0.000 0.000 0
MNU var_11 C4 C5 C7 N8 -89.974 20.000 2
MNU var_12 C5 C7 N8 C9 179.574 20.000 3
MNU var_13 C7 N8 C9 H91 163.057 20.000 1
MNU CONST_6 C4 C5 C6 N1 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
MNU chir_01 "C4'" "C5'" "O4'" "C3'" negativ
MNU chir_02 "C1'" "O4'" N1 "C2'" negativ
MNU chir_03 "C2'" "C1'" "O2'" "C3'" positiv
MNU chir_04 "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
MNU plan-1 N1 0.020
MNU plan-1 "C1'" 0.020
MNU plan-1 C6 0.020
MNU plan-1 C2 0.020
MNU plan-1 N3 0.020
MNU plan-1 C4 0.020
MNU plan-1 C5 0.020
MNU plan-1 H6 0.020
MNU plan-1 O2 0.020
MNU plan-1 HN3 0.020
MNU plan-1 O4 0.020
MNU plan-1 C7 0.020
MNU plan-2 N8 0.020
MNU plan-2 C7 0.020
MNU plan-2 C9 0.020
MNU plan-2 HN8 0.020
# ------------------------------------------------------
|
