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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
OMU OMU '. ' RNA 35 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OMU
#
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
OMU OP3 O OP -0.666 0.000 0.000 0.000
OMU P P P 0.000 -1.212 -0.179 0.888
OMU OP1 O OP -0.666 -1.721 1.178 1.325
OMU OP2 O OP -0.666 -0.828 -0.988 2.107
OMU "O5'" O O2 0.000 -2.366 -0.948 0.074
OMU "C5'" C CH2 0.000 -2.684 -0.137 -1.058
OMU "H5'" H H 0.000 -1.792 -0.008 -1.675
OMU "H5''" H H 0.000 -3.034 0.840 -0.718
OMU "C4'" C CH1 0.000 -3.782 -0.814 -1.880
OMU "H4'" H H 0.000 -3.443 -1.807 -2.210
OMU "O4'" O O2 0.000 -4.977 -0.944 -1.093
OMU "C1'" C CH1 0.000 -6.095 -0.793 -1.994
OMU "H1'" H H 0.000 -6.264 -1.722 -2.557
OMU N1 N NR6 0.000 -7.301 -0.409 -1.260
OMU C2 C CR6 0.000 -7.304 0.716 -0.524
OMU O2 O O 0.000 -6.304 1.407 -0.481
OMU C6 C CR16 0.000 -8.415 -1.202 -1.323
OMU H6 H H 0.000 -8.404 -2.110 -1.914
OMU C5 C CR16 0.000 -9.528 -0.848 -0.645
OMU H5 H H 0.000 -10.416 -1.466 -0.687
OMU C4 C CR6 0.000 -9.518 0.341 0.120
OMU O4 O O 0.000 -10.510 0.682 0.740
OMU N3 N NR16 0.000 -8.401 1.096 0.157
OMU HN3 H H 0.000 -8.388 1.974 0.714
OMU "C3'" C CH1 0.000 -4.132 0.052 -3.105
OMU "H3'" H H 0.000 -3.556 0.988 -3.090
OMU "C2'" C CH1 0.000 -5.642 0.344 -2.943
OMU "H2'" H H 0.000 -5.803 1.328 -2.480
OMU "O2'" O O2 0.000 -6.315 0.257 -4.201
OMU CM2 C CH3 0.000 -6.366 1.581 -4.735
OMU HM23 H H 0.000 -6.894 2.212 -4.068
OMU HM22 H H 0.000 -5.381 1.949 -4.862
OMU HM21 H H 0.000 -6.859 1.566 -5.672
OMU "O3'" O OH1 0.000 -3.887 -0.665 -4.316
OMU "HO3'" H H 0.000 -2.933 -0.817 -4.362
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
OMU OP3 n/a P START
OMU P OP3 "O5'" .
OMU OP1 P . .
OMU OP2 P . .
OMU "O5'" P "C5'" .
OMU "C5'" "O5'" "C4'" .
OMU "H5'" "C5'" . .
OMU "H5''" "C5'" . .
OMU "C4'" "C5'" "C3'" .
OMU "H4'" "C4'" . .
OMU "O4'" "C4'" "C1'" .
OMU "C1'" "O4'" N1 .
OMU "H1'" "C1'" . .
OMU N1 "C1'" C6 .
OMU C2 N1 O2 .
OMU O2 C2 . .
OMU C6 N1 C5 .
OMU H6 C6 . .
OMU C5 C6 C4 .
OMU H5 C5 . .
OMU C4 C5 N3 .
OMU O4 C4 . .
OMU N3 C4 HN3 .
OMU HN3 N3 . .
OMU "C3'" "C4'" "O3'" .
OMU "H3'" "C3'" . .
OMU "C2'" "C3'" "O2'" .
OMU "H2'" "C2'" . .
OMU "O2'" "C2'" CM2 .
OMU CM2 "O2'" HM21 .
OMU HM23 CM2 . .
OMU HM22 CM2 . .
OMU HM21 CM2 . .
OMU "O3'" "C3'" . END
OMU "HO3'" "O3'" . .
OMU C2 N3 . ADD
OMU "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
OMU C2 N1 single 1.410 0.020
OMU C6 N1 single 1.337 0.020
OMU N1 "C1'" single 1.465 0.020
OMU C2 N3 single 1.337 0.020
OMU O2 C2 double 1.250 0.020
OMU N3 C4 single 1.337 0.020
OMU HN3 N3 single 1.040 0.020
OMU C4 C5 single 1.390 0.020
OMU O4 C4 double 1.250 0.020
OMU C5 C6 double 1.390 0.020
OMU H5 C5 single 1.083 0.020
OMU H6 C6 single 1.083 0.020
OMU "C1'" "C2'" single 1.524 0.020
OMU "C1'" "O4'" single 1.426 0.020
OMU "H1'" "C1'" single 1.099 0.020
OMU "O2'" "C2'" single 1.426 0.020
OMU "C2'" "C3'" single 1.524 0.020
OMU "H2'" "C2'" single 1.099 0.020
OMU CM2 "O2'" single 1.426 0.020
OMU HM21 CM2 single 1.059 0.020
OMU HM22 CM2 single 1.059 0.020
OMU HM23 CM2 single 1.059 0.020
OMU "C3'" "C4'" single 1.524 0.020
OMU "O3'" "C3'" single 1.432 0.020
OMU "H3'" "C3'" single 1.099 0.020
OMU "O4'" "C4'" single 1.426 0.020
OMU "C4'" "C5'" single 1.524 0.020
OMU "H4'" "C4'" single 1.099 0.020
OMU "HO3'" "O3'" single 0.967 0.020
OMU "C5'" "O5'" single 1.426 0.020
OMU "H5'" "C5'" single 1.092 0.020
OMU "H5''" "C5'" single 1.092 0.020
OMU "O5'" P single 1.610 0.020
OMU OP1 P deloc 1.510 0.020
OMU OP2 P deloc 1.510 0.020
OMU P OP3 deloc 1.510 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
OMU OP3 P OP1 119.900 3.000
OMU OP3 P OP2 119.900 3.000
OMU OP3 P "O5'" 108.200 3.000
OMU OP1 P OP2 119.900 3.000
OMU OP1 P "O5'" 108.200 3.000
OMU OP2 P "O5'" 108.200 3.000
OMU P "O5'" "C5'" 120.500 3.000
OMU "O5'" "C5'" "H5'" 109.470 3.000
OMU "O5'" "C5'" "H5''" 109.470 3.000
OMU "O5'" "C5'" "C4'" 109.470 3.000
OMU "H5'" "C5'" "H5''" 107.900 3.000
OMU "H5'" "C5'" "C4'" 109.470 3.000
OMU "H5''" "C5'" "C4'" 109.470 3.000
OMU "C5'" "C4'" "H4'" 108.340 3.000
OMU "C5'" "C4'" "O4'" 109.470 3.000
OMU "C5'" "C4'" "C3'" 111.000 3.000
OMU "H4'" "C4'" "O4'" 109.470 3.000
OMU "H4'" "C4'" "C3'" 108.340 3.000
OMU "O4'" "C4'" "C3'" 109.470 3.000
OMU "C4'" "O4'" "C1'" 111.800 3.000
OMU "O4'" "C1'" "H1'" 109.470 3.000
OMU "O4'" "C1'" N1 109.470 3.000
OMU "O4'" "C1'" "C2'" 109.470 3.000
OMU "H1'" "C1'" N1 109.470 3.000
OMU "H1'" "C1'" "C2'" 108.340 3.000
OMU N1 "C1'" "C2'" 109.470 3.000
OMU "C1'" N1 C2 120.000 3.000
OMU "C1'" N1 C6 120.000 3.000
OMU C2 N1 C6 120.000 3.000
OMU N1 C2 O2 120.000 3.000
OMU N1 C2 N3 120.000 3.000
OMU O2 C2 N3 120.000 3.000
OMU N1 C6 H6 120.000 3.000
OMU N1 C6 C5 120.000 3.000
OMU H6 C6 C5 120.000 3.000
OMU C6 C5 H5 120.000 3.000
OMU C6 C5 C4 120.000 3.000
OMU H5 C5 C4 120.000 3.000
OMU C5 C4 O4 120.000 3.000
OMU C5 C4 N3 120.000 3.000
OMU O4 C4 N3 120.000 3.000
OMU C4 N3 HN3 120.000 3.000
OMU C4 N3 C2 120.000 3.000
OMU HN3 N3 C2 120.000 3.000
OMU "C4'" "C3'" "H3'" 108.340 3.000
OMU "C4'" "C3'" "C2'" 111.000 3.000
OMU "C4'" "C3'" "O3'" 109.470 3.000
OMU "H3'" "C3'" "C2'" 108.340 3.000
OMU "H3'" "C3'" "O3'" 109.470 3.000
OMU "C2'" "C3'" "O3'" 109.470 3.000
OMU "C3'" "C2'" "H2'" 108.340 3.000
OMU "C3'" "C2'" "O2'" 109.470 3.000
OMU "C3'" "C2'" "C1'" 111.000 3.000
OMU "H2'" "C2'" "O2'" 109.470 3.000
OMU "H2'" "C2'" "C1'" 108.340 3.000
OMU "O2'" "C2'" "C1'" 109.470 3.000
OMU "C2'" "O2'" CM2 111.800 3.000
OMU "O2'" CM2 HM23 109.470 3.000
OMU "O2'" CM2 HM22 109.470 3.000
OMU "O2'" CM2 HM21 109.470 3.000
OMU HM23 CM2 HM22 109.470 3.000
OMU HM23 CM2 HM21 109.470 3.000
OMU HM22 CM2 HM21 109.470 3.000
OMU "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
OMU var_1 OP3 P "O5'" "C5'" -60.041 20.000 1
OMU var_2 P "O5'" "C5'" "C4'" -180.000 20.000 1
OMU var_3 "O5'" "C5'" "C4'" "C3'" -179.969 20.000 3
OMU var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
OMU var_5 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
OMU var_6 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
OMU var_7 "O4'" "C1'" N1 C6 -121.427 20.000 1
OMU CONST_1 "C1'" N1 C2 O2 0.000 0.000 0
OMU CONST_2 N1 C2 N3 C4 0.000 0.000 0
OMU CONST_3 "C1'" N1 C6 C5 180.000 0.000 0
OMU CONST_4 N1 C6 C5 C4 0.000 0.000 0
OMU CONST_5 C6 C5 C4 N3 0.000 0.000 0
OMU CONST_6 C5 C4 N3 C2 0.000 0.000 0
OMU var_8 "C5'" "C4'" "C3'" "O3'" 120.000 20.000 3
OMU var_9 "C4'" "C3'" "C2'" "O2'" -150.000 20.000 3
OMU var_10 "C3'" "C2'" "O2'" CM2 -94.313 20.000 1
OMU var_11 "C2'" "O2'" CM2 HM21 -179.957 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
OMU chir_01 "C1'" "C2'" "O4'" N1 negativ
OMU chir_02 "C2'" "C1'" "O2'" "C3'" positiv
OMU chir_03 "C3'" "C2'" "C4'" "O3'" negativ
OMU chir_04 "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
OMU plan-1 C2 0.020
OMU plan-1 N3 0.020
OMU plan-1 O2 0.020
OMU plan-1 N1 0.020
OMU plan-1 C4 0.020
OMU plan-1 C5 0.020
OMU plan-1 C6 0.020
OMU plan-1 HN3 0.020
OMU plan-1 O4 0.020
OMU plan-1 H5 0.020
OMU plan-1 H6 0.020
OMU plan-1 "C1'" 0.020
# ------------------------------------------------------
|
