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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
2OM 2OM '. ' RNA 36 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2OM
#
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
2OM OP3 O OP -0.666 0.000 0.000 0.000
2OM P P P 0.000 -0.884 0.764 0.962
2OM OP2 O OP -0.666 -1.169 -0.095 2.175
2OM OP1 O OP -0.666 -0.181 2.032 1.394
2OM "O5'" O O2 0.000 -2.269 1.140 0.232
2OM "C5'" C CH2 0.000 -3.274 1.952 0.843
2OM "H5'" H H 0.000 -2.857 2.934 1.075
2OM "H5'A" H H 0.000 -3.616 1.476 1.764
2OM "C4'" C CH1 0.000 -4.454 2.111 -0.118
2OM "H4'" H H 0.000 -4.101 2.501 -1.083
2OM "C3'" C CH1 0.000 -5.496 3.072 0.487
2OM "H3'" H H 0.000 -5.187 3.393 1.492
2OM "C2'" C CH1 0.000 -6.793 2.229 0.561
2OM "H2'" H H 0.000 -6.928 1.806 1.566
2OM "O2'" O OH1 0.000 -7.929 3.007 0.178
2OM "HO2'" H H 0.000 -8.029 3.751 0.787
2OM "C1'" C CH1 0.000 -6.512 1.112 -0.476
2OM "H1'" H H 0.000 -6.720 1.467 -1.495
2OM "O4'" O O2 0.000 -5.103 0.843 -0.309
2OM N1 N N 0.000 -7.304 -0.083 -0.173
2OM C6 C CH1 0.000 -8.272 -0.574 -1.155
2OM H6 H H 0.000 -8.581 0.252 -1.810
2OM C5 C CH2 0.000 -9.496 -1.137 -0.434
2OM H5 H H 0.000 -10.100 -1.715 -1.137
2OM H5A H H 0.000 -10.093 -0.316 -0.032
2OM C4 C C 0.000 -9.042 -2.030 0.694
2OM O4 O O 0.000 -9.690 -3.011 0.990
2OM N3 N NH1 0.000 -7.916 -1.739 1.371
2OM HN3 H H 0.000 -7.655 -2.302 2.167
2OM C2 C C 0.000 -7.135 -0.709 1.003
2OM O2 O O 0.000 -6.255 -0.336 1.753
2OM C7 C C 0.000 -7.639 -1.663 -1.984
2OM O71 O OC -0.500 -6.455 -2.004 -1.769
2OM O72 O OC -0.500 -8.297 -2.223 -2.888
2OM "O3'" O OH1 0.000 -5.684 4.205 -0.363
2OM "HO3'" H H 0.000 -6.329 4.844 -0.031
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
2OM OP3 n/a P START
2OM P OP3 "O5'" .
2OM OP2 P . .
2OM OP1 P . .
2OM "O5'" P "C5'" .
2OM "C5'" "O5'" "C4'" .
2OM "H5'" "C5'" . .
2OM "H5'A" "C5'" . .
2OM "C4'" "C5'" "C3'" .
2OM "H4'" "C4'" . .
2OM "C3'" "C4'" "O3'" .
2OM "H3'" "C3'" . .
2OM "C2'" "C3'" "C1'" .
2OM "H2'" "C2'" . .
2OM "O2'" "C2'" "HO2'" .
2OM "HO2'" "O2'" . .
2OM "C1'" "C2'" N1 .
2OM "H1'" "C1'" . .
2OM "O4'" "C1'" . .
2OM N1 "C1'" C6 .
2OM C6 N1 C7 .
2OM H6 C6 . .
2OM C5 C6 C4 .
2OM H5 C5 . .
2OM H5A C5 . .
2OM C4 C5 N3 .
2OM O4 C4 . .
2OM N3 C4 C2 .
2OM HN3 N3 . .
2OM C2 N3 O2 .
2OM O2 C2 . .
2OM C7 C6 O72 .
2OM O71 C7 . .
2OM O72 C7 . .
2OM "O3'" "C3'" . END
2OM "HO3'" "O3'" . .
2OM "C4'" "O4'" . ADD
2OM N1 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
2OM "O5'" P single 1.610 0.020
2OM "C5'" "O5'" single 1.426 0.020
2OM "C4'" "C5'" single 1.524 0.020
2OM "H5'" "C5'" single 1.092 0.020
2OM "H5'A" "C5'" single 1.092 0.020
2OM "C3'" "C4'" single 1.524 0.020
2OM "C4'" "O4'" single 1.426 0.020
2OM "H4'" "C4'" single 1.099 0.020
2OM "O4'" "C1'" single 1.426 0.020
2OM "O3'" "C3'" single 1.432 0.020
2OM "C2'" "C3'" single 1.524 0.020
2OM "H3'" "C3'" single 1.099 0.020
2OM "HO3'" "O3'" single 0.967 0.020
2OM "O2'" "C2'" single 1.432 0.020
2OM "C1'" "C2'" single 1.524 0.020
2OM "H2'" "C2'" single 1.099 0.020
2OM "HO2'" "O2'" single 0.967 0.020
2OM N1 "C1'" single 1.455 0.020
2OM "H1'" "C1'" single 1.099 0.020
2OM N1 C2 single 1.330 0.020
2OM C6 N1 single 1.455 0.020
2OM O2 C2 double 1.220 0.020
2OM C2 N3 single 1.330 0.020
2OM N3 C4 single 1.330 0.020
2OM HN3 N3 single 1.010 0.020
2OM C4 C5 single 1.510 0.020
2OM O4 C4 double 1.220 0.020
2OM C5 C6 single 1.524 0.020
2OM H5 C5 single 1.092 0.020
2OM H5A C5 single 1.092 0.020
2OM C7 C6 single 1.500 0.020
2OM H6 C6 single 1.099 0.020
2OM OP1 P deloc 1.510 0.020
2OM P OP3 deloc 1.510 0.020
2OM OP2 P deloc 1.510 0.020
2OM O71 C7 deloc 1.250 0.020
2OM O72 C7 deloc 1.250 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
2OM OP3 P OP2 119.900 3.000
2OM OP3 P OP1 119.900 3.000
2OM OP3 P "O5'" 108.200 3.000
2OM OP2 P OP1 119.900 3.000
2OM OP2 P "O5'" 108.200 3.000
2OM OP1 P "O5'" 108.200 3.000
2OM P "O5'" "C5'" 120.500 3.000
2OM "O5'" "C5'" "H5'" 109.470 3.000
2OM "O5'" "C5'" "H5'A" 109.470 3.000
2OM "O5'" "C5'" "C4'" 109.470 3.000
2OM "H5'" "C5'" "H5'A" 107.900 3.000
2OM "H5'" "C5'" "C4'" 109.470 3.000
2OM "H5'A" "C5'" "C4'" 109.470 3.000
2OM "C5'" "C4'" "H4'" 108.340 3.000
2OM "C5'" "C4'" "C3'" 111.000 3.000
2OM "C5'" "C4'" "O4'" 109.470 3.000
2OM "H4'" "C4'" "C3'" 108.340 3.000
2OM "H4'" "C4'" "O4'" 109.470 3.000
2OM "C3'" "C4'" "O4'" 109.470 3.000
2OM "C4'" "C3'" "H3'" 108.340 3.000
2OM "C4'" "C3'" "C2'" 111.000 3.000
2OM "C4'" "C3'" "O3'" 109.470 3.000
2OM "H3'" "C3'" "C2'" 108.340 3.000
2OM "H3'" "C3'" "O3'" 109.470 3.000
2OM "C2'" "C3'" "O3'" 109.470 3.000
2OM "C3'" "C2'" "H2'" 108.340 3.000
2OM "C3'" "C2'" "O2'" 109.470 3.000
2OM "C3'" "C2'" "C1'" 111.000 3.000
2OM "H2'" "C2'" "O2'" 109.470 3.000
2OM "H2'" "C2'" "C1'" 108.340 3.000
2OM "O2'" "C2'" "C1'" 109.470 3.000
2OM "C2'" "O2'" "HO2'" 109.470 3.000
2OM "C2'" "C1'" "H1'" 108.340 3.000
2OM "C2'" "C1'" "O4'" 109.470 3.000
2OM "C2'" "C1'" N1 105.000 3.000
2OM "H1'" "C1'" "O4'" 109.470 3.000
2OM "H1'" "C1'" N1 109.470 3.000
2OM "O4'" "C1'" N1 109.500 3.000
2OM "C1'" "O4'" "C4'" 111.800 3.000
2OM "C1'" N1 C6 120.000 3.000
2OM "C1'" N1 C2 121.000 3.000
2OM C6 N1 C2 121.000 3.000
2OM N1 C6 H6 109.470 3.000
2OM N1 C6 C5 105.000 3.000
2OM N1 C6 C7 111.600 3.000
2OM H6 C6 C5 108.340 3.000
2OM H6 C6 C7 108.810 3.000
2OM C5 C6 C7 109.470 3.000
2OM C6 C5 H5 109.470 3.000
2OM C6 C5 H5A 109.470 3.000
2OM C6 C5 C4 109.470 3.000
2OM H5 C5 H5A 107.900 3.000
2OM H5 C5 C4 109.470 3.000
2OM H5A C5 C4 109.470 3.000
2OM C5 C4 O4 120.500 3.000
2OM C5 C4 N3 116.500 3.000
2OM O4 C4 N3 123.000 3.000
2OM C4 N3 HN3 120.000 3.000
2OM C4 N3 C2 120.000 3.000
2OM HN3 N3 C2 120.000 3.000
2OM N3 C2 O2 123.000 3.000
2OM N3 C2 N1 120.000 3.000
2OM O2 C2 N1 123.000 3.000
2OM C6 C7 O71 118.500 3.000
2OM C6 C7 O72 118.500 3.000
2OM O71 C7 O72 123.000 3.000
2OM "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
2OM var_1 OP3 P "O5'" "C5'" -175.012 20.000 1
2OM var_2 P "O5'" "C5'" "C4'" -179.996 20.000 1
2OM var_3 "O5'" "C5'" "C4'" "C3'" -175.719 20.000 3
2OM var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
2OM var_5 "C5'" "C4'" "C3'" "O3'" 120.000 20.000 3
2OM var_6 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
2OM var_7 "C3'" "C2'" "O2'" "HO2'" -61.520 20.000 1
2OM var_8 "C3'" "C2'" "C1'" N1 150.000 20.000 3
2OM var_9 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
2OM var_10 "C2'" "C1'" N1 C6 119.194 20.000 3
2OM CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
2OM var_11 "C1'" N1 C6 C7 90.000 20.000 3
2OM var_12 N1 C6 C5 C4 -60.000 20.000 3
2OM var_13 C6 C5 C4 N3 30.000 20.000 3
2OM CONST_2 C5 C4 N3 C2 0.000 0.000 0
2OM CONST_3 C4 N3 C2 O2 180.000 0.000 0
2OM var_14 N1 C6 C7 O72 179.978 20.000 3
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
2OM chir_01 "C4'" "C5'" "O4'" "C3'" negativ
2OM chir_02 "C3'" "C4'" "O3'" "C2'" negativ
2OM chir_03 "C2'" "C3'" "O2'" "C1'" negativ
2OM chir_04 "C1'" "O4'" "C2'" N1 positiv
2OM chir_05 C6 N1 C5 C7 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
2OM plan-1 N1 0.020
2OM plan-1 "C1'" 0.020
2OM plan-1 C2 0.020
2OM plan-1 C6 0.020
2OM plan-2 C2 0.020
2OM plan-2 N1 0.020
2OM plan-2 N3 0.020
2OM plan-2 O2 0.020
2OM plan-2 HN3 0.020
2OM plan-3 N3 0.020
2OM plan-3 C2 0.020
2OM plan-3 C4 0.020
2OM plan-3 HN3 0.020
2OM plan-4 C4 0.020
2OM plan-4 N3 0.020
2OM plan-4 C5 0.020
2OM plan-4 O4 0.020
2OM plan-4 HN3 0.020
2OM plan-5 C7 0.020
2OM plan-5 C6 0.020
2OM plan-5 O71 0.020
2OM plan-5 O72 0.020
# ------------------------------------------------------
|
