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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
A23 A23 '. ' RNA 36 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A23
#
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
A23 OP3 O OP -0.666 0.000 0.000 0.000
A23 P P P 0.000 -0.646 -0.040 1.368
A23 OP1 O OP -0.666 -0.754 1.367 1.915
A23 OP2 O OP -0.666 0.199 -0.880 2.301
A23 "O5'" O O2 0.000 -2.116 -0.685 1.249
A23 "C5'" C CH2 0.000 -2.862 0.149 0.360
A23 "H5'" H H 0.000 -2.369 0.174 -0.614
A23 "H5''" H H 0.000 -2.913 1.161 0.767
A23 "C4'" C CH1 0.000 -4.276 -0.411 0.202
A23 "H4'" H H 0.000 -4.241 -1.424 -0.221
A23 "C3'" C CH1 0.000 -5.128 0.516 -0.693
A23 "H3'" H H 0.000 -4.728 1.540 -0.699
A23 "C2'" C CH1 0.000 -6.533 0.470 -0.055
A23 "H2'" H H 0.000 -6.866 1.469 0.260
A23 "O2'" O O2 0.000 -7.458 -0.126 -0.997
A23 PC P P 0.000 -6.741 0.123 -2.441
A23 O2C O OP -0.500 -7.019 1.492 -2.938
A23 O1C O OP -0.500 -7.136 -0.921 -3.417
A23 "C1'" C CH1 0.000 -6.365 -0.477 1.153
A23 "H1'" H H 0.000 -6.653 -1.501 0.878
A23 "O4'" O O2 0.000 -4.958 -0.421 1.475
A23 N9 N NR5 0.000 -7.166 -0.009 2.286
A23 C4 C CR56 0.000 -8.456 -0.376 2.575
A23 C5 C CR56 0.000 -8.807 0.327 3.740
A23 N7 N NRD5 0.000 -7.731 1.067 4.099
A23 C8 C CR15 0.000 -6.768 0.874 3.245
A23 H8 H H 0.000 -5.794 1.345 3.290
A23 N3 N NRD6 0.000 -9.348 -1.186 2.016
A23 C2 C CR16 0.000 -10.544 -1.335 2.547
A23 H2 H H 0.000 -11.248 -2.004 2.067
A23 N1 N NRD6 0.000 -10.917 -0.701 3.642
A23 C6 C CR6 0.000 -10.093 0.130 4.271
A23 N6 N NH2 0.000 -10.493 0.791 5.420
A23 HN62 H H 0.000 -9.860 1.426 5.897
A23 HN61 H H 0.000 -11.425 0.650 5.799
A23 "O3'" O O2 0.000 -5.173 -0.034 -2.021
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
A23 OP3 n/a P START
A23 P OP3 "O5'" .
A23 OP1 P . .
A23 OP2 P . .
A23 "O5'" P "C5'" .
A23 "C5'" "O5'" "C4'" .
A23 "H5'" "C5'" . .
A23 "H5''" "C5'" . .
A23 "C4'" "C5'" "C3'" .
A23 "H4'" "C4'" . .
A23 "C3'" "C4'" "O3'" .
A23 "H3'" "C3'" . .
A23 "C2'" "C3'" "C1'" .
A23 "H2'" "C2'" . .
A23 "O2'" "C2'" PC .
A23 PC "O2'" O1C .
A23 O2C PC . .
A23 O1C PC . .
A23 "C1'" "C2'" N9 .
A23 "H1'" "C1'" . .
A23 "O4'" "C1'" . .
A23 N9 "C1'" C4 .
A23 C4 N9 N3 .
A23 C5 C4 N7 .
A23 N7 C5 C8 .
A23 C8 N7 H8 .
A23 H8 C8 . .
A23 N3 C4 C2 .
A23 C2 N3 N1 .
A23 H2 C2 . .
A23 N1 C2 C6 .
A23 C6 N1 N6 .
A23 N6 C6 HN61 .
A23 HN62 N6 . .
A23 HN61 N6 . .
A23 "O3'" "C3'" . END
A23 PC "O3'" . ADD
A23 "C4'" "O4'" . ADD
A23 N9 C8 . ADD
A23 C5 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
A23 O1C PC deloc 1.510 0.020
A23 O2C PC deloc 1.510 0.020
A23 PC "O3'" single 1.610 0.020
A23 PC "O2'" single 1.610 0.020
A23 OP1 P deloc 1.510 0.020
A23 OP2 P deloc 1.510 0.020
A23 P OP3 deloc 1.510 0.020
A23 "O5'" P single 1.610 0.020
A23 "C5'" "O5'" single 1.426 0.020
A23 "C4'" "C5'" single 1.524 0.020
A23 "H5'" "C5'" single 1.092 0.020
A23 "H5''" "C5'" single 1.092 0.020
A23 "C4'" "O4'" single 1.426 0.020
A23 "C3'" "C4'" single 1.524 0.020
A23 "H4'" "C4'" single 1.099 0.020
A23 "O4'" "C1'" single 1.426 0.020
A23 "O3'" "C3'" single 1.426 0.020
A23 "C2'" "C3'" single 1.524 0.020
A23 "H3'" "C3'" single 1.099 0.020
A23 "O2'" "C2'" single 1.426 0.020
A23 "C1'" "C2'" single 1.524 0.020
A23 "H2'" "C2'" single 1.099 0.020
A23 N9 "C1'" single 1.485 0.020
A23 "H1'" "C1'" single 1.099 0.020
A23 N9 C8 single 1.337 0.020
A23 C4 N9 single 1.337 0.020
A23 C8 N7 double 1.350 0.020
A23 H8 C8 single 1.083 0.020
A23 N7 C5 single 1.350 0.020
A23 C5 C6 single 1.490 0.020
A23 C5 C4 double 1.490 0.020
A23 N6 C6 single 1.355 0.020
A23 C6 N1 double 1.350 0.020
A23 HN61 N6 single 1.010 0.020
A23 HN62 N6 single 1.010 0.020
A23 N1 C2 single 1.337 0.020
A23 C2 N3 double 1.337 0.020
A23 H2 C2 single 1.083 0.020
A23 N3 C4 single 1.355 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
A23 OP3 P OP1 119.900 3.000
A23 OP3 P OP2 119.900 3.000
A23 OP3 P "O5'" 108.200 3.000
A23 OP1 P OP2 119.900 3.000
A23 OP1 P "O5'" 108.200 3.000
A23 OP2 P "O5'" 108.200 3.000
A23 P "O5'" "C5'" 120.500 3.000
A23 "O5'" "C5'" "H5'" 109.470 3.000
A23 "O5'" "C5'" "H5''" 109.470 3.000
A23 "O5'" "C5'" "C4'" 109.470 3.000
A23 "H5'" "C5'" "H5''" 107.900 3.000
A23 "H5'" "C5'" "C4'" 109.470 3.000
A23 "H5''" "C5'" "C4'" 109.470 3.000
A23 "C5'" "C4'" "H4'" 108.340 3.000
A23 "C5'" "C4'" "C3'" 111.000 3.000
A23 "C5'" "C4'" "O4'" 109.470 3.000
A23 "H4'" "C4'" "C3'" 108.340 3.000
A23 "H4'" "C4'" "O4'" 109.470 3.000
A23 "C3'" "C4'" "O4'" 109.470 3.000
A23 "C4'" "C3'" "H3'" 108.340 3.000
A23 "C4'" "C3'" "C2'" 111.000 3.000
A23 "C4'" "C3'" "O3'" 109.470 3.000
A23 "H3'" "C3'" "C2'" 108.340 3.000
A23 "H3'" "C3'" "O3'" 109.470 3.000
A23 "C2'" "C3'" "O3'" 109.470 3.000
A23 "C3'" "C2'" "H2'" 108.340 3.000
A23 "C3'" "C2'" "O2'" 109.470 3.000
A23 "C3'" "C2'" "C1'" 111.000 3.000
A23 "H2'" "C2'" "O2'" 109.470 3.000
A23 "H2'" "C2'" "C1'" 108.340 3.000
A23 "O2'" "C2'" "C1'" 109.470 3.000
A23 "C2'" "O2'" PC 120.500 3.000
A23 "O2'" PC O2C 108.200 3.000
A23 "O2'" PC O1C 108.200 3.000
A23 "O2'" PC "O3'" 102.600 3.000
A23 O2C PC O1C 119.900 3.000
A23 O2C PC "O3'" 108.200 3.000
A23 O1C PC "O3'" 108.200 3.000
A23 "C2'" "C1'" "H1'" 108.340 3.000
A23 "C2'" "C1'" "O4'" 109.470 3.000
A23 "C2'" "C1'" N9 109.470 3.000
A23 "H1'" "C1'" "O4'" 109.470 3.000
A23 "H1'" "C1'" N9 109.470 3.000
A23 "O4'" "C1'" N9 109.470 3.000
A23 "C1'" "O4'" "C4'" 111.800 3.000
A23 "C1'" N9 C4 126.000 3.000
A23 "C1'" N9 C8 126.000 3.000
A23 C4 N9 C8 108.000 3.000
A23 N9 C4 C5 108.000 3.000
A23 N9 C4 N3 132.000 3.000
A23 C5 C4 N3 120.000 3.000
A23 C4 C5 N7 108.000 3.000
A23 C4 C5 C6 120.000 3.000
A23 N7 C5 C6 132.000 3.000
A23 C5 N7 C8 108.000 3.000
A23 N7 C8 H8 126.000 3.000
A23 N7 C8 N9 108.000 3.000
A23 H8 C8 N9 126.000 3.000
A23 C4 N3 C2 120.000 3.000
A23 N3 C2 H2 120.000 3.000
A23 N3 C2 N1 120.000 3.000
A23 H2 C2 N1 120.000 3.000
A23 C2 N1 C6 120.000 3.000
A23 N1 C6 N6 120.000 3.000
A23 N1 C6 C5 120.000 3.000
A23 N6 C6 C5 120.000 3.000
A23 C6 N6 HN62 120.000 3.000
A23 C6 N6 HN61 120.000 3.000
A23 HN62 N6 HN61 120.000 3.000
A23 "C3'" "O3'" PC 120.500 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
A23 var_1 OP3 P "O5'" "C5'" -59.999 20.000 1
A23 var_2 P "O5'" "C5'" "C4'" -179.978 20.000 1
A23 var_3 "O5'" "C5'" "C4'" "C3'" 176.856 20.000 3
A23 var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
A23 var_5 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
A23 var_6 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
A23 var_7 "C3'" "C2'" "O2'" PC -30.000 20.000 1
A23 var_8 "C2'" "O2'" PC O1C 150.000 20.000 1
A23 var_9 "O2'" PC "O3'" "C3'" -30.000 20.000 1
A23 var_10 "C3'" "C2'" "C1'" N9 150.000 20.000 3
A23 var_11 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
A23 var_12 "C2'" "C1'" N9 C4 91.461 20.000 1
A23 CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
A23 CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
A23 CONST_3 N9 C4 C5 N7 0.000 0.000 0
A23 CONST_4 C4 C5 C6 N1 0.000 0.000 0
A23 CONST_5 C4 C5 N7 C8 0.000 0.000 0
A23 CONST_6 C5 N7 C8 N9 0.000 0.000 0
A23 CONST_7 N9 C4 N3 C2 180.000 0.000 0
A23 CONST_8 C4 N3 C2 N1 0.000 0.000 0
A23 CONST_9 N3 C2 N1 C6 0.000 0.000 0
A23 CONST_10 C2 N1 C6 N6 180.000 0.000 0
A23 CONST_11 N1 C6 N6 HN61 0.011 0.000 0
A23 var_13 "C4'" "C3'" "O3'" PC 150.000 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
A23 chir_01 "C4'" "C5'" "O4'" "C3'" negativ
A23 chir_02 "C3'" "C4'" "O3'" "C2'" negativ
A23 chir_03 "C2'" "C3'" "O2'" "C1'" negativ
A23 chir_04 "C1'" "O4'" "C2'" N9 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
A23 plan-1 N9 0.020
A23 plan-1 "C1'" 0.020
A23 plan-1 C8 0.020
A23 plan-1 C4 0.020
A23 plan-1 N7 0.020
A23 plan-1 H8 0.020
A23 plan-1 C5 0.020
A23 plan-1 C6 0.020
A23 plan-1 N1 0.020
A23 plan-1 C2 0.020
A23 plan-1 N3 0.020
A23 plan-1 N6 0.020
A23 plan-1 H2 0.020
A23 plan-1 HN62 0.020
A23 plan-1 HN61 0.020
A23 plan-2 N6 0.020
A23 plan-2 C6 0.020
A23 plan-2 HN61 0.020
A23 plan-2 HN62 0.020
# ------------------------------------------------------
|
