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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
C2R C2R '5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBO' non-polymer 33 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C2R
#
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
C2R O8 O OC -0.500 0.000 0.000 0.000
C2R C6 C C 0.000 -0.729 -0.877 -0.514
C2R O7 O OC -0.500 -0.213 -1.859 -1.093
C2R C4 C CR5 0.000 -2.185 -0.754 -0.438
C2R C5 C CR5 0.000 -2.894 0.269 0.177
C2R N5 N NH2 0.000 -2.367 1.365 0.828
C2R HN52 H H 0.000 -1.363 1.487 0.900
C2R HN51 H H 0.000 -2.980 2.060 1.241
C2R N3 N NRD5 0.000 -3.096 -1.627 -0.949
C2R C2 C CR15 0.000 -4.293 -1.194 -0.691
C2R H2 H H 0.000 -5.212 -1.688 -0.983
C2R N1 N NR5 0.000 -4.215 -0.023 0.004
C2R "C1'" C CH1 0.000 -5.346 0.778 0.480
C2R "H1'" H H 0.000 -5.109 1.235 1.450
C2R "C2'" C CH1 0.000 -5.706 1.868 -0.554
C2R "H2'" H H 0.000 -5.371 1.571 -1.558
C2R "O2'" O OH1 0.000 -5.133 3.123 -0.188
C2R H3 H H 0.000 -5.419 3.802 -0.813
C2R "O4'" O O2 0.000 -6.532 -0.041 0.586
C2R "C4'" C CH1 0.000 -7.638 0.888 0.564
C2R "H4'" H H 0.000 -7.755 1.365 1.548
C2R "C3'" C CH1 0.000 -7.250 1.940 -0.499
C2R "H3'" H H 0.000 -7.684 1.679 -1.474
C2R "O3'" O OH1 0.000 -7.677 3.242 -0.093
C2R H1 H H 0.000 -7.427 3.887 -0.768
C2R "C5'" C CH2 0.000 -8.928 0.171 0.163
C2R "H5'1" H H 0.000 -8.772 -0.357 -0.780
C2R "H5'2" H H 0.000 -9.728 0.904 0.040
C2R "O5'" O O2 0.000 -9.290 -0.765 1.180
C2R PA P P 0.000 -10.648 -1.479 0.694
C2R O1A O OP -0.666 -10.438 -2.080 -0.679
C2R O2A O OP -0.666 -11.022 -2.572 1.671
C2R O3A O OP -0.666 -11.762 -0.457 0.632
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
C2R O8 n/a C6 START
C2R C6 O8 C4 .
C2R O7 C6 . .
C2R C4 C6 N3 .
C2R C5 C4 N5 .
C2R N5 C5 HN51 .
C2R HN52 N5 . .
C2R HN51 N5 . .
C2R N3 C4 C2 .
C2R C2 N3 N1 .
C2R H2 C2 . .
C2R N1 C2 "C1'" .
C2R "C1'" N1 "O4'" .
C2R "H1'" "C1'" . .
C2R "C2'" "C1'" "O2'" .
C2R "H2'" "C2'" . .
C2R "O2'" "C2'" H3 .
C2R H3 "O2'" . .
C2R "O4'" "C1'" "C4'" .
C2R "C4'" "O4'" "C5'" .
C2R "H4'" "C4'" . .
C2R "C3'" "C4'" "O3'" .
C2R "H3'" "C3'" . .
C2R "O3'" "C3'" H1 .
C2R H1 "O3'" . .
C2R "C5'" "C4'" "O5'" .
C2R "H5'1" "C5'" . .
C2R "H5'2" "C5'" . .
C2R "O5'" "C5'" PA .
C2R PA "O5'" O3A .
C2R O1A PA . .
C2R O2A PA . .
C2R O3A PA . END
C2R "C2'" "C3'" . ADD
C2R N1 C5 . 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
C2R O1A PA deloc 1.510 0.020
C2R O2A PA deloc 1.510 0.020
C2R O3A PA deloc 1.510 0.020
C2R PA "O5'" single 1.610 0.020
C2R "O5'" "C5'" single 1.426 0.020
C2R "O2'" "C2'" single 1.432 0.020
C2R "C2'" "C3'" single 1.524 0.020
C2R "C2'" "C1'" single 1.524 0.020
C2R "H2'" "C2'" single 1.099 0.020
C2R H3 "O2'" single 0.967 0.020
C2R "O3'" "C3'" single 1.432 0.020
C2R "C3'" "C4'" single 1.524 0.020
C2R "H3'" "C3'" single 1.099 0.020
C2R H1 "O3'" single 0.967 0.020
C2R "C5'" "C4'" single 1.524 0.020
C2R "H5'1" "C5'" single 1.092 0.020
C2R "H5'2" "C5'" single 1.092 0.020
C2R "C4'" "O4'" single 1.426 0.020
C2R "H4'" "C4'" single 1.099 0.020
C2R "O4'" "C1'" single 1.426 0.020
C2R "C1'" N1 single 1.485 0.020
C2R "H1'" "C1'" single 1.099 0.020
C2R N1 C5 single 1.337 0.020
C2R N1 C2 single 1.337 0.020
C2R C5 C4 double 1.490 0.020
C2R N5 C5 single 1.355 0.020
C2R N3 C4 single 1.350 0.020
C2R C4 C6 single 1.490 0.020
C2R C2 N3 double 1.350 0.020
C2R H2 C2 single 1.083 0.020
C2R HN51 N5 single 1.010 0.020
C2R HN52 N5 single 1.010 0.020
C2R O7 C6 deloc 1.250 0.020
C2R C6 O8 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
C2R O8 C6 O7 123.000 3.000
C2R O8 C6 C4 120.000 3.000
C2R O7 C6 C4 120.000 3.000
C2R C6 C4 C5 117.000 3.000
C2R C6 C4 N3 126.000 3.000
C2R C5 C4 N3 108.000 3.000
C2R C4 C5 N5 108.000 3.000
C2R C4 C5 N1 108.000 3.000
C2R N5 C5 N1 108.000 3.000
C2R C5 N5 HN52 120.000 3.000
C2R C5 N5 HN51 120.000 3.000
C2R HN52 N5 HN51 120.000 3.000
C2R C4 N3 C2 108.000 3.000
C2R N3 C2 H2 126.000 3.000
C2R N3 C2 N1 108.000 3.000
C2R H2 C2 N1 126.000 3.000
C2R C2 N1 "C1'" 126.000 3.000
C2R C2 N1 C5 108.000 3.000
C2R "C1'" N1 C5 126.000 3.000
C2R N1 "C1'" "H1'" 109.470 3.000
C2R N1 "C1'" "C2'" 109.470 3.000
C2R N1 "C1'" "O4'" 109.470 3.000
C2R "H1'" "C1'" "C2'" 108.340 3.000
C2R "H1'" "C1'" "O4'" 109.470 3.000
C2R "C2'" "C1'" "O4'" 109.470 3.000
C2R "C1'" "C2'" "H2'" 108.340 3.000
C2R "C1'" "C2'" "O2'" 109.470 3.000
C2R "C1'" "C2'" "C3'" 111.000 3.000
C2R "H2'" "C2'" "O2'" 109.470 3.000
C2R "H2'" "C2'" "C3'" 108.340 3.000
C2R "O2'" "C2'" "C3'" 109.470 3.000
C2R "C2'" "O2'" H3 109.470 3.000
C2R "C1'" "O4'" "C4'" 111.800 3.000
C2R "O4'" "C4'" "H4'" 109.470 3.000
C2R "O4'" "C4'" "C3'" 109.470 3.000
C2R "O4'" "C4'" "C5'" 109.470 3.000
C2R "H4'" "C4'" "C3'" 108.340 3.000
C2R "H4'" "C4'" "C5'" 108.340 3.000
C2R "C3'" "C4'" "C5'" 111.000 3.000
C2R "C4'" "C3'" "H3'" 108.340 3.000
C2R "C4'" "C3'" "O3'" 109.470 3.000
C2R "C4'" "C3'" "C2'" 111.000 3.000
C2R "H3'" "C3'" "O3'" 109.470 3.000
C2R "H3'" "C3'" "C2'" 108.340 3.000
C2R "O3'" "C3'" "C2'" 109.470 3.000
C2R "C3'" "O3'" H1 109.470 3.000
C2R "C4'" "C5'" "H5'1" 109.470 3.000
C2R "C4'" "C5'" "H5'2" 109.470 3.000
C2R "C4'" "C5'" "O5'" 109.470 3.000
C2R "H5'1" "C5'" "H5'2" 107.900 3.000
C2R "H5'1" "C5'" "O5'" 109.470 3.000
C2R "H5'2" "C5'" "O5'" 109.470 3.000
C2R "C5'" "O5'" PA 120.500 3.000
C2R "O5'" PA O1A 108.200 3.000
C2R "O5'" PA O2A 108.200 3.000
C2R "O5'" PA O3A 108.200 3.000
C2R O1A PA O2A 119.900 3.000
C2R O1A PA O3A 119.900 3.000
C2R O2A PA O3A 119.900 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
C2R var_1 O8 C6 C4 N3 -179.981 20.000 1
C2R CONST_1 C6 C4 C5 N5 0.000 0.000 0
C2R CONST_2 C4 C5 N5 HN51 179.682 0.000 0
C2R CONST_3 C6 C4 N3 C2 180.000 0.000 0
C2R CONST_4 C4 N3 C2 N1 0.000 0.000 0
C2R CONST_5 N3 C2 N1 "C1'" 180.000 0.000 0
C2R CONST_6 C2 N1 C5 C4 0.000 0.000 0
C2R var_2 C2 N1 "C1'" "O4'" 22.039 20.000 1
C2R var_3 N1 "C1'" "C2'" "O2'" -90.000 20.000 3
C2R var_4 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
C2R var_5 "C1'" "C2'" "O2'" H3 -176.189 20.000 1
C2R var_6 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
C2R var_7 "C1'" "O4'" "C4'" "C5'" 150.000 20.000 1
C2R var_8 "O4'" "C4'" "C3'" "O3'" -150.000 20.000 3
C2R var_9 "C4'" "C3'" "O3'" H1 179.997 20.000 1
C2R var_10 "O4'" "C4'" "C5'" "O5'" 66.392 20.000 3
C2R var_11 "C4'" "C5'" "O5'" PA -179.961 20.000 1
C2R var_12 "C5'" "O5'" PA O3A -65.022 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
C2R chir_01 "C2'" "O2'" "C3'" "C1'" positiv
C2R chir_02 "C3'" "C2'" "O3'" "C4'" positiv
C2R chir_03 "C4'" "C3'" "C5'" "O4'" negativ
C2R chir_04 "C1'" "C2'" "O4'" N1 negativ
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
C2R plan-1 N1 0.020
C2R plan-1 "C1'" 0.020
C2R plan-1 C5 0.020
C2R plan-1 C2 0.020
C2R plan-1 C4 0.020
C2R plan-1 N3 0.020
C2R plan-1 N5 0.020
C2R plan-1 C6 0.020
C2R plan-1 H2 0.020
C2R plan-1 HN52 0.020
C2R plan-1 HN51 0.020
C2R plan-2 N5 0.020
C2R plan-2 C5 0.020
C2R plan-2 HN51 0.020
C2R plan-2 HN52 0.020
C2R plan-3 C6 0.020
C2R plan-3 C4 0.020
C2R plan-3 O7 0.020
C2R plan-3 O8 0.020
# ------------------------------------------------------
|
