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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
2ST 2ST '. ' DNA 38 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2ST
#
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
2ST OP3 O OP -0.666 0.000 0.000 0.000
2ST P P P 0.000 0.513 0.784 -1.188
2ST OP1 O OP -0.666 0.066 -0.022 -2.389
2ST OP2 O OP -0.666 1.965 1.164 -0.999
2ST "O5'" O O2 0.000 -0.333 2.132 -1.183
2ST "C5'" C CH2 0.000 -1.728 2.090 -1.410
2ST "H5'" H H 0.000 -2.183 1.395 -0.702
2ST "H5''" H H 0.000 -1.913 1.742 -2.429
2ST "C4'" C CH1 0.000 -2.329 3.459 -1.229
2ST "H4'" H H 0.000 -3.392 3.445 -1.508
2ST "O4'" O O2 0.000 -2.186 3.811 0.164
2ST "C1'" C CH1 0.000 -2.148 5.251 0.275
2ST "H1'" H H 0.000 -2.957 5.654 0.900
2ST N1 N NR6 0.000 -0.785 5.508 0.847
2ST C2 C CR6 0.000 -0.630 6.752 1.445
2ST O2 O O 0.000 -1.522 7.584 1.442
2ST N3 N NR16 0.000 0.590 7.013 2.015
2ST HN3 H H 0.000 0.690 7.936 2.484
2ST C4 C CR6 0.000 1.705 6.191 2.039
2ST C5 C CR6 0.000 1.526 4.873 1.345
2ST C5A C CH3 0.000 2.685 3.917 1.290
2ST H5A3 H H 0.000 3.520 4.346 1.781
2ST H5A2 H H 0.000 2.418 3.013 1.772
2ST H5A1 H H 0.000 2.932 3.719 0.280
2ST C6 C CR16 0.000 0.270 4.606 0.789
2ST H6 H H 0.000 0.113 3.656 0.293
2ST O4 O O 0.000 2.724 6.560 2.604
2ST "C3'" C CH1 0.000 -1.627 4.615 -1.908
2ST "H3'" H H 0.000 -0.538 4.528 -1.796
2ST "C2'" C CH1 0.000 -2.154 5.803 -1.121
2ST "H2'" H H 0.000 -1.530 6.701 -1.231
2ST SE SE SE 0.000 -4.142 6.149 -1.530
2ST "CA'" C CH3 0.000 -4.356 7.893 -0.663
2ST "HA'3" H H 0.000 -3.768 8.613 -1.170
2ST "HA'2" H H 0.000 -5.374 8.180 -0.697
2ST "HA'1" H H 0.000 -4.041 7.826 0.345
2ST "O3'" O OH1 0.000 -1.968 4.770 -3.224
2ST "HO3'" H H 0.000 -2.638 5.440 -3.301
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
2ST OP3 n/a P START
2ST P OP3 "O5'" .
2ST OP1 P . .
2ST OP2 P . .
2ST "O5'" P "C5'" .
2ST "C5'" "O5'" "C4'" .
2ST "H5'" "C5'" . .
2ST "H5''" "C5'" . .
2ST "C4'" "C5'" "C3'" .
2ST "H4'" "C4'" . .
2ST "O4'" "C4'" "C1'" .
2ST "C1'" "O4'" N1 .
2ST "H1'" "C1'" . .
2ST N1 "C1'" C2 .
2ST C2 N1 N3 .
2ST O2 C2 . .
2ST N3 C2 C4 .
2ST HN3 N3 . .
2ST C4 N3 O4 .
2ST C5 C4 C6 .
2ST C5A C5 H5A1 .
2ST H5A3 C5A . .
2ST H5A2 C5A . .
2ST H5A1 C5A . .
2ST C6 C5 H6 .
2ST H6 C6 . .
2ST O4 C4 . .
2ST "C3'" "C4'" "O3'" .
2ST "H3'" "C3'" . .
2ST "C2'" "C3'" SE .
2ST "H2'" "C2'" . .
2ST SE "C2'" "CA'" .
2ST "CA'" SE "HA'1" .
2ST "HA'3" "CA'" . .
2ST "HA'2" "CA'" . .
2ST "HA'1" "CA'" . .
2ST "O3'" "C3'" . END
2ST "HO3'" "O3'" . .
2ST N1 C6 . ADD
2ST "C2'" "C1'" . 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
2ST P OP3 deloc 1.510 0.020
2ST OP1 P deloc 1.510 0.020
2ST OP2 P deloc 1.510 0.020
2ST "O5'" P single 1.610 0.020
2ST "C5'" "O5'" single 1.426 0.020
2ST N1 C6 single 1.337 0.020
2ST C2 N1 single 1.410 0.020
2ST N1 "C1'" single 1.465 0.020
2ST C6 C5 double 1.390 0.020
2ST H6 C6 single 1.083 0.020
2ST O2 C2 double 1.250 0.020
2ST N3 C2 single 1.337 0.020
2ST C4 N3 single 1.337 0.020
2ST HN3 N3 single 1.040 0.020
2ST O4 C4 double 1.250 0.020
2ST C5 C4 single 1.487 0.020
2ST C5A C5 single 1.506 0.020
2ST H5A1 C5A single 1.059 0.020
2ST H5A2 C5A single 1.059 0.020
2ST H5A3 C5A single 1.059 0.020
2ST "C2'" "C1'" single 1.524 0.020
2ST "C2'" "C3'" single 1.524 0.020
2ST SE "C2'" single 1.970 0.020
2ST "H2'" "C2'" single 1.099 0.020
2ST "C4'" "C5'" single 1.524 0.020
2ST "H5'" "C5'" single 1.092 0.020
2ST "H5''" "C5'" single 1.092 0.020
2ST "O4'" "C4'" single 1.426 0.020
2ST "C3'" "C4'" single 1.524 0.020
2ST "H4'" "C4'" single 1.099 0.020
2ST "C1'" "O4'" single 1.426 0.020
2ST "H1'" "C1'" single 1.099 0.020
2ST "O3'" "C3'" single 1.432 0.020
2ST "H3'" "C3'" single 1.099 0.020
2ST "CA'" SE single 1.970 0.020
2ST "HA'1" "CA'" single 1.059 0.020
2ST "HA'2" "CA'" single 1.059 0.020
2ST "HA'3" "CA'" single 1.059 0.020
2ST "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
2ST OP3 P OP1 119.900 3.000
2ST OP3 P OP2 119.900 3.000
2ST OP3 P "O5'" 108.200 3.000
2ST OP1 P OP2 119.900 3.000
2ST OP1 P "O5'" 108.200 3.000
2ST OP2 P "O5'" 108.200 3.000
2ST P "O5'" "C5'" 120.500 3.000
2ST "O5'" "C5'" "H5'" 109.470 3.000
2ST "O5'" "C5'" "H5''" 109.470 3.000
2ST "O5'" "C5'" "C4'" 109.470 3.000
2ST "H5'" "C5'" "H5''" 107.900 3.000
2ST "H5'" "C5'" "C4'" 109.470 3.000
2ST "H5''" "C5'" "C4'" 109.470 3.000
2ST "C5'" "C4'" "H4'" 108.340 3.000
2ST "C5'" "C4'" "O4'" 109.470 3.000
2ST "C5'" "C4'" "C3'" 111.000 3.000
2ST "H4'" "C4'" "O4'" 109.470 3.000
2ST "H4'" "C4'" "C3'" 108.340 3.000
2ST "O4'" "C4'" "C3'" 109.470 3.000
2ST "C4'" "O4'" "C1'" 111.800 3.000
2ST "O4'" "C1'" "H1'" 109.470 3.000
2ST "O4'" "C1'" N1 109.470 3.000
2ST "O4'" "C1'" "C2'" 109.470 3.000
2ST "H1'" "C1'" N1 109.470 3.000
2ST "H1'" "C1'" "C2'" 108.340 3.000
2ST N1 "C1'" "C2'" 109.470 3.000
2ST "C1'" N1 C2 120.000 3.000
2ST "C1'" N1 C6 120.000 3.000
2ST C2 N1 C6 120.000 3.000
2ST N1 C2 O2 120.000 3.000
2ST N1 C2 N3 120.000 3.000
2ST O2 C2 N3 120.000 3.000
2ST C2 N3 HN3 120.000 3.000
2ST C2 N3 C4 120.000 3.000
2ST HN3 N3 C4 120.000 3.000
2ST N3 C4 C5 120.000 3.000
2ST N3 C4 O4 120.000 3.000
2ST C5 C4 O4 120.000 3.000
2ST C4 C5 C5A 120.000 3.000
2ST C4 C5 C6 120.000 3.000
2ST C5A C5 C6 120.000 3.000
2ST C5 C5A H5A3 109.470 3.000
2ST C5 C5A H5A2 109.470 3.000
2ST C5 C5A H5A1 109.470 3.000
2ST H5A3 C5A H5A2 109.470 3.000
2ST H5A3 C5A H5A1 109.470 3.000
2ST H5A2 C5A H5A1 109.470 3.000
2ST C5 C6 H6 120.000 3.000
2ST C5 C6 N1 120.000 3.000
2ST H6 C6 N1 120.000 3.000
2ST "C4'" "C3'" "H3'" 108.340 3.000
2ST "C4'" "C3'" "C2'" 111.000 3.000
2ST "C4'" "C3'" "O3'" 109.470 3.000
2ST "H3'" "C3'" "C2'" 108.340 3.000
2ST "H3'" "C3'" "O3'" 109.470 3.000
2ST "C2'" "C3'" "O3'" 109.470 3.000
2ST "C3'" "C2'" "H2'" 108.340 3.000
2ST "C3'" "C2'" SE 109.500 3.000
2ST "C3'" "C2'" "C1'" 111.000 3.000
2ST "H2'" "C2'" SE 109.500 3.000
2ST "H2'" "C2'" "C1'" 108.340 3.000
2ST SE "C2'" "C1'" 109.500 3.000
2ST "C2'" SE "CA'" 98.000 3.000
2ST SE "CA'" "HA'3" 109.500 3.000
2ST SE "CA'" "HA'2" 109.500 3.000
2ST SE "CA'" "HA'1" 109.500 3.000
2ST "HA'3" "CA'" "HA'2" 109.470 3.000
2ST "HA'3" "CA'" "HA'1" 109.470 3.000
2ST "HA'2" "CA'" "HA'1" 109.470 3.000
2ST "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
2ST var_1 OP3 P "O5'" "C5'" -65.225 20.000 1
2ST var_2 P "O5'" "C5'" "C4'" 174.624 20.000 1
2ST var_3 "O5'" "C5'" "C4'" "C3'" 47.268 20.000 3
2ST var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
2ST var_5 "C4'" "O4'" "C1'" N1 -120.000 20.000 1
2ST var_6 "O4'" "C1'" N1 C2 -160.630 20.000 1
2ST CONST_1 "C1'" N1 C6 C5 180.000 0.000 0
2ST CONST_2 "C1'" N1 C2 N3 180.000 0.000 0
2ST CONST_3 N1 C2 N3 C4 0.000 0.000 0
2ST CONST_4 C2 N3 C4 O4 180.000 0.000 0
2ST CONST_5 N3 C4 C5 C6 0.000 0.000 0
2ST var_7 C4 C5 C5A H5A1 -120.311 20.000 1
2ST CONST_6 C4 C5 C6 N1 0.000 0.000 0
2ST var_8 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
2ST var_9 "C4'" "C3'" "C2'" SE -60.000 20.000 3
2ST var_10 "C3'" "C2'" "C1'" "O4'" -30.000 20.000 3
2ST var_11 "C3'" "C2'" SE "CA'" -169.224 20.000 1
2ST var_12 "C2'" SE "CA'" "HA'1" -54.298 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
2ST chir_01 "C2'" "C1'" "C3'" SE negativ
2ST chir_02 "C4'" "C5'" "O4'" "C3'" negativ
2ST chir_03 "C1'" N1 "C2'" "O4'" negativ
2ST chir_04 "C3'" "C2'" "C4'" "O3'" 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
2ST plan-1 N1 0.020
2ST plan-1 C6 0.020
2ST plan-1 C2 0.020
2ST plan-1 "C1'" 0.020
2ST plan-1 N3 0.020
2ST plan-1 C4 0.020
2ST plan-1 C5 0.020
2ST plan-1 H6 0.020
2ST plan-1 O2 0.020
2ST plan-1 HN3 0.020
2ST plan-1 O4 0.020
2ST plan-1 C5A 0.020
# ------------------------------------------------------
|
