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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
2OT 2OT '. ' DNA 50 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2OT
#
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
2OT OP3 O OP -0.666 0.000 0.000 0.000
2OT P P P 0.000 -0.530 1.416 0.049
2OT OP1 O OP -0.666 0.531 2.491 0.149
2OT OP2 O OP -0.666 -1.420 1.497 -1.172
2OT "O5'" O O2 0.000 -1.575 1.370 1.285
2OT "C5'" C CH2 0.000 -2.598 0.391 1.268
2OT "H5'" H H 0.000 -2.156 -0.607 1.248
2OT "H5''" H H 0.000 -3.226 0.527 0.385
2OT "C4'" C CH1 0.000 -3.444 0.549 2.524
2OT "H4'" H H 0.000 -2.807 0.459 3.415
2OT "C3'" C CH1 0.000 -4.591 -0.451 2.607
2OT "H3'" H H 0.000 -4.330 -1.416 2.151
2OT "C2'" C CH1 0.000 -5.687 0.260 1.843
2OT "H2'" H H 0.000 -5.523 0.146 0.762
2OT "C1'" C CH1 0.000 -5.468 1.707 2.248
2OT "H1'" H H 0.000 -6.026 1.920 3.171
2OT "O4'" O O2 0.000 -4.059 1.855 2.492
2OT N1 N NR6 0.000 -5.864 2.630 1.223
2OT C2 C CR6 0.000 -7.152 3.209 1.216
2OT O2 O O 0.000 -8.013 2.975 2.065
2OT N3 N NR16 0.000 -7.401 4.090 0.157
2OT HN3 H H 0.000 -8.344 4.528 0.129
2OT C4 C CR6 0.000 -6.526 4.441 -0.860
2OT C5 C CR6 0.000 -5.190 3.791 -0.785
2OT C5M C CH3 0.000 -4.190 4.118 -1.847
2OT H73 H H 0.000 -4.589 4.859 -2.488
2OT H72 H H 0.000 -3.304 4.480 -1.394
2OT H71 H H 0.000 -3.972 3.246 -2.404
2OT C6 C CR16 0.000 -4.948 2.948 0.226
2OT H6 H H 0.000 -3.972 2.481 0.271
2OT O4 O O 0.000 -6.811 5.225 -1.761
2OT "O2'" O O2 0.000 -6.974 -0.213 2.186
2OT "CB'" C CH2 0.000 -7.118 -1.603 1.913
2OT "HB'1" H H 0.000 -6.372 -2.167 2.477
2OT "HB'2" H H 0.000 -6.979 -1.785 0.845
2OT "CC'" C CH2 0.000 -8.507 -2.047 2.326
2OT "HC'1" H H 0.000 -8.633 -3.110 2.109
2OT "HC'2" H H 0.000 -9.255 -1.473 1.775
2OT "OD'" O O2 0.000 -8.670 -1.825 3.721
2OT "NE'" N NT 0.000 -10.013 -2.260 4.089
2OT "CG'" C CH3 0.000 -10.077 -2.078 5.535
2OT "HG'3" H H 0.000 -10.375 -2.986 5.991
2OT "HG'2" H H 0.000 -9.123 -1.797 5.896
2OT "HG'1" H H 0.000 -10.780 -1.320 5.763
2OT "CF'" C CH3 0.000 -10.051 -3.677 3.739
2OT "HF'3" H H 0.000 -9.090 -4.098 3.877
2OT "HF'2" H H 0.000 -10.749 -4.174 4.361
2OT "HF'1" H H 0.000 -10.341 -3.781 2.727
2OT "O3'" O OH1 0.000 -4.954 -0.589 3.981
2OT "HO3'" H H 0.000 -4.548 0.157 4.448
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
2OT OP3 n/a P START
2OT P OP3 "O5'" .
2OT OP1 P . .
2OT OP2 P . .
2OT "O5'" P "C5'" .
2OT "C5'" "O5'" "C4'" .
2OT "H5'" "C5'" . .
2OT "H5''" "C5'" . .
2OT "C4'" "C5'" "C3'" .
2OT "H4'" "C4'" . .
2OT "C3'" "C4'" "O3'" .
2OT "H3'" "C3'" . .
2OT "C2'" "C3'" "O2'" .
2OT "H2'" "C2'" . .
2OT "C1'" "C2'" N1 .
2OT "H1'" "C1'" . .
2OT "O4'" "C1'" . .
2OT N1 "C1'" C2 .
2OT C2 N1 N3 .
2OT O2 C2 . .
2OT N3 C2 C4 .
2OT HN3 N3 . .
2OT C4 N3 O4 .
2OT C5 C4 C6 .
2OT C5M C5 H71 .
2OT H73 C5M . .
2OT H72 C5M . .
2OT H71 C5M . .
2OT C6 C5 H6 .
2OT H6 C6 . .
2OT O4 C4 . .
2OT "O2'" "C2'" "CB'" .
2OT "CB'" "O2'" "CC'" .
2OT "HB'1" "CB'" . .
2OT "HB'2" "CB'" . .
2OT "CC'" "CB'" "OD'" .
2OT "HC'1" "CC'" . .
2OT "HC'2" "CC'" . .
2OT "OD'" "CC'" "NE'" .
2OT "NE'" "OD'" "CF'" .
2OT "CG'" "NE'" "HG'1" .
2OT "HG'3" "CG'" . .
2OT "HG'2" "CG'" . .
2OT "HG'1" "CG'" . .
2OT "CF'" "NE'" "HF'1" .
2OT "HF'3" "CF'" . .
2OT "HF'2" "CF'" . .
2OT "HF'1" "CF'" . .
2OT "O3'" "C3'" . END
2OT "HO3'" "O3'" . .
2OT "C4'" "O4'" . ADD
2OT N1 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
2OT OP1 P deloc 1.510 0.020
2OT OP2 P deloc 1.510 0.020
2OT "O5'" P single 1.610 0.020
2OT P OP3 deloc 1.510 0.020
2OT "C5'" "O5'" single 1.426 0.020
2OT "C4'" "C5'" single 1.524 0.020
2OT "H5'" "C5'" single 1.092 0.020
2OT "H5''" "C5'" single 1.092 0.020
2OT "C4'" "O4'" single 1.426 0.020
2OT "C3'" "C4'" single 1.524 0.020
2OT "H4'" "C4'" single 1.099 0.020
2OT "O4'" "C1'" single 1.426 0.020
2OT N1 "C1'" single 1.465 0.020
2OT "C1'" "C2'" single 1.524 0.020
2OT "H1'" "C1'" single 1.099 0.020
2OT N1 C6 single 1.337 0.020
2OT C2 N1 single 1.410 0.020
2OT C6 C5 double 1.390 0.020
2OT H6 C6 single 1.083 0.020
2OT O2 C2 double 1.250 0.020
2OT N3 C2 single 1.337 0.020
2OT C4 N3 single 1.337 0.020
2OT HN3 N3 single 1.040 0.020
2OT O4 C4 double 1.250 0.020
2OT C5 C4 single 1.487 0.020
2OT C5M C5 single 1.506 0.020
2OT H71 C5M single 1.059 0.020
2OT H72 C5M single 1.059 0.020
2OT H73 C5M single 1.059 0.020
2OT "O2'" "C2'" single 1.426 0.020
2OT "C2'" "C3'" single 1.524 0.020
2OT "H2'" "C2'" single 1.099 0.020
2OT "CB'" "O2'" single 1.426 0.020
2OT "CC'" "CB'" single 1.524 0.020
2OT "HB'1" "CB'" single 1.092 0.020
2OT "HB'2" "CB'" single 1.092 0.020
2OT "OD'" "CC'" single 1.426 0.020
2OT "HC'1" "CC'" single 1.092 0.020
2OT "HC'2" "CC'" single 1.092 0.020
2OT "NE'" "OD'" single 1.345 0.020
2OT "CF'" "NE'" single 1.469 0.020
2OT "CG'" "NE'" single 1.469 0.020
2OT "HF'1" "CF'" single 1.059 0.020
2OT "HF'2" "CF'" single 1.059 0.020
2OT "HF'3" "CF'" single 1.059 0.020
2OT "HG'1" "CG'" single 1.059 0.020
2OT "HG'2" "CG'" single 1.059 0.020
2OT "HG'3" "CG'" single 1.059 0.020
2OT "O3'" "C3'" single 1.432 0.020
2OT "H3'" "C3'" single 1.099 0.020
2OT "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
2OT OP3 P OP1 119.900 3.000
2OT OP3 P OP2 119.900 3.000
2OT OP3 P "O5'" 108.200 3.000
2OT OP1 P OP2 119.900 3.000
2OT OP1 P "O5'" 108.200 3.000
2OT OP2 P "O5'" 108.200 3.000
2OT P "O5'" "C5'" 120.500 3.000
2OT "O5'" "C5'" "H5'" 109.470 3.000
2OT "O5'" "C5'" "H5''" 109.470 3.000
2OT "O5'" "C5'" "C4'" 109.470 3.000
2OT "H5'" "C5'" "H5''" 107.900 3.000
2OT "H5'" "C5'" "C4'" 109.470 3.000
2OT "H5''" "C5'" "C4'" 109.470 3.000
2OT "C5'" "C4'" "H4'" 108.340 3.000
2OT "C5'" "C4'" "C3'" 111.000 3.000
2OT "C5'" "C4'" "O4'" 109.470 3.000
2OT "H4'" "C4'" "C3'" 108.340 3.000
2OT "H4'" "C4'" "O4'" 109.470 3.000
2OT "C3'" "C4'" "O4'" 109.470 3.000
2OT "C4'" "C3'" "H3'" 108.340 3.000
2OT "C4'" "C3'" "C2'" 111.000 3.000
2OT "C4'" "C3'" "O3'" 109.470 3.000
2OT "H3'" "C3'" "C2'" 108.340 3.000
2OT "H3'" "C3'" "O3'" 109.470 3.000
2OT "C2'" "C3'" "O3'" 109.470 3.000
2OT "C3'" "C2'" "H2'" 108.340 3.000
2OT "C3'" "C2'" "C1'" 111.000 3.000
2OT "C3'" "C2'" "O2'" 109.470 3.000
2OT "H2'" "C2'" "C1'" 108.340 3.000
2OT "H2'" "C2'" "O2'" 109.470 3.000
2OT "C1'" "C2'" "O2'" 109.470 3.000
2OT "C2'" "C1'" "H1'" 108.340 3.000
2OT "C2'" "C1'" "O4'" 109.470 3.000
2OT "C2'" "C1'" N1 109.470 3.000
2OT "H1'" "C1'" "O4'" 109.470 3.000
2OT "H1'" "C1'" N1 109.470 3.000
2OT "O4'" "C1'" N1 109.470 3.000
2OT "C1'" "O4'" "C4'" 111.800 3.000
2OT "C1'" N1 C2 120.000 3.000
2OT "C1'" N1 C6 120.000 3.000
2OT C2 N1 C6 120.000 3.000
2OT N1 C2 O2 120.000 3.000
2OT N1 C2 N3 120.000 3.000
2OT O2 C2 N3 120.000 3.000
2OT C2 N3 HN3 120.000 3.000
2OT C2 N3 C4 120.000 3.000
2OT HN3 N3 C4 120.000 3.000
2OT N3 C4 C5 120.000 3.000
2OT N3 C4 O4 120.000 3.000
2OT C5 C4 O4 120.000 3.000
2OT C4 C5 C5M 120.000 3.000
2OT C4 C5 C6 120.000 3.000
2OT C5M C5 C6 120.000 3.000
2OT C5 C5M H73 109.470 3.000
2OT C5 C5M H72 109.470 3.000
2OT C5 C5M H71 109.470 3.000
2OT H73 C5M H72 109.470 3.000
2OT H73 C5M H71 109.470 3.000
2OT H72 C5M H71 109.470 3.000
2OT C5 C6 H6 120.000 3.000
2OT C5 C6 N1 120.000 3.000
2OT H6 C6 N1 120.000 3.000
2OT "C2'" "O2'" "CB'" 111.800 3.000
2OT "O2'" "CB'" "HB'1" 109.470 3.000
2OT "O2'" "CB'" "HB'2" 109.470 3.000
2OT "O2'" "CB'" "CC'" 109.470 3.000
2OT "HB'1" "CB'" "HB'2" 107.900 3.000
2OT "HB'1" "CB'" "CC'" 109.470 3.000
2OT "HB'2" "CB'" "CC'" 109.470 3.000
2OT "CB'" "CC'" "HC'1" 109.470 3.000
2OT "CB'" "CC'" "HC'2" 109.470 3.000
2OT "CB'" "CC'" "OD'" 109.470 3.000
2OT "HC'1" "CC'" "HC'2" 107.900 3.000
2OT "HC'1" "CC'" "OD'" 109.470 3.000
2OT "HC'2" "CC'" "OD'" 109.470 3.000
2OT "CC'" "OD'" "NE'" 120.000 3.000
2OT "OD'" "NE'" "CG'" 109.500 3.000
2OT "OD'" "NE'" "CF'" 109.500 3.000
2OT "CG'" "NE'" "CF'" 109.470 3.000
2OT "NE'" "CG'" "HG'3" 109.470 3.000
2OT "NE'" "CG'" "HG'2" 109.470 3.000
2OT "NE'" "CG'" "HG'1" 109.470 3.000
2OT "HG'3" "CG'" "HG'2" 109.470 3.000
2OT "HG'3" "CG'" "HG'1" 109.470 3.000
2OT "HG'2" "CG'" "HG'1" 109.470 3.000
2OT "NE'" "CF'" "HF'3" 109.470 3.000
2OT "NE'" "CF'" "HF'2" 109.470 3.000
2OT "NE'" "CF'" "HF'1" 109.470 3.000
2OT "HF'3" "CF'" "HF'2" 109.470 3.000
2OT "HF'3" "CF'" "HF'1" 109.470 3.000
2OT "HF'2" "CF'" "HF'1" 109.470 3.000
2OT "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
2OT var_1 OP3 P "O5'" "C5'" -54.172 20.000 1
2OT var_2 P "O5'" "C5'" "C4'" -179.986 20.000 1
2OT var_3 "O5'" "C5'" "C4'" "C3'" 179.497 20.000 3
2OT var_4 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
2OT var_5 "C5'" "C4'" "C3'" "O3'" 150.000 20.000 3
2OT var_6 "C4'" "C3'" "C2'" "O2'" -150.000 20.000 3
2OT var_7 "C3'" "C2'" "C1'" N1 150.000 20.000 3
2OT var_8 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
2OT var_9 "C2'" "C1'" N1 C2 94.305 20.000 1
2OT CONST_1 "C1'" N1 C6 C5 180.000 0.000 0
2OT CONST_2 "C1'" N1 C2 N3 180.000 0.000 0
2OT CONST_3 N1 C2 N3 C4 0.000 0.000 0
2OT CONST_4 C2 N3 C4 O4 180.000 0.000 0
2OT CONST_5 N3 C4 C5 C6 0.000 0.000 0
2OT var_10 C4 C5 C5M H71 -115.793 20.000 1
2OT CONST_6 C4 C5 C6 N1 0.000 0.000 0
2OT var_11 "C3'" "C2'" "O2'" "CB'" -59.966 20.000 1
2OT var_12 "C2'" "O2'" "CB'" "CC'" 179.001 20.000 1
2OT var_13 "O2'" "CB'" "CC'" "OD'" -60.850 20.000 3
2OT var_14 "CB'" "CC'" "OD'" "NE'" -179.989 20.000 1
2OT var_15 "CC'" "OD'" "NE'" "CF'" 59.950 20.000 1
2OT var_16 "OD'" "NE'" "CG'" "HG'1" 113.750 20.000 1
2OT var_17 "OD'" "NE'" "CF'" "HF'1" -87.315 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
2OT chir_01 "C4'" "C5'" "O4'" "C3'" negativ
2OT chir_02 "C1'" "O4'" N1 "C2'" negativ
2OT chir_03 "C2'" "C1'" "O2'" "C3'" positiv
2OT chir_04 "NE'" "OD'" "CF'" "CG'" negativ
2OT chir_05 "C3'" "C4'" "C2'" "O3'" 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
2OT plan-1 N1 0.020
2OT plan-1 "C1'" 0.020
2OT plan-1 C6 0.020
2OT plan-1 C2 0.020
2OT plan-1 N3 0.020
2OT plan-1 C4 0.020
2OT plan-1 C5 0.020
2OT plan-1 H6 0.020
2OT plan-1 O2 0.020
2OT plan-1 HN3 0.020
2OT plan-1 O4 0.020
2OT plan-1 C5M 0.020
# ------------------------------------------------------
|
