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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
2AT 2AT '. ' DNA 42 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2AT
#
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
2AT OP3 O OP -0.666 0.000 0.000 0.000
2AT P P P 0.000 -0.530 1.416 0.049
2AT OP1 O OP -0.666 0.531 2.491 0.149
2AT OP2 O OP -0.666 -1.420 1.497 -1.172
2AT "O5'" O O2 0.000 -1.575 1.370 1.285
2AT "C5'" C CH2 0.000 -2.598 0.391 1.268
2AT "H5'" H H 0.000 -2.156 -0.607 1.248
2AT "H5''" H H 0.000 -3.226 0.527 0.385
2AT "C4'" C CH1 0.000 -3.444 0.549 2.524
2AT "H4'" H H 0.000 -2.807 0.459 3.415
2AT "C3'" C CH1 0.000 -4.591 -0.451 2.607
2AT "H3'" H H 0.000 -4.330 -1.416 2.151
2AT "C2'" C CH1 0.000 -5.687 0.260 1.843
2AT "H2'" H H 0.000 -5.523 0.146 0.762
2AT "O2'" O O2 0.000 -6.974 -0.213 2.186
2AT "CB'" C CH2 0.000 -7.118 -1.603 1.913
2AT "HB'1" H H 0.000 -6.385 -2.171 2.490
2AT "HB'2" H H 0.000 -6.964 -1.789 0.848
2AT "CC'" C C1 0.000 -8.495 -2.027 2.300
2AT "HC'" H H 0.000 -8.794 -1.901 3.327
2AT "CD'" C C2 0.000 -9.381 -2.555 1.448
2AT "HD'2" H H 0.000 -9.121 -2.699 0.409
2AT "HD'1" H H 0.000 -10.365 -2.842 1.791
2AT "C1'" C CH1 0.000 -5.468 1.707 2.248
2AT "H1'" H H 0.000 -6.026 1.920 3.171
2AT "O4'" O O2 0.000 -4.059 1.855 2.492
2AT N1 N NR6 0.000 -5.864 2.630 1.223
2AT C2 C CR6 0.000 -7.152 3.209 1.216
2AT O2 O O 0.000 -8.013 2.975 2.065
2AT N3 N NR16 0.000 -7.401 4.090 0.157
2AT HN3 H H 0.000 -8.344 4.528 0.129
2AT C4 C CR6 0.000 -6.526 4.441 -0.860
2AT C5 C CR6 0.000 -5.190 3.791 -0.785
2AT C5M C CH3 0.000 -4.190 4.118 -1.847
2AT H73 H H 0.000 -4.589 4.859 -2.488
2AT H72 H H 0.000 -3.304 4.480 -1.394
2AT H71 H H 0.000 -3.972 3.246 -2.404
2AT C6 C CR16 0.000 -4.948 2.948 0.226
2AT H6 H H 0.000 -3.972 2.481 0.271
2AT O4 O O 0.000 -6.811 5.225 -1.761
2AT "O3'" O OH1 0.000 -4.954 -0.589 3.981
2AT "HO3'" H H 0.000 -5.505 -1.384 4.040
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
2AT OP3 n/a P START
2AT P OP3 "O5'" .
2AT OP1 P . .
2AT OP2 P . .
2AT "O5'" P "C5'" .
2AT "C5'" "O5'" "C4'" .
2AT "H5'" "C5'" . .
2AT "H5''" "C5'" . .
2AT "C4'" "C5'" "C3'" .
2AT "H4'" "C4'" . .
2AT "C3'" "C4'" "O3'" .
2AT "H3'" "C3'" . .
2AT "C2'" "C3'" "C1'" .
2AT "H2'" "C2'" . .
2AT "O2'" "C2'" "CB'" .
2AT "CB'" "O2'" "CC'" .
2AT "HB'1" "CB'" . .
2AT "HB'2" "CB'" . .
2AT "CC'" "CB'" "CD'" .
2AT "HC'" "CC'" . .
2AT "CD'" "CC'" "HD'1" .
2AT "HD'2" "CD'" . .
2AT "HD'1" "CD'" . .
2AT "C1'" "C2'" N1 .
2AT "H1'" "C1'" . .
2AT "O4'" "C1'" . .
2AT N1 "C1'" C2 .
2AT C2 N1 N3 .
2AT O2 C2 . .
2AT N3 C2 C4 .
2AT HN3 N3 . .
2AT C4 N3 O4 .
2AT C5 C4 C6 .
2AT C5M C5 H71 .
2AT H73 C5M . .
2AT H72 C5M . .
2AT H71 C5M . .
2AT C6 C5 H6 .
2AT H6 C6 . .
2AT O4 C4 . .
2AT "O3'" "C3'" . END
2AT "HO3'" "O3'" . .
2AT "C4'" "O4'" . ADD
2AT 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
2AT OP1 P deloc 1.510 0.020
2AT OP2 P deloc 1.510 0.020
2AT "O5'" P single 1.610 0.020
2AT P OP3 deloc 1.510 0.020
2AT "C5'" "O5'" single 1.426 0.020
2AT "C4'" "C5'" single 1.524 0.020
2AT "H5'" "C5'" single 1.092 0.020
2AT "H5''" "C5'" single 1.092 0.020
2AT "C4'" "O4'" single 1.426 0.020
2AT "C3'" "C4'" single 1.524 0.020
2AT "H4'" "C4'" single 1.099 0.020
2AT "O4'" "C1'" single 1.426 0.020
2AT N1 "C1'" single 1.465 0.020
2AT "C1'" "C2'" single 1.524 0.020
2AT "H1'" "C1'" single 1.099 0.020
2AT N1 C6 single 1.337 0.020
2AT C2 N1 single 1.410 0.020
2AT C6 C5 double 1.390 0.020
2AT H6 C6 single 1.083 0.020
2AT O2 C2 double 1.250 0.020
2AT N3 C2 single 1.337 0.020
2AT C4 N3 single 1.337 0.020
2AT HN3 N3 single 1.040 0.020
2AT O4 C4 double 1.250 0.020
2AT C5 C4 single 1.487 0.020
2AT C5M C5 single 1.506 0.020
2AT H71 C5M single 1.059 0.020
2AT H72 C5M single 1.059 0.020
2AT H73 C5M single 1.059 0.020
2AT "O2'" "C2'" single 1.426 0.020
2AT "C2'" "C3'" single 1.524 0.020
2AT "H2'" "C2'" single 1.099 0.020
2AT "CB'" "O2'" single 1.426 0.020
2AT "CC'" "CB'" single 1.510 0.020
2AT "HB'1" "CB'" single 1.092 0.020
2AT "HB'2" "CB'" single 1.092 0.020
2AT "CD'" "CC'" double 1.320 0.020
2AT "HC'" "CC'" single 1.077 0.020
2AT "HD'1" "CD'" single 1.077 0.020
2AT "HD'2" "CD'" single 1.077 0.020
2AT "O3'" "C3'" single 1.432 0.020
2AT "H3'" "C3'" single 1.099 0.020
2AT "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
2AT OP3 P OP1 119.900 3.000
2AT OP3 P OP2 119.900 3.000
2AT OP3 P "O5'" 108.200 3.000
2AT OP1 P OP2 119.900 3.000
2AT OP1 P "O5'" 108.200 3.000
2AT OP2 P "O5'" 108.200 3.000
2AT P "O5'" "C5'" 120.500 3.000
2AT "O5'" "C5'" "H5'" 109.470 3.000
2AT "O5'" "C5'" "H5''" 109.470 3.000
2AT "O5'" "C5'" "C4'" 109.470 3.000
2AT "H5'" "C5'" "H5''" 107.900 3.000
2AT "H5'" "C5'" "C4'" 109.470 3.000
2AT "H5''" "C5'" "C4'" 109.470 3.000
2AT "C5'" "C4'" "H4'" 108.340 3.000
2AT "C5'" "C4'" "C3'" 111.000 3.000
2AT "C5'" "C4'" "O4'" 109.470 3.000
2AT "H4'" "C4'" "C3'" 108.340 3.000
2AT "H4'" "C4'" "O4'" 109.470 3.000
2AT "C3'" "C4'" "O4'" 109.470 3.000
2AT "C4'" "C3'" "H3'" 108.340 3.000
2AT "C4'" "C3'" "C2'" 111.000 3.000
2AT "C4'" "C3'" "O3'" 109.470 3.000
2AT "H3'" "C3'" "C2'" 108.340 3.000
2AT "H3'" "C3'" "O3'" 109.470 3.000
2AT "C2'" "C3'" "O3'" 109.470 3.000
2AT "C3'" "C2'" "H2'" 108.340 3.000
2AT "C3'" "C2'" "O2'" 109.470 3.000
2AT "C3'" "C2'" "C1'" 111.000 3.000
2AT "H2'" "C2'" "O2'" 109.470 3.000
2AT "H2'" "C2'" "C1'" 108.340 3.000
2AT "O2'" "C2'" "C1'" 109.470 3.000
2AT "C2'" "O2'" "CB'" 111.800 3.000
2AT "O2'" "CB'" "HB'1" 109.470 3.000
2AT "O2'" "CB'" "HB'2" 109.470 3.000
2AT "O2'" "CB'" "CC'" 109.500 3.000
2AT "HB'1" "CB'" "HB'2" 107.900 3.000
2AT "HB'1" "CB'" "CC'" 109.470 3.000
2AT "HB'2" "CB'" "CC'" 109.470 3.000
2AT "CB'" "CC'" "HC'" 120.000 3.000
2AT "CB'" "CC'" "CD'" 120.000 3.000
2AT "HC'" "CC'" "CD'" 120.000 3.000
2AT "CC'" "CD'" "HD'2" 120.000 3.000
2AT "CC'" "CD'" "HD'1" 120.000 3.000
2AT "HD'2" "CD'" "HD'1" 120.000 3.000
2AT "C2'" "C1'" "H1'" 108.340 3.000
2AT "C2'" "C1'" "O4'" 109.470 3.000
2AT "C2'" "C1'" N1 109.470 3.000
2AT "H1'" "C1'" "O4'" 109.470 3.000
2AT "H1'" "C1'" N1 109.470 3.000
2AT "O4'" "C1'" N1 109.470 3.000
2AT "C1'" "O4'" "C4'" 111.800 3.000
2AT "C1'" N1 C2 120.000 3.000
2AT "C1'" N1 C6 120.000 3.000
2AT C2 N1 C6 120.000 3.000
2AT N1 C2 O2 120.000 3.000
2AT N1 C2 N3 120.000 3.000
2AT O2 C2 N3 120.000 3.000
2AT C2 N3 HN3 120.000 3.000
2AT C2 N3 C4 120.000 3.000
2AT HN3 N3 C4 120.000 3.000
2AT N3 C4 C5 120.000 3.000
2AT N3 C4 O4 120.000 3.000
2AT C5 C4 O4 120.000 3.000
2AT C4 C5 C5M 120.000 3.000
2AT C4 C5 C6 120.000 3.000
2AT C5M C5 C6 120.000 3.000
2AT C5 C5M H73 109.470 3.000
2AT C5 C5M H72 109.470 3.000
2AT C5 C5M H71 109.470 3.000
2AT H73 C5M H72 109.470 3.000
2AT H73 C5M H71 109.470 3.000
2AT H72 C5M H71 109.470 3.000
2AT C5 C6 H6 120.000 3.000
2AT C5 C6 N1 120.000 3.000
2AT H6 C6 N1 120.000 3.000
2AT "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
2AT var_1 OP3 P "O5'" "C5'" -54.172 20.000 1
2AT var_2 P "O5'" "C5'" "C4'" -179.986 20.000 1
2AT var_3 "O5'" "C5'" "C4'" "C3'" 179.497 20.000 3
2AT var_4 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
2AT var_5 "C5'" "C4'" "C3'" "O3'" 150.000 20.000 3
2AT var_6 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
2AT var_7 "C3'" "C2'" "O2'" "CB'" -59.966 20.000 1
2AT var_8 "C2'" "O2'" "CB'" "CC'" 179.981 20.000 1
2AT var_9 "O2'" "CB'" "CC'" "CD'" 120.164 20.000 1
2AT CONST_1 "CB'" "CC'" "CD'" "HD'1" -179.999 0.000 0
2AT var_10 "C3'" "C2'" "C1'" N1 150.000 20.000 3
2AT var_11 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
2AT var_12 "C2'" "C1'" N1 C2 94.305 20.000 1
2AT CONST_2 "C1'" N1 C6 C5 180.000 0.000 0
2AT CONST_3 "C1'" N1 C2 N3 180.000 0.000 0
2AT CONST_4 N1 C2 N3 C4 0.000 0.000 0
2AT CONST_5 C2 N3 C4 O4 180.000 0.000 0
2AT CONST_6 N3 C4 C5 C6 0.000 0.000 0
2AT var_13 C4 C5 C5M H71 -115.793 20.000 1
2AT CONST_7 C4 C5 C6 N1 0.000 0.000 0
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
2AT chir_01 "C4'" "C5'" "O4'" "C3'" negativ
2AT chir_02 "C1'" "O4'" N1 "C2'" negativ
2AT chir_03 "C2'" "C1'" "O2'" "C3'" positiv
2AT chir_04 "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
2AT plan-1 N1 0.020
2AT plan-1 "C1'" 0.020
2AT plan-1 C6 0.020
2AT plan-1 C2 0.020
2AT plan-1 N3 0.020
2AT plan-1 C4 0.020
2AT plan-1 C5 0.020
2AT plan-1 H6 0.020
2AT plan-1 O2 0.020
2AT plan-1 HN3 0.020
2AT plan-1 O4 0.020
2AT plan-1 C5M 0.020
2AT plan-2 "CC'" 0.020
2AT plan-2 "CB'" 0.020
2AT plan-2 "CD'" 0.020
2AT plan-2 "HC'" 0.020
2AT plan-2 "HD'1" 0.020
2AT plan-2 "HD'2" 0.020
# ------------------------------------------------------
|
