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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
0AD 0AD '. ' DNA 44 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0AD
#
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
0AD OP3 O OP -0.666 0.000 0.000 0.000
0AD P P P 0.000 -0.741 -0.081 -1.317
0AD OP1 O OP -0.666 -0.040 -1.063 -2.230
0AD OP2 O OP -0.666 -0.765 1.284 -1.967
0AD "O5'" O O2 0.000 -2.251 -0.576 -1.054
0AD "C5'" C CH2 0.000 -3.235 -0.654 -2.086
0AD "H5'1" H H 0.000 -2.893 -1.343 -2.862
0AD "H5'2" H H 0.000 -3.385 0.336 -2.521
0AD "C4'" C CH1 0.000 -4.554 -1.160 -1.497
0AD "H4'" H H 0.000 -4.409 -2.129 -0.999
0AD "C3'" C CH1 0.000 -5.638 -1.267 -2.598
0AD "H3'" H H 0.000 -5.550 -0.441 -3.317
0AD "C2'" C CH2 0.000 -6.946 -1.149 -1.778
0AD "H2'1" H H 0.000 -7.380 -2.126 -1.556
0AD "H2'2" H H 0.000 -7.690 -0.528 -2.282
0AD "C1'" C CH1 0.000 -6.509 -0.469 -0.467
0AD "H1'" H H 0.000 -6.693 -1.142 0.383
0AD "O4'" O O2 0.000 -5.103 -0.192 -0.576
0AD N9 N NR5 0.000 -7.250 0.782 -0.282
0AD C4 C CR56 0.000 -8.487 0.912 0.288
0AD C5 C CR56 0.000 -8.789 2.278 0.250
0AD N7 N NRD5 0.000 -7.742 2.906 -0.340
0AD C8 C CR15 0.000 -6.835 2.027 -0.654
0AD H8 H H 0.000 -5.893 2.251 -1.138
0AD N3 N NRD6 0.000 -9.360 0.056 0.831
0AD C2 C CR6 0.000 -10.505 0.473 1.322
0AD N2 N NH1 0.000 -11.371 -0.444 1.865
0AD H2 H H 0.000 -12.255 -0.139 2.247
0AD C4A C CH2 0.000 -11.013 -1.865 1.889
0AD H4A1 H H 0.000 -10.093 -1.998 2.462
0AD H4A2 H H 0.000 -10.857 -2.218 0.867
0AD C5A C CH2 0.000 -12.142 -2.665 2.541
0AD H5A1 H H 0.000 -13.061 -2.529 1.967
0AD H5A2 H H 0.000 -12.296 -2.309 3.562
0AD C6A C CH3 0.000 -11.768 -4.148 2.566
0AD H19 H H 0.000 -10.875 -4.282 3.122
0AD H18 H H 0.000 -12.549 -4.705 3.018
0AD H17 H H 0.000 -11.619 -4.495 1.575
0AD N1 N NR16 0.000 -10.858 1.788 1.310
0AD H1 H H 0.000 -11.773 2.082 1.708
0AD C6 C CR6 0.000 -10.025 2.714 0.784
0AD O6 O O 0.000 -10.331 3.893 0.767
0AD "O3'" O OH1 0.000 -5.566 -2.531 -3.263
0AD HA H H 0.000 -6.225 -2.646 -3.962
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
0AD OP3 n/a P START
0AD P OP3 "O5'" .
0AD OP1 P . .
0AD OP2 P . .
0AD "O5'" P "C5'" .
0AD "C5'" "O5'" "C4'" .
0AD "H5'1" "C5'" . .
0AD "H5'2" "C5'" . .
0AD "C4'" "C5'" "C3'" .
0AD "H4'" "C4'" . .
0AD "C3'" "C4'" "O3'" .
0AD "H3'" "C3'" . .
0AD "C2'" "C3'" "C1'" .
0AD "H2'1" "C2'" . .
0AD "H2'2" "C2'" . .
0AD "C1'" "C2'" N9 .
0AD "H1'" "C1'" . .
0AD "O4'" "C1'" . .
0AD N9 "C1'" C4 .
0AD C4 N9 N3 .
0AD C5 C4 N7 .
0AD N7 C5 C8 .
0AD C8 N7 H8 .
0AD H8 C8 . .
0AD N3 C4 C2 .
0AD C2 N3 N1 .
0AD N2 C2 C4A .
0AD H2 N2 . .
0AD C4A N2 C5A .
0AD H4A1 C4A . .
0AD H4A2 C4A . .
0AD C5A C4A C6A .
0AD H5A1 C5A . .
0AD H5A2 C5A . .
0AD C6A C5A H17 .
0AD H19 C6A . .
0AD H18 C6A . .
0AD H17 C6A . .
0AD N1 C2 C6 .
0AD H1 N1 . .
0AD C6 N1 O6 .
0AD O6 C6 . .
0AD "O3'" "C3'" . END
0AD HA "O3'" . .
0AD "C4'" "O4'" . ADD
0AD N9 C8 . ADD
0AD 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
0AD OP1 P deloc 1.510 0.020
0AD OP2 P deloc 1.510 0.020
0AD "O5'" P single 1.610 0.020
0AD P OP3 deloc 1.510 0.020
0AD "C5'" "O5'" single 1.426 0.020
0AD "C4'" "C5'" single 1.524 0.020
0AD "H5'1" "C5'" single 1.092 0.020
0AD "H5'2" "C5'" single 1.092 0.020
0AD "C4'" "O4'" single 1.426 0.020
0AD "C3'" "C4'" single 1.524 0.020
0AD "H4'" "C4'" single 1.099 0.020
0AD "O4'" "C1'" single 1.426 0.020
0AD "O3'" "C3'" single 1.432 0.020
0AD "C2'" "C3'" single 1.524 0.020
0AD "H3'" "C3'" single 1.099 0.020
0AD HA "O3'" single 0.967 0.020
0AD "C1'" "C2'" single 1.524 0.020
0AD "H2'1" "C2'" single 1.092 0.020
0AD "H2'2" "C2'" single 1.092 0.020
0AD N9 "C1'" single 1.485 0.020
0AD "H1'" "C1'" single 1.099 0.020
0AD N9 C8 single 1.337 0.020
0AD C4 N9 single 1.337 0.020
0AD C8 N7 double 1.350 0.020
0AD H8 C8 single 1.083 0.020
0AD N7 C5 single 1.350 0.020
0AD C5 C6 single 1.490 0.020
0AD C5 C4 double 1.490 0.020
0AD O6 C6 double 1.250 0.020
0AD C6 N1 single 1.337 0.020
0AD N1 C2 single 1.337 0.020
0AD H1 N1 single 1.040 0.020
0AD N2 C2 single 1.350 0.020
0AD C2 N3 double 1.350 0.020
0AD C4A N2 single 1.450 0.020
0AD H2 N2 single 1.010 0.020
0AD C5A C4A single 1.524 0.020
0AD H4A1 C4A single 1.092 0.020
0AD H4A2 C4A single 1.092 0.020
0AD C6A C5A single 1.513 0.020
0AD H5A1 C5A single 1.092 0.020
0AD H5A2 C5A single 1.092 0.020
0AD N3 C4 single 1.355 0.020
0AD H17 C6A single 1.059 0.020
0AD H18 C6A single 1.059 0.020
0AD H19 C6A single 1.059 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
0AD OP3 P OP1 119.900 3.000
0AD OP3 P OP2 119.900 3.000
0AD OP3 P "O5'" 108.200 3.000
0AD OP1 P OP2 119.900 3.000
0AD OP1 P "O5'" 108.200 3.000
0AD OP2 P "O5'" 108.200 3.000
0AD P "O5'" "C5'" 120.500 3.000
0AD "O5'" "C5'" "H5'1" 109.470 3.000
0AD "O5'" "C5'" "H5'2" 109.470 3.000
0AD "O5'" "C5'" "C4'" 109.470 3.000
0AD "H5'1" "C5'" "H5'2" 107.900 3.000
0AD "H5'1" "C5'" "C4'" 109.470 3.000
0AD "H5'2" "C5'" "C4'" 109.470 3.000
0AD "C5'" "C4'" "H4'" 108.340 3.000
0AD "C5'" "C4'" "C3'" 111.000 3.000
0AD "C5'" "C4'" "O4'" 109.470 3.000
0AD "H4'" "C4'" "C3'" 108.340 3.000
0AD "H4'" "C4'" "O4'" 109.470 3.000
0AD "C3'" "C4'" "O4'" 109.470 3.000
0AD "C4'" "C3'" "H3'" 108.340 3.000
0AD "C4'" "C3'" "C2'" 111.000 3.000
0AD "C4'" "C3'" "O3'" 109.470 3.000
0AD "H3'" "C3'" "C2'" 108.340 3.000
0AD "H3'" "C3'" "O3'" 109.470 3.000
0AD "C2'" "C3'" "O3'" 109.470 3.000
0AD "C3'" "C2'" "H2'1" 109.470 3.000
0AD "C3'" "C2'" "H2'2" 109.470 3.000
0AD "C3'" "C2'" "C1'" 111.000 3.000
0AD "H2'1" "C2'" "H2'2" 107.900 3.000
0AD "H2'1" "C2'" "C1'" 109.470 3.000
0AD "H2'2" "C2'" "C1'" 109.470 3.000
0AD "C2'" "C1'" "H1'" 108.340 3.000
0AD "C2'" "C1'" "O4'" 109.470 3.000
0AD "C2'" "C1'" N9 109.470 3.000
0AD "H1'" "C1'" "O4'" 109.470 3.000
0AD "H1'" "C1'" N9 109.470 3.000
0AD "O4'" "C1'" N9 109.470 3.000
0AD "C1'" "O4'" "C4'" 111.800 3.000
0AD "C1'" N9 C4 126.000 3.000
0AD "C1'" N9 C8 126.000 3.000
0AD C4 N9 C8 108.000 3.000
0AD N9 C4 C5 108.000 3.000
0AD N9 C4 N3 132.000 3.000
0AD C5 C4 N3 120.000 3.000
0AD C4 C5 N7 108.000 3.000
0AD C4 C5 C6 120.000 3.000
0AD N7 C5 C6 132.000 3.000
0AD C5 N7 C8 108.000 3.000
0AD N7 C8 H8 126.000 3.000
0AD N7 C8 N9 108.000 3.000
0AD H8 C8 N9 126.000 3.000
0AD C4 N3 C2 120.000 3.000
0AD N3 C2 N2 120.000 3.000
0AD N3 C2 N1 120.000 3.000
0AD N2 C2 N1 120.000 3.000
0AD C2 N2 H2 120.000 3.000
0AD C2 N2 C4A 120.000 3.000
0AD H2 N2 C4A 118.500 3.000
0AD N2 C4A H4A1 109.470 3.000
0AD N2 C4A H4A2 109.470 3.000
0AD N2 C4A C5A 112.000 3.000
0AD H4A1 C4A H4A2 107.900 3.000
0AD H4A1 C4A C5A 109.470 3.000
0AD H4A2 C4A C5A 109.470 3.000
0AD C4A C5A H5A1 109.470 3.000
0AD C4A C5A H5A2 109.470 3.000
0AD C4A C5A C6A 111.000 3.000
0AD H5A1 C5A H5A2 107.900 3.000
0AD H5A1 C5A C6A 109.470 3.000
0AD H5A2 C5A C6A 109.470 3.000
0AD C5A C6A H19 109.470 3.000
0AD C5A C6A H18 109.470 3.000
0AD C5A C6A H17 109.470 3.000
0AD H19 C6A H18 109.470 3.000
0AD H19 C6A H17 109.470 3.000
0AD H18 C6A H17 109.470 3.000
0AD C2 N1 H1 120.000 3.000
0AD C2 N1 C6 120.000 3.000
0AD H1 N1 C6 120.000 3.000
0AD N1 C6 O6 120.000 3.000
0AD N1 C6 C5 120.000 3.000
0AD O6 C6 C5 120.000 3.000
0AD "C3'" "O3'" HA 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
0AD var_1 OP3 P "O5'" "C5'" 175.012 20.000 1
0AD var_2 P "O5'" "C5'" "C4'" 179.979 20.000 1
0AD var_3 "O5'" "C5'" "C4'" "C3'" -179.482 20.000 3
0AD var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
0AD var_5 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
0AD var_6 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
0AD var_7 "C3'" "C2'" "C1'" N9 120.000 20.000 3
0AD var_8 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
0AD var_9 "C2'" "C1'" N9 C4 85.423 20.000 1
0AD CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
0AD CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
0AD CONST_3 N9 C4 C5 N7 0.000 0.000 0
0AD CONST_4 C4 C5 C6 N1 0.000 0.000 0
0AD CONST_5 C4 C5 N7 C8 0.000 0.000 0
0AD CONST_6 C5 N7 C8 N9 0.000 0.000 0
0AD CONST_7 N9 C4 N3 C2 180.000 0.000 0
0AD CONST_8 C4 N3 C2 N1 0.000 0.000 0
0AD var_10 N3 C2 N2 C4A -0.011 20.000 1
0AD var_11 C2 N2 C4A C5A -179.980 20.000 3
0AD var_12 N2 C4A C5A C6A 179.986 20.000 3
0AD var_13 C4A C5A C6A H17 -60.048 20.000 3
0AD CONST_9 N3 C2 N1 C6 0.000 0.000 0
0AD CONST_10 C2 N1 C6 O6 180.000 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
0AD chir_01 "C4'" "C5'" "O4'" "C3'" negativ
0AD chir_02 "C3'" "C4'" "O3'" "C2'" negativ
0AD chir_03 "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
0AD plan-1 N9 0.020
0AD plan-1 "C1'" 0.020
0AD plan-1 C8 0.020
0AD plan-1 C4 0.020
0AD plan-1 N7 0.020
0AD plan-1 H8 0.020
0AD plan-1 C5 0.020
0AD plan-1 C6 0.020
0AD plan-1 N1 0.020
0AD plan-1 C2 0.020
0AD plan-1 N3 0.020
0AD plan-1 O6 0.020
0AD plan-1 H1 0.020
0AD plan-1 N2 0.020
0AD plan-1 H2 0.020
0AD plan-2 N2 0.020
0AD plan-2 C2 0.020
0AD plan-2 C4A 0.020
0AD plan-2 H2 0.020
# ------------------------------------------------------
|
