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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
D4T D4T '. ' non-polymer 39 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D4T
#
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
D4T O4 O O 0.000 0.000 0.000 0.000
D4T C4 C CR6 0.000 -0.916 0.755 0.272
D4T C5 C CR6 0.000 -0.831 1.603 1.404
D4T C5A C CH3 0.000 0.393 1.584 2.282
D4T HCA3 H H 0.000 1.240 1.324 1.701
D4T HCA2 H H 0.000 0.538 2.543 2.707
D4T HCA1 H H 0.000 0.263 0.871 3.054
D4T C6 C CR16 0.000 -1.860 2.430 1.682
D4T H66 H H 0.000 -1.812 3.088 2.541
D4T N3 N NR16 0.000 -2.024 0.787 -0.496
D4T HN3 H H 0.000 -2.097 0.163 -1.325
D4T C2 C CR6 0.000 -3.035 1.622 -0.195
D4T O2 O O 0.000 -4.025 1.642 -0.899
D4T N1 N NR6 0.000 -2.965 2.435 0.875
D4T "C1'" C CH1 0.000 -4.082 3.333 1.177
D4T "H1'C" H H 0.000 -3.907 3.849 2.132
D4T "O4'" O O2 0.000 -5.316 2.592 1.232
D4T "C2'" C C1 0.000 -4.257 4.342 0.065
D4T "H2'C" H H 0.000 -3.465 4.880 -0.428
D4T "C3'" C C1 0.000 -5.540 4.448 -0.197
D4T "H3'C" H H 0.000 -5.979 5.089 -0.944
D4T "C4'" C CH1 0.000 -6.295 3.520 0.727
D4T "H4'C" H H 0.000 -6.741 4.088 1.554
D4T "C5'" C CH2 0.000 -7.382 2.772 -0.047
D4T "H5'1" H H 0.000 -6.918 2.148 -0.814
D4T "H5'2" H H 0.000 -8.052 3.492 -0.521
D4T "O5'" O O2 0.000 -8.126 1.948 0.853
D4T PA P P 0.000 -9.246 1.195 -0.025
D4T O1A O OP -0.500 -8.594 0.468 -1.141
D4T O2A O OP -0.500 -10.198 2.191 -0.572
D4T "O6'" O O2 0.000 -10.041 0.148 0.906
D4T PB P P 0.000 -10.737 -0.917 -0.082
D4T O1B O OP -0.500 -9.765 -1.339 -1.119
D4T O2B O OP -0.500 -11.913 -0.290 -0.733
D4T "O7'" O O2 0.000 -11.213 -2.202 0.763
D4T PC P P 0.000 -11.397 -3.407 -0.287
D4T O1C O OP -0.666 -10.045 -4.006 -0.609
D4T O2C O OP -0.666 -12.288 -4.472 0.315
D4T O3C O OP -0.666 -12.030 -2.880 -1.556
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
D4T O4 n/a C4 START
D4T C4 O4 N3 .
D4T C5 C4 C6 .
D4T C5A C5 HCA1 .
D4T HCA3 C5A . .
D4T HCA2 C5A . .
D4T HCA1 C5A . .
D4T C6 C5 H66 .
D4T H66 C6 . .
D4T N3 C4 C2 .
D4T HN3 N3 . .
D4T C2 N3 N1 .
D4T O2 C2 . .
D4T N1 C2 "C1'" .
D4T "C1'" N1 "C2'" .
D4T "H1'C" "C1'" . .
D4T "O4'" "C1'" . .
D4T "C2'" "C1'" "C3'" .
D4T "H2'C" "C2'" . .
D4T "C3'" "C2'" "C4'" .
D4T "H3'C" "C3'" . .
D4T "C4'" "C3'" "C5'" .
D4T "H4'C" "C4'" . .
D4T "C5'" "C4'" "O5'" .
D4T "H5'1" "C5'" . .
D4T "H5'2" "C5'" . .
D4T "O5'" "C5'" PA .
D4T PA "O5'" "O6'" .
D4T O1A PA . .
D4T O2A PA . .
D4T "O6'" PA PB .
D4T PB "O6'" "O7'" .
D4T O1B PB . .
D4T O2B PB . .
D4T "O7'" PB PC .
D4T PC "O7'" O3C .
D4T O1C PC . .
D4T O2C PC . .
D4T O3C PC . END
D4T "C4'" "O4'" . ADD
D4T 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
D4T O1C PC deloc 1.510 0.020
D4T O2C PC deloc 1.510 0.020
D4T O3C PC deloc 1.510 0.020
D4T PC "O7'" single 1.610 0.020
D4T "O7'" PB single 1.610 0.020
D4T O1B PB deloc 1.510 0.020
D4T O2B PB deloc 1.510 0.020
D4T PB "O6'" single 1.610 0.020
D4T "O6'" PA single 1.610 0.020
D4T O1A PA deloc 1.510 0.020
D4T O2A PA deloc 1.510 0.020
D4T PA "O5'" single 1.610 0.020
D4T "O5'" "C5'" single 1.426 0.020
D4T "C5'" "C4'" single 1.524 0.020
D4T "H5'1" "C5'" single 1.092 0.020
D4T "H5'2" "C5'" single 1.092 0.020
D4T "C4'" "O4'" single 1.426 0.020
D4T "C4'" "C3'" single 1.510 0.020
D4T "H4'C" "C4'" single 1.099 0.020
D4T "O4'" "C1'" single 1.426 0.020
D4T "C1'" N1 single 1.465 0.020
D4T "C2'" "C1'" single 1.510 0.020
D4T "H1'C" "C1'" single 1.099 0.020
D4T N1 C6 single 1.337 0.020
D4T N1 C2 single 1.410 0.020
D4T C6 C5 double 1.390 0.020
D4T H66 C6 single 1.083 0.020
D4T O2 C2 double 1.250 0.020
D4T C2 N3 single 1.337 0.020
D4T N3 C4 single 1.337 0.020
D4T HN3 N3 single 1.040 0.020
D4T C4 O4 double 1.250 0.020
D4T C5 C4 single 1.487 0.020
D4T C5A C5 single 1.506 0.020
D4T HCA1 C5A single 1.059 0.020
D4T HCA2 C5A single 1.059 0.020
D4T HCA3 C5A single 1.059 0.020
D4T "C3'" "C2'" double 1.330 0.020
D4T "H2'C" "C2'" single 1.077 0.020
D4T "H3'C" "C3'" single 1.077 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
D4T O4 C4 C5 120.000 3.000
D4T O4 C4 N3 120.000 3.000
D4T C5 C4 N3 120.000 3.000
D4T C4 C5 C5A 120.000 3.000
D4T C4 C5 C6 120.000 3.000
D4T C5A C5 C6 120.000 3.000
D4T C5 C5A HCA3 109.470 3.000
D4T C5 C5A HCA2 109.470 3.000
D4T C5 C5A HCA1 109.470 3.000
D4T HCA3 C5A HCA2 109.470 3.000
D4T HCA3 C5A HCA1 109.470 3.000
D4T HCA2 C5A HCA1 109.470 3.000
D4T C5 C6 H66 120.000 3.000
D4T C5 C6 N1 120.000 3.000
D4T H66 C6 N1 120.000 3.000
D4T C4 N3 HN3 120.000 3.000
D4T C4 N3 C2 120.000 3.000
D4T HN3 N3 C2 120.000 3.000
D4T N3 C2 O2 120.000 3.000
D4T N3 C2 N1 120.000 3.000
D4T O2 C2 N1 120.000 3.000
D4T C2 N1 "C1'" 120.000 3.000
D4T C2 N1 C6 120.000 3.000
D4T "C1'" N1 C6 120.000 3.000
D4T N1 "C1'" "H1'C" 109.470 3.000
D4T N1 "C1'" "O4'" 109.470 3.000
D4T N1 "C1'" "C2'" 109.500 3.000
D4T "H1'C" "C1'" "O4'" 109.470 3.000
D4T "H1'C" "C1'" "C2'" 108.810 3.000
D4T "O4'" "C1'" "C2'" 109.500 3.000
D4T "C1'" "O4'" "C4'" 111.800 3.000
D4T "C1'" "C2'" "H2'C" 120.000 3.000
D4T "C1'" "C2'" "C3'" 120.000 3.000
D4T "H2'C" "C2'" "C3'" 120.000 3.000
D4T "C2'" "C3'" "H3'C" 120.000 3.000
D4T "C2'" "C3'" "C4'" 120.000 3.000
D4T "H3'C" "C3'" "C4'" 120.000 3.000
D4T "C3'" "C4'" "H4'C" 108.810 3.000
D4T "C3'" "C4'" "C5'" 109.470 3.000
D4T "C3'" "C4'" "O4'" 109.500 3.000
D4T "H4'C" "C4'" "C5'" 108.340 3.000
D4T "H4'C" "C4'" "O4'" 109.470 3.000
D4T "C5'" "C4'" "O4'" 109.470 3.000
D4T "C4'" "C5'" "H5'1" 109.470 3.000
D4T "C4'" "C5'" "H5'2" 109.470 3.000
D4T "C4'" "C5'" "O5'" 109.470 3.000
D4T "H5'1" "C5'" "H5'2" 107.900 3.000
D4T "H5'1" "C5'" "O5'" 109.470 3.000
D4T "H5'2" "C5'" "O5'" 109.470 3.000
D4T "C5'" "O5'" PA 120.500 3.000
D4T "O5'" PA O1A 108.200 3.000
D4T "O5'" PA O2A 108.200 3.000
D4T "O5'" PA "O6'" 102.600 3.000
D4T O1A PA O2A 119.900 3.000
D4T O1A PA "O6'" 108.200 3.000
D4T O2A PA "O6'" 108.200 3.000
D4T PA "O6'" PB 120.500 3.000
D4T "O6'" PB O1B 108.200 3.000
D4T "O6'" PB O2B 108.200 3.000
D4T "O6'" PB "O7'" 102.600 3.000
D4T O1B PB O2B 119.900 3.000
D4T O1B PB "O7'" 108.200 3.000
D4T O2B PB "O7'" 108.200 3.000
D4T PB "O7'" PC 120.500 3.000
D4T "O7'" PC O1C 108.200 3.000
D4T "O7'" PC O2C 108.200 3.000
D4T "O7'" PC O3C 108.200 3.000
D4T O1C PC O2C 119.900 3.000
D4T O1C PC O3C 119.900 3.000
D4T O2C PC O3C 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
D4T CONST_1 O4 C4 C5 C6 180.000 0.000 0
D4T var_1 C4 C5 C5A HCA1 -90.289 20.000 1
D4T CONST_2 C4 C5 C6 N1 0.000 0.000 0
D4T CONST_3 O4 C4 N3 C2 180.000 0.000 0
D4T CONST_4 C4 N3 C2 N1 0.000 0.000 0
D4T CONST_5 N3 C2 N1 "C1'" 180.000 0.000 0
D4T CONST_6 C2 N1 C6 C5 0.000 0.000 0
D4T var_2 C2 N1 "C1'" "C2'" -63.862 20.000 1
D4T var_3 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
D4T var_4 N1 "C1'" "C2'" "C3'" 150.000 20.000 1
D4T var_5 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 1
D4T var_6 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 1
D4T var_7 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
D4T var_8 "C3'" "C4'" "C5'" "O5'" -177.242 20.000 3
D4T var_9 "C4'" "C5'" "O5'" PA 179.994 20.000 1
D4T var_10 "C5'" "O5'" PA "O6'" 175.050 20.000 1
D4T var_11 "O5'" PA "O6'" PB -159.977 20.000 1
D4T var_12 PA "O6'" PB "O7'" 164.974 20.000 1
D4T var_13 "O6'" PB "O7'" PC -160.034 20.000 1
D4T var_14 PB "O7'" PC O3C -39.994 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
D4T chir_01 "C4'" "C5'" "O4'" "C3'" negativ
D4T chir_02 "C1'" "O4'" N1 "C2'" 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
D4T plan-1 N1 0.020
D4T plan-1 "C1'" 0.020
D4T plan-1 C6 0.020
D4T plan-1 C2 0.020
D4T plan-1 N3 0.020
D4T plan-1 C4 0.020
D4T plan-1 C5 0.020
D4T plan-1 H66 0.020
D4T plan-1 O2 0.020
D4T plan-1 HN3 0.020
D4T plan-1 O4 0.020
D4T plan-1 C5A 0.020
D4T plan-2 "C2'" 0.020
D4T plan-2 "C1'" 0.020
D4T plan-2 "C3'" 0.020
D4T plan-2 "H2'C" 0.020
D4T plan-2 "H3'C" 0.020
D4T plan-3 "C3'" 0.020
D4T plan-3 "C4'" 0.020
D4T plan-3 "C2'" 0.020
D4T plan-3 "H3'C" 0.020
D4T plan-3 "H2'C" 0.020
# ------------------------------------------------------
|
