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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
23T 23T '2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPH' non-polymer 41 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_23T
#
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
23T O3G O OP -0.666 0.000 0.000 0.000
23T PG P P 0.000 -1.072 0.898 0.578
23T O1G O OP -0.666 -0.426 1.989 1.403
23T O2G O OP -0.666 -1.870 1.521 -0.547
23T O3B O O2 0.000 -2.053 0.029 1.514
23T PB P P 0.000 -2.993 -0.833 0.529
23T O1B O OP -0.500 -3.389 0.002 -0.631
23T O2B O OP -0.500 -2.248 -2.022 0.050
23T O3A O O2 0.000 -4.309 -1.308 1.324
23T PA P P 0.000 -5.369 -1.800 0.216
23T O1A O OP -0.500 -5.325 -0.886 -0.952
23T O2A O OP -0.500 -5.026 -3.175 -0.219
23T "O5'" O O2 0.000 -6.850 -1.791 0.848
23T "C5'" C CH2 0.000 -7.753 -2.121 -0.209
23T "H5'1" H H 0.000 -7.505 -3.108 -0.604
23T "H5'2" H H 0.000 -7.666 -1.379 -1.006
23T "C4'" C CH1 0.000 -9.185 -2.129 0.327
23T "H4'" H H 0.000 -9.259 -2.767 1.219
23T "C3'" C CH2 0.000 -10.175 -2.606 -0.766
23T "H3'1" H H 0.000 -10.285 -3.692 -0.797
23T "H3'2" H H 0.000 -9.921 -2.238 -1.762
23T "C2'" C CH2 0.000 -11.505 -1.965 -0.301
23T "H2'1" H H 0.000 -12.123 -2.668 0.261
23T "H2'2" H H 0.000 -12.081 -1.565 -1.139
23T "C1'" C CH1 0.000 -11.067 -0.812 0.621
23T "H1'" H H 0.000 -11.441 -0.986 1.640
23T "O4'" O O2 0.000 -9.629 -0.787 0.626
23T N1 N NR6 0.000 -11.587 0.460 0.110
23T C2 C CR6 0.000 -11.161 0.923 -1.079
23T O2 O O 0.000 -10.350 0.281 -1.717
23T N3 N NR16 0.000 -11.622 2.088 -1.572
23T HN3 H H 0.000 -11.280 2.432 -2.492
23T C4 C CR6 0.000 -12.526 2.809 -0.879
23T O4 O O 0.000 -12.943 3.862 -1.324
23T C5 C CR6 0.000 -12.978 2.334 0.376
23T C5M C CH3 0.000 -13.985 3.124 1.173
23T H5M3 H H 0.000 -14.608 3.670 0.513
23T H5M2 H H 0.000 -14.576 2.462 1.750
23T H5M1 H H 0.000 -13.478 3.796 1.816
23T C6 C CR16 0.000 -12.500 1.163 0.847
23T H6 H H 0.000 -12.837 0.782 1.802
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
23T O3G n/a PG START
23T PG O3G O3B .
23T O1G PG . .
23T O2G PG . .
23T O3B PG PB .
23T PB O3B O3A .
23T O1B PB . .
23T O2B PB . .
23T O3A PB PA .
23T PA O3A "O5'" .
23T O1A PA . .
23T O2A PA . .
23T "O5'" PA "C5'" .
23T "C5'" "O5'" "C4'" .
23T "H5'1" "C5'" . .
23T "H5'2" "C5'" . .
23T "C4'" "C5'" "C3'" .
23T "H4'" "C4'" . .
23T "C3'" "C4'" "C2'" .
23T "H3'1" "C3'" . .
23T "H3'2" "C3'" . .
23T "C2'" "C3'" "C1'" .
23T "H2'1" "C2'" . .
23T "H2'2" "C2'" . .
23T "C1'" "C2'" N1 .
23T "H1'" "C1'" . .
23T "O4'" "C1'" . .
23T N1 "C1'" C2 .
23T C2 N1 N3 .
23T O2 C2 . .
23T N3 C2 C4 .
23T HN3 N3 . .
23T C4 N3 C5 .
23T O4 C4 . .
23T C5 C4 C6 .
23T C5M C5 H5M1 .
23T H5M3 C5M . .
23T H5M2 C5M . .
23T H5M1 C5M . .
23T C6 C5 H6 .
23T H6 C6 . END
23T "C4'" "O4'" . ADD
23T 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
23T O1A PA deloc 1.510 0.020
23T O2A PA deloc 1.510 0.020
23T "O5'" PA single 1.610 0.020
23T PA O3A single 1.610 0.020
23T "C5'" "O5'" single 1.426 0.020
23T "C4'" "C5'" single 1.524 0.020
23T "H5'1" "C5'" single 1.092 0.020
23T "H5'2" "C5'" single 1.092 0.020
23T "C4'" "O4'" single 1.426 0.020
23T "C3'" "C4'" single 1.524 0.020
23T "H4'" "C4'" single 1.099 0.020
23T "O4'" "C1'" single 1.426 0.020
23T N1 "C1'" single 1.465 0.020
23T "C1'" "C2'" single 1.524 0.020
23T "H1'" "C1'" single 1.099 0.020
23T N1 C6 single 1.337 0.020
23T C2 N1 single 1.410 0.020
23T C6 C5 double 1.390 0.020
23T H6 C6 single 1.083 0.020
23T O2 C2 double 1.250 0.020
23T N3 C2 single 1.337 0.020
23T C4 N3 single 1.337 0.020
23T HN3 N3 single 1.040 0.020
23T O4 C4 double 1.250 0.020
23T C5 C4 single 1.487 0.020
23T C5M C5 single 1.506 0.020
23T H5M1 C5M single 1.059 0.020
23T H5M2 C5M single 1.059 0.020
23T H5M3 C5M single 1.059 0.020
23T "C2'" "C3'" single 1.524 0.020
23T "H2'1" "C2'" single 1.092 0.020
23T "H2'2" "C2'" single 1.092 0.020
23T "H3'1" "C3'" single 1.092 0.020
23T "H3'2" "C3'" single 1.092 0.020
23T O3A PB single 1.610 0.020
23T O1B PB deloc 1.510 0.020
23T O2B PB deloc 1.510 0.020
23T PB O3B single 1.610 0.020
23T O3B PG single 1.610 0.020
23T O1G PG deloc 1.510 0.020
23T O2G PG deloc 1.510 0.020
23T PG O3G deloc 1.510 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
23T O3G PG O1G 119.900 3.000
23T O3G PG O2G 119.900 3.000
23T O3G PG O3B 108.200 3.000
23T O1G PG O2G 119.900 3.000
23T O1G PG O3B 108.200 3.000
23T O2G PG O3B 108.200 3.000
23T PG O3B PB 120.500 3.000
23T O3B PB O1B 108.200 3.000
23T O3B PB O2B 108.200 3.000
23T O3B PB O3A 102.600 3.000
23T O1B PB O2B 119.900 3.000
23T O1B PB O3A 108.200 3.000
23T O2B PB O3A 108.200 3.000
23T PB O3A PA 120.500 3.000
23T O3A PA O1A 108.200 3.000
23T O3A PA O2A 108.200 3.000
23T O3A PA "O5'" 102.600 3.000
23T O1A PA O2A 119.900 3.000
23T O1A PA "O5'" 108.200 3.000
23T O2A PA "O5'" 108.200 3.000
23T PA "O5'" "C5'" 120.500 3.000
23T "O5'" "C5'" "H5'1" 109.470 3.000
23T "O5'" "C5'" "H5'2" 109.470 3.000
23T "O5'" "C5'" "C4'" 109.470 3.000
23T "H5'1" "C5'" "H5'2" 107.900 3.000
23T "H5'1" "C5'" "C4'" 109.470 3.000
23T "H5'2" "C5'" "C4'" 109.470 3.000
23T "C5'" "C4'" "H4'" 108.340 3.000
23T "C5'" "C4'" "C3'" 109.470 3.000
23T "C5'" "C4'" "O4'" 109.470 3.000
23T "H4'" "C4'" "C3'" 108.340 3.000
23T "H4'" "C4'" "O4'" 109.470 3.000
23T "C3'" "C4'" "O4'" 109.470 3.000
23T "C4'" "C3'" "H3'1" 109.470 3.000
23T "C4'" "C3'" "H3'2" 109.470 3.000
23T "C4'" "C3'" "C2'" 111.000 3.000
23T "H3'1" "C3'" "H3'2" 107.900 3.000
23T "H3'1" "C3'" "C2'" 109.470 3.000
23T "H3'2" "C3'" "C2'" 109.470 3.000
23T "C3'" "C2'" "H2'1" 109.470 3.000
23T "C3'" "C2'" "H2'2" 109.470 3.000
23T "C3'" "C2'" "C1'" 111.000 3.000
23T "H2'1" "C2'" "H2'2" 107.900 3.000
23T "H2'1" "C2'" "C1'" 109.470 3.000
23T "H2'2" "C2'" "C1'" 109.470 3.000
23T "C2'" "C1'" "H1'" 108.340 3.000
23T "C2'" "C1'" "O4'" 109.470 3.000
23T "C2'" "C1'" N1 109.470 3.000
23T "H1'" "C1'" "O4'" 109.470 3.000
23T "H1'" "C1'" N1 109.470 3.000
23T "O4'" "C1'" N1 109.470 3.000
23T "C1'" "O4'" "C4'" 111.800 3.000
23T "C1'" N1 C2 120.000 3.000
23T "C1'" N1 C6 120.000 3.000
23T C2 N1 C6 120.000 3.000
23T N1 C2 O2 120.000 3.000
23T N1 C2 N3 120.000 3.000
23T O2 C2 N3 120.000 3.000
23T C2 N3 HN3 120.000 3.000
23T C2 N3 C4 120.000 3.000
23T HN3 N3 C4 120.000 3.000
23T N3 C4 O4 120.000 3.000
23T N3 C4 C5 120.000 3.000
23T O4 C4 C5 120.000 3.000
23T C4 C5 C5M 120.000 3.000
23T C4 C5 C6 120.000 3.000
23T C5M C5 C6 120.000 3.000
23T C5 C5M H5M3 109.470 3.000
23T C5 C5M H5M2 109.470 3.000
23T C5 C5M H5M1 109.470 3.000
23T H5M3 C5M H5M2 109.470 3.000
23T H5M3 C5M H5M1 109.470 3.000
23T H5M2 C5M H5M1 109.470 3.000
23T C5 C6 H6 120.000 3.000
23T C5 C6 N1 120.000 3.000
23T H6 C6 N1 120.000 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
23T var_1 O3G PG O3B PB -74.991 20.000 1
23T var_2 PG O3B PB O3A -160.008 20.000 1
23T var_3 O3B PB O3A PA 164.967 20.000 1
23T var_4 PB O3A PA "O5'" -160.014 20.000 1
23T var_5 O3A PA "O5'" "C5'" 175.021 20.000 1
23T var_6 PA "O5'" "C5'" "C4'" -179.987 20.000 1
23T var_7 "O5'" "C5'" "C4'" "C3'" -174.984 20.000 3
23T var_8 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
23T var_9 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
23T var_10 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
23T var_11 "C3'" "C2'" "C1'" N1 120.000 20.000 3
23T var_12 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
23T var_13 "C2'" "C1'" N1 C2 -64.656 20.000 1
23T CONST_1 "C1'" N1 C6 C5 180.000 0.000 0
23T CONST_2 "C1'" N1 C2 N3 180.000 0.000 0
23T CONST_3 N1 C2 N3 C4 0.000 0.000 0
23T CONST_4 C2 N3 C4 C5 0.000 0.000 0
23T CONST_5 N3 C4 C5 C6 0.000 0.000 0
23T var_14 C4 C5 C5M H5M1 -90.307 20.000 1
23T CONST_6 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
23T chir_01 "C4'" "C5'" "O4'" "C3'" negativ
23T 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
23T plan-1 N1 0.020
23T plan-1 "C1'" 0.020
23T plan-1 C6 0.020
23T plan-1 C2 0.020
23T plan-1 N3 0.020
23T plan-1 C4 0.020
23T plan-1 C5 0.020
23T plan-1 H6 0.020
23T plan-1 O2 0.020
23T plan-1 HN3 0.020
23T plan-1 O4 0.020
23T plan-1 C5M 0.020
# ------------------------------------------------------
|
