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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
DAU DAU '2'DEOXY-THYMIDINE-5'-DIPHOSPHO-ALPHA' non-polymer 60 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DAU
#
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
DAU O41 O O 0.000 0.000 0.000 0.000
DAU C41 C CR6 0.000 -1.018 0.360 -0.562
DAU C51 C CR6 0.000 -1.214 1.724 -0.882
DAU C5A C CH3 0.000 -0.163 2.748 -0.534
DAU H5A3 H H 0.000 0.179 3.218 -1.419
DAU H5A2 H H 0.000 -0.579 3.475 0.114
DAU H5A1 H H 0.000 0.650 2.270 -0.052
DAU C61 C CR16 0.000 -2.352 2.097 -1.506
DAU H61C H H 0.000 -2.517 3.136 -1.761
DAU N31 N NR16 0.000 -1.974 -0.537 -0.880
DAU H31N H H 0.000 -1.841 -1.541 -0.643
DAU C21 C CR6 0.000 -3.099 -0.139 -1.501
DAU O21 O O 0.000 -3.950 -0.959 -1.785
DAU N11 N NR6 0.000 -3.295 1.155 -1.814
DAU C1' C CH1 0.000 -4.530 1.559 -2.490
DAU H1'C H H 0.000 -4.527 2.645 -2.656
DAU O4' O O2 0.000 -5.667 1.189 -1.693
DAU C2' C CH2 0.000 -4.652 0.823 -3.839
DAU HC21 H H 0.000 -3.836 0.115 -3.995
DAU HC22 H H 0.000 -4.697 1.516 -4.681
DAU C3' C CH1 0.000 -5.990 0.054 -3.731
DAU H3'C H H 0.000 -5.819 -0.990 -3.431
DAU O3' O OH1 0.000 -6.716 0.118 -4.960
DAU H3'O H H 0.000 -6.196 -0.298 -5.662
DAU C4' C CH1 0.000 -6.725 0.835 -2.612
DAU H4'C H H 0.000 -7.200 1.738 -3.021
DAU C5' C CH2 0.000 -7.764 -0.054 -1.927
DAU HC51 H H 0.000 -7.267 -0.920 -1.486
DAU HC52 H H 0.000 -8.496 -0.392 -2.664
DAU O5' O O2 0.000 -8.427 0.688 -0.902
DAU P P P 0.000 -9.500 -0.302 -0.227
DAU O1P O OP -0.500 -8.796 -1.475 0.344
DAU O2P O OP -0.500 -10.467 -0.758 -1.255
DAU OPP O O2 0.000 -10.286 0.474 0.942
DAU P2 P P 0.000 -11.337 -0.570 1.571
DAU O3P O OP -0.500 -10.605 -1.740 2.116
DAU O4P O OP -0.500 -12.275 -1.023 0.516
DAU O1 O O2 0.000 -12.163 0.143 2.753
DAU C1 C CH1 0.000 -13.074 -0.829 3.268
DAU HC1 H H 0.000 -13.356 -1.526 2.466
DAU O5 O O2 0.000 -12.448 -1.553 4.324
DAU C2 C CH1 0.000 -14.327 -0.127 3.795
DAU HC2 H H 0.000 -15.018 -0.872 4.212
DAU O2 O OH1 0.000 -14.967 0.573 2.726
DAU HO2 H H 0.000 -15.222 -0.055 2.037
DAU C3 C CH1 0.000 -13.922 0.865 4.887
DAU HC3 H H 0.000 -13.315 1.669 4.448
DAU O3 O OH1 0.000 -15.091 1.421 5.493
DAU HO3 H H 0.000 -15.607 1.891 4.824
DAU C4 C CH1 0.000 -13.101 0.119 5.945
DAU HC4 H H 0.000 -13.739 -0.615 6.456
DAU O4 O OH1 0.000 -12.586 1.051 6.898
DAU HO4 H H 0.000 -13.320 1.507 7.332
DAU C5 C CH1 0.000 -11.939 -0.602 5.257
DAU HC5 H H 0.000 -11.316 0.132 4.728
DAU C6 C CH2 0.000 -11.095 -1.322 6.310
DAU HC61 H H 0.000 -11.715 -2.052 6.835
DAU HC62 H H 0.000 -10.707 -0.594 7.025
DAU O6 O OH1 0.000 -10.006 -1.991 5.671
DAU HO6 H H 0.000 -9.473 -2.446 6.337
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
DAU O41 n/a C41 START
DAU C41 O41 N31 .
DAU C51 C41 C61 .
DAU C5A C51 H5A1 .
DAU H5A3 C5A . .
DAU H5A2 C5A . .
DAU H5A1 C5A . .
DAU C61 C51 H61C .
DAU H61C C61 . .
DAU N31 C41 C21 .
DAU H31N N31 . .
DAU C21 N31 N11 .
DAU O21 C21 . .
DAU N11 C21 C1' .
DAU C1' N11 C2' .
DAU H1'C C1' . .
DAU O4' C1' . .
DAU C2' C1' C3' .
DAU HC21 C2' . .
DAU HC22 C2' . .
DAU C3' C2' C4' .
DAU H3'C C3' . .
DAU O3' C3' H3'O .
DAU H3'O O3' . .
DAU C4' C3' C5' .
DAU H4'C C4' . .
DAU C5' C4' O5' .
DAU HC51 C5' . .
DAU HC52 C5' . .
DAU O5' C5' P .
DAU P O5' OPP .
DAU O1P P . .
DAU O2P P . .
DAU OPP P P2 .
DAU P2 OPP O1 .
DAU O3P P2 . .
DAU O4P P2 . .
DAU O1 P2 C1 .
DAU C1 O1 C2 .
DAU HC1 C1 . .
DAU O5 C1 . .
DAU C2 C1 C3 .
DAU HC2 C2 . .
DAU O2 C2 HO2 .
DAU HO2 O2 . .
DAU C3 C2 C4 .
DAU HC3 C3 . .
DAU O3 C3 HO3 .
DAU HO3 O3 . .
DAU C4 C3 C5 .
DAU HC4 C4 . .
DAU O4 C4 HO4 .
DAU HO4 O4 . .
DAU C5 C4 C6 .
DAU HC5 C5 . .
DAU C6 C5 O6 .
DAU HC61 C6 . .
DAU HC62 C6 . .
DAU O6 C6 HO6 .
DAU HO6 O6 . END
DAU C5 O5 . ADD
DAU C4' O4' . ADD
DAU N11 C61 . 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
DAU O6 C6 single 1.432 0.020
DAU HO6 O6 single 0.967 0.020
DAU C6 C5 single 1.524 0.020
DAU HC61 C6 single 1.092 0.020
DAU HC62 C6 single 1.092 0.020
DAU C5 O5 single 1.426 0.020
DAU C5 C4 single 1.524 0.020
DAU HC5 C5 single 1.099 0.020
DAU O5 C1 single 1.426 0.020
DAU O4 C4 single 1.432 0.020
DAU C4 C3 single 1.524 0.020
DAU HC4 C4 single 1.099 0.020
DAU HO4 O4 single 0.967 0.020
DAU O3 C3 single 1.432 0.020
DAU C3 C2 single 1.524 0.020
DAU HC3 C3 single 1.099 0.020
DAU HO3 O3 single 0.967 0.020
DAU O2 C2 single 1.432 0.020
DAU C2 C1 single 1.524 0.020
DAU HC2 C2 single 1.099 0.020
DAU HO2 O2 single 0.967 0.020
DAU C1 O1 single 1.426 0.020
DAU HC1 C1 single 1.099 0.020
DAU O1 P2 single 1.610 0.020
DAU O3P P2 deloc 1.510 0.020
DAU O4P P2 deloc 1.510 0.020
DAU P2 OPP single 1.610 0.020
DAU OPP P single 1.610 0.020
DAU O1P P deloc 1.510 0.020
DAU O2P P deloc 1.510 0.020
DAU P O5' single 1.610 0.020
DAU O5' C5' single 1.426 0.020
DAU C5' C4' single 1.524 0.020
DAU HC51 C5' single 1.092 0.020
DAU HC52 C5' single 1.092 0.020
DAU C4' O4' single 1.426 0.020
DAU C4' C3' single 1.524 0.020
DAU H4'C C4' single 1.099 0.020
DAU O4' C1' single 1.426 0.020
DAU O3' C3' single 1.432 0.020
DAU C3' C2' single 1.524 0.020
DAU H3'C C3' single 1.099 0.020
DAU H3'O O3' single 0.967 0.020
DAU C2' C1' single 1.524 0.020
DAU HC21 C2' single 1.092 0.020
DAU HC22 C2' single 1.092 0.020
DAU C1' N11 single 1.465 0.020
DAU H1'C C1' single 1.099 0.020
DAU N11 C61 single 1.337 0.020
DAU N11 C21 single 1.410 0.020
DAU C61 C51 double 1.390 0.020
DAU H61C C61 single 1.083 0.020
DAU C5A C51 single 1.506 0.020
DAU C51 C41 single 1.487 0.020
DAU H5A1 C5A single 1.059 0.020
DAU H5A2 C5A single 1.059 0.020
DAU H5A3 C5A single 1.059 0.020
DAU O21 C21 double 1.250 0.020
DAU C21 N31 single 1.337 0.020
DAU N31 C41 single 1.337 0.020
DAU H31N N31 single 1.040 0.020
DAU C41 O41 double 1.250 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
DAU O41 C41 C51 120.000 3.000
DAU O41 C41 N31 120.000 3.000
DAU C51 C41 N31 120.000 3.000
DAU C41 C51 C5A 120.000 3.000
DAU C41 C51 C61 120.000 3.000
DAU C5A C51 C61 120.000 3.000
DAU C51 C5A H5A3 109.470 3.000
DAU C51 C5A H5A2 109.470 3.000
DAU C51 C5A H5A1 109.470 3.000
DAU H5A3 C5A H5A2 109.470 3.000
DAU H5A3 C5A H5A1 109.470 3.000
DAU H5A2 C5A H5A1 109.470 3.000
DAU C51 C61 H61C 120.000 3.000
DAU C51 C61 N11 120.000 3.000
DAU H61C C61 N11 120.000 3.000
DAU C41 N31 H31N 120.000 3.000
DAU C41 N31 C21 120.000 3.000
DAU H31N N31 C21 120.000 3.000
DAU N31 C21 O21 120.000 3.000
DAU N31 C21 N11 120.000 3.000
DAU O21 C21 N11 120.000 3.000
DAU C21 N11 C1' 120.000 3.000
DAU C21 N11 C61 120.000 3.000
DAU C1' N11 C61 120.000 3.000
DAU N11 C1' H1'C 109.470 3.000
DAU N11 C1' O4' 109.470 3.000
DAU N11 C1' C2' 109.470 3.000
DAU H1'C C1' O4' 109.470 3.000
DAU H1'C C1' C2' 108.340 3.000
DAU O4' C1' C2' 109.470 3.000
DAU C1' O4' C4' 111.800 3.000
DAU C1' C2' HC21 109.470 3.000
DAU C1' C2' HC22 109.470 3.000
DAU C1' C2' C3' 111.000 3.000
DAU HC21 C2' HC22 107.900 3.000
DAU HC21 C2' C3' 109.470 3.000
DAU HC22 C2' C3' 109.470 3.000
DAU C2' C3' H3'C 108.340 3.000
DAU C2' C3' O3' 109.470 3.000
DAU C2' C3' C4' 111.000 3.000
DAU H3'C C3' O3' 109.470 3.000
DAU H3'C C3' C4' 108.340 3.000
DAU O3' C3' C4' 109.470 3.000
DAU C3' O3' H3'O 109.470 3.000
DAU C3' C4' H4'C 108.340 3.000
DAU C3' C4' C5' 111.000 3.000
DAU C3' C4' O4' 109.470 3.000
DAU H4'C C4' C5' 108.340 3.000
DAU H4'C C4' O4' 109.470 3.000
DAU C5' C4' O4' 109.470 3.000
DAU C4' C5' HC51 109.470 3.000
DAU C4' C5' HC52 109.470 3.000
DAU C4' C5' O5' 109.470 3.000
DAU HC51 C5' HC52 107.900 3.000
DAU HC51 C5' O5' 109.470 3.000
DAU HC52 C5' O5' 109.470 3.000
DAU C5' O5' P 120.500 3.000
DAU O5' P O1P 108.200 3.000
DAU O5' P O2P 108.200 3.000
DAU O5' P OPP 102.600 3.000
DAU O1P P O2P 119.900 3.000
DAU O1P P OPP 108.200 3.000
DAU O2P P OPP 108.200 3.000
DAU P OPP P2 120.500 3.000
DAU OPP P2 O3P 108.200 3.000
DAU OPP P2 O4P 108.200 3.000
DAU OPP P2 O1 102.600 3.000
DAU O3P P2 O4P 119.900 3.000
DAU O3P P2 O1 108.200 3.000
DAU O4P P2 O1 108.200 3.000
DAU P2 O1 C1 120.500 3.000
DAU O1 C1 HC1 109.470 3.000
DAU O1 C1 O5 109.470 3.000
DAU O1 C1 C2 109.470 3.000
DAU HC1 C1 O5 109.470 3.000
DAU HC1 C1 C2 108.340 3.000
DAU O5 C1 C2 109.470 3.000
DAU C1 O5 C5 111.800 3.000
DAU C1 C2 HC2 108.340 3.000
DAU C1 C2 O2 109.470 3.000
DAU C1 C2 C3 111.000 3.000
DAU HC2 C2 O2 109.470 3.000
DAU HC2 C2 C3 108.340 3.000
DAU O2 C2 C3 109.470 3.000
DAU C2 O2 HO2 109.470 3.000
DAU C2 C3 HC3 108.340 3.000
DAU C2 C3 O3 109.470 3.000
DAU C2 C3 C4 111.000 3.000
DAU HC3 C3 O3 109.470 3.000
DAU HC3 C3 C4 108.340 3.000
DAU O3 C3 C4 109.470 3.000
DAU C3 O3 HO3 109.470 3.000
DAU C3 C4 HC4 108.340 3.000
DAU C3 C4 O4 109.470 3.000
DAU C3 C4 C5 111.000 3.000
DAU HC4 C4 O4 109.470 3.000
DAU HC4 C4 C5 108.340 3.000
DAU O4 C4 C5 109.470 3.000
DAU C4 O4 HO4 109.470 3.000
DAU C4 C5 HC5 108.340 3.000
DAU C4 C5 C6 111.000 3.000
DAU C4 C5 O5 109.470 3.000
DAU HC5 C5 C6 108.340 3.000
DAU HC5 C5 O5 109.470 3.000
DAU C6 C5 O5 109.470 3.000
DAU C5 C6 HC61 109.470 3.000
DAU C5 C6 HC62 109.470 3.000
DAU C5 C6 O6 109.470 3.000
DAU HC61 C6 HC62 107.900 3.000
DAU HC61 C6 O6 109.470 3.000
DAU HC62 C6 O6 109.470 3.000
DAU C6 O6 HO6 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
DAU CONST_1 O41 C41 C51 C61 180.000 0.000 0
DAU var_1 C41 C51 C5A H5A1 -0.247 20.000 1
DAU CONST_2 C41 C51 C61 N11 0.000 0.000 0
DAU CONST_3 O41 C41 N31 C21 180.000 0.000 0
DAU CONST_4 C41 N31 C21 N11 0.000 0.000 0
DAU CONST_5 N31 C21 N11 C1' 180.000 0.000 0
DAU CONST_6 C21 N11 C61 C51 0.000 0.000 0
DAU var_2 C21 N11 C1' C2' -59.745 20.000 1
DAU var_3 N11 C1' O4' C4' -150.000 20.000 1
DAU var_4 N11 C1' C2' C3' 120.000 20.000 3
DAU var_5 C1' C2' C3' C4' 30.000 20.000 3
DAU var_6 C2' C3' O3' H3'O 61.464 20.000 1
DAU var_7 C2' C3' C4' C5' -150.000 20.000 3
DAU var_8 C3' C4' O4' C1' 30.000 20.000 1
DAU var_9 C3' C4' C5' O5' -179.961 20.000 3
DAU var_10 C4' C5' O5' P -179.990 20.000 1
DAU var_11 C5' O5' P OPP 179.973 20.000 1
DAU var_12 O5' P OPP P2 -179.983 20.000 1
DAU var_13 P OPP P2 O1 -179.980 20.000 1
DAU var_14 OPP P2 O1 C1 179.982 20.000 1
DAU var_15 P2 O1 C1 C2 -149.863 20.000 1
DAU var_16 O1 C1 O5 C5 60.000 20.000 1
DAU var_17 O1 C1 C2 C3 -60.000 20.000 3
DAU var_18 C1 C2 O2 HO2 60.422 20.000 1
DAU var_19 C1 C2 C3 C4 -60.000 20.000 3
DAU var_20 C2 C3 O3 HO3 -60.819 20.000 1
DAU var_21 C2 C3 C4 C5 60.000 20.000 3
DAU var_22 C3 C4 O4 HO4 60.418 20.000 1
DAU var_23 C3 C4 C5 C6 180.000 20.000 3
DAU var_24 C4 C5 O5 C1 60.000 20.000 1
DAU var_25 C4 C5 C6 O6 -179.748 20.000 3
DAU var_26 C5 C6 O6 HO6 179.984 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
DAU chir_01 C5 C6 O5 C4 negativ
DAU chir_02 C4 C5 O4 C3 negativ
DAU chir_03 C3 C4 O3 C2 positiv
DAU chir_04 C2 C3 O2 C1 negativ
DAU chir_05 C1 O5 C2 O1 negativ
DAU chir_06 C4' C5' O4' C3' negativ
DAU chir_07 C3' C4' O3' C2' negativ
DAU chir_08 C1' O4' C2' N11 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
DAU plan-1 N11 0.020
DAU plan-1 C1' 0.020
DAU plan-1 C61 0.020
DAU plan-1 C21 0.020
DAU plan-1 C51 0.020
DAU plan-1 N31 0.020
DAU plan-1 C41 0.020
DAU plan-1 H61C 0.020
DAU plan-1 C5A 0.020
DAU plan-1 O21 0.020
DAU plan-1 H31N 0.020
DAU plan-1 O41 0.020
# ------------------------------------------------------
|
