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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
ADS ADS 'ADENOSINE-5'-(DITHIO)PHOSPHATE ' non-polymer 37 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ADS
#
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
ADS O1P O O 0.000 0.000 0.000 0.000
ADS P P P 0.000 -1.074 0.653 -0.835
ADS S2P S SH1 0.000 -0.275 1.110 -2.730
ADS HSP2 H H 0.000 0.115 -0.010 -3.337
ADS S3P S SH1 0.000 -1.689 2.424 0.125
ADS HSP3 H H 0.000 -2.186 2.136 1.327
ADS "O5'" O O2 0.000 -2.345 -0.350 -0.999
ADS "C5'" C CH2 0.000 -3.479 0.051 -1.747
ADS "H5'1" H H 0.000 -3.357 -0.241 -2.792
ADS "H5'2" H H 0.000 -3.599 1.135 -1.686
ADS "C4'" C CH1 0.000 -4.708 -0.629 -1.170
ADS "H4'" H H 0.000 -4.570 -1.719 -1.199
ADS "C3'" C CH1 0.000 -5.996 -0.264 -1.888
ADS "H3'" H H 0.000 -5.996 0.810 -2.122
ADS "O3'" O OH1 0.000 -6.171 -1.008 -3.076
ADS "HO3'" H H 0.000 -7.087 -1.308 -3.131
ADS "C2'" C CH1 0.000 -7.047 -0.553 -0.833
ADS "H2'" H H 0.000 -7.930 0.087 -0.967
ADS "O2'" O OH1 0.000 -7.409 -1.934 -0.830
ADS "HO2'" H H 0.000 -6.724 -2.444 -0.377
ADS "C1'" C CH1 0.000 -6.319 -0.221 0.471
ADS "H1'" H H 0.000 -6.526 -1.015 1.202
ADS "O4'" O O2 0.000 -4.903 -0.209 0.190
ADS N9 N NR5 0.000 -6.713 1.064 1.050
ADS C4 C CR56 0.000 -7.678 1.279 1.995
ADS C5 C CR56 0.000 -7.674 2.647 2.215
ADS N7 N NRD5 0.000 -6.733 3.264 1.430
ADS C8 C CR15 0.000 -6.174 2.287 0.744
ADS H8 H H 0.000 -5.381 2.434 0.021
ADS N3 N NRD6 0.000 -8.462 0.363 2.583
ADS C2 C CR16 0.000 -9.297 0.955 3.465
ADS H2 H H 0.000 -9.972 0.289 3.989
ADS N1 N NRD6 0.000 -9.406 2.268 3.783
ADS C6 C CR6 0.000 -8.582 3.135 3.149
ADS N6 N NH2 0.000 -8.646 4.510 3.436
ADS HN62 H H 0.000 -8.702 4.843 4.398
ADS HN61 H H 0.000 -8.639 5.202 2.687
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
ADS O1P n/a P START
ADS P O1P "O5'" .
ADS S2P P HSP2 .
ADS HSP2 S2P . .
ADS S3P P HSP3 .
ADS HSP3 S3P . .
ADS "O5'" P "C5'" .
ADS "C5'" "O5'" "C4'" .
ADS "H5'1" "C5'" . .
ADS "H5'2" "C5'" . .
ADS "C4'" "C5'" "C3'" .
ADS "H4'" "C4'" . .
ADS "C3'" "C4'" "C2'" .
ADS "H3'" "C3'" . .
ADS "O3'" "C3'" "HO3'" .
ADS "HO3'" "O3'" . .
ADS "C2'" "C3'" "C1'" .
ADS "H2'" "C2'" . .
ADS "O2'" "C2'" "HO2'" .
ADS "HO2'" "O2'" . .
ADS "C1'" "C2'" N9 .
ADS "H1'" "C1'" . .
ADS "O4'" "C1'" . .
ADS N9 "C1'" C4 .
ADS C4 N9 N3 .
ADS C5 C4 N7 .
ADS N7 C5 C8 .
ADS C8 N7 H8 .
ADS H8 C8 . .
ADS N3 C4 C2 .
ADS C2 N3 N1 .
ADS H2 C2 . .
ADS N1 C2 C6 .
ADS C6 N1 N6 .
ADS N6 C6 HN61 .
ADS HN62 N6 . .
ADS HN61 N6 . END
ADS "C4'" "O4'" . ADD
ADS N9 C8 . ADD
ADS 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
ADS P O1P double 1.480 0.020
ADS S2P P single 2.075 0.020
ADS S3P P single 2.075 0.020
ADS "O5'" P single 1.610 0.020
ADS HSP2 S2P single 1.330 0.020
ADS HSP3 S3P single 1.330 0.020
ADS "C5'" "O5'" single 1.426 0.020
ADS "C4'" "C5'" single 1.524 0.020
ADS "H5'1" "C5'" single 1.092 0.020
ADS "H5'2" "C5'" single 1.092 0.020
ADS "C4'" "O4'" single 1.426 0.020
ADS "C3'" "C4'" single 1.524 0.020
ADS "H4'" "C4'" single 1.099 0.020
ADS "O4'" "C1'" single 1.426 0.020
ADS "O3'" "C3'" single 1.432 0.020
ADS "C2'" "C3'" single 1.524 0.020
ADS "H3'" "C3'" single 1.099 0.020
ADS "HO3'" "O3'" single 0.967 0.020
ADS "O2'" "C2'" single 1.432 0.020
ADS "C1'" "C2'" single 1.524 0.020
ADS "H2'" "C2'" single 1.099 0.020
ADS "HO2'" "O2'" single 0.967 0.020
ADS N9 "C1'" single 1.485 0.020
ADS "H1'" "C1'" single 1.099 0.020
ADS N9 C8 single 1.337 0.020
ADS C4 N9 single 1.337 0.020
ADS C8 N7 double 1.350 0.020
ADS H8 C8 single 1.083 0.020
ADS N7 C5 single 1.350 0.020
ADS C5 C6 single 1.490 0.020
ADS C5 C4 double 1.490 0.020
ADS N6 C6 single 1.355 0.020
ADS C6 N1 double 1.350 0.020
ADS HN61 N6 single 1.010 0.020
ADS HN62 N6 single 1.010 0.020
ADS N1 C2 single 1.337 0.020
ADS C2 N3 double 1.337 0.020
ADS H2 C2 single 1.083 0.020
ADS N3 C4 single 1.355 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
ADS O1P P S2P 109.500 3.000
ADS O1P P S3P 109.500 3.000
ADS O1P P "O5'" 109.500 3.000
ADS S2P P S3P 109.500 3.000
ADS S2P P "O5'" 109.500 3.000
ADS S3P P "O5'" 109.500 3.000
ADS P S2P HSP2 109.500 3.000
ADS P S3P HSP3 109.500 3.000
ADS P "O5'" "C5'" 120.500 3.000
ADS "O5'" "C5'" "H5'1" 109.470 3.000
ADS "O5'" "C5'" "H5'2" 109.470 3.000
ADS "O5'" "C5'" "C4'" 109.470 3.000
ADS "H5'1" "C5'" "H5'2" 107.900 3.000
ADS "H5'1" "C5'" "C4'" 109.470 3.000
ADS "H5'2" "C5'" "C4'" 109.470 3.000
ADS "C5'" "C4'" "H4'" 108.340 3.000
ADS "C5'" "C4'" "C3'" 111.000 3.000
ADS "C5'" "C4'" "O4'" 109.470 3.000
ADS "H4'" "C4'" "C3'" 108.340 3.000
ADS "H4'" "C4'" "O4'" 109.470 3.000
ADS "C3'" "C4'" "O4'" 109.470 3.000
ADS "C4'" "C3'" "H3'" 108.340 3.000
ADS "C4'" "C3'" "O3'" 109.470 3.000
ADS "C4'" "C3'" "C2'" 111.000 3.000
ADS "H3'" "C3'" "O3'" 109.470 3.000
ADS "H3'" "C3'" "C2'" 108.340 3.000
ADS "O3'" "C3'" "C2'" 109.470 3.000
ADS "C3'" "O3'" "HO3'" 109.470 3.000
ADS "C3'" "C2'" "H2'" 108.340 3.000
ADS "C3'" "C2'" "O2'" 109.470 3.000
ADS "C3'" "C2'" "C1'" 111.000 3.000
ADS "H2'" "C2'" "O2'" 109.470 3.000
ADS "H2'" "C2'" "C1'" 108.340 3.000
ADS "O2'" "C2'" "C1'" 109.470 3.000
ADS "C2'" "O2'" "HO2'" 109.470 3.000
ADS "C2'" "C1'" "H1'" 108.340 3.000
ADS "C2'" "C1'" "O4'" 109.470 3.000
ADS "C2'" "C1'" N9 109.470 3.000
ADS "H1'" "C1'" "O4'" 109.470 3.000
ADS "H1'" "C1'" N9 109.470 3.000
ADS "O4'" "C1'" N9 109.470 3.000
ADS "C1'" "O4'" "C4'" 111.800 3.000
ADS "C1'" N9 C4 126.000 3.000
ADS "C1'" N9 C8 126.000 3.000
ADS C4 N9 C8 108.000 3.000
ADS N9 C4 C5 108.000 3.000
ADS N9 C4 N3 132.000 3.000
ADS C5 C4 N3 120.000 3.000
ADS C4 C5 N7 108.000 3.000
ADS C4 C5 C6 120.000 3.000
ADS N7 C5 C6 132.000 3.000
ADS C5 N7 C8 108.000 3.000
ADS N7 C8 H8 126.000 3.000
ADS N7 C8 N9 108.000 3.000
ADS H8 C8 N9 126.000 3.000
ADS C4 N3 C2 120.000 3.000
ADS N3 C2 H2 120.000 3.000
ADS N3 C2 N1 120.000 3.000
ADS H2 C2 N1 120.000 3.000
ADS C2 N1 C6 120.000 3.000
ADS N1 C6 N6 120.000 3.000
ADS N1 C6 C5 120.000 3.000
ADS N6 C6 C5 120.000 3.000
ADS C6 N6 HN62 120.000 3.000
ADS C6 N6 HN61 120.000 3.000
ADS HN62 N6 HN61 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
ADS var_1 O1P P S2P HSP2 61.254 20.000 1
ADS var_2 O1P P S3P HSP3 -60.799 20.000 1
ADS var_3 O1P P "O5'" "C5'" 179.994 20.000 1
ADS var_4 P "O5'" "C5'" "C4'" -149.999 20.000 1
ADS var_5 "O5'" "C5'" "C4'" "C3'" 179.523 20.000 3
ADS var_6 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
ADS var_7 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
ADS var_8 "C4'" "C3'" "O3'" "HO3'" 136.372 20.000 1
ADS var_9 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
ADS var_10 "C3'" "C2'" "O2'" "HO2'" 77.979 20.000 1
ADS var_11 "C3'" "C2'" "C1'" N9 90.000 20.000 3
ADS var_12 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
ADS var_13 "C2'" "C1'" N9 C4 93.652 20.000 1
ADS CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
ADS CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
ADS CONST_3 N9 C4 C5 N7 0.000 0.000 0
ADS CONST_4 C4 C5 C6 N1 0.000 0.000 0
ADS CONST_5 C4 C5 N7 C8 0.000 0.000 0
ADS CONST_6 C5 N7 C8 N9 0.000 0.000 0
ADS CONST_7 N9 C4 N3 C2 180.000 0.000 0
ADS CONST_8 C4 N3 C2 N1 0.000 0.000 0
ADS CONST_9 N3 C2 N1 C6 0.000 0.000 0
ADS CONST_10 C2 N1 C6 N6 180.000 0.000 0
ADS CONST_11 N1 C6 N6 HN61 -134.985 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
ADS chir_01 "C4'" "C5'" "O4'" "C3'" negativ
ADS chir_02 "C3'" "C4'" "O3'" "C2'" negativ
ADS chir_03 "C2'" "C3'" "O2'" "C1'" negativ
ADS chir_04 "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
ADS plan-1 N9 0.020
ADS plan-1 "C1'" 0.020
ADS plan-1 C8 0.020
ADS plan-1 C4 0.020
ADS plan-1 N7 0.020
ADS plan-1 H8 0.020
ADS plan-1 C5 0.020
ADS plan-1 C6 0.020
ADS plan-1 N1 0.020
ADS plan-1 C2 0.020
ADS plan-1 N3 0.020
ADS plan-1 N6 0.020
ADS plan-1 H2 0.020
ADS plan-1 HN62 0.020
ADS plan-1 HN61 0.020
ADS plan-2 N6 0.020
ADS plan-2 C6 0.020
ADS plan-2 HN61 0.020
ADS plan-2 HN62 0.020
# ------------------------------------------------------
|
