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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
HP8 HP8 '5'-O-{[(2,3-dihydroxyphenyl)carbonyl' non-polymer 51 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HP8
#
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
HP8 OS2 O OS 0.000 0.000 0.000 0.000
HP8 S S ST 0.000 -1.072 0.251 0.898
HP8 OS1 O OS 0.000 -0.878 0.658 2.246
HP8 NHS N NH1 0.000 -2.013 1.415 0.189
HP8 HNHS H H 0.000 -1.747 1.806 -0.703
HP8 C21 C C 0.000 -3.135 1.841 0.803
HP8 C1S C CR6 0.000 -3.974 2.878 0.172
HP8 C6S C CR16 0.000 -3.608 3.422 -1.063
HP8 H6S H H 0.000 -2.705 3.085 -1.557
HP8 C5S C CR16 0.000 -4.396 4.385 -1.652
HP8 H5S H H 0.000 -4.115 4.798 -2.613
HP8 C4S C CR16 0.000 -5.547 4.829 -1.022
HP8 H4S H H 0.000 -6.158 5.590 -1.491
HP8 C3S C CR6 0.000 -5.919 4.306 0.205
HP8 O3S O OH1 0.000 -7.050 4.747 0.818
HP8 HO3S H H 0.000 -6.836 5.500 1.387
HP8 C2S C CR6 0.000 -5.136 3.327 0.810
HP8 O2S O OH1 0.000 -5.497 2.811 2.012
HP8 HO2S H H 0.000 -5.101 3.337 2.720
HP8 O9 O O 0.000 -3.456 1.370 1.877
HP8 "O5'" O O2 0.000 -1.899 -1.026 0.949
HP8 "C5'" C CH2 0.000 -2.029 -1.685 -0.313
HP8 "H5'" H H 0.000 -1.039 -1.955 -0.686
HP8 "H5'A" H H 0.000 -2.515 -1.014 -1.025
HP8 "C4'" C CH1 0.000 -2.874 -2.949 -0.142
HP8 "H4'" H H 0.000 -2.447 -3.579 0.650
HP8 "C3'" C CH1 0.000 -2.916 -3.733 -1.469
HP8 "H3'" H H 0.000 -2.374 -3.189 -2.255
HP8 "O3'" O OH1 0.000 -2.367 -5.041 -1.295
HP8 "HO3'" H H 0.000 -2.456 -5.539 -2.118
HP8 "C2'" C CH1 0.000 -4.423 -3.819 -1.810
HP8 "H2'" H H 0.000 -4.708 -3.034 -2.524
HP8 "O2'" O OH1 0.000 -4.758 -5.113 -2.316
HP8 "HO2'" H H 0.000 -4.336 -5.242 -3.177
HP8 "O4'" O O2 0.000 -4.227 -2.594 0.190
HP8 "C1'" C CH1 0.000 -5.084 -3.578 -0.429
HP8 "H1'" H H 0.000 -5.097 -4.505 0.160
HP8 N9 N NR5 0.000 -6.441 -3.051 -0.592
HP8 C4 C CR56 0.000 -7.586 -3.792 -0.745
HP8 N3 N NRD6 0.000 -7.864 -5.091 -0.800
HP8 C2 C CR16 0.000 -9.103 -5.506 -0.960
HP8 H2 H H 0.000 -9.295 -6.571 -0.999
HP8 C8 C CR15 0.000 -6.798 -1.737 -0.616
HP8 H8 H H 0.000 -6.112 -0.904 -0.518
HP8 N7 N NRD5 0.000 -8.086 -1.628 -0.775
HP8 C5 C CR56 0.000 -8.634 -2.864 -0.862
HP8 C6 C CR6 0.000 -9.940 -3.356 -1.032
HP8 N1 N NRD6 0.000 -10.120 -4.672 -1.074
HP8 N6 N NH2 0.000 -11.013 -2.490 -1.153
HP8 HN6A H H 0.000 -11.954 -2.849 -1.276
HP8 HN6 H H 0.000 -10.871 -1.485 -1.120
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
HP8 OS2 n/a S START
HP8 S OS2 "O5'" .
HP8 OS1 S . .
HP8 NHS S C21 .
HP8 HNHS NHS . .
HP8 C21 NHS O9 .
HP8 C1S C21 C6S .
HP8 C6S C1S C5S .
HP8 H6S C6S . .
HP8 C5S C6S C4S .
HP8 H5S C5S . .
HP8 C4S C5S C3S .
HP8 H4S C4S . .
HP8 C3S C4S C2S .
HP8 O3S C3S HO3S .
HP8 HO3S O3S . .
HP8 C2S C3S O2S .
HP8 O2S C2S HO2S .
HP8 HO2S O2S . .
HP8 O9 C21 . .
HP8 "O5'" S "C5'" .
HP8 "C5'" "O5'" "C4'" .
HP8 "H5'" "C5'" . .
HP8 "H5'A" "C5'" . .
HP8 "C4'" "C5'" "O4'" .
HP8 "H4'" "C4'" . .
HP8 "C3'" "C4'" "C2'" .
HP8 "H3'" "C3'" . .
HP8 "O3'" "C3'" "HO3'" .
HP8 "HO3'" "O3'" . .
HP8 "C2'" "C3'" "O2'" .
HP8 "H2'" "C2'" . .
HP8 "O2'" "C2'" "HO2'" .
HP8 "HO2'" "O2'" . .
HP8 "O4'" "C4'" "C1'" .
HP8 "C1'" "O4'" N9 .
HP8 "H1'" "C1'" . .
HP8 N9 "C1'" C8 .
HP8 C4 N9 N3 .
HP8 N3 C4 C2 .
HP8 C2 N3 H2 .
HP8 H2 C2 . .
HP8 C8 N9 N7 .
HP8 H8 C8 . .
HP8 N7 C8 C5 .
HP8 C5 N7 C6 .
HP8 C6 C5 N6 .
HP8 N1 C6 . .
HP8 N6 C6 HN6 .
HP8 HN6A N6 . .
HP8 HN6 N6 . END
HP8 N1 C2 . ADD
HP8 C4 C5 . ADD
HP8 "C1'" "C2'" . ADD
HP8 C1S C2S . 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
HP8 OS1 S double 1.436 0.020
HP8 NHS S single 1.600 0.020
HP8 S OS2 double 1.436 0.020
HP8 "O5'" S single 1.535 0.020
HP8 N1 C6 double 1.350 0.020
HP8 N1 C2 single 1.337 0.020
HP8 C2 N3 double 1.337 0.020
HP8 H2 C2 single 1.083 0.020
HP8 N3 C4 single 1.355 0.020
HP8 C4 N9 single 1.337 0.020
HP8 C4 C5 double 1.490 0.020
HP8 C5 N7 single 1.350 0.020
HP8 C6 C5 single 1.490 0.020
HP8 N6 C6 single 1.355 0.020
HP8 HN6 N6 single 1.010 0.020
HP8 HN6A N6 single 1.010 0.020
HP8 N7 C8 double 1.350 0.020
HP8 C8 N9 single 1.337 0.020
HP8 H8 C8 single 1.083 0.020
HP8 N9 "C1'" single 1.485 0.020
HP8 O9 C21 double 1.220 0.020
HP8 "C1'" "O4'" single 1.426 0.020
HP8 "C1'" "C2'" single 1.524 0.020
HP8 "H1'" "C1'" single 1.099 0.020
HP8 C1S C2S double 1.487 0.020
HP8 C1S C21 single 1.500 0.020
HP8 C6S C1S single 1.390 0.020
HP8 "C2'" "C3'" single 1.524 0.020
HP8 "O2'" "C2'" single 1.432 0.020
HP8 "H2'" "C2'" single 1.099 0.020
HP8 "HO2'" "O2'" single 0.967 0.020
HP8 C21 NHS single 1.330 0.020
HP8 O2S C2S single 1.362 0.020
HP8 C2S C3S single 1.487 0.020
HP8 HO2S O2S single 0.967 0.020
HP8 "O3'" "C3'" single 1.432 0.020
HP8 "C3'" "C4'" single 1.524 0.020
HP8 "H3'" "C3'" single 1.099 0.020
HP8 "HO3'" "O3'" single 0.967 0.020
HP8 O3S C3S single 1.362 0.020
HP8 C3S C4S double 1.390 0.020
HP8 HO3S O3S single 0.967 0.020
HP8 "C4'" "C5'" single 1.524 0.020
HP8 "O4'" "C4'" single 1.426 0.020
HP8 "H4'" "C4'" single 1.099 0.020
HP8 C4S C5S single 1.390 0.020
HP8 H4S C4S single 1.083 0.020
HP8 "C5'" "O5'" single 1.426 0.020
HP8 "H5'" "C5'" single 1.092 0.020
HP8 "H5'A" "C5'" single 1.092 0.020
HP8 C5S C6S double 1.390 0.020
HP8 H5S C5S single 1.083 0.020
HP8 H6S C6S single 1.083 0.020
HP8 HNHS NHS single 1.010 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
HP8 OS2 S OS1 109.500 3.000
HP8 OS2 S NHS 109.500 3.000
HP8 OS2 S "O5'" 109.500 3.000
HP8 OS1 S NHS 109.500 3.000
HP8 OS1 S "O5'" 109.500 3.000
HP8 NHS S "O5'" 109.500 3.000
HP8 S NHS HNHS 120.000 3.000
HP8 S NHS C21 120.000 3.000
HP8 HNHS NHS C21 120.000 3.000
HP8 NHS C21 C1S 120.000 3.000
HP8 NHS C21 O9 123.000 3.000
HP8 C1S C21 O9 120.500 3.000
HP8 C21 C1S C6S 120.000 3.000
HP8 C21 C1S C2S 120.000 3.000
HP8 C6S C1S C2S 120.000 3.000
HP8 C1S C6S H6S 120.000 3.000
HP8 C1S C6S C5S 120.000 3.000
HP8 H6S C6S C5S 120.000 3.000
HP8 C6S C5S H5S 120.000 3.000
HP8 C6S C5S C4S 120.000 3.000
HP8 H5S C5S C4S 120.000 3.000
HP8 C5S C4S H4S 120.000 3.000
HP8 C5S C4S C3S 120.000 3.000
HP8 H4S C4S C3S 120.000 3.000
HP8 C4S C3S O3S 120.000 3.000
HP8 C4S C3S C2S 120.000 3.000
HP8 O3S C3S C2S 120.000 3.000
HP8 C3S O3S HO3S 109.470 3.000
HP8 C3S C2S O2S 120.000 3.000
HP8 C3S C2S C1S 120.000 3.000
HP8 O2S C2S C1S 120.000 3.000
HP8 C2S O2S HO2S 109.470 3.000
HP8 S "O5'" "C5'" 120.000 3.000
HP8 "O5'" "C5'" "H5'" 109.470 3.000
HP8 "O5'" "C5'" "H5'A" 109.470 3.000
HP8 "O5'" "C5'" "C4'" 109.470 3.000
HP8 "H5'" "C5'" "H5'A" 107.900 3.000
HP8 "H5'" "C5'" "C4'" 109.470 3.000
HP8 "H5'A" "C5'" "C4'" 109.470 3.000
HP8 "C5'" "C4'" "H4'" 108.340 3.000
HP8 "C5'" "C4'" "C3'" 111.000 3.000
HP8 "C5'" "C4'" "O4'" 109.470 3.000
HP8 "H4'" "C4'" "C3'" 108.340 3.000
HP8 "H4'" "C4'" "O4'" 109.470 3.000
HP8 "C3'" "C4'" "O4'" 109.470 3.000
HP8 "C4'" "C3'" "H3'" 108.340 3.000
HP8 "C4'" "C3'" "O3'" 109.470 3.000
HP8 "C4'" "C3'" "C2'" 111.000 3.000
HP8 "H3'" "C3'" "O3'" 109.470 3.000
HP8 "H3'" "C3'" "C2'" 108.340 3.000
HP8 "O3'" "C3'" "C2'" 109.470 3.000
HP8 "C3'" "O3'" "HO3'" 109.470 3.000
HP8 "C3'" "C2'" "H2'" 108.340 3.000
HP8 "C3'" "C2'" "O2'" 109.470 3.000
HP8 "C3'" "C2'" "C1'" 111.000 3.000
HP8 "H2'" "C2'" "O2'" 109.470 3.000
HP8 "H2'" "C2'" "C1'" 108.340 3.000
HP8 "O2'" "C2'" "C1'" 109.470 3.000
HP8 "C2'" "O2'" "HO2'" 109.470 3.000
HP8 "C4'" "O4'" "C1'" 111.800 3.000
HP8 "O4'" "C1'" "H1'" 109.470 3.000
HP8 "O4'" "C1'" N9 109.470 3.000
HP8 "O4'" "C1'" "C2'" 109.470 3.000
HP8 "H1'" "C1'" N9 109.470 3.000
HP8 "H1'" "C1'" "C2'" 108.340 3.000
HP8 N9 "C1'" "C2'" 109.470 3.000
HP8 "C1'" N9 C4 126.000 3.000
HP8 "C1'" N9 C8 126.000 3.000
HP8 C4 N9 C8 108.000 3.000
HP8 N9 C4 N3 132.000 3.000
HP8 N9 C4 C5 108.000 3.000
HP8 N3 C4 C5 120.000 3.000
HP8 C4 N3 C2 120.000 3.000
HP8 N3 C2 H2 120.000 3.000
HP8 N3 C2 N1 120.000 3.000
HP8 H2 C2 N1 120.000 3.000
HP8 N9 C8 H8 126.000 3.000
HP8 N9 C8 N7 108.000 3.000
HP8 H8 C8 N7 126.000 3.000
HP8 C8 N7 C5 108.000 3.000
HP8 N7 C5 C6 132.000 3.000
HP8 N7 C5 C4 108.000 3.000
HP8 C6 C5 C4 120.000 3.000
HP8 C5 C6 N1 120.000 3.000
HP8 C5 C6 N6 120.000 3.000
HP8 N1 C6 N6 120.000 3.000
HP8 C6 N1 C2 120.000 3.000
HP8 C6 N6 HN6A 120.000 3.000
HP8 C6 N6 HN6 120.000 3.000
HP8 HN6A N6 HN6 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
HP8 var_1 OS2 S NHS C21 178.525 20.000 1
HP8 CONST_1 S NHS C21 O9 0.000 0.000 0
HP8 var_2 NHS C21 C1S C6S -0.021 20.000 1
HP8 CONST_2 C21 C1S C2S C3S 180.000 0.000 0
HP8 CONST_3 C21 C1S C6S C5S 180.000 0.000 0
HP8 CONST_4 C1S C6S C5S C4S 0.000 0.000 0
HP8 CONST_5 C6S C5S C4S C3S 0.000 0.000 0
HP8 CONST_6 C5S C4S C3S C2S 0.000 0.000 0
HP8 var_3 C4S C3S O3S HO3S -90.035 20.000 1
HP8 CONST_7 C4S C3S C2S O2S 180.000 0.000 0
HP8 var_4 C3S C2S O2S HO2S -89.888 20.000 1
HP8 var_5 OS2 S "O5'" "C5'" -38.516 20.000 1
HP8 var_6 S "O5'" "C5'" "C4'" 179.955 20.000 1
HP8 var_7 "O5'" "C5'" "C4'" "O4'" 67.037 20.000 3
HP8 var_8 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
HP8 var_9 "C4'" "C3'" "O3'" "HO3'" 176.190 20.000 1
HP8 var_10 "C4'" "C3'" "C2'" "O2'" -150.000 20.000 3
HP8 var_11 "C3'" "C2'" "O2'" "HO2'" -67.318 20.000 1
HP8 var_12 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
HP8 var_13 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
HP8 var_14 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
HP8 var_15 "O4'" "C1'" N9 C8 21.394 20.000 1
HP8 CONST_8 "C1'" N9 C4 N3 0.000 0.000 0
HP8 CONST_9 N9 C4 C5 N7 0.000 0.000 0
HP8 CONST_10 N9 C4 N3 C2 180.000 0.000 0
HP8 CONST_11 C4 N3 C2 N1 0.000 0.000 0
HP8 CONST_12 "C1'" N9 C8 N7 180.000 0.000 0
HP8 CONST_13 N9 C8 N7 C5 0.000 0.000 0
HP8 CONST_14 C8 N7 C5 C6 180.000 0.000 0
HP8 CONST_15 N7 C5 C6 N6 0.000 0.000 0
HP8 CONST_16 C5 C6 N1 C2 0.000 0.000 0
HP8 CONST_17 C6 N1 C2 N3 0.000 0.000 0
HP8 CONST_18 C5 C6 N6 HN6 -0.021 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
HP8 chir_01 S "O5'" NHS OS1 negativ
HP8 chir_02 "C1'" N9 "C2'" "O4'" negativ
HP8 chir_03 "C2'" "C1'" "O2'" "C3'" positiv
HP8 chir_04 "C3'" "C2'" "O3'" "C4'" positiv
HP8 chir_05 "C4'" "C3'" "O4'" "C5'" 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
HP8 plan-1 N1 0.020
HP8 plan-1 C2 0.020
HP8 plan-1 C6 0.020
HP8 plan-1 N3 0.020
HP8 plan-1 H2 0.020
HP8 plan-1 C4 0.020
HP8 plan-1 C5 0.020
HP8 plan-1 N9 0.020
HP8 plan-1 N7 0.020
HP8 plan-1 C8 0.020
HP8 plan-1 N6 0.020
HP8 plan-1 H8 0.020
HP8 plan-1 "C1'" 0.020
HP8 plan-1 HN6A 0.020
HP8 plan-1 HN6 0.020
HP8 plan-2 N6 0.020
HP8 plan-2 C6 0.020
HP8 plan-2 HN6 0.020
HP8 plan-2 HN6A 0.020
HP8 plan-3 C1S 0.020
HP8 plan-3 C21 0.020
HP8 plan-3 C2S 0.020
HP8 plan-3 C6S 0.020
HP8 plan-3 C3S 0.020
HP8 plan-3 C4S 0.020
HP8 plan-3 C5S 0.020
HP8 plan-3 O2S 0.020
HP8 plan-3 O3S 0.020
HP8 plan-3 H4S 0.020
HP8 plan-3 H5S 0.020
HP8 plan-3 H6S 0.020
HP8 plan-4 C21 0.020
HP8 plan-4 O9 0.020
HP8 plan-4 C1S 0.020
HP8 plan-4 NHS 0.020
HP8 plan-4 HNHS 0.020
HP8 plan-5 NHS 0.020
HP8 plan-5 S 0.020
HP8 plan-5 C21 0.020
HP8 plan-5 HNHS 0.020
# ------------------------------------------------------
|
