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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
STB STB '4-SULFONAMIDE-[4-(THIOMETHYLAMINOBUT' non-polymer 39 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_STB
#
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
STB O2S O OS 0.000 0.000 0.000 0.000
STB S S ST 0.000 -0.545 -0.731 1.090
STB O1S O OS 0.000 -0.239 -0.513 2.461
STB N3S N NH2 0.000 -0.179 -2.318 0.796
STB HN32 H H 0.000 -0.912 -2.993 0.583
STB HN31 H H 0.000 0.786 -2.645 0.822
STB C4 C CR6 0.000 -2.293 -0.560 0.956
STB C3 C CR16 0.000 -3.090 -0.736 2.072
STB H3 H H 0.000 -2.639 -0.979 3.026
STB C2 C CR16 0.000 -4.459 -0.602 1.973
STB H2 H H 0.000 -5.083 -0.739 2.848
STB C5 C CR16 0.000 -2.862 -0.244 -0.265
STB H5 H H 0.000 -2.232 -0.099 -1.134
STB C6 C CR16 0.000 -4.231 -0.113 -0.379
STB H6 H H 0.000 -4.675 0.126 -1.337
STB C1 C CR6 0.000 -5.040 -0.288 0.743
STB C7 C C 0.000 -6.508 -0.145 0.630
STB O7 O O 0.000 -7.211 -0.300 1.610
STB N N NH1 0.000 -7.064 0.157 -0.558
STB HN H H 0.000 -6.480 0.286 -1.372
STB "C1'" C CH2 0.000 -8.519 0.299 -0.670
STB "H1'1" H H 0.000 -8.858 1.098 -0.007
STB "H1'2" H H 0.000 -8.999 -0.639 -0.383
STB "C2'" C CH2 0.000 -8.888 0.642 -2.116
STB "H2'1" H H 0.000 -8.547 -0.157 -2.777
STB "H2'2" H H 0.000 -8.406 1.580 -2.401
STB "C3'" C CH2 0.000 -10.406 0.791 -2.232
STB "H3'1" H H 0.000 -10.744 1.590 -1.569
STB "H3'2" H H 0.000 -10.886 -0.147 -1.945
STB "C4'" C CH2 0.000 -10.775 1.134 -3.677
STB "H4'1" H H 0.000 -10.435 0.335 -4.338
STB "H4'2" H H 0.000 -10.293 2.072 -3.962
STB "N5'" N NH1 0.000 -12.232 1.278 -3.789
STB HN5 H H 0.000 -12.907 1.172 -3.045
STB "C6'" C CH2 0.000 -12.518 1.605 -5.192
STB "H6'1" H H 0.000 -11.676 2.158 -5.614
STB "H6'2" H H 0.000 -13.419 2.219 -5.245
STB "S7'" S SH1 0.000 -12.771 0.074 -6.131
STB HS7 H H 0.000 -12.997 0.665 -7.301
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
STB O2S n/a S START
STB S O2S C4 .
STB O1S S . .
STB N3S S HN31 .
STB HN32 N3S . .
STB HN31 N3S . .
STB C4 S C5 .
STB C3 C4 C2 .
STB H3 C3 . .
STB C2 C3 H2 .
STB H2 C2 . .
STB C5 C4 C6 .
STB H5 C5 . .
STB C6 C5 C1 .
STB H6 C6 . .
STB C1 C6 C7 .
STB C7 C1 N .
STB O7 C7 . .
STB N C7 "C1'" .
STB HN N . .
STB "C1'" N "C2'" .
STB "H1'1" "C1'" . .
STB "H1'2" "C1'" . .
STB "C2'" "C1'" "C3'" .
STB "H2'1" "C2'" . .
STB "H2'2" "C2'" . .
STB "C3'" "C2'" "C4'" .
STB "H3'1" "C3'" . .
STB "H3'2" "C3'" . .
STB "C4'" "C3'" "N5'" .
STB "H4'1" "C4'" . .
STB "H4'2" "C4'" . .
STB "N5'" "C4'" "C6'" .
STB HN5 "N5'" . .
STB "C6'" "N5'" "S7'" .
STB "H6'1" "C6'" . .
STB "H6'2" "C6'" . .
STB "S7'" "C6'" HS7 .
STB HS7 "S7'" . END
STB C1 C2 . 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
STB C1 C2 double 1.390 0.020
STB C1 C6 single 1.390 0.020
STB C7 C1 single 1.500 0.020
STB C2 C3 single 1.390 0.020
STB H2 C2 single 1.083 0.020
STB C3 C4 double 1.390 0.020
STB H3 C3 single 1.083 0.020
STB C5 C4 single 1.390 0.020
STB C4 S single 1.595 0.020
STB C6 C5 double 1.390 0.020
STB H5 C5 single 1.083 0.020
STB H6 C6 single 1.083 0.020
STB O7 C7 double 1.220 0.020
STB N C7 single 1.330 0.020
STB "C1'" N single 1.450 0.020
STB HN N single 1.010 0.020
STB "C2'" "C1'" single 1.524 0.020
STB "H1'1" "C1'" single 1.092 0.020
STB "H1'2" "C1'" single 1.092 0.020
STB "C3'" "C2'" single 1.524 0.020
STB "H2'1" "C2'" single 1.092 0.020
STB "H2'2" "C2'" single 1.092 0.020
STB "C4'" "C3'" single 1.524 0.020
STB "H3'1" "C3'" single 1.092 0.020
STB "H3'2" "C3'" single 1.092 0.020
STB "N5'" "C4'" single 1.450 0.020
STB "H4'1" "C4'" single 1.092 0.020
STB "H4'2" "C4'" single 1.092 0.020
STB "C6'" "N5'" single 1.450 0.020
STB HN5 "N5'" single 1.010 0.020
STB "S7'" "C6'" single 1.810 0.020
STB "H6'1" "C6'" single 1.092 0.020
STB "H6'2" "C6'" single 1.092 0.020
STB HS7 "S7'" single 1.330 0.020
STB O1S S double 1.436 0.020
STB S O2S double 1.436 0.020
STB N3S S single 1.600 0.020
STB HN31 N3S single 1.010 0.020
STB HN32 N3S 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
STB O2S S O1S 109.500 3.000
STB O2S S N3S 109.500 3.000
STB O2S S C4 109.500 3.000
STB O1S S N3S 109.500 3.000
STB O1S S C4 109.500 3.000
STB N3S S C4 109.500 3.000
STB S N3S HN32 120.000 3.000
STB S N3S HN31 120.000 3.000
STB HN32 N3S HN31 120.000 3.000
STB S C4 C3 120.000 3.000
STB S C4 C5 120.000 3.000
STB C3 C4 C5 120.000 3.000
STB C4 C3 H3 120.000 3.000
STB C4 C3 C2 120.000 3.000
STB H3 C3 C2 120.000 3.000
STB C3 C2 H2 120.000 3.000
STB C3 C2 C1 120.000 3.000
STB H2 C2 C1 120.000 3.000
STB C4 C5 H5 120.000 3.000
STB C4 C5 C6 120.000 3.000
STB H5 C5 C6 120.000 3.000
STB C5 C6 H6 120.000 3.000
STB C5 C6 C1 120.000 3.000
STB H6 C6 C1 120.000 3.000
STB C6 C1 C7 120.000 3.000
STB C6 C1 C2 120.000 3.000
STB C7 C1 C2 120.000 3.000
STB C1 C7 O7 120.500 3.000
STB C1 C7 N 120.000 3.000
STB O7 C7 N 123.000 3.000
STB C7 N HN 120.000 3.000
STB C7 N "C1'" 121.500 3.000
STB HN N "C1'" 118.500 3.000
STB N "C1'" "H1'1" 109.470 3.000
STB N "C1'" "H1'2" 109.470 3.000
STB N "C1'" "C2'" 112.000 3.000
STB "H1'1" "C1'" "H1'2" 107.900 3.000
STB "H1'1" "C1'" "C2'" 109.470 3.000
STB "H1'2" "C1'" "C2'" 109.470 3.000
STB "C1'" "C2'" "H2'1" 109.470 3.000
STB "C1'" "C2'" "H2'2" 109.470 3.000
STB "C1'" "C2'" "C3'" 111.000 3.000
STB "H2'1" "C2'" "H2'2" 107.900 3.000
STB "H2'1" "C2'" "C3'" 109.470 3.000
STB "H2'2" "C2'" "C3'" 109.470 3.000
STB "C2'" "C3'" "H3'1" 109.470 3.000
STB "C2'" "C3'" "H3'2" 109.470 3.000
STB "C2'" "C3'" "C4'" 111.000 3.000
STB "H3'1" "C3'" "H3'2" 107.900 3.000
STB "H3'1" "C3'" "C4'" 109.470 3.000
STB "H3'2" "C3'" "C4'" 109.470 3.000
STB "C3'" "C4'" "H4'1" 109.470 3.000
STB "C3'" "C4'" "H4'2" 109.470 3.000
STB "C3'" "C4'" "N5'" 112.000 3.000
STB "H4'1" "C4'" "H4'2" 107.900 3.000
STB "H4'1" "C4'" "N5'" 109.470 3.000
STB "H4'2" "C4'" "N5'" 109.470 3.000
STB "C4'" "N5'" HN5 118.500 3.000
STB "C4'" "N5'" "C6'" 120.000 3.000
STB HN5 "N5'" "C6'" 118.500 3.000
STB "N5'" "C6'" "H6'1" 109.470 3.000
STB "N5'" "C6'" "H6'2" 109.470 3.000
STB "N5'" "C6'" "S7'" 109.500 3.000
STB "H6'1" "C6'" "H6'2" 107.900 3.000
STB "H6'1" "C6'" "S7'" 109.470 3.000
STB "H6'2" "C6'" "S7'" 109.470 3.000
STB "C6'" "S7'" HS7 96.000 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
STB var_1 O2S S N3S HN31 67.393 20.000 1
STB var_2 O2S S C4 C5 22.341 20.000 1
STB CONST_1 S C4 C3 C2 180.000 0.000 0
STB CONST_2 C4 C3 C2 C1 0.000 0.000 0
STB CONST_3 S C4 C5 C6 180.000 0.000 0
STB CONST_4 C4 C5 C6 C1 0.000 0.000 0
STB CONST_5 C5 C6 C1 C7 180.000 0.000 0
STB CONST_6 C6 C1 C2 C3 0.000 0.000 0
STB var_3 C6 C1 C7 N -0.046 20.000 1
STB CONST_7 C1 C7 N "C1'" 180.000 0.000 0
STB var_4 C7 N "C1'" "C2'" 179.975 20.000 3
STB var_5 N "C1'" "C2'" "C3'" -179.969 20.000 3
STB var_6 "C1'" "C2'" "C3'" "C4'" 179.992 20.000 3
STB var_7 "C2'" "C3'" "C4'" "N5'" -179.988 20.000 3
STB var_8 "C3'" "C4'" "N5'" "C6'" 179.998 20.000 3
STB var_9 "C4'" "N5'" "C6'" "S7'" 89.970 20.000 3
STB var_10 "N5'" "C6'" "S7'" HS7 -179.978 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
STB chir_01 S C4 O1S O2S 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
STB plan-1 C1 0.020
STB plan-1 C2 0.020
STB plan-1 C6 0.020
STB plan-1 C7 0.020
STB plan-1 C3 0.020
STB plan-1 C4 0.020
STB plan-1 C5 0.020
STB plan-1 H2 0.020
STB plan-1 H3 0.020
STB plan-1 S 0.020
STB plan-1 H5 0.020
STB plan-1 H6 0.020
STB plan-2 C7 0.020
STB plan-2 C1 0.020
STB plan-2 O7 0.020
STB plan-2 N 0.020
STB plan-2 HN 0.020
STB plan-3 N 0.020
STB plan-3 C7 0.020
STB plan-3 "C1'" 0.020
STB plan-3 HN 0.020
STB plan-4 "N5'" 0.020
STB plan-4 "C4'" 0.020
STB plan-4 "C6'" 0.020
STB plan-4 HN5 0.020
STB plan-5 N3S 0.020
STB plan-5 S 0.020
STB plan-5 HN31 0.020
STB plan-5 HN32 0.020
# ------------------------------------------------------
|
