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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
TDB TDB '6-METHYL-2(PROPANE-1-SULFONYL)-2H-TH' non-polymer 30 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TDB
#
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
TDB O16 O OS 0.000 0.000 0.000 0.000
TDB S15 S ST 0.000 -1.018 -0.429 0.893
TDB O15 O OS 0.000 -1.239 0.205 2.145
TDB C15 C CH2 0.000 -1.061 -2.235 1.042
TDB H151 H H 0.000 -1.072 -2.681 0.046
TDB H152 H H 0.000 -1.961 -2.533 1.584
TDB C16 C CH2 0.000 0.177 -2.713 1.804
TDB H161 H H 0.000 0.187 -2.265 2.799
TDB H162 H H 0.000 1.076 -2.412 1.262
TDB C17 C CH3 0.000 0.142 -4.238 1.929
TDB H173 H H 0.000 -0.730 -4.532 2.455
TDB H172 H H 0.000 0.132 -4.675 0.963
TDB H171 H H 0.000 0.998 -4.573 2.456
TDB N1 N NR6 0.000 -2.407 -0.086 0.058
TDB N2 N NRD6 0.000 -3.604 0.160 0.744
TDB C2 C CR16 0.000 -4.695 0.431 0.090
TDB H2 H H 0.000 -5.603 0.618 0.650
TDB C14 C CR56 0.000 -4.744 0.490 -1.302
TDB S1 S S2 0.000 -6.046 0.824 -2.467
TDB B1 B B 0.000 -2.396 -0.030 -1.452
TDB O1 O OH1 0.000 -1.203 -0.267 -2.184
TDB HO1 H H 0.000 -1.244 -0.224 -3.131
TDB C13 C CR56 0.000 -3.632 0.267 -2.127
TDB C12 C CR15 0.000 -3.865 0.367 -3.508
TDB H12 H H 0.000 -3.052 0.207 -4.205
TDB C7 C CR5 0.000 -5.095 0.662 -3.967
TDB C8 C CH3 0.000 -5.555 0.816 -5.393
TDB H83 H H 0.000 -5.010 1.596 -5.858
TDB H82 H H 0.000 -5.391 -0.090 -5.917
TDB H81 H H 0.000 -6.588 1.049 -5.408
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
TDB O16 n/a S15 START
TDB S15 O16 N1 .
TDB O15 S15 . .
TDB C15 S15 C16 .
TDB H151 C15 . .
TDB H152 C15 . .
TDB C16 C15 C17 .
TDB H161 C16 . .
TDB H162 C16 . .
TDB C17 C16 H171 .
TDB H173 C17 . .
TDB H172 C17 . .
TDB H171 C17 . .
TDB N1 S15 B1 .
TDB N2 N1 C2 .
TDB C2 N2 C14 .
TDB H2 C2 . .
TDB C14 C2 S1 .
TDB S1 C14 . .
TDB B1 N1 C13 .
TDB O1 B1 HO1 .
TDB HO1 O1 . .
TDB C13 B1 C12 .
TDB C12 C13 C7 .
TDB H12 C12 . .
TDB C7 C12 C8 .
TDB C8 C7 H81 .
TDB H83 C8 . .
TDB H82 C8 . .
TDB H81 C8 . END
TDB S1 C7 . ADD
TDB C13 C14 . 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
TDB S1 C7 single 1.745 0.020
TDB S1 C14 single 1.695 0.020
TDB C8 C7 single 1.506 0.020
TDB C7 C12 double 1.387 0.020
TDB H81 C8 single 1.059 0.020
TDB H82 C8 single 1.059 0.020
TDB H83 C8 single 1.059 0.020
TDB C12 C13 single 1.440 0.020
TDB H12 C12 single 1.083 0.020
TDB C13 C14 double 1.490 0.020
TDB C13 B1 single 1.495 0.020
TDB C14 C2 single 1.390 0.020
TDB C2 N2 double 1.337 0.020
TDB H2 C2 single 1.083 0.020
TDB N2 N1 single 1.400 0.020
TDB B1 N1 single 1.500 0.020
TDB N1 S15 single 1.600 0.020
TDB O1 B1 single 1.535 0.020
TDB HO1 O1 single 0.967 0.020
TDB O15 S15 double 1.436 0.020
TDB S15 O16 double 1.436 0.020
TDB C15 S15 single 1.662 0.020
TDB C16 C15 single 1.524 0.020
TDB H151 C15 single 1.092 0.020
TDB H152 C15 single 1.092 0.020
TDB C17 C16 single 1.513 0.020
TDB H161 C16 single 1.092 0.020
TDB H162 C16 single 1.092 0.020
TDB H171 C17 single 1.059 0.020
TDB H172 C17 single 1.059 0.020
TDB H173 C17 single 1.059 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
TDB O16 S15 O15 109.500 3.000
TDB O16 S15 C15 109.500 3.000
TDB O16 S15 N1 109.500 3.000
TDB O15 S15 C15 109.500 3.000
TDB O15 S15 N1 109.500 3.000
TDB C15 S15 N1 109.500 3.000
TDB S15 C15 H151 109.500 3.000
TDB S15 C15 H152 109.500 3.000
TDB S15 C15 C16 109.500 3.000
TDB H151 C15 H152 107.900 3.000
TDB H151 C15 C16 109.470 3.000
TDB H152 C15 C16 109.470 3.000
TDB C15 C16 H161 109.470 3.000
TDB C15 C16 H162 109.470 3.000
TDB C15 C16 C17 111.000 3.000
TDB H161 C16 H162 107.900 3.000
TDB H161 C16 C17 109.470 3.000
TDB H162 C16 C17 109.470 3.000
TDB C16 C17 H173 109.470 3.000
TDB C16 C17 H172 109.470 3.000
TDB C16 C17 H171 109.470 3.000
TDB H173 C17 H172 109.470 3.000
TDB H173 C17 H171 109.470 3.000
TDB H172 C17 H171 109.470 3.000
TDB S15 N1 N2 120.000 3.000
TDB S15 N1 B1 120.000 3.000
TDB N2 N1 B1 120.000 3.000
TDB N1 N2 C2 120.000 3.000
TDB N2 C2 H2 120.000 3.000
TDB N2 C2 C14 120.000 3.000
TDB H2 C2 C14 120.000 3.000
TDB C2 C14 S1 120.000 3.000
TDB C2 C14 C13 120.000 3.000
TDB S1 C14 C13 120.000 3.000
TDB C14 S1 C7 98.269 3.000
TDB N1 B1 O1 120.000 3.000
TDB N1 B1 C13 120.000 3.000
TDB O1 B1 C13 120.000 3.000
TDB B1 O1 HO1 120.000 3.000
TDB B1 C13 C12 120.000 3.000
TDB B1 C13 C14 120.000 3.000
TDB C12 C13 C14 120.000 3.000
TDB C13 C12 H12 108.000 3.000
TDB C13 C12 C7 108.000 3.000
TDB H12 C12 C7 126.000 3.000
TDB C12 C7 C8 108.000 3.000
TDB C12 C7 S1 108.000 3.000
TDB C8 C7 S1 108.000 3.000
TDB C7 C8 H83 109.470 3.000
TDB C7 C8 H82 109.470 3.000
TDB C7 C8 H81 109.470 3.000
TDB H83 C8 H82 109.470 3.000
TDB H83 C8 H81 109.470 3.000
TDB H82 C8 H81 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
TDB var_1 O16 S15 C15 C16 70.259 20.000 1
TDB var_2 S15 C15 C16 C17 -179.973 20.000 3
TDB var_3 C15 C16 C17 H171 179.997 20.000 3
TDB var_4 O16 S15 N1 B1 25.940 20.000 1
TDB CONST_1 S15 N1 N2 C2 180.000 0.000 0
TDB CONST_2 N1 N2 C2 C14 0.000 0.000 0
TDB CONST_3 N2 C2 C14 S1 180.000 0.000 0
TDB CONST_4 C2 C14 S1 C7 180.000 0.000 0
TDB CONST_5 C14 S1 C7 C12 0.000 0.000 0
TDB CONST_6 S15 N1 B1 C13 180.000 0.000 0
TDB var_5 N1 B1 O1 HO1 179.754 20.000 1
TDB CONST_7 N1 B1 C13 C12 180.000 0.000 0
TDB CONST_8 B1 C13 C14 C2 0.000 0.000 0
TDB CONST_9 B1 C13 C12 C7 180.000 0.000 0
TDB CONST_10 C13 C12 C7 C8 180.000 0.000 0
TDB var_6 C12 C7 C8 H81 179.948 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
TDB chir_01 S15 N1 O15 O16 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
TDB plan-1 C7 0.020
TDB plan-1 S1 0.020
TDB plan-1 C8 0.020
TDB plan-1 C12 0.020
TDB plan-1 C13 0.020
TDB plan-1 H12 0.020
TDB plan-1 C14 0.020
TDB plan-1 B1 0.020
TDB plan-1 C2 0.020
TDB plan-1 N2 0.020
TDB plan-1 N1 0.020
TDB plan-1 H2 0.020
TDB plan-1 S15 0.020
# ------------------------------------------------------
|
