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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
STT STT '"2-(5-methyl-4-oxo-2-thioxo-2,4-dihy' non-polymer 23 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_STT
#
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
STT SAE S S1 0.000 0.000 0.000 0.000
STT CBJ C CR5 0.000 -1.496 0.130 -0.550
STT SBA S S3 0.000 -2.049 0.052 -2.234
STT HSBA H H 0.000 -1.405 -0.120 -3.325
STT CBK C CR5 0.000 -3.574 0.261 -1.957
STT CAG C CH3 0.000 -4.672 0.305 -2.988
STT HAGB H H 0.000 -5.369 -0.469 -2.795
STT HAGA H H 0.000 -5.163 1.242 -2.942
STT HAG H H 0.000 -4.256 0.172 -3.953
STT CBI C CR5 0.000 -3.726 0.396 -0.581
STT OAA O O 0.000 -4.821 0.574 -0.077
STT NBM N NR5 0.000 -2.626 0.324 0.160
STT CAV C CH2 0.000 -2.640 0.449 1.619
STT HAV H H 0.000 -3.465 1.097 1.920
STT HAVA H H 0.000 -1.696 0.884 1.955
STT CAX C CH2 0.000 -2.819 -0.934 2.249
STT HAX H H 0.000 -1.994 -1.581 1.945
STT HAXA H H 0.000 -3.763 -1.367 1.911
STT SBN S ST 0.000 -2.835 -0.779 4.056
STT OAD O OS 0.000 -1.552 -0.400 4.535
STT OAC O OS 0.000 -4.008 -0.102 4.488
STT OAB O OH1 0.000 -3.018 -2.204 4.558
STT HOAB H H 0.000 -3.055 -2.349 5.497
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
STT SAE n/a CBJ START
STT CBJ SAE NBM .
STT SBA CBJ CBK .
STT HSBA SBA . .
STT CBK SBA CBI .
STT CAG CBK HAG .
STT HAGB CAG . .
STT HAGA CAG . .
STT HAG CAG . .
STT CBI CBK OAA .
STT OAA CBI . .
STT NBM CBJ CAV .
STT CAV NBM CAX .
STT HAV CAV . .
STT HAVA CAV . .
STT CAX CAV SBN .
STT HAX CAX . .
STT HAXA CAX . .
STT SBN CAX OAB .
STT OAD SBN . .
STT OAC SBN . .
STT OAB SBN HOAB .
STT HOAB OAB . END
STT NBM CBI . 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
STT OAD SBN double 1.436 0.020
STT SBN CAX single 1.662 0.020
STT OAC SBN double 1.436 0.020
STT OAB SBN single 1.635 0.020
STT HOAB OAB single 0.967 0.020
STT CAX CAV single 1.524 0.020
STT HAX CAX single 1.092 0.020
STT HAXA CAX single 1.092 0.020
STT CAV NBM single 1.462 0.020
STT HAV CAV single 1.092 0.020
STT HAVA CAV single 1.092 0.020
STT NBM CBJ single 1.337 0.020
STT NBM CBI single 1.337 0.020
STT CBI CBK single 1.490 0.020
STT OAA CBI double 1.285 0.020
STT SBA CBJ single 1.690 0.020
STT CBJ SAE double 1.645 0.020
STT CBK SBA double 1.690 0.020
STT CAG CBK single 1.506 0.020
STT HAG CAG single 1.059 0.020
STT HAGA CAG single 1.059 0.020
STT HAGB CAG single 1.059 0.020
STT HSBA SBA single 1.278 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
STT SAE CBJ SBA 108.000 3.000
STT SAE CBJ NBM 126.000 3.000
STT SBA CBJ NBM 108.000 3.000
STT CBJ SBA HSBA 102.992 3.000
STT CBJ SBA CBK 97.492 3.000
STT HSBA SBA CBK 102.838 3.000
STT SBA CBK CAG 108.000 3.000
STT SBA CBK CBI 108.000 3.000
STT CAG CBK CBI 126.000 3.000
STT CBK CAG HAGB 109.470 3.000
STT CBK CAG HAGA 109.470 3.000
STT CBK CAG HAG 109.470 3.000
STT HAGB CAG HAGA 109.470 3.000
STT HAGB CAG HAG 109.470 3.000
STT HAGA CAG HAG 109.470 3.000
STT CBK CBI OAA 108.000 3.000
STT CBK CBI NBM 108.000 3.000
STT OAA CBI NBM 108.000 3.000
STT CBJ NBM CAV 126.000 3.000
STT CBJ NBM CBI 108.000 3.000
STT CAV NBM CBI 126.000 3.000
STT NBM CAV HAV 109.500 3.000
STT NBM CAV HAVA 109.500 3.000
STT NBM CAV CAX 109.500 3.000
STT HAV CAV HAVA 107.900 3.000
STT HAV CAV CAX 109.470 3.000
STT HAVA CAV CAX 109.470 3.000
STT CAV CAX HAX 109.470 3.000
STT CAV CAX HAXA 109.470 3.000
STT CAV CAX SBN 109.500 3.000
STT HAX CAX HAXA 107.900 3.000
STT HAX CAX SBN 109.500 3.000
STT HAXA CAX SBN 109.500 3.000
STT CAX SBN OAD 109.500 3.000
STT CAX SBN OAC 109.500 3.000
STT CAX SBN OAB 109.500 3.000
STT OAD SBN OAC 109.500 3.000
STT OAD SBN OAB 109.500 3.000
STT OAC SBN OAB 109.500 3.000
STT SBN OAB HOAB 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
STT CONST_1 SAE CBJ SBA CBK 180.000 0.000 0
STT CONST_2 CBJ SBA CBK CBI 0.000 0.000 0
STT var_1 SBA CBK CAG HAG -0.051 20.000 1
STT CONST_3 SBA CBK CBI OAA 180.000 0.000 0
STT CONST_4 SAE CBJ NBM CAV 0.000 0.000 0
STT CONST_5 CBJ NBM CBI CBK 0.000 0.000 0
STT var_2 CBJ NBM CAV CAX -90.221 20.000 1
STT var_3 NBM CAV CAX SBN 179.983 20.000 3
STT var_4 CAV CAX SBN OAB 179.952 20.000 1
STT var_5 CAX SBN OAB HOAB -179.975 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
STT chir_01 SBN OAD OAB OAC negativ
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
STT plan-1 NBM 0.020
STT plan-1 CAV 0.020
STT plan-1 CBI 0.020
STT plan-1 CBJ 0.020
STT plan-1 SBA 0.020
STT plan-1 CBK 0.020
STT plan-1 OAA 0.020
STT plan-1 SAE 0.020
STT plan-1 CAG 0.020
# ------------------------------------------------------
|
