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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
STC STC '3-[(4-CHLOROANILINO)SULFONYL]THIOPHE' non-polymer 26 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_STC
#
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
STC O24 O OC -0.500 0.000 0.000 0.000
STC C21 C C 0.000 -0.560 0.251 1.090
STC O23 O OC -0.500 -0.018 1.027 1.907
STC C18 C CR5 0.000 -1.850 -0.364 1.408
STC S20 S S2 0.000 -2.921 -0.071 2.804
STC C22 C CR15 0.000 -4.186 -1.184 2.399
STC H221 H H 0.000 -5.099 -1.391 2.944
STC C19 C CR15 0.000 -3.756 -1.733 1.232
STC H191 H H 0.000 -4.350 -2.485 0.728
STC C15 C CR5 0.000 -2.560 -1.322 0.700
STC S13 S ST 0.000 -1.946 -1.992 -0.809
STC O16 O OS 0.000 -0.600 -2.361 -0.548
STC O17 O OS 0.000 -2.961 -2.867 -1.283
STC N1 N NH1 0.000 -1.871 -0.755 -1.905
STC HN11 H H 0.000 -0.976 -0.448 -2.259
STC C2 C CR6 0.000 -3.044 -0.136 -2.342
STC C4 C CR16 0.000 -4.265 -0.481 -1.778
STC H41 H H 0.000 -4.309 -1.235 -1.002
STC C6 C CR16 0.000 -5.422 0.137 -2.207
STC H61 H H 0.000 -6.373 -0.126 -1.761
STC C7 C CR6 0.000 -5.368 1.092 -3.206
STC CL8 CL CL 0.000 -6.826 1.863 -3.748
STC C5 C CR16 0.000 -4.154 1.436 -3.773
STC H51 H H 0.000 -4.115 2.185 -4.554
STC C3 C CR16 0.000 -2.993 0.824 -3.344
STC H31 H H 0.000 -2.043 1.093 -3.789
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
STC O24 n/a C21 START
STC C21 O24 C18 .
STC O23 C21 . .
STC C18 C21 S20 .
STC S20 C18 C22 .
STC C22 S20 C19 .
STC H221 C22 . .
STC C19 C22 C15 .
STC H191 C19 . .
STC C15 C19 S13 .
STC S13 C15 N1 .
STC O16 S13 . .
STC O17 S13 . .
STC N1 S13 C2 .
STC HN11 N1 . .
STC C2 N1 C4 .
STC C4 C2 C6 .
STC H41 C4 . .
STC C6 C4 C7 .
STC H61 C6 . .
STC C7 C6 C5 .
STC CL8 C7 . .
STC C5 C7 C3 .
STC H51 C5 . .
STC C3 C5 H31 .
STC H31 C3 . END
STC C2 C3 . ADD
STC C15 C18 . 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
STC C2 N1 single 1.350 0.020
STC N1 S13 single 1.600 0.020
STC HN11 N1 single 1.010 0.020
STC C2 C3 double 1.390 0.020
STC C4 C2 single 1.390 0.020
STC C3 C5 single 1.390 0.020
STC H31 C3 single 1.083 0.020
STC C6 C4 double 1.390 0.020
STC H41 C4 single 1.083 0.020
STC C5 C7 double 1.390 0.020
STC H51 C5 single 1.083 0.020
STC C7 C6 single 1.390 0.020
STC H61 C6 single 1.083 0.020
STC CL8 C7 single 1.795 0.020
STC S13 C15 single 1.645 0.020
STC O16 S13 double 1.436 0.020
STC O17 S13 double 1.436 0.020
STC C15 C18 double 1.490 0.020
STC C15 C19 single 1.387 0.020
STC S20 C18 single 1.745 0.020
STC C18 C21 single 1.490 0.020
STC C19 C22 double 1.380 0.020
STC H191 C19 single 1.083 0.020
STC C22 S20 single 1.745 0.020
STC O23 C21 deloc 1.250 0.020
STC C21 O24 deloc 1.250 0.020
STC H221 C22 single 1.083 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
STC O24 C21 O23 123.000 3.000
STC O24 C21 C18 120.000 3.000
STC O23 C21 C18 120.000 3.000
STC C21 C18 S20 108.000 3.000
STC C21 C18 C15 117.000 3.000
STC S20 C18 C15 108.000 3.000
STC C18 S20 C22 98.652 3.000
STC S20 C22 H221 108.000 3.000
STC S20 C22 C19 108.000 3.000
STC H221 C22 C19 126.000 3.000
STC C22 C19 H191 126.000 3.000
STC C22 C19 C15 108.000 3.000
STC H191 C19 C15 126.000 3.000
STC C19 C15 S13 108.000 3.000
STC C19 C15 C18 108.000 3.000
STC S13 C15 C18 108.000 3.000
STC C15 S13 O16 109.500 3.000
STC C15 S13 O17 109.500 3.000
STC C15 S13 N1 109.500 3.000
STC O16 S13 O17 109.500 3.000
STC O16 S13 N1 109.500 3.000
STC O17 S13 N1 109.500 3.000
STC S13 N1 HN11 120.000 3.000
STC S13 N1 C2 120.000 3.000
STC HN11 N1 C2 120.000 3.000
STC N1 C2 C4 120.000 3.000
STC N1 C2 C3 120.000 3.000
STC C4 C2 C3 120.000 3.000
STC C2 C4 H41 120.000 3.000
STC C2 C4 C6 120.000 3.000
STC H41 C4 C6 120.000 3.000
STC C4 C6 H61 120.000 3.000
STC C4 C6 C7 120.000 3.000
STC H61 C6 C7 120.000 3.000
STC C6 C7 CL8 120.000 3.000
STC C6 C7 C5 120.000 3.000
STC CL8 C7 C5 120.000 3.000
STC C7 C5 H51 120.000 3.000
STC C7 C5 C3 120.000 3.000
STC H51 C5 C3 120.000 3.000
STC C5 C3 H31 120.000 3.000
STC C5 C3 C2 120.000 3.000
STC H31 C3 C2 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
STC var_1 O24 C21 C18 S20 -173.994 20.000 1
STC CONST_1 C21 C18 S20 C22 180.000 0.000 0
STC CONST_2 C18 S20 C22 C19 0.000 0.000 0
STC CONST_3 S20 C22 C19 C15 0.000 0.000 0
STC CONST_4 C22 C19 C15 S13 180.000 0.000 0
STC CONST_5 C19 C15 C18 C21 180.000 0.000 0
STC var_2 C19 C15 S13 N1 116.635 20.000 1
STC var_3 C15 S13 N1 C2 -65.466 20.000 1
STC var_4 S13 N1 C2 C4 5.261 20.000 1
STC CONST_6 N1 C2 C3 C5 180.000 0.000 0
STC CONST_7 N1 C2 C4 C6 180.000 0.000 0
STC CONST_8 C2 C4 C6 C7 0.000 0.000 0
STC CONST_9 C4 C6 C7 C5 0.000 0.000 0
STC CONST_10 C6 C7 C5 C3 0.000 0.000 0
STC CONST_11 C7 C5 C3 C2 0.000 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
STC chir_01 S13 N1 C15 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
STC plan-1 N1 0.020
STC plan-1 C2 0.020
STC plan-1 S13 0.020
STC plan-1 HN11 0.020
STC plan-2 C2 0.020
STC plan-2 N1 0.020
STC plan-2 C3 0.020
STC plan-2 C4 0.020
STC plan-2 C5 0.020
STC plan-2 C6 0.020
STC plan-2 C7 0.020
STC plan-2 H31 0.020
STC plan-2 H41 0.020
STC plan-2 H51 0.020
STC plan-2 H61 0.020
STC plan-2 CL8 0.020
STC plan-2 HN11 0.020
STC plan-3 C15 0.020
STC plan-3 S13 0.020
STC plan-3 C18 0.020
STC plan-3 C19 0.020
STC plan-3 S20 0.020
STC plan-3 C22 0.020
STC plan-3 C21 0.020
STC plan-3 H191 0.020
STC plan-3 H221 0.020
STC plan-4 C21 0.020
STC plan-4 C18 0.020
STC plan-4 O23 0.020
STC plan-4 O24 0.020
# ------------------------------------------------------
|
