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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
SPI SPI 'N-HYDROXY-1-(4-METHOXYPHENYL)SULFONY' non-polymer 54 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPI
#
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
SPI OB O O 0.000 0.000 0.000 0.000
SPI C20 C C 0.000 -0.729 0.177 -0.953
SPI NA N NH1 0.000 -0.202 0.398 -2.173
SPI HNA H H 0.000 -0.810 0.545 -2.967
SPI OA O OH1 0.000 1.203 0.424 -2.344
SPI HOA H H 0.000 1.589 0.583 -3.220
SPI C8 C CH1 0.000 -2.226 0.149 -0.772
SPI HC81 H H 0.000 -2.719 0.249 -1.749
SPI C9 C CH2 0.000 -2.641 -1.179 -0.114
SPI HC91 H H 0.000 -2.023 -1.366 0.767
SPI HC92 H H 0.000 -2.518 -1.999 -0.824
SPI N2 N N 0.000 -4.050 -1.081 0.285
SPI C12 C C 0.000 -4.948 -1.990 -0.143
SPI O5 O O2 0.000 -6.238 -1.891 0.230
SPI C13 C CH2 0.000 -7.206 -2.870 -0.231
SPI H131 H H 0.000 -6.907 -3.864 0.111
SPI H132 H H 0.000 -7.243 -2.858 -1.322
SPI C14 C CR6 0.000 -8.565 -2.534 0.324
SPI C19 C CR16 0.000 -8.966 -3.060 1.538
SPI H191 H H 0.000 -8.304 -3.717 2.089
SPI C18 C CR16 0.000 -10.211 -2.748 2.050
SPI H181 H H 0.000 -10.521 -3.154 3.005
SPI C17 C CR16 0.000 -11.059 -1.918 1.344
SPI H171 H H 0.000 -12.037 -1.677 1.743
SPI C16 C CR16 0.000 -10.662 -1.396 0.127
SPI H161 H H 0.000 -11.328 -0.745 -0.426
SPI C15 C CR16 0.000 -9.415 -1.705 -0.382
SPI H151 H H 0.000 -9.103 -1.296 -1.335
SPI O4 O O 0.000 -4.595 -2.901 -0.865
SPI C10 C CH2 0.000 -4.465 0.025 1.159
SPI H101 H H 0.000 -3.980 -0.071 2.132
SPI H102 H H 0.000 -5.549 0.007 1.290
SPI C11 C CH2 0.000 -4.049 1.348 0.506
SPI H111 H H 0.000 -4.172 2.167 1.218
SPI H112 H H 0.000 -4.666 1.538 -0.375
SPI N1 N N 0.000 -2.638 1.250 0.107
SPI S1 S ST 0.000 -1.535 2.369 0.633
SPI O1 O OS 0.000 -2.295 3.493 1.053
SPI O2 O OS 0.000 -0.510 2.390 -0.351
SPI C1 C CR6 0.000 -0.787 1.723 2.091
SPI C6 C CR16 0.000 -1.559 1.477 3.211
SPI HC61 H H 0.000 -2.621 1.685 3.193
SPI C5 C CR16 0.000 -0.975 0.965 4.354
SPI HC51 H H 0.000 -1.582 0.762 5.228
SPI C4 C CR6 0.000 0.388 0.712 4.382
SPI O3 O O2 0.000 0.966 0.215 5.507
SPI C7 C CH3 0.000 -0.075 0.070 6.475
SPI HC73 H H 0.000 -0.516 1.014 6.665
SPI HC72 H H 0.000 -0.812 -0.596 6.106
SPI HC71 H H 0.000 0.330 -0.317 7.374
SPI C3 C CR16 0.000 1.161 0.962 3.256
SPI HC31 H H 0.000 2.225 0.762 3.274
SPI C2 C CR16 0.000 0.571 1.466 2.114
SPI HC21 H H 0.000 1.173 1.660 1.235
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
SPI OB n/a C20 START
SPI C20 OB C8 .
SPI NA C20 OA .
SPI HNA NA . .
SPI OA NA HOA .
SPI HOA OA . .
SPI C8 C20 C9 .
SPI HC81 C8 . .
SPI C9 C8 N2 .
SPI HC91 C9 . .
SPI HC92 C9 . .
SPI N2 C9 C10 .
SPI C12 N2 O4 .
SPI O5 C12 C13 .
SPI C13 O5 C14 .
SPI H131 C13 . .
SPI H132 C13 . .
SPI C14 C13 C19 .
SPI C19 C14 C18 .
SPI H191 C19 . .
SPI C18 C19 C17 .
SPI H181 C18 . .
SPI C17 C18 C16 .
SPI H171 C17 . .
SPI C16 C17 C15 .
SPI H161 C16 . .
SPI C15 C16 H151 .
SPI H151 C15 . .
SPI O4 C12 . .
SPI C10 N2 C11 .
SPI H101 C10 . .
SPI H102 C10 . .
SPI C11 C10 N1 .
SPI H111 C11 . .
SPI H112 C11 . .
SPI N1 C11 S1 .
SPI S1 N1 C1 .
SPI O1 S1 . .
SPI O2 S1 . .
SPI C1 S1 C6 .
SPI C6 C1 C5 .
SPI HC61 C6 . .
SPI C5 C6 C4 .
SPI HC51 C5 . .
SPI C4 C5 C3 .
SPI O3 C4 C7 .
SPI C7 O3 HC71 .
SPI HC73 C7 . .
SPI HC72 C7 . .
SPI HC71 C7 . .
SPI C3 C4 C2 .
SPI HC31 C3 . .
SPI C2 C3 HC21 .
SPI HC21 C2 . END
SPI C1 C2 . ADD
SPI N1 C8 . ADD
SPI C14 C15 . 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
SPI O1 S1 double 1.436 0.020
SPI O2 S1 double 1.436 0.020
SPI C1 S1 single 1.595 0.020
SPI S1 N1 single 1.520 0.020
SPI C1 C2 double 1.390 0.020
SPI C6 C1 single 1.390 0.020
SPI C2 C3 single 1.390 0.020
SPI HC21 C2 single 1.083 0.020
SPI C3 C4 double 1.390 0.020
SPI HC31 C3 single 1.083 0.020
SPI C4 C5 single 1.390 0.020
SPI O3 C4 single 1.370 0.020
SPI C5 C6 double 1.390 0.020
SPI HC51 C5 single 1.083 0.020
SPI HC61 C6 single 1.083 0.020
SPI C7 O3 single 1.426 0.020
SPI HC71 C7 single 1.059 0.020
SPI HC72 C7 single 1.059 0.020
SPI HC73 C7 single 1.059 0.020
SPI N1 C8 single 1.455 0.020
SPI N1 C11 single 1.455 0.020
SPI C9 C8 single 1.524 0.020
SPI C8 C20 single 1.500 0.020
SPI HC81 C8 single 1.099 0.020
SPI N2 C9 single 1.455 0.020
SPI HC91 C9 single 1.092 0.020
SPI HC92 C9 single 1.092 0.020
SPI C10 N2 single 1.455 0.020
SPI C12 N2 single 1.330 0.020
SPI C11 C10 single 1.524 0.020
SPI H101 C10 single 1.092 0.020
SPI H102 C10 single 1.092 0.020
SPI H111 C11 single 1.092 0.020
SPI H112 C11 single 1.092 0.020
SPI O4 C12 double 1.220 0.020
SPI O5 C12 single 1.454 0.020
SPI C13 O5 single 1.426 0.020
SPI C14 C13 single 1.511 0.020
SPI H131 C13 single 1.092 0.020
SPI H132 C13 single 1.092 0.020
SPI C14 C15 double 1.390 0.020
SPI C19 C14 single 1.390 0.020
SPI C15 C16 single 1.390 0.020
SPI H151 C15 single 1.083 0.020
SPI C16 C17 double 1.390 0.020
SPI H161 C16 single 1.083 0.020
SPI C17 C18 single 1.390 0.020
SPI H171 C17 single 1.083 0.020
SPI C18 C19 double 1.390 0.020
SPI H181 C18 single 1.083 0.020
SPI H191 C19 single 1.083 0.020
SPI NA C20 single 1.330 0.020
SPI C20 OB double 1.220 0.020
SPI OA NA single 1.392 0.020
SPI HNA NA single 1.010 0.020
SPI HOA OA single 0.967 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
SPI OB C20 NA 123.000 3.000
SPI OB C20 C8 120.500 3.000
SPI NA C20 C8 116.500 3.000
SPI C20 NA HNA 120.000 3.000
SPI C20 NA OA 120.000 3.000
SPI HNA NA OA 120.200 3.000
SPI NA OA HOA 120.000 3.000
SPI C20 C8 HC81 108.810 3.000
SPI C20 C8 C9 109.470 3.000
SPI C20 C8 N1 111.600 3.000
SPI HC81 C8 C9 108.340 3.000
SPI HC81 C8 N1 109.470 3.000
SPI C9 C8 N1 105.000 3.000
SPI C8 C9 HC91 109.470 3.000
SPI C8 C9 HC92 109.470 3.000
SPI C8 C9 N2 105.000 3.000
SPI HC91 C9 HC92 107.900 3.000
SPI HC91 C9 N2 109.470 3.000
SPI HC92 C9 N2 109.470 3.000
SPI C9 N2 C12 127.000 3.000
SPI C9 N2 C10 120.000 3.000
SPI C12 N2 C10 127.000 3.000
SPI N2 C12 O5 120.000 3.000
SPI N2 C12 O4 123.000 3.000
SPI O5 C12 O4 119.000 3.000
SPI C12 O5 C13 120.000 3.000
SPI O5 C13 H131 109.470 3.000
SPI O5 C13 H132 109.470 3.000
SPI O5 C13 C14 109.470 3.000
SPI H131 C13 H132 107.900 3.000
SPI H131 C13 C14 109.470 3.000
SPI H132 C13 C14 109.470 3.000
SPI C13 C14 C19 120.000 3.000
SPI C13 C14 C15 120.000 3.000
SPI C19 C14 C15 120.000 3.000
SPI C14 C19 H191 120.000 3.000
SPI C14 C19 C18 120.000 3.000
SPI H191 C19 C18 120.000 3.000
SPI C19 C18 H181 120.000 3.000
SPI C19 C18 C17 120.000 3.000
SPI H181 C18 C17 120.000 3.000
SPI C18 C17 H171 120.000 3.000
SPI C18 C17 C16 120.000 3.000
SPI H171 C17 C16 120.000 3.000
SPI C17 C16 H161 120.000 3.000
SPI C17 C16 C15 120.000 3.000
SPI H161 C16 C15 120.000 3.000
SPI C16 C15 H151 120.000 3.000
SPI C16 C15 C14 120.000 3.000
SPI H151 C15 C14 120.000 3.000
SPI N2 C10 H101 109.470 3.000
SPI N2 C10 H102 109.470 3.000
SPI N2 C10 C11 105.000 3.000
SPI H101 C10 H102 107.900 3.000
SPI H101 C10 C11 109.470 3.000
SPI H102 C10 C11 109.470 3.000
SPI C10 C11 H111 109.470 3.000
SPI C10 C11 H112 109.470 3.000
SPI C10 C11 N1 105.000 3.000
SPI H111 C11 H112 107.900 3.000
SPI H111 C11 N1 109.470 3.000
SPI H112 C11 N1 109.470 3.000
SPI C11 N1 S1 120.000 3.000
SPI C11 N1 C8 112.000 3.000
SPI S1 N1 C8 120.000 3.000
SPI N1 S1 O1 109.500 3.000
SPI N1 S1 O2 109.500 3.000
SPI N1 S1 C1 109.500 3.000
SPI O1 S1 O2 109.500 3.000
SPI O1 S1 C1 109.500 3.000
SPI O2 S1 C1 109.500 3.000
SPI S1 C1 C6 120.000 3.000
SPI S1 C1 C2 120.000 3.000
SPI C6 C1 C2 120.000 3.000
SPI C1 C6 HC61 120.000 3.000
SPI C1 C6 C5 120.000 3.000
SPI HC61 C6 C5 120.000 3.000
SPI C6 C5 HC51 120.000 3.000
SPI C6 C5 C4 120.000 3.000
SPI HC51 C5 C4 120.000 3.000
SPI C5 C4 O3 120.000 3.000
SPI C5 C4 C3 120.000 3.000
SPI O3 C4 C3 120.000 3.000
SPI C4 O3 C7 120.000 3.000
SPI O3 C7 HC73 109.470 3.000
SPI O3 C7 HC72 109.470 3.000
SPI O3 C7 HC71 109.470 3.000
SPI HC73 C7 HC72 109.470 3.000
SPI HC73 C7 HC71 109.470 3.000
SPI HC72 C7 HC71 109.470 3.000
SPI C4 C3 HC31 120.000 3.000
SPI C4 C3 C2 120.000 3.000
SPI HC31 C3 C2 120.000 3.000
SPI C3 C2 HC21 120.000 3.000
SPI C3 C2 C1 120.000 3.000
SPI HC21 C2 C1 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
SPI CONST_1 OB C20 NA OA 0.000 0.000 0
SPI var_1 C20 NA OA HOA -179.987 20.000 1
SPI var_2 OB C20 C8 C9 -55.099 20.000 3
SPI var_3 C20 C8 C9 N2 180.000 20.000 3
SPI var_4 C8 C9 N2 C10 -60.000 20.000 1
SPI CONST_2 C9 N2 C12 O4 0.000 0.000 0
SPI var_5 N2 C12 O5 C13 -179.963 20.000 1
SPI var_6 C12 O5 C13 C14 -179.936 20.000 1
SPI var_7 O5 C13 C14 C19 -90.294 20.000 2
SPI CONST_3 C13 C14 C15 C16 180.000 0.000 0
SPI CONST_4 C13 C14 C19 C18 180.000 0.000 0
SPI CONST_5 C14 C19 C18 C17 0.000 0.000 0
SPI CONST_6 C19 C18 C17 C16 0.000 0.000 0
SPI CONST_7 C18 C17 C16 C15 0.000 0.000 0
SPI CONST_8 C17 C16 C15 C14 0.000 0.000 0
SPI var_8 C9 N2 C10 C11 60.000 20.000 1
SPI var_9 N2 C10 C11 N1 -60.000 20.000 3
SPI var_10 C10 C11 N1 S1 -120.000 20.000 1
SPI var_11 C11 N1 C8 C20 180.000 20.000 3
SPI var_12 C11 N1 S1 C1 93.886 20.000 1
SPI var_13 N1 S1 C1 C6 -62.354 20.000 1
SPI CONST_9 S1 C1 C2 C3 180.000 0.000 0
SPI CONST_10 S1 C1 C6 C5 180.000 0.000 0
SPI CONST_11 C1 C6 C5 C4 0.000 0.000 0
SPI CONST_12 C6 C5 C4 C3 0.000 0.000 0
SPI var_14 C5 C4 O3 C7 -0.293 20.000 1
SPI var_15 C4 O3 C7 HC71 -179.996 20.000 1
SPI CONST_13 C5 C4 C3 C2 0.000 0.000 0
SPI CONST_14 C4 C3 C2 C1 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
SPI chir_01 S1 O1 O2 C1 negativ
SPI chir_02 C8 N1 C9 C20 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
SPI plan-1 C1 0.020
SPI plan-1 S1 0.020
SPI plan-1 C2 0.020
SPI plan-1 C6 0.020
SPI plan-1 C3 0.020
SPI plan-1 C4 0.020
SPI plan-1 C5 0.020
SPI plan-1 HC21 0.020
SPI plan-1 HC31 0.020
SPI plan-1 O3 0.020
SPI plan-1 HC51 0.020
SPI plan-1 HC61 0.020
SPI plan-2 N1 0.020
SPI plan-2 S1 0.020
SPI plan-2 C8 0.020
SPI plan-2 C11 0.020
SPI plan-3 N2 0.020
SPI plan-3 C9 0.020
SPI plan-3 C10 0.020
SPI plan-3 C12 0.020
SPI plan-4 C12 0.020
SPI plan-4 N2 0.020
SPI plan-4 O4 0.020
SPI plan-4 O5 0.020
SPI plan-5 C14 0.020
SPI plan-5 C13 0.020
SPI plan-5 C15 0.020
SPI plan-5 C19 0.020
SPI plan-5 C16 0.020
SPI plan-5 C17 0.020
SPI plan-5 C18 0.020
SPI plan-5 H151 0.020
SPI plan-5 H161 0.020
SPI plan-5 H171 0.020
SPI plan-5 H181 0.020
SPI plan-5 H191 0.020
SPI plan-6 C20 0.020
SPI plan-6 C8 0.020
SPI plan-6 NA 0.020
SPI plan-6 OB 0.020
SPI plan-6 HNA 0.020
SPI plan-7 NA 0.020
SPI plan-7 C20 0.020
SPI plan-7 OA 0.020
SPI plan-7 HNA 0.020
# ------------------------------------------------------
|
