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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
LS3 LS3 '3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZO' non-polymer 43 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LS3
#
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
LS3 O28 O OS 0.000 0.000 0.000 0.000
LS3 S26 S ST 0.000 -1.183 -0.777 0.131
LS3 O27 O OS 0.000 -1.103 -2.195 0.096
LS3 C25 C CH2 0.000 -2.098 -0.253 1.636
LS3 H252 H H 0.000 -1.783 0.724 2.011
LS3 H251 H H 0.000 -2.047 -0.985 2.445
LS3 C29 C CH2 0.000 -2.428 -0.205 -1.095
LS3 H291 H H 0.000 -2.574 -0.908 -1.918
LS3 H292 H H 0.000 -2.208 0.785 -1.500
LS3 C30 C CR6 0.000 -3.699 -0.140 -0.246
LS3 C24 C CR6 0.000 -3.533 -0.163 1.117
LS3 C23 C CR16 0.000 -4.660 -0.100 1.943
LS3 H231 H H 0.000 -4.531 -0.111 3.018
LS3 C31 C CR16 0.000 -4.990 -0.058 -0.778
LS3 H311 H H 0.000 -5.120 -0.038 -1.853
LS3 C32 C CR16 0.000 -6.097 -0.002 0.034
LS3 H321 H H 0.000 -7.088 0.060 -0.398
LS3 C22 C CR6 0.000 -5.934 -0.025 1.412
LS3 N21 N NH1 0.000 -7.046 0.031 2.256
LS3 H21N H H 0.000 -6.922 0.014 3.259
LS3 C20 C C1 0.000 -8.297 0.110 1.727
LS3 H201 H H 0.000 -8.430 0.128 0.658
LS3 C19 C CR5 0.000 -9.384 0.166 2.551
LS3 C6 C CR5 0.000 -9.394 0.151 4.018
LS3 O5 O O 0.000 -8.414 0.083 4.739
LS3 C18 C CR56 0.000 -10.811 0.254 2.158
LS3 C8 C CR56 0.000 -11.546 0.294 3.350
LS3 N7 N NR15 0.000 -10.671 0.230 4.427
LS3 H7N H H 0.000 -10.967 0.241 5.424
LS3 C17 C CR16 0.000 -11.455 0.305 0.930
LS3 H171 H H 0.000 -10.882 0.275 0.012
LS3 C11 C CR6 0.000 -12.845 0.394 0.886
LS3 C10 C CR16 0.000 -13.577 0.433 2.076
LS3 H101 H H 0.000 -14.657 0.502 2.040
LS3 C9 C CR16 0.000 -12.936 0.383 3.291
LS3 H91 H H 0.000 -13.513 0.414 4.207
LS3 C12 C CR5 0.000 -13.544 0.448 -0.417
LS3 C16 C CR15 0.000 -14.705 -0.178 -0.738
LS3 H161 H H 0.000 -15.291 -0.814 -0.086
LS3 N15 N NRD5 0.000 -14.993 0.134 -2.011
LS3 C14 C CR15 0.000 -14.056 0.911 -2.477
LS3 H141 H H 0.000 -14.018 1.319 -3.480
LS3 O13 O O2 0.000 -13.147 1.124 -1.516
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
LS3 O28 n/a S26 START
LS3 S26 O28 C29 .
LS3 O27 S26 . .
LS3 C25 S26 H251 .
LS3 H252 C25 . .
LS3 H251 C25 . .
LS3 C29 S26 C30 .
LS3 H291 C29 . .
LS3 H292 C29 . .
LS3 C30 C29 C31 .
LS3 C24 C30 C23 .
LS3 C23 C24 H231 .
LS3 H231 C23 . .
LS3 C31 C30 C32 .
LS3 H311 C31 . .
LS3 C32 C31 C22 .
LS3 H321 C32 . .
LS3 C22 C32 N21 .
LS3 N21 C22 C20 .
LS3 H21N N21 . .
LS3 C20 N21 C19 .
LS3 H201 C20 . .
LS3 C19 C20 C18 .
LS3 C6 C19 O5 .
LS3 O5 C6 . .
LS3 C18 C19 C17 .
LS3 C8 C18 N7 .
LS3 N7 C8 H7N .
LS3 H7N N7 . .
LS3 C17 C18 C11 .
LS3 H171 C17 . .
LS3 C11 C17 C12 .
LS3 C10 C11 C9 .
LS3 H101 C10 . .
LS3 C9 C10 H91 .
LS3 H91 C9 . .
LS3 C12 C11 C16 .
LS3 C16 C12 N15 .
LS3 H161 C16 . .
LS3 N15 C16 C14 .
LS3 C14 N15 O13 .
LS3 H141 C14 . .
LS3 O13 C14 . END
LS3 C6 N7 . ADD
LS3 C8 C9 . ADD
LS3 C12 O13 . ADD
LS3 C22 C23 . ADD
LS3 C24 C25 . 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
LS3 O5 C6 double 1.285 0.020
LS3 C6 N7 single 1.340 0.020
LS3 C6 C19 single 1.490 0.020
LS3 N7 C8 single 1.340 0.020
LS3 H7N N7 single 1.040 0.020
LS3 C8 C9 double 1.390 0.020
LS3 C8 C18 single 1.490 0.020
LS3 C9 C10 single 1.390 0.020
LS3 H91 C9 single 1.083 0.020
LS3 C10 C11 double 1.390 0.020
LS3 H101 C10 single 1.083 0.020
LS3 C12 C11 single 1.490 0.020
LS3 C11 C17 single 1.390 0.020
LS3 C12 O13 single 1.370 0.020
LS3 C16 C12 double 1.387 0.020
LS3 O13 C14 single 1.380 0.020
LS3 C14 N15 double 1.350 0.020
LS3 H141 C14 single 1.083 0.020
LS3 N15 C16 single 1.350 0.020
LS3 H161 C16 single 1.083 0.020
LS3 C17 C18 double 1.390 0.020
LS3 H171 C17 single 1.083 0.020
LS3 C18 C19 single 1.490 0.020
LS3 C19 C20 double 1.483 0.020
LS3 C20 N21 single 1.330 0.020
LS3 H201 C20 single 1.077 0.020
LS3 N21 C22 single 1.350 0.020
LS3 H21N N21 single 1.010 0.020
LS3 C22 C23 double 1.390 0.020
LS3 C22 C32 single 1.390 0.020
LS3 C23 C24 single 1.390 0.020
LS3 H231 C23 single 1.083 0.020
LS3 C24 C25 single 1.511 0.020
LS3 C24 C30 double 1.487 0.020
LS3 C25 S26 single 1.662 0.020
LS3 H251 C25 single 1.092 0.020
LS3 H252 C25 single 1.092 0.020
LS3 O27 S26 double 1.436 0.020
LS3 S26 O28 double 1.436 0.020
LS3 C29 S26 single 1.662 0.020
LS3 C30 C29 single 1.511 0.020
LS3 H291 C29 single 1.092 0.020
LS3 H292 C29 single 1.092 0.020
LS3 C31 C30 single 1.390 0.020
LS3 C32 C31 double 1.390 0.020
LS3 H311 C31 single 1.083 0.020
LS3 H321 C32 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
LS3 O28 S26 O27 109.500 3.000
LS3 O28 S26 C25 109.500 3.000
LS3 O28 S26 C29 109.500 3.000
LS3 O27 S26 C25 109.500 3.000
LS3 O27 S26 C29 109.500 3.000
LS3 C25 S26 C29 109.500 3.000
LS3 S26 C25 H252 109.500 3.000
LS3 S26 C25 H251 109.500 3.000
LS3 S26 C25 C24 109.500 3.000
LS3 H252 C25 H251 107.900 3.000
LS3 H252 C25 C24 109.470 3.000
LS3 H251 C25 C24 109.470 3.000
LS3 S26 C29 H291 109.500 3.000
LS3 S26 C29 H292 109.500 3.000
LS3 S26 C29 C30 109.500 3.000
LS3 H291 C29 H292 107.900 3.000
LS3 H291 C29 C30 109.470 3.000
LS3 H292 C29 C30 109.470 3.000
LS3 C29 C30 C24 120.000 3.000
LS3 C29 C30 C31 120.000 3.000
LS3 C24 C30 C31 120.000 3.000
LS3 C30 C24 C23 120.000 3.000
LS3 C30 C24 C25 120.000 3.000
LS3 C23 C24 C25 120.000 3.000
LS3 C24 C23 H231 120.000 3.000
LS3 C24 C23 C22 120.000 3.000
LS3 H231 C23 C22 120.000 3.000
LS3 C30 C31 H311 120.000 3.000
LS3 C30 C31 C32 120.000 3.000
LS3 H311 C31 C32 120.000 3.000
LS3 C31 C32 H321 120.000 3.000
LS3 C31 C32 C22 120.000 3.000
LS3 H321 C32 C22 120.000 3.000
LS3 C32 C22 N21 120.000 3.000
LS3 C32 C22 C23 120.000 3.000
LS3 N21 C22 C23 120.000 3.000
LS3 C22 N21 H21N 120.000 3.000
LS3 C22 N21 C20 120.000 3.000
LS3 H21N N21 C20 120.000 3.000
LS3 N21 C20 H201 120.000 3.000
LS3 N21 C20 C19 120.000 3.000
LS3 H201 C20 C19 120.000 3.000
LS3 C20 C19 C6 117.000 3.000
LS3 C20 C19 C18 108.000 3.000
LS3 C6 C19 C18 108.000 3.000
LS3 C19 C6 O5 108.000 3.000
LS3 C19 C6 N7 108.000 3.000
LS3 O5 C6 N7 108.000 3.000
LS3 C19 C18 C8 108.000 3.000
LS3 C19 C18 C17 126.000 3.000
LS3 C8 C18 C17 120.000 3.000
LS3 C18 C8 N7 108.000 3.000
LS3 C18 C8 C9 120.000 3.000
LS3 N7 C8 C9 132.000 3.000
LS3 C8 N7 H7N 126.000 3.000
LS3 C8 N7 C6 108.000 3.000
LS3 H7N N7 C6 126.000 3.000
LS3 C18 C17 H171 120.000 3.000
LS3 C18 C17 C11 120.000 3.000
LS3 H171 C17 C11 120.000 3.000
LS3 C17 C11 C10 120.000 3.000
LS3 C17 C11 C12 120.000 3.000
LS3 C10 C11 C12 120.000 3.000
LS3 C11 C10 H101 120.000 3.000
LS3 C11 C10 C9 120.000 3.000
LS3 H101 C10 C9 120.000 3.000
LS3 C10 C9 H91 120.000 3.000
LS3 C10 C9 C8 120.000 3.000
LS3 H91 C9 C8 120.000 3.000
LS3 C11 C12 C16 126.000 3.000
LS3 C11 C12 O13 126.000 3.000
LS3 C16 C12 O13 108.000 3.000
LS3 C12 C16 H161 126.000 3.000
LS3 C12 C16 N15 108.000 3.000
LS3 H161 C16 N15 126.000 3.000
LS3 C16 N15 C14 108.000 3.000
LS3 N15 C14 H141 126.000 3.000
LS3 N15 C14 O13 108.000 3.000
LS3 H141 C14 O13 126.000 3.000
LS3 C14 O13 C12 108.000 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
LS3 var_1 O28 S26 C25 C24 120.000 20.000 1
LS3 var_2 O28 S26 C29 C30 -120.000 20.000 1
LS3 var_3 S26 C29 C30 C31 -150.000 20.000 2
LS3 CONST_1 C29 C30 C24 C23 180.000 0.000 0
LS3 var_4 C30 C24 C25 S26 -30.000 20.000 2
LS3 CONST_2 C30 C24 C23 C22 0.000 0.000 0
LS3 CONST_3 C29 C30 C31 C32 180.000 0.000 0
LS3 CONST_4 C30 C31 C32 C22 0.000 0.000 0
LS3 CONST_5 C31 C32 C22 N21 180.000 0.000 0
LS3 CONST_6 C32 C22 C23 C24 0.000 0.000 0
LS3 var_5 C32 C22 N21 C20 -0.017 20.000 1
LS3 var_6 C22 N21 C20 C19 -179.948 20.000 1
LS3 CONST_7 N21 C20 C19 C18 179.992 0.000 0
LS3 CONST_8 C20 C19 C6 O5 0.000 0.000 0
LS3 CONST_9 C19 C6 N7 C8 0.000 0.000 0
LS3 CONST_10 C20 C19 C18 C17 0.000 0.000 0
LS3 CONST_11 C19 C18 C8 N7 0.000 0.000 0
LS3 CONST_12 C18 C8 C9 C10 0.000 0.000 0
LS3 CONST_13 C18 C8 N7 C6 0.000 0.000 0
LS3 CONST_14 C19 C18 C17 C11 180.000 0.000 0
LS3 CONST_15 C18 C17 C11 C12 180.000 0.000 0
LS3 CONST_16 C17 C11 C10 C9 0.000 0.000 0
LS3 CONST_17 C11 C10 C9 C8 0.000 0.000 0
LS3 var_7 C17 C11 C12 C16 139.964 20.000 1
LS3 CONST_18 C11 C12 O13 C14 180.000 0.000 0
LS3 CONST_19 C11 C12 C16 N15 180.000 0.000 0
LS3 CONST_20 C12 C16 N15 C14 0.000 0.000 0
LS3 CONST_21 C16 N15 C14 O13 0.000 0.000 0
LS3 CONST_22 N15 C14 O13 C12 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
LS3 chir_01 S26 C25 O27 O28 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
LS3 plan-1 C6 0.020
LS3 plan-1 O5 0.020
LS3 plan-1 N7 0.020
LS3 plan-1 C19 0.020
LS3 plan-1 C8 0.020
LS3 plan-1 H7N 0.020
LS3 plan-1 C9 0.020
LS3 plan-1 C18 0.020
LS3 plan-1 C10 0.020
LS3 plan-1 C11 0.020
LS3 plan-1 C17 0.020
LS3 plan-1 H91 0.020
LS3 plan-1 H101 0.020
LS3 plan-1 C12 0.020
LS3 plan-1 H171 0.020
LS3 plan-1 C20 0.020
LS3 plan-1 N21 0.020
LS3 plan-1 H201 0.020
LS3 plan-1 H21N 0.020
LS3 plan-2 C12 0.020
LS3 plan-2 C11 0.020
LS3 plan-2 O13 0.020
LS3 plan-2 C16 0.020
LS3 plan-2 C14 0.020
LS3 plan-2 N15 0.020
LS3 plan-2 H141 0.020
LS3 plan-2 H161 0.020
LS3 plan-3 N21 0.020
LS3 plan-3 C20 0.020
LS3 plan-3 C22 0.020
LS3 plan-3 H21N 0.020
LS3 plan-3 H201 0.020
LS3 plan-4 C22 0.020
LS3 plan-4 N21 0.020
LS3 plan-4 C23 0.020
LS3 plan-4 C32 0.020
LS3 plan-4 C24 0.020
LS3 plan-4 C30 0.020
LS3 plan-4 C31 0.020
LS3 plan-4 H231 0.020
LS3 plan-4 C25 0.020
LS3 plan-4 C29 0.020
LS3 plan-4 H311 0.020
LS3 plan-4 H321 0.020
LS3 plan-4 H21N 0.020
# ------------------------------------------------------
|
