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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
LS5 LS5 '3-{[4-([AMINO(IMINO)METHYL]AMINOSULF' non-polymer 40 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LS5
#
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
LS5 O32 O OS 0.000 0.000 0.000 0.000
LS5 S30 S ST 0.000 -0.826 0.344 -1.104
LS5 O31 O OS 0.000 -0.747 -0.230 -2.400
LS5 N33 N NH1 0.000 -0.630 1.973 -1.320
LS5 H33N H H 0.000 0.020 2.485 -0.740
LS5 C35 C C 0.000 -1.351 2.630 -2.289
LS5 N37 N NH2 0.000 -1.216 3.989 -2.445
LS5 H372 H H 0.000 -0.584 4.521 -1.850
LS5 H371 H H 0.000 -1.744 4.487 -3.159
LS5 N36 N N 0.000 -2.164 1.962 -3.060
LS5 H36N H H 0.000 -2.269 1.011 -2.961
LS5 C23 C CR6 0.000 -2.482 0.080 -0.562
LS5 C22 C CR16 0.000 -3.461 -0.256 -1.477
LS5 H221 H H 0.000 -3.210 -0.356 -2.526
LS5 C21 C CR16 0.000 -4.760 -0.464 -1.057
LS5 H211 H H 0.000 -5.527 -0.728 -1.775
LS5 C24 C CR16 0.000 -2.798 0.204 0.778
LS5 H241 H H 0.000 -2.027 0.460 1.494
LS5 C25 C CR16 0.000 -4.096 0.002 1.205
LS5 H251 H H 0.000 -4.344 0.107 2.254
LS5 C20 C CR6 0.000 -5.082 -0.335 0.288
LS5 N17 N NH1 0.000 -6.394 -0.545 0.717
LS5 H17N H H 0.000 -7.111 -0.791 0.049
LS5 C12 C C1 0.000 -6.708 -0.418 2.035
LS5 H121 H H 0.000 -5.944 -0.156 2.747
LS5 C3 C CR5 0.000 -7.990 -0.624 2.455
LS5 C2 C CR5 0.000 -9.151 -0.985 1.634
LS5 O11 O O 0.000 -9.149 -1.160 0.428
LS5 C9 C CR56 0.000 -8.511 -0.538 3.840
LS5 C4 C CR16 0.000 -7.923 -0.231 5.062
LS5 H41 H H 0.000 -6.867 0.002 5.114
LS5 C8 C CR56 0.000 -9.879 -0.827 3.765
LS5 N1 N NR15 0.000 -10.218 -1.089 2.444
LS5 H1N H H 0.000 -11.176 -1.335 2.122
LS5 C7 C CR16 0.000 -10.638 -0.815 4.931
LS5 H71 H H 0.000 -11.697 -1.041 4.889
LS5 C6 C CR16 0.000 -10.044 -0.515 6.140
LS5 H61 H H 0.000 -10.641 -0.507 7.044
LS5 C5 C CR16 0.000 -8.691 -0.224 6.208
LS5 H51 H H 0.000 -8.236 0.009 7.162
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
LS5 O32 n/a S30 START
LS5 S30 O32 C23 .
LS5 O31 S30 . .
LS5 N33 S30 C35 .
LS5 H33N N33 . .
LS5 C35 N33 N36 .
LS5 N37 C35 H371 .
LS5 H372 N37 . .
LS5 H371 N37 . .
LS5 N36 C35 H36N .
LS5 H36N N36 . .
LS5 C23 S30 C24 .
LS5 C22 C23 C21 .
LS5 H221 C22 . .
LS5 C21 C22 H211 .
LS5 H211 C21 . .
LS5 C24 C23 C25 .
LS5 H241 C24 . .
LS5 C25 C24 C20 .
LS5 H251 C25 . .
LS5 C20 C25 N17 .
LS5 N17 C20 C12 .
LS5 H17N N17 . .
LS5 C12 N17 C3 .
LS5 H121 C12 . .
LS5 C3 C12 C9 .
LS5 C2 C3 O11 .
LS5 O11 C2 . .
LS5 C9 C3 C8 .
LS5 C4 C9 H41 .
LS5 H41 C4 . .
LS5 C8 C9 C7 .
LS5 N1 C8 H1N .
LS5 H1N N1 . .
LS5 C7 C8 C6 .
LS5 H71 C7 . .
LS5 C6 C7 C5 .
LS5 H61 C6 . .
LS5 C5 C6 H51 .
LS5 H51 C5 . END
LS5 N1 C2 . ADD
LS5 C4 C5 . ADD
LS5 C20 C21 . 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
LS5 N1 C2 single 1.340 0.020
LS5 N1 C8 single 1.340 0.020
LS5 H1N N1 single 1.040 0.020
LS5 C2 C3 single 1.490 0.020
LS5 O11 C2 double 1.285 0.020
LS5 C9 C3 single 1.490 0.020
LS5 C3 C12 double 1.483 0.020
LS5 C4 C5 double 1.390 0.020
LS5 C4 C9 single 1.390 0.020
LS5 H41 C4 single 1.083 0.020
LS5 C5 C6 single 1.390 0.020
LS5 H51 C5 single 1.083 0.020
LS5 C6 C7 double 1.390 0.020
LS5 H61 C6 single 1.083 0.020
LS5 C7 C8 single 1.390 0.020
LS5 H71 C7 single 1.083 0.020
LS5 C8 C9 double 1.490 0.020
LS5 C12 N17 single 1.330 0.020
LS5 H121 C12 single 1.077 0.020
LS5 N17 C20 single 1.350 0.020
LS5 H17N N17 single 1.010 0.020
LS5 C20 C21 double 1.390 0.020
LS5 C20 C25 single 1.390 0.020
LS5 C21 C22 single 1.390 0.020
LS5 H211 C21 single 1.083 0.020
LS5 C22 C23 double 1.390 0.020
LS5 H221 C22 single 1.083 0.020
LS5 C24 C23 single 1.390 0.020
LS5 C23 S30 single 1.595 0.020
LS5 C25 C24 double 1.390 0.020
LS5 H241 C24 single 1.083 0.020
LS5 H251 C25 single 1.083 0.020
LS5 O31 S30 double 1.436 0.020
LS5 S30 O32 double 1.436 0.020
LS5 N33 S30 single 1.600 0.020
LS5 C35 N33 single 1.330 0.020
LS5 H33N N33 single 1.010 0.020
LS5 N36 C35 double 1.260 0.020
LS5 N37 C35 single 1.332 0.020
LS5 H36N N36 single 0.954 0.020
LS5 H371 N37 single 1.010 0.020
LS5 H372 N37 single 1.010 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
LS5 O32 S30 O31 109.500 3.000
LS5 O32 S30 N33 109.500 3.000
LS5 O32 S30 C23 109.500 3.000
LS5 O31 S30 N33 109.500 3.000
LS5 O31 S30 C23 109.500 3.000
LS5 N33 S30 C23 109.500 3.000
LS5 S30 N33 H33N 120.000 3.000
LS5 S30 N33 C35 120.000 3.000
LS5 H33N N33 C35 120.000 3.000
LS5 N33 C35 N37 120.000 3.000
LS5 N33 C35 N36 120.000 3.000
LS5 N37 C35 N36 120.000 3.000
LS5 C35 N37 H372 120.000 3.000
LS5 C35 N37 H371 120.000 3.000
LS5 H372 N37 H371 120.000 3.000
LS5 C35 N36 H36N 120.000 3.000
LS5 S30 C23 C22 120.000 3.000
LS5 S30 C23 C24 120.000 3.000
LS5 C22 C23 C24 120.000 3.000
LS5 C23 C22 H221 120.000 3.000
LS5 C23 C22 C21 120.000 3.000
LS5 H221 C22 C21 120.000 3.000
LS5 C22 C21 H211 120.000 3.000
LS5 C22 C21 C20 120.000 3.000
LS5 H211 C21 C20 120.000 3.000
LS5 C23 C24 H241 120.000 3.000
LS5 C23 C24 C25 120.000 3.000
LS5 H241 C24 C25 120.000 3.000
LS5 C24 C25 H251 120.000 3.000
LS5 C24 C25 C20 120.000 3.000
LS5 H251 C25 C20 120.000 3.000
LS5 C25 C20 N17 120.000 3.000
LS5 C25 C20 C21 120.000 3.000
LS5 N17 C20 C21 120.000 3.000
LS5 C20 N17 H17N 120.000 3.000
LS5 C20 N17 C12 120.000 3.000
LS5 H17N N17 C12 120.000 3.000
LS5 N17 C12 H121 120.000 3.000
LS5 N17 C12 C3 120.000 3.000
LS5 H121 C12 C3 120.000 3.000
LS5 C12 C3 C2 117.000 3.000
LS5 C12 C3 C9 108.000 3.000
LS5 C2 C3 C9 108.000 3.000
LS5 C3 C2 O11 108.000 3.000
LS5 C3 C2 N1 108.000 3.000
LS5 O11 C2 N1 108.000 3.000
LS5 C3 C9 C4 126.000 3.000
LS5 C3 C9 C8 108.000 3.000
LS5 C4 C9 C8 120.000 3.000
LS5 C9 C4 H41 120.000 3.000
LS5 C9 C4 C5 120.000 3.000
LS5 H41 C4 C5 120.000 3.000
LS5 C9 C8 N1 108.000 3.000
LS5 C9 C8 C7 120.000 3.000
LS5 N1 C8 C7 132.000 3.000
LS5 C8 N1 H1N 126.000 3.000
LS5 C8 N1 C2 108.000 3.000
LS5 H1N N1 C2 126.000 3.000
LS5 C8 C7 H71 120.000 3.000
LS5 C8 C7 C6 120.000 3.000
LS5 H71 C7 C6 120.000 3.000
LS5 C7 C6 H61 120.000 3.000
LS5 C7 C6 C5 120.000 3.000
LS5 H61 C6 C5 120.000 3.000
LS5 C6 C5 H51 120.000 3.000
LS5 C6 C5 C4 120.000 3.000
LS5 H51 C5 C4 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
LS5 var_1 O32 S30 N33 C35 -177.170 20.000 1
LS5 CONST_1 S30 N33 C35 N36 0.000 0.000 0
LS5 CONST_2 N33 C35 N37 H371 180.000 0.000 0
LS5 CONST_3 N33 C35 N36 H36N 0.000 0.000 0
LS5 var_2 O32 S30 C23 C24 28.379 20.000 1
LS5 CONST_4 S30 C23 C22 C21 180.000 0.000 0
LS5 CONST_5 C23 C22 C21 C20 0.000 0.000 0
LS5 CONST_6 S30 C23 C24 C25 180.000 0.000 0
LS5 CONST_7 C23 C24 C25 C20 0.000 0.000 0
LS5 CONST_8 C24 C25 C20 N17 180.000 0.000 0
LS5 CONST_9 C25 C20 C21 C22 0.000 0.000 0
LS5 var_3 C25 C20 N17 C12 0.023 20.000 1
LS5 var_4 C20 N17 C12 C3 -179.961 20.000 1
LS5 CONST_10 N17 C12 C3 C9 179.663 0.000 0
LS5 CONST_11 C12 C3 C2 O11 0.000 0.000 0
LS5 CONST_12 C12 C3 C9 C8 180.000 0.000 0
LS5 CONST_13 C3 C9 C4 C5 180.000 0.000 0
LS5 CONST_14 C9 C4 C5 C6 0.000 0.000 0
LS5 CONST_15 C3 C9 C8 C7 180.000 0.000 0
LS5 CONST_16 C9 C8 N1 C2 0.000 0.000 0
LS5 CONST_17 C8 N1 C2 C3 0.000 0.000 0
LS5 CONST_18 C9 C8 C7 C6 0.000 0.000 0
LS5 CONST_19 C8 C7 C6 C5 0.000 0.000 0
LS5 CONST_20 C7 C6 C5 C4 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
LS5 chir_01 S30 C23 O31 O32 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
LS5 plan-1 N1 0.020
LS5 plan-1 C2 0.020
LS5 plan-1 C8 0.020
LS5 plan-1 H1N 0.020
LS5 plan-1 C3 0.020
LS5 plan-1 O11 0.020
LS5 plan-1 C9 0.020
LS5 plan-1 C12 0.020
LS5 plan-1 C4 0.020
LS5 plan-1 C5 0.020
LS5 plan-1 H41 0.020
LS5 plan-1 C6 0.020
LS5 plan-1 C7 0.020
LS5 plan-1 H51 0.020
LS5 plan-1 H61 0.020
LS5 plan-1 H71 0.020
LS5 plan-1 N17 0.020
LS5 plan-1 H121 0.020
LS5 plan-1 H17N 0.020
LS5 plan-2 N17 0.020
LS5 plan-2 C12 0.020
LS5 plan-2 C20 0.020
LS5 plan-2 H17N 0.020
LS5 plan-2 H121 0.020
LS5 plan-3 C20 0.020
LS5 plan-3 N17 0.020
LS5 plan-3 C21 0.020
LS5 plan-3 C25 0.020
LS5 plan-3 C22 0.020
LS5 plan-3 C23 0.020
LS5 plan-3 C24 0.020
LS5 plan-3 H211 0.020
LS5 plan-3 H221 0.020
LS5 plan-3 S30 0.020
LS5 plan-3 H241 0.020
LS5 plan-3 H251 0.020
LS5 plan-3 H17N 0.020
LS5 plan-4 N33 0.020
LS5 plan-4 S30 0.020
LS5 plan-4 C35 0.020
LS5 plan-4 H33N 0.020
LS5 plan-5 C35 0.020
LS5 plan-5 N33 0.020
LS5 plan-5 N36 0.020
LS5 plan-5 N37 0.020
LS5 plan-5 H36N 0.020
LS5 plan-5 H33N 0.020
LS5 plan-5 H372 0.020
LS5 plan-5 H371 0.020
LS5 plan-6 N37 0.020
LS5 plan-6 C35 0.020
LS5 plan-6 H371 0.020
LS5 plan-6 H372 0.020
# ------------------------------------------------------
|
