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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
TST TST '"4-METHYL-2-{[4-(TOLUENE-4-SULFONYL)' non-polymer 52 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TST
#
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
TST O5 O OS 0.000 0.000 0.000 0.000
TST S2 S ST 0.000 -0.911 -0.276 1.055
TST O4 O OS 0.000 -0.553 -0.540 2.403
TST C11 C CR6 0.000 -2.008 1.102 1.112
TST C16 C CR16 0.000 -1.909 2.105 0.166
TST H16 H H 0.000 -1.155 2.045 -0.609
TST C15 C CR16 0.000 -2.772 3.184 0.209
TST H15 H H 0.000 -2.698 3.966 -0.537
TST C14 C CR6 0.000 -3.729 3.264 1.203
TST C17 C CH3 0.000 -4.667 4.442 1.251
TST H173 H H 0.000 -4.829 4.805 0.270
TST H172 H H 0.000 -5.591 4.141 1.673
TST H171 H H 0.000 -4.242 5.209 1.845
TST C13 C CR16 0.000 -3.825 2.263 2.152
TST H13 H H 0.000 -4.575 2.326 2.931
TST C12 C CR16 0.000 -2.965 1.183 2.108
TST H12 H H 0.000 -3.039 0.400 2.852
TST N1 N N 0.000 -1.790 -1.588 0.557
TST C2 C CH2 0.000 -2.318 -2.528 1.548
TST H21 H H 0.000 -1.988 -2.229 2.544
TST H22 H H 0.000 -1.948 -3.532 1.329
TST C1 C CH2 0.000 -3.848 -2.524 1.493
TST H12A H H 0.000 -4.219 -1.523 1.723
TST H11 H H 0.000 -4.242 -3.234 2.224
TST C3 C CH1 0.000 -2.034 -1.802 -0.871
TST H3 H H 0.000 -1.654 -2.790 -1.164
TST C4 C CH2 0.000 -3.539 -1.731 -1.148
TST H42 H H 0.000 -3.723 -1.901 -2.211
TST H41 H H 0.000 -3.916 -0.745 -0.868
TST S1 S S2 0.000 -4.387 -3.005 -0.173
TST C5 C C 0.000 -1.326 -0.735 -1.666
TST O1 O O 0.000 -1.700 0.417 -1.604
TST N2 N NH1 0.000 -0.277 -1.061 -2.446
TST HN2 H H 0.000 0.034 -2.021 -2.498
TST C6 C CH1 0.000 0.412 -0.025 -3.219
TST H6 H H 0.000 0.420 0.914 -2.647
TST C8 C C 0.000 -0.307 0.188 -4.526
TST O3 O OC -0.500 -1.330 -0.481 -4.794
TST O2 O OC -0.500 0.117 1.035 -5.343
TST C7 C CH2 0.000 1.850 -0.466 -3.495
TST H71 H H 0.000 2.335 0.263 -4.147
TST H72 H H 0.000 1.843 -1.442 -3.985
TST C9 C CH1 0.000 2.617 -0.562 -2.175
TST H9 H H 0.000 2.079 -1.229 -1.486
TST C18 C CH3 0.000 2.733 0.829 -1.549
TST H183 H H 0.000 1.765 1.217 -1.366
TST H182 H H 0.000 3.264 0.763 -0.635
TST H181 H H 0.000 3.252 1.473 -2.211
TST C10 C CH3 0.000 4.016 -1.123 -2.436
TST H103 H H 0.000 3.937 -2.087 -2.869
TST H102 H H 0.000 4.537 -0.482 -3.100
TST H101 H H 0.000 4.548 -1.190 -1.523
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
TST O5 n/a S2 START
TST S2 O5 N1 .
TST O4 S2 . .
TST C11 S2 C16 .
TST C16 C11 C15 .
TST H16 C16 . .
TST C15 C16 C14 .
TST H15 C15 . .
TST C14 C15 C13 .
TST C17 C14 H171 .
TST H173 C17 . .
TST H172 C17 . .
TST H171 C17 . .
TST C13 C14 C12 .
TST H13 C13 . .
TST C12 C13 H12 .
TST H12 C12 . .
TST N1 S2 C3 .
TST C2 N1 C1 .
TST H21 C2 . .
TST H22 C2 . .
TST C1 C2 H11 .
TST H12A C1 . .
TST H11 C1 . .
TST C3 N1 C5 .
TST H3 C3 . .
TST C4 C3 S1 .
TST H42 C4 . .
TST H41 C4 . .
TST S1 C4 . .
TST C5 C3 N2 .
TST O1 C5 . .
TST N2 C5 C6 .
TST HN2 N2 . .
TST C6 N2 C7 .
TST H6 C6 . .
TST C8 C6 O2 .
TST O3 C8 . .
TST O2 C8 . .
TST C7 C6 C9 .
TST H71 C7 . .
TST H72 C7 . .
TST C9 C7 C10 .
TST H9 C9 . .
TST C18 C9 H181 .
TST H183 C18 . .
TST H182 C18 . .
TST H181 C18 . .
TST C10 C9 H101 .
TST H103 C10 . .
TST H102 C10 . .
TST H101 C10 . END
TST S1 C1 . ADD
TST C11 C12 . 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
TST S1 C1 single 1.762 0.020
TST S1 C4 single 1.762 0.020
TST C1 C2 single 1.524 0.020
TST H11 C1 single 1.092 0.020
TST H12A C1 single 1.092 0.020
TST C2 N1 single 1.455 0.020
TST H21 C2 single 1.092 0.020
TST H22 C2 single 1.092 0.020
TST C3 N1 single 1.455 0.020
TST N1 S2 single 1.520 0.020
TST C4 C3 single 1.524 0.020
TST C5 C3 single 1.500 0.020
TST H3 C3 single 1.099 0.020
TST H41 C4 single 1.092 0.020
TST H42 C4 single 1.092 0.020
TST N2 C5 single 1.330 0.020
TST O1 C5 double 1.220 0.020
TST C6 N2 single 1.450 0.020
TST HN2 N2 single 1.010 0.020
TST C7 C6 single 1.524 0.020
TST C8 C6 single 1.500 0.020
TST H6 C6 single 1.099 0.020
TST C9 C7 single 1.524 0.020
TST H71 C7 single 1.092 0.020
TST H72 C7 single 1.092 0.020
TST O2 C8 deloc 1.250 0.020
TST O3 C8 deloc 1.250 0.020
TST C10 C9 single 1.524 0.020
TST C18 C9 single 1.524 0.020
TST H9 C9 single 1.099 0.020
TST H101 C10 single 1.059 0.020
TST H102 C10 single 1.059 0.020
TST H103 C10 single 1.059 0.020
TST C11 S2 single 1.595 0.020
TST O4 S2 double 1.436 0.020
TST S2 O5 double 1.436 0.020
TST C11 C12 double 1.390 0.020
TST C16 C11 single 1.390 0.020
TST C12 C13 single 1.390 0.020
TST H12 C12 single 1.083 0.020
TST C13 C14 double 1.390 0.020
TST H13 C13 single 1.083 0.020
TST C14 C15 single 1.390 0.020
TST C17 C14 single 1.506 0.020
TST C15 C16 double 1.390 0.020
TST H15 C15 single 1.083 0.020
TST H16 C16 single 1.083 0.020
TST H171 C17 single 1.059 0.020
TST H172 C17 single 1.059 0.020
TST H173 C17 single 1.059 0.020
TST H181 C18 single 1.059 0.020
TST H182 C18 single 1.059 0.020
TST H183 C18 single 1.059 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
TST O5 S2 O4 109.500 3.000
TST O5 S2 C11 109.500 3.000
TST O5 S2 N1 109.500 3.000
TST O4 S2 C11 109.500 3.000
TST O4 S2 N1 109.500 3.000
TST C11 S2 N1 109.500 3.000
TST S2 C11 C16 120.000 3.000
TST S2 C11 C12 120.000 3.000
TST C16 C11 C12 120.000 3.000
TST C11 C16 H16 120.000 3.000
TST C11 C16 C15 120.000 3.000
TST H16 C16 C15 120.000 3.000
TST C16 C15 H15 120.000 3.000
TST C16 C15 C14 120.000 3.000
TST H15 C15 C14 120.000 3.000
TST C15 C14 C17 120.000 3.000
TST C15 C14 C13 120.000 3.000
TST C17 C14 C13 120.000 3.000
TST C14 C17 H173 109.470 3.000
TST C14 C17 H172 109.470 3.000
TST C14 C17 H171 109.470 3.000
TST H173 C17 H172 109.470 3.000
TST H173 C17 H171 109.470 3.000
TST H172 C17 H171 109.470 3.000
TST C14 C13 H13 120.000 3.000
TST C14 C13 C12 120.000 3.000
TST H13 C13 C12 120.000 3.000
TST C13 C12 H12 120.000 3.000
TST C13 C12 C11 120.000 3.000
TST H12 C12 C11 120.000 3.000
TST S2 N1 C2 120.000 3.000
TST S2 N1 C3 120.000 3.000
TST C2 N1 C3 112.000 3.000
TST N1 C2 H21 109.470 3.000
TST N1 C2 H22 109.470 3.000
TST N1 C2 C1 105.000 3.000
TST H21 C2 H22 107.900 3.000
TST H21 C2 C1 109.470 3.000
TST H22 C2 C1 109.470 3.000
TST C2 C1 H12A 109.470 3.000
TST C2 C1 H11 109.470 3.000
TST C2 C1 S1 109.500 3.000
TST H12A C1 H11 107.900 3.000
TST H12A C1 S1 109.500 3.000
TST H11 C1 S1 109.500 3.000
TST N1 C3 H3 109.470 3.000
TST N1 C3 C4 105.000 3.000
TST N1 C3 C5 111.600 3.000
TST H3 C3 C4 108.340 3.000
TST H3 C3 C5 108.810 3.000
TST C4 C3 C5 109.470 3.000
TST C3 C4 H42 109.470 3.000
TST C3 C4 H41 109.470 3.000
TST C3 C4 S1 109.500 3.000
TST H42 C4 H41 107.900 3.000
TST H42 C4 S1 109.500 3.000
TST H41 C4 S1 109.500 3.000
TST C4 S1 C1 99.705 3.000
TST C3 C5 O1 120.500 3.000
TST C3 C5 N2 116.500 3.000
TST O1 C5 N2 123.000 3.000
TST C5 N2 HN2 120.000 3.000
TST C5 N2 C6 121.500 3.000
TST HN2 N2 C6 118.500 3.000
TST N2 C6 H6 108.550 3.000
TST N2 C6 C8 111.600 3.000
TST N2 C6 C7 110.000 3.000
TST H6 C6 C8 108.810 3.000
TST H6 C6 C7 108.340 3.000
TST C8 C6 C7 109.470 3.000
TST C6 C8 O3 118.500 3.000
TST C6 C8 O2 118.500 3.000
TST O3 C8 O2 123.000 3.000
TST C6 C7 H71 109.470 3.000
TST C6 C7 H72 109.470 3.000
TST C6 C7 C9 111.000 3.000
TST H71 C7 H72 107.900 3.000
TST H71 C7 C9 109.470 3.000
TST H72 C7 C9 109.470 3.000
TST C7 C9 H9 108.340 3.000
TST C7 C9 C18 111.000 3.000
TST C7 C9 C10 111.000 3.000
TST H9 C9 C18 108.340 3.000
TST H9 C9 C10 108.340 3.000
TST C18 C9 C10 111.000 3.000
TST C9 C18 H183 109.470 3.000
TST C9 C18 H182 109.470 3.000
TST C9 C18 H181 109.470 3.000
TST H183 C18 H182 109.470 3.000
TST H183 C18 H181 109.470 3.000
TST H182 C18 H181 109.470 3.000
TST C9 C10 H103 109.470 3.000
TST C9 C10 H102 109.470 3.000
TST C9 C10 H101 109.470 3.000
TST H103 C10 H102 109.470 3.000
TST H103 C10 H101 109.470 3.000
TST H102 C10 H101 109.470 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
TST var_1 O5 S2 C11 C16 4.390 20.000 1
TST CONST_1 S2 C11 C12 C13 180.000 0.000 0
TST CONST_2 S2 C11 C16 C15 180.000 0.000 0
TST CONST_3 C11 C16 C15 C14 0.000 0.000 0
TST CONST_4 C16 C15 C14 C13 0.000 0.000 0
TST var_2 C15 C14 C17 H171 -90.041 20.000 1
TST CONST_5 C15 C14 C13 C12 0.000 0.000 0
TST CONST_6 C14 C13 C12 C11 0.000 0.000 0
TST var_3 O5 S2 N1 C3 -29.988 20.000 1
TST var_4 S2 N1 C2 C1 120.000 20.000 1
TST var_5 N1 C2 C1 S1 60.000 20.000 3
TST var_6 S2 N1 C3 C5 0.000 20.000 3
TST var_7 N1 C3 C4 S1 -60.000 20.000 3
TST var_8 C3 C4 S1 C1 60.000 20.000 1
TST var_9 C4 S1 C1 C2 -60.000 20.000 1
TST var_10 N1 C3 C5 N2 111.836 20.000 3
TST CONST_7 C3 C5 N2 C6 180.000 0.000 0
TST var_11 C5 N2 C6 C7 154.973 20.000 3
TST var_12 N2 C6 C8 O2 179.990 20.000 3
TST var_13 N2 C6 C7 C9 -65.040 20.000 3
TST var_14 C6 C7 C9 C10 174.971 20.000 3
TST var_15 C7 C9 C18 H181 -60.000 20.000 3
TST var_16 C7 C9 C10 H101 -179.982 20.000 3
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
TST chir_01 C3 N1 C4 C5 negativ
TST chir_02 C6 N2 C7 C8 negativ
TST chir_03 C9 C7 C10 C18 negativ
TST chir_04 S2 N1 C11 O4 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
TST plan-1 N1 0.020
TST plan-1 C2 0.020
TST plan-1 C3 0.020
TST plan-1 S2 0.020
TST plan-2 C5 0.020
TST plan-2 C3 0.020
TST plan-2 N2 0.020
TST plan-2 O1 0.020
TST plan-2 HN2 0.020
TST plan-3 N2 0.020
TST plan-3 C5 0.020
TST plan-3 C6 0.020
TST plan-3 HN2 0.020
TST plan-4 C8 0.020
TST plan-4 C6 0.020
TST plan-4 O2 0.020
TST plan-4 O3 0.020
TST plan-5 C11 0.020
TST plan-5 S2 0.020
TST plan-5 C12 0.020
TST plan-5 C16 0.020
TST plan-5 C13 0.020
TST plan-5 C14 0.020
TST plan-5 C15 0.020
TST plan-5 H12 0.020
TST plan-5 H13 0.020
TST plan-5 C17 0.020
TST plan-5 H15 0.020
TST plan-5 H16 0.020
# ------------------------------------------------------
|
