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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
IN8 IN8 '"[2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-' non-polymer 46 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IN8
#
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
IN8 O3 O O 0.000 0.000 0.000 0.000
IN8 C12 C C 0.000 -0.815 -0.806 0.404
IN8 O2 O O2 0.000 -0.524 -1.583 1.463
IN8 C13 C CH2 0.000 0.762 -1.458 2.123
IN8 H131 H H 0.000 0.879 -0.440 2.501
IN8 H132 H H 0.000 1.560 -1.674 1.410
IN8 C17 C CR6 0.000 0.834 -2.434 3.271
IN8 C16 C CR16 0.000 1.325 -3.709 3.064
IN8 H16 H H 0.000 1.658 -4.007 2.078
IN8 C15 C CR16 0.000 1.390 -4.602 4.116
IN8 H15 H H 0.000 1.774 -5.602 3.954
IN8 C18 C CR16 0.000 0.415 -2.049 4.531
IN8 H18 H H 0.000 0.037 -1.048 4.694
IN8 C19 C CR16 0.000 0.478 -2.944 5.582
IN8 H19 H H 0.000 0.145 -2.645 6.568
IN8 C14 C CR16 0.000 0.966 -4.221 5.376
IN8 H14 H H 0.000 1.017 -4.922 6.200
IN8 N4 N NH1 0.000 -2.009 -0.920 -0.210
IN8 HN4 H H 0.000 -2.687 -1.590 0.126
IN8 C5 C CH1 0.000 -2.325 -0.076 -1.364
IN8 H5 H H 0.000 -1.796 0.883 -1.272
IN8 C6 C CR6 0.000 -1.891 -0.769 -2.629
IN8 C11 C CR16 0.000 -2.421 -2.001 -2.959
IN8 H11 H H 0.000 -3.147 -2.470 -2.306
IN8 C10 C CR16 0.000 -2.027 -2.637 -4.122
IN8 H10 H H 0.000 -2.448 -3.600 -4.382
IN8 C9 C CR16 0.000 -1.094 -2.042 -4.951
IN8 H9 H H 0.000 -0.782 -2.540 -5.861
IN8 C8 C CR16 0.000 -0.560 -0.812 -4.619
IN8 H8 H H 0.000 0.171 -0.346 -5.268
IN8 C7 C CR16 0.000 -0.958 -0.175 -3.458
IN8 H7 H H 0.000 -0.539 0.789 -3.199
IN8 C4 C CH2 0.000 -3.832 0.178 -1.413
IN8 H41 H H 0.000 -4.358 -0.774 -1.507
IN8 H42 H H 0.000 -4.066 0.808 -2.274
IN8 C3 C C 0.000 -4.266 0.872 -0.148
IN8 O1 O O 0.000 -3.450 1.136 0.709
IN8 N3 N NH1 0.000 -5.561 1.198 0.032
IN8 HN3 H H 0.000 -6.241 0.978 -0.682
IN8 C1 C CR5 0.000 -5.962 1.839 1.201
IN8 S1 S S2 0.000 -7.588 2.386 1.715
IN8 N1 N NRD5 0.000 -5.251 2.216 2.250
IN8 N2 N NRD5 0.000 -5.775 2.799 3.239
IN8 C2 C CR5 0.000 -7.073 3.058 3.291
IN8 S2 S SH1 0.000 -8.022 3.845 4.551
IN8 HS2 H H 0.000 -7.223 4.186 5.558
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
IN8 O3 n/a C12 START
IN8 C12 O3 N4 .
IN8 O2 C12 C13 .
IN8 C13 O2 C17 .
IN8 H131 C13 . .
IN8 H132 C13 . .
IN8 C17 C13 C18 .
IN8 C16 C17 C15 .
IN8 H16 C16 . .
IN8 C15 C16 H15 .
IN8 H15 C15 . .
IN8 C18 C17 C19 .
IN8 H18 C18 . .
IN8 C19 C18 C14 .
IN8 H19 C19 . .
IN8 C14 C19 H14 .
IN8 H14 C14 . .
IN8 N4 C12 C5 .
IN8 HN4 N4 . .
IN8 C5 N4 C4 .
IN8 H5 C5 . .
IN8 C6 C5 C7 .
IN8 C11 C6 C10 .
IN8 H11 C11 . .
IN8 C10 C11 C9 .
IN8 H10 C10 . .
IN8 C9 C10 C8 .
IN8 H9 C9 . .
IN8 C8 C9 H8 .
IN8 H8 C8 . .
IN8 C7 C6 H7 .
IN8 H7 C7 . .
IN8 C4 C5 C3 .
IN8 H41 C4 . .
IN8 H42 C4 . .
IN8 C3 C4 N3 .
IN8 O1 C3 . .
IN8 N3 C3 C1 .
IN8 HN3 N3 . .
IN8 C1 N3 N1 .
IN8 S1 C1 . .
IN8 N1 C1 N2 .
IN8 N2 N1 C2 .
IN8 C2 N2 S2 .
IN8 S2 C2 HS2 .
IN8 HS2 S2 . END
IN8 C2 S1 . ADD
IN8 C7 C8 . ADD
IN8 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
IN8 S1 C1 single 1.745 0.020
IN8 N1 C1 double 1.350 0.020
IN8 C1 N3 single 1.350 0.020
IN8 C2 S1 single 1.745 0.020
IN8 C2 N2 double 1.350 0.020
IN8 S2 C2 single 1.770 0.020
IN8 N3 C3 single 1.330 0.020
IN8 O1 C3 double 1.220 0.020
IN8 C3 C4 single 1.510 0.020
IN8 C7 C8 double 1.390 0.020
IN8 C7 C6 single 1.390 0.020
IN8 H7 C7 single 1.083 0.020
IN8 C8 C9 single 1.390 0.020
IN8 H8 C8 single 1.083 0.020
IN8 C9 C10 double 1.390 0.020
IN8 H9 C9 single 1.083 0.020
IN8 C10 C11 single 1.390 0.020
IN8 H10 C10 single 1.083 0.020
IN8 C11 C6 double 1.390 0.020
IN8 H11 C11 single 1.083 0.020
IN8 O2 C12 single 1.454 0.020
IN8 C12 O3 double 1.220 0.020
IN8 N4 C12 single 1.330 0.020
IN8 C13 O2 single 1.426 0.020
IN8 C17 C13 single 1.511 0.020
IN8 H131 C13 single 1.092 0.020
IN8 H132 C13 single 1.092 0.020
IN8 C14 C15 double 1.390 0.020
IN8 C14 C19 single 1.390 0.020
IN8 H14 C14 single 1.083 0.020
IN8 C15 C16 single 1.390 0.020
IN8 H15 C15 single 1.083 0.020
IN8 C16 C17 double 1.390 0.020
IN8 H16 C16 single 1.083 0.020
IN8 C19 C18 double 1.390 0.020
IN8 H19 C19 single 1.083 0.020
IN8 N2 N1 single 1.404 0.020
IN8 HN3 N3 single 1.010 0.020
IN8 HS2 S2 single 1.330 0.020
IN8 C4 C5 single 1.524 0.020
IN8 H41 C4 single 1.092 0.020
IN8 H42 C4 single 1.092 0.020
IN8 C6 C5 single 1.480 0.020
IN8 C5 N4 single 1.450 0.020
IN8 H5 C5 single 1.099 0.020
IN8 HN4 N4 single 1.010 0.020
IN8 C18 C17 single 1.390 0.020
IN8 H18 C18 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
IN8 O3 C12 O2 119.000 3.000
IN8 O3 C12 N4 123.000 3.000
IN8 O2 C12 N4 118.000 3.000
IN8 C12 O2 C13 120.000 3.000
IN8 O2 C13 H131 109.470 3.000
IN8 O2 C13 H132 109.470 3.000
IN8 O2 C13 C17 109.470 3.000
IN8 H131 C13 H132 107.900 3.000
IN8 H131 C13 C17 109.470 3.000
IN8 H132 C13 C17 109.470 3.000
IN8 C13 C17 C16 120.000 3.000
IN8 C13 C17 C18 120.000 3.000
IN8 C16 C17 C18 120.000 3.000
IN8 C17 C16 H16 120.000 3.000
IN8 C17 C16 C15 120.000 3.000
IN8 H16 C16 C15 120.000 3.000
IN8 C16 C15 H15 120.000 3.000
IN8 C16 C15 C14 120.000 3.000
IN8 H15 C15 C14 120.000 3.000
IN8 C17 C18 H18 120.000 3.000
IN8 C17 C18 C19 120.000 3.000
IN8 H18 C18 C19 120.000 3.000
IN8 C18 C19 H19 120.000 3.000
IN8 C18 C19 C14 120.000 3.000
IN8 H19 C19 C14 120.000 3.000
IN8 C19 C14 H14 120.000 3.000
IN8 C19 C14 C15 120.000 3.000
IN8 H14 C14 C15 120.000 3.000
IN8 C12 N4 HN4 120.000 3.000
IN8 C12 N4 C5 121.500 3.000
IN8 HN4 N4 C5 118.500 3.000
IN8 N4 C5 H5 108.550 3.000
IN8 N4 C5 C6 109.470 3.000
IN8 N4 C5 C4 110.000 3.000
IN8 H5 C5 C6 109.470 3.000
IN8 H5 C5 C4 108.340 3.000
IN8 C6 C5 C4 109.470 3.000
IN8 C5 C6 C11 120.000 3.000
IN8 C5 C6 C7 120.000 3.000
IN8 C11 C6 C7 120.000 3.000
IN8 C6 C11 H11 120.000 3.000
IN8 C6 C11 C10 120.000 3.000
IN8 H11 C11 C10 120.000 3.000
IN8 C11 C10 H10 120.000 3.000
IN8 C11 C10 C9 120.000 3.000
IN8 H10 C10 C9 120.000 3.000
IN8 C10 C9 H9 120.000 3.000
IN8 C10 C9 C8 120.000 3.000
IN8 H9 C9 C8 120.000 3.000
IN8 C9 C8 H8 120.000 3.000
IN8 C9 C8 C7 120.000 3.000
IN8 H8 C8 C7 120.000 3.000
IN8 C6 C7 H7 120.000 3.000
IN8 C6 C7 C8 120.000 3.000
IN8 H7 C7 C8 120.000 3.000
IN8 C5 C4 H41 109.470 3.000
IN8 C5 C4 H42 109.470 3.000
IN8 C5 C4 C3 109.470 3.000
IN8 H41 C4 H42 107.900 3.000
IN8 H41 C4 C3 109.470 3.000
IN8 H42 C4 C3 109.470 3.000
IN8 C4 C3 O1 120.500 3.000
IN8 C4 C3 N3 116.500 3.000
IN8 O1 C3 N3 123.000 3.000
IN8 C3 N3 HN3 120.000 3.000
IN8 C3 N3 C1 120.000 3.000
IN8 HN3 N3 C1 120.000 3.000
IN8 N3 C1 S1 108.000 3.000
IN8 N3 C1 N1 108.000 3.000
IN8 S1 C1 N1 108.000 3.000
IN8 C1 S1 C2 96.084 3.000
IN8 C1 N1 N2 108.000 3.000
IN8 N1 N2 C2 108.000 3.000
IN8 N2 C2 S2 108.000 3.000
IN8 N2 C2 S1 108.000 3.000
IN8 S2 C2 S1 108.000 3.000
IN8 C2 S2 HS2 109.500 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
IN8 var_1 O3 C12 O2 C13 0.053 20.000 1
IN8 var_2 C12 O2 C13 C17 179.975 20.000 1
IN8 var_3 O2 C13 C17 C18 -90.268 20.000 2
IN8 CONST_1 C13 C17 C16 C15 180.000 0.000 0
IN8 CONST_2 C17 C16 C15 C14 0.000 0.000 0
IN8 CONST_3 C13 C17 C18 C19 180.000 0.000 0
IN8 CONST_4 C17 C18 C19 C14 0.000 0.000 0
IN8 CONST_5 C18 C19 C14 C15 0.000 0.000 0
IN8 CONST_6 C19 C14 C15 C16 0.000 0.000 0
IN8 CONST_7 O3 C12 N4 C5 0.000 0.000 0
IN8 var_4 C12 N4 C5 C4 -149.996 20.000 3
IN8 var_5 N4 C5 C6 C7 -119.976 20.000 1
IN8 CONST_8 C5 C6 C11 C10 180.000 0.000 0
IN8 CONST_9 C6 C11 C10 C9 0.000 0.000 0
IN8 CONST_10 C11 C10 C9 C8 0.000 0.000 0
IN8 CONST_11 C10 C9 C8 C7 0.000 0.000 0
IN8 CONST_12 C5 C6 C7 C8 180.000 0.000 0
IN8 CONST_13 C6 C7 C8 C9 0.000 0.000 0
IN8 var_6 N4 C5 C4 C3 59.928 20.000 3
IN8 var_7 C5 C4 C3 N3 179.993 20.000 3
IN8 CONST_14 C4 C3 N3 C1 180.000 0.000 0
IN8 var_8 C3 N3 C1 N1 0.013 20.000 1
IN8 CONST_15 N3 C1 S1 C2 180.000 0.000 0
IN8 CONST_16 N3 C1 N1 N2 180.000 0.000 0
IN8 CONST_17 C1 N1 N2 C2 0.000 0.000 0
IN8 CONST_18 N1 N2 C2 S2 180.000 0.000 0
IN8 CONST_19 N2 C2 S1 C1 0.000 0.000 0
IN8 var_9 N2 C2 S2 HS2 -0.356 20.000 1
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
IN8 chir_01 C5 C4 C6 N4 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
IN8 plan-1 C1 0.020
IN8 plan-1 S1 0.020
IN8 plan-1 N1 0.020
IN8 plan-1 N3 0.020
IN8 plan-1 C2 0.020
IN8 plan-1 N2 0.020
IN8 plan-1 S2 0.020
IN8 plan-1 HN3 0.020
IN8 plan-2 C3 0.020
IN8 plan-2 N3 0.020
IN8 plan-2 O1 0.020
IN8 plan-2 C4 0.020
IN8 plan-2 HN3 0.020
IN8 plan-3 C7 0.020
IN8 plan-3 C8 0.020
IN8 plan-3 C6 0.020
IN8 plan-3 H7 0.020
IN8 plan-3 C9 0.020
IN8 plan-3 C10 0.020
IN8 plan-3 C11 0.020
IN8 plan-3 H8 0.020
IN8 plan-3 H9 0.020
IN8 plan-3 H10 0.020
IN8 plan-3 H11 0.020
IN8 plan-3 C5 0.020
IN8 plan-4 C12 0.020
IN8 plan-4 O2 0.020
IN8 plan-4 O3 0.020
IN8 plan-4 N4 0.020
IN8 plan-4 HN4 0.020
IN8 plan-5 C14 0.020
IN8 plan-5 C15 0.020
IN8 plan-5 C19 0.020
IN8 plan-5 H14 0.020
IN8 plan-5 C16 0.020
IN8 plan-5 C17 0.020
IN8 plan-5 C18 0.020
IN8 plan-5 H15 0.020
IN8 plan-5 H16 0.020
IN8 plan-5 H19 0.020
IN8 plan-5 C13 0.020
IN8 plan-5 H18 0.020
IN8 plan-6 N3 0.020
IN8 plan-6 C1 0.020
IN8 plan-6 C3 0.020
IN8 plan-6 HN3 0.020
IN8 plan-7 N4 0.020
IN8 plan-7 C12 0.020
IN8 plan-7 C5 0.020
IN8 plan-7 HN4 0.020
# ------------------------------------------------------
|
