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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
DBT DBT '5-HEPTYL-6-HYDROXY-1,3-BENZOTHIAZOLE' non-polymer 36 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBT
#
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
DBT O7 O O 0.000 0.000 0.000 0.000
DBT C7 C CR6 0.000 -1.165 -0.218 -0.269
DBT C6 C CR6 0.000 -2.115 -0.642 0.795
DBT O6 O OH1 0.000 -1.691 -0.789 2.072
DBT HO6 H H 0.000 -0.749 -0.580 2.122
DBT C7A C CR56 0.000 -1.641 -0.066 -1.632
DBT S1 S S2 0.000 -0.906 0.401 -3.179
DBT C2 C CR15 0.000 -2.337 0.256 -4.153
DBT H2 H H 0.000 -2.452 0.432 -5.215
DBT N3 N NRD5 0.000 -3.242 -0.121 -3.284
DBT C4A C CR56 0.000 -2.968 -0.304 -1.993
DBT C4 C CR6 0.000 -3.889 -0.735 -0.897
DBT O4 O O 0.000 -5.056 -0.963 -1.147
DBT C5 C CR6 0.000 -3.403 -0.879 0.474
DBT C8 C CH2 0.000 -4.362 -1.310 1.552
DBT H81 H H 0.000 -3.820 -1.870 2.318
DBT H82 H H 0.000 -5.136 -1.945 1.118
DBT C9 C CH2 0.000 -5.007 -0.074 2.183
DBT H91 H H 0.000 -5.546 0.486 1.416
DBT H92 H H 0.000 -4.230 0.560 2.616
DBT C10 C CH2 0.000 -5.981 -0.510 3.279
DBT H101 H H 0.000 -5.440 -1.072 4.043
DBT H102 H H 0.000 -6.756 -1.145 2.843
DBT C11 C CH2 0.000 -6.626 0.723 3.911
DBT H111 H H 0.000 -7.166 1.284 3.144
DBT H112 H H 0.000 -5.850 1.357 4.344
DBT C12 C CH2 0.000 -7.600 0.288 5.006
DBT H121 H H 0.000 -7.059 -0.273 5.771
DBT H122 H H 0.000 -8.375 -0.347 4.571
DBT C13 C CH2 0.000 -8.246 1.523 5.637
DBT H131 H H 0.000 -8.786 2.083 4.871
DBT H132 H H 0.000 -7.470 2.157 6.071
DBT C14 C CH3 0.000 -9.221 1.085 6.733
DBT H143 H H 0.000 -9.976 0.470 6.314
DBT H142 H H 0.000 -8.699 0.541 7.478
DBT H141 H H 0.000 -9.670 1.939 7.173
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
DBT O7 n/a C7 START
DBT C7 O7 C7A .
DBT C6 C7 O6 .
DBT O6 C6 HO6 .
DBT HO6 O6 . .
DBT C7A C7 S1 .
DBT S1 C7A C2 .
DBT C2 S1 N3 .
DBT H2 C2 . .
DBT N3 C2 C4A .
DBT C4A N3 C4 .
DBT C4 C4A C5 .
DBT O4 C4 . .
DBT C5 C4 C8 .
DBT C8 C5 C9 .
DBT H81 C8 . .
DBT H82 C8 . .
DBT C9 C8 C10 .
DBT H91 C9 . .
DBT H92 C9 . .
DBT C10 C9 C11 .
DBT H101 C10 . .
DBT H102 C10 . .
DBT C11 C10 C12 .
DBT H111 C11 . .
DBT H112 C11 . .
DBT C12 C11 C13 .
DBT H121 C12 . .
DBT H122 C12 . .
DBT C13 C12 C14 .
DBT H131 C13 . .
DBT H132 C13 . .
DBT C14 C13 H141 .
DBT H143 C14 . .
DBT H142 C14 . .
DBT H141 C14 . END
DBT C6 C5 . ADD
DBT C4A C7A . 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
DBT O6 C6 single 1.362 0.020
DBT HO6 O6 single 0.967 0.020
DBT C6 C5 double 1.487 0.020
DBT C6 C7 single 1.487 0.020
DBT C5 C4 single 1.487 0.020
DBT C8 C5 single 1.511 0.020
DBT O4 C4 double 1.250 0.020
DBT C4 C4A single 1.490 0.020
DBT C4A C7A double 1.490 0.020
DBT C4A N3 single 1.350 0.020
DBT S1 C7A single 1.695 0.020
DBT C7A C7 single 1.490 0.020
DBT C2 S1 single 1.745 0.020
DBT N3 C2 double 1.350 0.020
DBT H2 C2 single 1.083 0.020
DBT C7 O7 double 1.250 0.020
DBT C9 C8 single 1.524 0.020
DBT H81 C8 single 1.092 0.020
DBT H82 C8 single 1.092 0.020
DBT C10 C9 single 1.524 0.020
DBT H91 C9 single 1.092 0.020
DBT H92 C9 single 1.092 0.020
DBT C11 C10 single 1.524 0.020
DBT H101 C10 single 1.092 0.020
DBT H102 C10 single 1.092 0.020
DBT C12 C11 single 1.524 0.020
DBT H111 C11 single 1.092 0.020
DBT H112 C11 single 1.092 0.020
DBT C13 C12 single 1.524 0.020
DBT H121 C12 single 1.092 0.020
DBT H122 C12 single 1.092 0.020
DBT C14 C13 single 1.513 0.020
DBT H131 C13 single 1.092 0.020
DBT H132 C13 single 1.092 0.020
DBT H141 C14 single 1.059 0.020
DBT H142 C14 single 1.059 0.020
DBT H143 C14 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
DBT O7 C7 C6 120.000 3.000
DBT O7 C7 C7A 120.000 3.000
DBT C6 C7 C7A 120.000 3.000
DBT C7 C6 O6 120.000 3.000
DBT C7 C6 C5 120.000 3.000
DBT O6 C6 C5 120.000 3.000
DBT C6 O6 HO6 109.470 3.000
DBT C7 C7A S1 120.000 3.000
DBT C7 C7A C4A 120.000 3.000
DBT S1 C7A C4A 120.000 3.000
DBT C7A S1 C2 97.226 3.000
DBT S1 C2 H2 108.000 3.000
DBT S1 C2 N3 108.000 3.000
DBT H2 C2 N3 126.000 3.000
DBT C2 N3 C4A 108.000 3.000
DBT N3 C4A C4 132.000 3.000
DBT N3 C4A C7A 108.000 3.000
DBT C4 C4A C7A 120.000 3.000
DBT C4A C4 O4 120.000 3.000
DBT C4A C4 C5 120.000 3.000
DBT O4 C4 C5 120.000 3.000
DBT C4 C5 C8 120.000 3.000
DBT C4 C5 C6 120.000 3.000
DBT C8 C5 C6 120.000 3.000
DBT C5 C8 H81 109.470 3.000
DBT C5 C8 H82 109.470 3.000
DBT C5 C8 C9 109.470 3.000
DBT H81 C8 H82 107.900 3.000
DBT H81 C8 C9 109.470 3.000
DBT H82 C8 C9 109.470 3.000
DBT C8 C9 H91 109.470 3.000
DBT C8 C9 H92 109.470 3.000
DBT C8 C9 C10 111.000 3.000
DBT H91 C9 H92 107.900 3.000
DBT H91 C9 C10 109.470 3.000
DBT H92 C9 C10 109.470 3.000
DBT C9 C10 H101 109.470 3.000
DBT C9 C10 H102 109.470 3.000
DBT C9 C10 C11 111.000 3.000
DBT H101 C10 H102 107.900 3.000
DBT H101 C10 C11 109.470 3.000
DBT H102 C10 C11 109.470 3.000
DBT C10 C11 H111 109.470 3.000
DBT C10 C11 H112 109.470 3.000
DBT C10 C11 C12 111.000 3.000
DBT H111 C11 H112 107.900 3.000
DBT H111 C11 C12 109.470 3.000
DBT H112 C11 C12 109.470 3.000
DBT C11 C12 H121 109.470 3.000
DBT C11 C12 H122 109.470 3.000
DBT C11 C12 C13 111.000 3.000
DBT H121 C12 H122 107.900 3.000
DBT H121 C12 C13 109.470 3.000
DBT H122 C12 C13 109.470 3.000
DBT C12 C13 H131 109.470 3.000
DBT C12 C13 H132 109.470 3.000
DBT C12 C13 C14 111.000 3.000
DBT H131 C13 H132 107.900 3.000
DBT H131 C13 C14 109.470 3.000
DBT H132 C13 C14 109.470 3.000
DBT C13 C14 H143 109.470 3.000
DBT C13 C14 H142 109.470 3.000
DBT C13 C14 H141 109.470 3.000
DBT H143 C14 H142 109.470 3.000
DBT H143 C14 H141 109.470 3.000
DBT H142 C14 H141 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
DBT CONST_1 O7 C7 C6 O6 0.000 0.000 0
DBT CONST_2 C7 C6 C5 C4 0.000 0.000 0
DBT var_1 C7 C6 O6 HO6 0.083 20.000 1
DBT CONST_3 O7 C7 C7A S1 0.000 0.000 0
DBT CONST_4 C7 C7A S1 C2 180.000 0.000 0
DBT CONST_5 C7A S1 C2 N3 0.000 0.000 0
DBT CONST_6 S1 C2 N3 C4A 0.000 0.000 0
DBT CONST_7 C2 N3 C4A C4 180.000 0.000 0
DBT CONST_8 N3 C4A C7A C7 180.000 0.000 0
DBT CONST_9 N3 C4A C4 C5 180.000 0.000 0
DBT CONST_10 C4A C4 C5 C8 180.000 0.000 0
DBT var_2 C4 C5 C8 C9 -90.285 20.000 2
DBT var_3 C5 C8 C9 C10 179.980 20.000 3
DBT var_4 C8 C9 C10 C11 179.968 20.000 3
DBT var_5 C9 C10 C11 C12 -179.998 20.000 3
DBT var_6 C10 C11 C12 C13 -179.965 20.000 3
DBT var_7 C11 C12 C13 C14 179.993 20.000 3
DBT var_8 C12 C13 C14 H141 179.960 20.000 3
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
DBT plan-1 C6 0.020
DBT plan-1 O6 0.020
DBT plan-1 C5 0.020
DBT plan-1 C7 0.020
DBT plan-1 C4 0.020
DBT plan-1 C8 0.020
DBT plan-1 O4 0.020
DBT plan-1 C4A 0.020
DBT plan-1 C7A 0.020
DBT plan-1 N3 0.020
DBT plan-1 S1 0.020
DBT plan-1 C2 0.020
DBT plan-1 H2 0.020
DBT plan-1 O7 0.020
# ------------------------------------------------------
|
