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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
DBS DBS '2-(2,3-DIHYDROXY-BENZOYLAMINO)-3-HYD' non-polymer 27 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBS
#
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
DBS O15 O OC -0.500 0.000 0.000 0.000
DBS C25 C C 0.000 0.000 0.000 0.000
DBS O10 O OC -0.500 0.000 0.000 0.000
DBS C22 C CH1 0.000 0.000 0.000 0.000
DBS HC22 H H 0.000 0.000 0.000 0.000
DBS C28 C CH2 0.000 0.000 0.000 0.000
DBS H281 H H 0.000 0.000 0.000 0.000
DBS H282 H H 0.000 0.000 0.000 0.000
DBS O13 O OH1 0.000 0.000 0.000 0.000
DBS HO13 H H 0.000 0.000 0.000 0.000
DBS N1 N NH1 0.000 0.000 0.000 0.000
DBS HN1 H H 0.000 0.000 0.000 0.000
DBS C19 C C 0.000 0.000 0.000 0.000
DBS O7 O O 0.000 0.000 0.000 0.000
DBS C16 C CR6 0.000 0.000 0.000 0.000
DBS C13 C CR16 0.000 0.000 0.000 0.000
DBS HC13 H H 0.000 0.000 0.000 0.000
DBS C10 C CR16 0.000 0.000 0.000 0.000
DBS HC10 H H 0.000 0.000 0.000 0.000
DBS C7 C CR16 0.000 0.000 0.000 0.000
DBS HC7 H H 0.000 0.000 0.000 0.000
DBS C1 C CR6 0.000 0.000 0.000 0.000
DBS O1 O OH1 0.000 0.000 0.000 0.000
DBS HO1 H H 0.000 0.000 0.000 0.000
DBS C4 C CR6 0.000 0.000 0.000 0.000
DBS O4 O OH1 0.000 0.000 0.000 0.000
DBS HO4 H H 0.000 0.000 0.000 0.000
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
DBS O15 n/a C25 START
DBS C25 O15 C22 .
DBS O10 C25 . .
DBS C22 C25 N1 .
DBS HC22 C22 . .
DBS C28 C22 O13 .
DBS H281 C28 . .
DBS H282 C28 . .
DBS O13 C28 HO13 .
DBS HO13 O13 . .
DBS N1 C22 C19 .
DBS HN1 N1 . .
DBS C19 N1 C16 .
DBS O7 C19 . .
DBS C16 C19 C1 .
DBS C13 C16 C10 .
DBS HC13 C13 . .
DBS C10 C13 C7 .
DBS HC10 C10 . .
DBS C7 C10 HC7 .
DBS HC7 C7 . .
DBS C1 C16 C4 .
DBS O1 C1 HO1 .
DBS HO1 O1 . .
DBS C4 C1 O4 .
DBS O4 C4 HO4 .
DBS HO4 O4 . END
DBS C4 C7 . 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
DBS O4 C4 single 1.362 0.020
DBS HO4 O4 single 0.967 0.020
DBS C4 C7 double 1.390 0.020
DBS C4 C1 single 1.487 0.020
DBS C7 C10 single 1.390 0.020
DBS HC7 C7 single 1.083 0.020
DBS O1 C1 single 1.362 0.020
DBS C1 C16 double 1.487 0.020
DBS HO1 O1 single 0.967 0.020
DBS C13 C16 single 1.390 0.020
DBS C16 C19 single 1.500 0.020
DBS C10 C13 double 1.390 0.020
DBS HC13 C13 single 1.083 0.020
DBS HC10 C10 single 1.083 0.020
DBS O7 C19 double 1.220 0.020
DBS C19 N1 single 1.330 0.020
DBS N1 C22 single 1.450 0.020
DBS HN1 N1 single 1.010 0.020
DBS C28 C22 single 1.524 0.020
DBS C22 C25 single 1.500 0.020
DBS HC22 C22 single 1.099 0.020
DBS O13 C28 single 1.432 0.020
DBS H281 C28 single 1.092 0.020
DBS H282 C28 single 1.092 0.020
DBS HO13 O13 single 0.967 0.020
DBS O10 C25 deloc 1.250 0.020
DBS C25 O15 deloc 1.250 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
DBS O15 C25 O10 123.000 3.000
DBS O15 C25 C22 118.500 3.000
DBS O10 C25 C22 118.500 3.000
DBS C25 C22 HC22 108.810 3.000
DBS C25 C22 C28 109.470 3.000
DBS C25 C22 N1 111.600 3.000
DBS HC22 C22 C28 108.340 3.000
DBS HC22 C22 N1 108.550 3.000
DBS C28 C22 N1 110.000 3.000
DBS C22 C28 H281 109.470 3.000
DBS C22 C28 H282 109.470 3.000
DBS C22 C28 O13 109.470 3.000
DBS H281 C28 H282 107.900 3.000
DBS H281 C28 O13 109.470 3.000
DBS H282 C28 O13 109.470 3.000
DBS C28 O13 HO13 109.470 3.000
DBS C22 N1 HN1 118.500 3.000
DBS C22 N1 C19 121.500 3.000
DBS HN1 N1 C19 120.000 3.000
DBS N1 C19 O7 123.000 3.000
DBS N1 C19 C16 120.000 3.000
DBS O7 C19 C16 120.500 3.000
DBS C19 C16 C13 120.000 3.000
DBS C19 C16 C1 120.000 3.000
DBS C13 C16 C1 120.000 3.000
DBS C16 C13 HC13 120.000 3.000
DBS C16 C13 C10 120.000 3.000
DBS HC13 C13 C10 120.000 3.000
DBS C13 C10 HC10 120.000 3.000
DBS C13 C10 C7 120.000 3.000
DBS HC10 C10 C7 120.000 3.000
DBS C10 C7 HC7 120.000 3.000
DBS C10 C7 C4 120.000 3.000
DBS HC7 C7 C4 120.000 3.000
DBS C16 C1 O1 120.000 3.000
DBS C16 C1 C4 120.000 3.000
DBS O1 C1 C4 120.000 3.000
DBS C1 O1 HO1 109.470 3.000
DBS C1 C4 O4 120.000 3.000
DBS C1 C4 C7 120.000 3.000
DBS O4 C4 C7 120.000 3.000
DBS C4 O4 HO4 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
DBS var_1 O15 C25 C22 N1 0.000 20.000 3
DBS var_2 C25 C22 C28 O13 0.000 20.000 3
DBS var_3 C22 C28 O13 HO13 0.000 20.000 1
DBS var_4 C25 C22 N1 C19 0.000 20.000 3
DBS CONST_1 C22 N1 C19 C16 0.000 0.000 0
DBS var_5 N1 C19 C16 C1 0.000 20.000 1
DBS CONST_2 C19 C16 C13 C10 0.000 0.000 0
DBS CONST_3 C16 C13 C10 C7 0.000 0.000 0
DBS CONST_4 C13 C10 C7 C4 0.000 0.000 0
DBS CONST_5 C19 C16 C1 C4 0.000 0.000 0
DBS var_6 C16 C1 O1 HO1 0.000 20.000 1
DBS CONST_6 C16 C1 C4 O4 0.000 0.000 0
DBS CONST_7 C1 C4 C7 C10 0.000 0.000 0
DBS var_7 C1 C4 O4 HO4 0.000 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
DBS chir_01 C22 N1 C28 C25 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
DBS plan-1 C4 0.020
DBS plan-1 O4 0.020
DBS plan-1 C7 0.020
DBS plan-1 C1 0.020
DBS plan-1 C16 0.020
DBS plan-1 C13 0.020
DBS plan-1 C10 0.020
DBS plan-1 HC7 0.020
DBS plan-1 O1 0.020
DBS plan-1 C19 0.020
DBS plan-1 HC13 0.020
DBS plan-1 HC10 0.020
DBS plan-2 C19 0.020
DBS plan-2 C16 0.020
DBS plan-2 O7 0.020
DBS plan-2 N1 0.020
DBS plan-2 HN1 0.020
DBS plan-3 N1 0.020
DBS plan-3 C19 0.020
DBS plan-3 C22 0.020
DBS plan-3 HN1 0.020
DBS plan-4 C25 0.020
DBS plan-4 C22 0.020
DBS plan-4 O10 0.020
DBS plan-4 O15 0.020
# ------------------------------------------------------
|
