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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
PBQ PBQ 'PENTABROMOPSEUDILIN ' non-polymer 21 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PBQ
#
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
PBQ BR19 BR BR 0.000 0.000 0.000 0.000
PBQ C7 C CR5 0.000 0.260 0.980 -1.579
PBQ C8 C CR5 0.000 0.754 0.559 -2.801
PBQ BR18 BR BR 0.000 1.308 -1.192 -3.226
PBQ C9 C CR5 0.000 0.740 1.675 -3.677
PBQ BR17 BR BR 0.000 1.197 1.651 -5.503
PBQ N11 N NR15 0.000 -0.045 2.307 -1.716
PBQ H11 H H 0.000 -0.457 2.893 -0.962
PBQ CD1 C CR5 0.000 0.261 2.770 -2.973
PBQ CG C CR6 0.000 -0.299 4.065 -3.439
PBQ CR C CR6 0.000 -0.761 4.995 -2.497
PBQ O O OH1 0.000 -0.424 4.886 -1.186
PBQ H H H 0.000 0.245 4.195 -1.082
PBQ CD2 C CR16 0.000 -0.711 4.137 -4.776
PBQ HD2 H H 0.000 -0.379 3.387 -5.483
PBQ CE2 C CR6 0.000 -1.548 5.174 -5.203
PBQ BR13 BR BR 0.000 -2.080 5.276 -7.015
PBQ C3 C CR16 0.000 -1.981 6.130 -4.289
PBQ H3 H H 0.000 -2.616 6.945 -4.614
PBQ CH C CR6 0.000 -1.595 6.033 -2.950
PBQ BR14 BR BR 0.000 -2.239 7.335 -1.733
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
PBQ BR19 n/a C7 START
PBQ C7 BR19 N11 .
PBQ C8 C7 C9 .
PBQ BR18 C8 . .
PBQ C9 C8 BR17 .
PBQ BR17 C9 . .
PBQ N11 C7 CD1 .
PBQ H11 N11 . .
PBQ CD1 N11 CG .
PBQ CG CD1 CD2 .
PBQ CR CG O .
PBQ O CR H .
PBQ H O . .
PBQ CD2 CG CE2 .
PBQ HD2 CD2 . .
PBQ CE2 CD2 C3 .
PBQ BR13 CE2 . .
PBQ C3 CE2 CH .
PBQ H3 C3 . .
PBQ CH C3 BR14 .
PBQ BR14 CH . END
PBQ CH CR . ADD
PBQ CD1 C9 . 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
PBQ CH CR single 1.487 0.020
PBQ CH C3 double 1.390 0.020
PBQ BR14 CH single 1.890 0.020
PBQ CG CD1 single 1.490 0.020
PBQ CD2 CG single 1.390 0.020
PBQ CR CG double 1.487 0.020
PBQ CD1 C9 double 1.490 0.020
PBQ CD1 N11 single 1.340 0.020
PBQ CE2 CD2 double 1.390 0.020
PBQ C3 CE2 single 1.390 0.020
PBQ BR13 CE2 single 1.890 0.020
PBQ O CR single 1.362 0.020
PBQ C8 C7 double 1.490 0.020
PBQ N11 C7 single 1.340 0.020
PBQ C7 BR19 single 1.995 0.020
PBQ C9 C8 single 1.490 0.020
PBQ BR18 C8 single 1.995 0.020
PBQ BR17 C9 single 1.995 0.020
PBQ H3 C3 single 1.083 0.020
PBQ HD2 CD2 single 1.083 0.020
PBQ H11 N11 single 1.040 0.020
PBQ H O single 0.967 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
PBQ BR19 C7 C8 108.000 3.000
PBQ BR19 C7 N11 108.000 3.000
PBQ C8 C7 N11 108.000 3.000
PBQ C7 C8 BR18 108.000 3.000
PBQ C7 C8 C9 108.000 3.000
PBQ BR18 C8 C9 108.000 3.000
PBQ C8 C9 BR17 108.000 3.000
PBQ C8 C9 CD1 108.000 3.000
PBQ BR17 C9 CD1 108.000 3.000
PBQ C7 N11 H11 126.000 3.000
PBQ C7 N11 CD1 108.000 3.000
PBQ H11 N11 CD1 126.000 3.000
PBQ N11 CD1 CG 108.000 3.000
PBQ N11 CD1 C9 108.000 3.000
PBQ CG CD1 C9 126.000 3.000
PBQ CD1 CG CR 120.000 3.000
PBQ CD1 CG CD2 120.000 3.000
PBQ CR CG CD2 120.000 3.000
PBQ CG CR O 120.000 3.000
PBQ CG CR CH 120.000 3.000
PBQ O CR CH 120.000 3.000
PBQ CR O H 109.470 3.000
PBQ CG CD2 HD2 120.000 3.000
PBQ CG CD2 CE2 120.000 3.000
PBQ HD2 CD2 CE2 120.000 3.000
PBQ CD2 CE2 BR13 120.000 3.000
PBQ CD2 CE2 C3 120.000 3.000
PBQ BR13 CE2 C3 120.000 3.000
PBQ CE2 C3 H3 120.000 3.000
PBQ CE2 C3 CH 120.000 3.000
PBQ H3 C3 CH 120.000 3.000
PBQ C3 CH BR14 120.000 3.000
PBQ C3 CH CR 120.000 3.000
PBQ BR14 CH CR 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
PBQ CONST_1 BR19 C7 C8 C9 180.000 0.000 0
PBQ CONST_2 C7 C8 C9 BR17 180.000 0.000 0
PBQ CONST_3 BR19 C7 N11 CD1 180.000 0.000 0
PBQ CONST_4 C7 N11 CD1 CG 150.000 0.000 0
PBQ CONST_5 N11 CD1 C9 C8 0.000 0.000 0
PBQ var_1 N11 CD1 CG CD2 -140.811 20.000 1
PBQ CONST_6 CD1 CG CR O 30.000 0.000 0
PBQ var_2 CG CR O H 8.467 20.000 1
PBQ CONST_7 CD1 CG CD2 CE2 150.000 0.000 0
PBQ CONST_8 CG CD2 CE2 C3 0.000 0.000 0
PBQ CONST_9 CD2 CE2 C3 CH 0.000 0.000 0
PBQ CONST_10 CE2 C3 CH BR14 180.000 0.000 0
PBQ CONST_11 C3 CH CR CG 0.000 0.000 0
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
PBQ plan-1 CH 0.020
PBQ plan-1 CR 0.020
PBQ plan-1 C3 0.020
PBQ plan-1 BR14 0.020
PBQ plan-1 CG 0.020
PBQ plan-1 CD2 0.020
PBQ plan-1 CE2 0.020
PBQ plan-1 CD1 0.020
PBQ plan-1 HD2 0.020
PBQ plan-1 BR13 0.020
PBQ plan-1 O 0.020
PBQ plan-1 H3 0.020
PBQ plan-2 CD1 0.020
PBQ plan-2 CG 0.020
PBQ plan-2 C9 0.020
PBQ plan-2 N11 0.020
PBQ plan-2 C7 0.020
PBQ plan-2 C8 0.020
PBQ plan-2 BR19 0.020
PBQ plan-2 BR18 0.020
PBQ plan-2 BR17 0.020
PBQ plan-2 H11 0.020
# ------------------------------------------------------
|
