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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
Q86 Q86 '4-phenyl-1-(1H-1,2,4-triazol-1-yl)bu' non-polymer 29 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_Q86
#
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
Q86 O O O 0.000 0.000 0.000 0.000
Q86 C C C 0.000 -0.783 -0.338 -0.854
Q86 CA C CH2 0.000 -0.278 -0.865 -2.173
Q86 HA H H 0.000 -0.644 -0.230 -2.982
Q86 HAA H H 0.000 -0.640 -1.885 -2.319
Q86 N N NR5 0.000 1.188 -0.860 -2.172
Q86 CAO C CR15 0.000 1.997 -1.907 -2.411
Q86 HAO H H 0.000 1.679 -2.916 -2.640
Q86 NAN N NRD5 0.000 3.234 -1.493 -2.319
Q86 CAM C CR15 0.000 3.256 -0.196 -2.015
Q86 HAM H H 0.000 4.147 0.402 -1.873
Q86 NAL N NRD5 0.000 2.025 0.237 -1.914
Q86 CAH C CH2 0.000 -2.264 -0.241 -0.600
Q86 HAH H H 0.000 -2.713 -1.232 -0.684
Q86 HAHA H H 0.000 -2.716 0.426 -1.338
Q86 CAG C CH2 0.000 -2.505 0.314 0.805
Q86 HAG H H 0.000 -2.054 1.305 0.887
Q86 HAGA H H 0.000 -2.052 -0.353 1.541
Q86 CAE C CR6 0.000 -3.988 0.412 1.060
Q86 CAF C CR16 0.000 -4.670 1.568 0.731
Q86 HAF H H 0.000 -4.141 2.402 0.287
Q86 CAA C CR16 0.000 -6.029 1.659 0.970
Q86 HAAA H H 0.000 -6.562 2.568 0.721
Q86 CAD C CR16 0.000 -4.666 -0.658 1.616
Q86 HAD H H 0.000 -4.133 -1.566 1.868
Q86 CAC C CR16 0.000 -6.025 -0.567 1.849
Q86 HAC H H 0.000 -6.556 -1.404 2.285
Q86 CAB C CR16 0.000 -6.707 0.591 1.526
Q86 HAB H H 0.000 -7.773 0.661 1.708
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
Q86 O n/a C START
Q86 C O CAH .
Q86 CA C N .
Q86 HA CA . .
Q86 HAA CA . .
Q86 N CA CAO .
Q86 CAO N NAN .
Q86 HAO CAO . .
Q86 NAN CAO CAM .
Q86 CAM NAN NAL .
Q86 HAM CAM . .
Q86 NAL CAM . .
Q86 CAH C CAG .
Q86 HAH CAH . .
Q86 HAHA CAH . .
Q86 CAG CAH CAE .
Q86 HAG CAG . .
Q86 HAGA CAG . .
Q86 CAE CAG CAD .
Q86 CAF CAE CAA .
Q86 HAF CAF . .
Q86 CAA CAF HAAA .
Q86 HAAA CAA . .
Q86 CAD CAE CAC .
Q86 HAD CAD . .
Q86 CAC CAD CAB .
Q86 HAC CAC . .
Q86 CAB CAC HAB .
Q86 HAB CAB . END
Q86 N NAL . ADD
Q86 CAA CAB . 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
Q86 C O double 1.220 0.020
Q86 CA C single 1.510 0.020
Q86 CAH C single 1.510 0.020
Q86 CAO N single 1.337 0.020
Q86 N NAL single 1.402 0.020
Q86 N CA single 1.462 0.020
Q86 HA CA single 1.092 0.020
Q86 HAA CA single 1.092 0.020
Q86 CAA CAF double 1.390 0.020
Q86 CAA CAB single 1.390 0.020
Q86 HAAA CAA single 1.083 0.020
Q86 CAB CAC double 1.390 0.020
Q86 HAB CAB single 1.083 0.020
Q86 CAC CAD single 1.390 0.020
Q86 HAC CAC single 1.083 0.020
Q86 CAD CAE double 1.390 0.020
Q86 HAD CAD single 1.083 0.020
Q86 CAF CAE single 1.390 0.020
Q86 CAE CAG single 1.511 0.020
Q86 HAF CAF single 1.083 0.020
Q86 CAG CAH single 1.524 0.020
Q86 HAG CAG single 1.092 0.020
Q86 HAGA CAG single 1.092 0.020
Q86 HAH CAH single 1.092 0.020
Q86 HAHA CAH single 1.092 0.020
Q86 NAL CAM double 1.350 0.020
Q86 CAM NAN single 1.350 0.020
Q86 HAM CAM single 1.083 0.020
Q86 NAN CAO double 1.350 0.020
Q86 HAO CAO 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
Q86 O C CA 120.500 3.000
Q86 O C CAH 120.500 3.000
Q86 CA C CAH 120.000 3.000
Q86 C CA HA 109.470 3.000
Q86 C CA HAA 109.470 3.000
Q86 C CA N 109.500 3.000
Q86 HA CA HAA 107.900 3.000
Q86 HA CA N 109.500 3.000
Q86 HAA CA N 109.500 3.000
Q86 CA N CAO 126.000 3.000
Q86 CA N NAL 108.000 3.000
Q86 CAO N NAL 108.000 3.000
Q86 N CAO HAO 126.000 3.000
Q86 N CAO NAN 108.000 3.000
Q86 HAO CAO NAN 126.000 3.000
Q86 CAO NAN CAM 108.000 3.000
Q86 NAN CAM HAM 126.000 3.000
Q86 NAN CAM NAL 108.000 3.000
Q86 HAM CAM NAL 126.000 3.000
Q86 CAM NAL N 108.000 3.000
Q86 C CAH HAH 109.470 3.000
Q86 C CAH HAHA 109.470 3.000
Q86 C CAH CAG 109.470 3.000
Q86 HAH CAH HAHA 107.900 3.000
Q86 HAH CAH CAG 109.470 3.000
Q86 HAHA CAH CAG 109.470 3.000
Q86 CAH CAG HAG 109.470 3.000
Q86 CAH CAG HAGA 109.470 3.000
Q86 CAH CAG CAE 109.470 3.000
Q86 HAG CAG HAGA 107.900 3.000
Q86 HAG CAG CAE 109.470 3.000
Q86 HAGA CAG CAE 109.470 3.000
Q86 CAG CAE CAF 120.000 3.000
Q86 CAG CAE CAD 120.000 3.000
Q86 CAF CAE CAD 120.000 3.000
Q86 CAE CAF HAF 120.000 3.000
Q86 CAE CAF CAA 120.000 3.000
Q86 HAF CAF CAA 120.000 3.000
Q86 CAF CAA HAAA 120.000 3.000
Q86 CAF CAA CAB 120.000 3.000
Q86 HAAA CAA CAB 120.000 3.000
Q86 CAE CAD HAD 120.000 3.000
Q86 CAE CAD CAC 120.000 3.000
Q86 HAD CAD CAC 120.000 3.000
Q86 CAD CAC HAC 120.000 3.000
Q86 CAD CAC CAB 120.000 3.000
Q86 HAC CAC CAB 120.000 3.000
Q86 CAC CAB HAB 120.000 3.000
Q86 CAC CAB CAA 120.000 3.000
Q86 HAB CAB CAA 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
Q86 var_1 O C CA N -0.315 20.000 3
Q86 var_2 C CA N CAO 124.699 20.000 1
Q86 CONST_1 CA N NAL CAM 180.000 0.000 0
Q86 CONST_2 CA N CAO NAN 180.000 0.000 0
Q86 CONST_3 N CAO NAN CAM 0.000 0.000 0
Q86 CONST_4 CAO NAN CAM NAL 0.000 0.000 0
Q86 CONST_5 NAN CAM NAL N 0.000 0.000 0
Q86 var_3 O C CAH CAG 0.008 20.000 3
Q86 var_4 C CAH CAG CAE 180.000 20.000 3
Q86 var_5 CAH CAG CAE CAD 89.982 20.000 2
Q86 CONST_6 CAG CAE CAF CAA 180.000 0.000 0
Q86 CONST_7 CAE CAF CAA CAB 0.000 0.000 0
Q86 CONST_8 CAF CAA CAB CAC 0.000 0.000 0
Q86 CONST_9 CAG CAE CAD CAC 180.000 0.000 0
Q86 CONST_10 CAE CAD CAC CAB 0.000 0.000 0
Q86 CONST_11 CAD CAC CAB CAA 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
Q86 plan-1 C 0.020
Q86 plan-1 O 0.020
Q86 plan-1 CA 0.020
Q86 plan-1 CAH 0.020
Q86 plan-2 N 0.020
Q86 plan-2 CA 0.020
Q86 plan-2 NAL 0.020
Q86 plan-2 CAO 0.020
Q86 plan-2 CAM 0.020
Q86 plan-2 NAN 0.020
Q86 plan-2 HAM 0.020
Q86 plan-2 HAO 0.020
Q86 plan-3 CAA 0.020
Q86 plan-3 CAB 0.020
Q86 plan-3 CAF 0.020
Q86 plan-3 HAAA 0.020
Q86 plan-3 CAC 0.020
Q86 plan-3 CAD 0.020
Q86 plan-3 CAE 0.020
Q86 plan-3 HAB 0.020
Q86 plan-3 HAC 0.020
Q86 plan-3 HAD 0.020
Q86 plan-3 CAG 0.020
Q86 plan-3 HAF 0.020
# ------------------------------------------------------
|
