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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
PNQ PNQ 'P-NITROPHENYL AMINOETHYLDIPHOSPHATE ' non-polymer 34 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PNQ
#
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
PNQ O4B O O -1.000 47.100 56.896 21.645
PNQ N4 N N 1.000 46.463 56.277 20.865
PNQ O4A O O 0.000 47.070 55.581 20.079
PNQ C4 C CR6 0.000 44.971 56.244 20.947
PNQ C5 C CR16 0.000 44.277 57.035 21.884
PNQ H5 H H 0.000 44.808 57.643 22.606
PNQ C6 C CR16 0.000 42.880 57.009 21.850
PNQ H6 H H 0.000 42.312 57.601 22.557
PNQ C3 C CR16 0.000 44.287 55.476 20.004
PNQ H3 H H 0.000 44.851 54.855 19.319
PNQ C2 C CR16 0.000 42.909 55.489 19.924
PNQ H2 H H 0.000 42.390 54.957 19.136
PNQ C1 C CR6 0.000 42.204 56.210 20.892
PNQ NA3 N NH1 0.000 40.754 56.275 20.790
PNQ HNA1 H H 0.000 40.278 55.801 20.036
PNQ CA2 C CH2 0.000 40.052 56.963 21.696
PNQ HA21 H H 0.000 40.169 58.036 21.534
PNQ HA22 H H 0.000 40.383 56.711 22.706
PNQ CA1 C CH2 0.000 38.581 56.578 21.528
PNQ HA11 H H 0.000 37.929 57.208 22.137
PNQ HA12 H H 0.000 38.410 55.529 21.779
PNQ OE2 O O2 0.000 38.298 56.788 20.162
PNQ PA P P 0.000 36.833 57.418 19.972
PNQ OA1 O OP -0.500 36.488 57.234 18.542
PNQ OA2 O OP -0.500 36.807 58.851 20.353
PNQ OA3 O O2 0.000 35.807 56.602 20.895
PNQ PB P P 0.000 34.216 56.722 20.997
PNQ OB1 O OP -0.500 33.676 55.350 20.840
PNQ OB2 O OP -0.500 33.717 57.660 19.962
PNQ OB3 O O2 0.000 33.961 57.339 22.464
PNQ BE BE BE 0.000 32.728 58.281 23.026
PNQ F1 F F 0.000 31.479 57.470 23.358
PNQ F2 F F 0.000 33.304 58.901 24.295
PNQ F3 F F 0.000 32.428 59.285 21.903
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
PNQ O4B n/a N4 START
PNQ N4 O4B C4 .
PNQ O4A N4 . .
PNQ C4 N4 C3 .
PNQ C5 C4 C6 .
PNQ H5 C5 . .
PNQ C6 C5 H6 .
PNQ H6 C6 . .
PNQ C3 C4 C2 .
PNQ H3 C3 . .
PNQ C2 C3 C1 .
PNQ H2 C2 . .
PNQ C1 C2 NA3 .
PNQ NA3 C1 CA2 .
PNQ HNA1 NA3 . .
PNQ CA2 NA3 CA1 .
PNQ HA21 CA2 . .
PNQ HA22 CA2 . .
PNQ CA1 CA2 OE2 .
PNQ HA11 CA1 . .
PNQ HA12 CA1 . .
PNQ OE2 CA1 PA .
PNQ PA OE2 OA3 .
PNQ OA1 PA . .
PNQ OA2 PA . .
PNQ OA3 PA PB .
PNQ PB OA3 OB3 .
PNQ OB1 PB . .
PNQ OB2 PB . .
PNQ OB3 PB BE .
PNQ BE OB3 F3 .
PNQ F1 BE . .
PNQ F2 BE . .
PNQ F3 BE . END
PNQ C1 C6 . 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
PNQ F1 BE single 1.765 0.020
PNQ F2 BE single 1.765 0.020
PNQ F3 BE single 1.765 0.020
PNQ BE OB3 single 1.750 0.020
PNQ OB1 PB deloc 1.510 0.020
PNQ OB2 PB deloc 1.510 0.020
PNQ OB3 PB single 1.610 0.020
PNQ PB OA3 single 1.610 0.020
PNQ OA3 PA single 1.610 0.020
PNQ OA1 PA deloc 1.510 0.020
PNQ OA2 PA deloc 1.510 0.020
PNQ PA OE2 single 1.610 0.020
PNQ OE2 CA1 single 1.426 0.020
PNQ CA2 NA3 single 1.450 0.020
PNQ NA3 C1 single 1.350 0.020
PNQ HNA1 NA3 single 1.010 0.020
PNQ CA1 CA2 single 1.524 0.020
PNQ HA21 CA2 single 1.092 0.020
PNQ HA22 CA2 single 1.092 0.020
PNQ HA11 CA1 single 1.092 0.020
PNQ HA12 CA1 single 1.092 0.020
PNQ C1 C6 double 1.390 0.020
PNQ C1 C2 single 1.390 0.020
PNQ C6 C5 single 1.390 0.020
PNQ H6 C6 single 1.083 0.020
PNQ C5 C4 double 1.390 0.020
PNQ H5 C5 single 1.083 0.020
PNQ C3 C4 single 1.390 0.020
PNQ C4 N4 single 1.400 0.020
PNQ C2 C3 double 1.390 0.020
PNQ H3 C3 single 1.083 0.020
PNQ H2 C2 single 1.083 0.020
PNQ O4A N4 double 1.220 0.020
PNQ N4 O4B single 1.400 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
PNQ O4B N4 O4A 120.000 3.000
PNQ O4B N4 C4 120.000 3.000
PNQ O4A N4 C4 120.000 3.000
PNQ N4 C4 C5 120.000 3.000
PNQ N4 C4 C3 120.000 3.000
PNQ C5 C4 C3 120.000 3.000
PNQ C4 C5 H5 120.000 3.000
PNQ C4 C5 C6 120.000 3.000
PNQ H5 C5 C6 120.000 3.000
PNQ C5 C6 H6 120.000 3.000
PNQ C5 C6 C1 120.000 3.000
PNQ H6 C6 C1 120.000 3.000
PNQ C4 C3 H3 120.000 3.000
PNQ C4 C3 C2 120.000 3.000
PNQ H3 C3 C2 120.000 3.000
PNQ C3 C2 H2 120.000 3.000
PNQ C3 C2 C1 120.000 3.000
PNQ H2 C2 C1 120.000 3.000
PNQ C2 C1 NA3 120.000 3.000
PNQ C2 C1 C6 120.000 3.000
PNQ NA3 C1 C6 120.000 3.000
PNQ C1 NA3 HNA1 120.000 3.000
PNQ C1 NA3 CA2 120.000 3.000
PNQ HNA1 NA3 CA2 118.500 3.000
PNQ NA3 CA2 HA21 109.470 3.000
PNQ NA3 CA2 HA22 109.470 3.000
PNQ NA3 CA2 CA1 112.000 3.000
PNQ HA21 CA2 HA22 107.900 3.000
PNQ HA21 CA2 CA1 109.470 3.000
PNQ HA22 CA2 CA1 109.470 3.000
PNQ CA2 CA1 HA11 109.470 3.000
PNQ CA2 CA1 HA12 109.470 3.000
PNQ CA2 CA1 OE2 109.470 3.000
PNQ HA11 CA1 HA12 107.900 3.000
PNQ HA11 CA1 OE2 109.470 3.000
PNQ HA12 CA1 OE2 109.470 3.000
PNQ CA1 OE2 PA 120.500 3.000
PNQ OE2 PA OA1 108.200 3.000
PNQ OE2 PA OA2 108.200 3.000
PNQ OE2 PA OA3 102.600 3.000
PNQ OA1 PA OA2 119.900 3.000
PNQ OA1 PA OA3 108.200 3.000
PNQ OA2 PA OA3 108.200 3.000
PNQ PA OA3 PB 120.500 3.000
PNQ OA3 PB OB1 108.200 3.000
PNQ OA3 PB OB2 108.200 3.000
PNQ OA3 PB OB3 102.600 3.000
PNQ OB1 PB OB2 119.900 3.000
PNQ OB1 PB OB3 108.200 3.000
PNQ OB2 PB OB3 108.200 3.000
PNQ PB OB3 BE 120.000 3.000
PNQ OB3 BE F1 120.000 3.000
PNQ OB3 BE F2 120.000 3.000
PNQ OB3 BE F3 120.000 3.000
PNQ F1 BE F2 120.000 3.000
PNQ F1 BE F3 120.000 3.000
PNQ F2 BE F3 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
PNQ var_1 O4B N4 C4 C3 -179.068 20.000 1
PNQ CONST_1 N4 C4 C5 C6 180.000 0.000 0
PNQ CONST_2 C4 C5 C6 C1 0.000 0.000 0
PNQ CONST_3 N4 C4 C3 C2 180.000 0.000 0
PNQ CONST_4 C4 C3 C2 C1 0.000 0.000 0
PNQ CONST_5 C3 C2 C1 NA3 180.000 0.000 0
PNQ CONST_6 C2 C1 C6 C5 0.000 0.000 0
PNQ var_2 C2 C1 NA3 CA2 -179.621 20.000 1
PNQ var_3 C1 NA3 CA2 CA1 -166.760 20.000 3
PNQ var_4 NA3 CA2 CA1 OE2 -53.062 20.000 3
PNQ var_5 CA2 CA1 OE2 PA -140.729 20.000 1
PNQ var_6 CA1 OE2 PA OA3 -45.873 20.000 1
PNQ var_7 OE2 PA OA3 PB -174.197 20.000 1
PNQ var_8 PA OA3 PB OB3 -111.564 20.000 1
PNQ var_9 OA3 PB OB3 BE 151.515 20.000 1
PNQ var_10 PB OB3 BE F3 -40.438 20.000 1
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
PNQ plan-1 NA3 0.020
PNQ plan-1 CA2 0.020
PNQ plan-1 C1 0.020
PNQ plan-1 HNA1 0.020
PNQ plan-2 C1 0.020
PNQ plan-2 NA3 0.020
PNQ plan-2 C6 0.020
PNQ plan-2 C2 0.020
PNQ plan-2 C5 0.020
PNQ plan-2 C4 0.020
PNQ plan-2 C3 0.020
PNQ plan-2 H6 0.020
PNQ plan-2 H5 0.020
PNQ plan-2 N4 0.020
PNQ plan-2 H3 0.020
PNQ plan-2 H2 0.020
PNQ plan-2 HNA1 0.020
PNQ plan-3 N4 0.020
PNQ plan-3 C4 0.020
PNQ plan-3 O4A 0.020
PNQ plan-3 O4B 0.020
# ------------------------------------------------------
|
