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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
DAQ DAQ 'O,P-DINITROPHENYL AMINOPROPYLDIPHOSP' non-polymer 39 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DAQ
#
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
DAQ O2B O O -1.000 44.469 53.806 18.672
DAQ N2 N N 1.000 43.804 54.596 19.435
DAQ O2A O O 0.000 42.606 54.446 19.414
DAQ C2 C CR6 0.000 44.440 55.723 20.259
DAQ C3 C CR16 0.000 45.828 55.935 20.224
DAQ H3 H H 0.000 46.446 55.324 19.578
DAQ C4 C CR6 0.000 46.415 56.914 21.004
DAQ N4 N N 1.000 47.879 57.162 21.011
DAQ O4B O O -1.000 48.625 56.366 20.388
DAQ O4A O O 0.000 48.308 58.047 21.786
DAQ C5 C CR16 0.000 45.610 57.732 21.787
DAQ H5 H H 0.000 46.055 58.528 22.371
DAQ C6 C CR16 0.000 44.229 57.530 21.823
DAQ H6 H H 0.000 43.609 58.136 22.472
DAQ C1 C CR6 0.000 43.655 56.558 21.032
DAQ NA3 N NH1 0.000 42.222 56.435 21.014
DAQ HNA1 H H 0.000 41.786 55.747 20.416
DAQ CA3 C CH2 0.000 41.396 57.291 21.848
DAQ HA31 H H 0.000 41.208 58.205 21.281
DAQ HA32 H H 0.000 41.981 57.531 22.738
DAQ CA2 C CH2 0.000 40.068 56.665 22.263
DAQ HA21 H H 0.000 40.060 56.634 23.355
DAQ HA22 H H 0.000 40.062 55.646 21.871
DAQ CA1 C CH2 0.000 38.850 57.401 21.771
DAQ HA11 H H 0.000 39.107 58.462 21.794
DAQ HA12 H H 0.000 38.061 57.203 22.500
DAQ OE2 O O2 0.000 38.384 57.042 20.440
DAQ PA P P 0.000 36.880 57.588 20.064
DAQ OA1 O OP -0.500 36.509 57.444 18.635
DAQ OA2 O OP -0.500 36.863 59.050 20.313
DAQ OA3 O O2 0.000 35.783 56.756 20.920
DAQ PB P P 0.000 34.195 56.836 21.009
DAQ OB1 O OP -0.500 33.647 55.460 20.934
DAQ OB2 O OP -0.500 33.648 57.789 20.013
DAQ OB3 O O2 0.000 33.840 57.489 22.466
DAQ BE BE BE 0.000 32.622 58.347 23.006
DAQ F1 F F 0.000 31.335 57.563 23.313
DAQ F2 F F 0.000 33.135 58.966 24.276
DAQ F3 F F 0.000 32.381 59.440 22.023
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
DAQ O2B n/a N2 START
DAQ N2 O2B C2 .
DAQ O2A N2 . .
DAQ C2 N2 C1 .
DAQ C3 C2 C4 .
DAQ H3 C3 . .
DAQ C4 C3 C5 .
DAQ N4 C4 O4A .
DAQ O4B N4 . .
DAQ O4A N4 . .
DAQ C5 C4 C6 .
DAQ H5 C5 . .
DAQ C6 C5 H6 .
DAQ H6 C6 . .
DAQ C1 C2 NA3 .
DAQ NA3 C1 CA3 .
DAQ HNA1 NA3 . .
DAQ CA3 NA3 CA2 .
DAQ HA31 CA3 . .
DAQ HA32 CA3 . .
DAQ CA2 CA3 CA1 .
DAQ HA21 CA2 . .
DAQ HA22 CA2 . .
DAQ CA1 CA2 OE2 .
DAQ HA11 CA1 . .
DAQ HA12 CA1 . .
DAQ OE2 CA1 PA .
DAQ PA OE2 OA3 .
DAQ OA1 PA . .
DAQ OA2 PA . .
DAQ OA3 PA PB .
DAQ PB OA3 OB3 .
DAQ OB1 PB . .
DAQ OB2 PB . .
DAQ OB3 PB BE .
DAQ BE OB3 F3 .
DAQ F1 BE . .
DAQ F2 BE . .
DAQ F3 BE . END
DAQ 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
DAQ F1 BE single 1.765 0.020
DAQ F2 BE single 1.765 0.020
DAQ F3 BE single 1.765 0.020
DAQ BE OB3 single 1.750 0.020
DAQ OB1 PB deloc 1.510 0.020
DAQ OB2 PB deloc 1.510 0.020
DAQ OB3 PB single 1.610 0.020
DAQ PB OA3 single 1.610 0.020
DAQ OA3 PA single 1.610 0.020
DAQ OA1 PA deloc 1.510 0.020
DAQ OA2 PA deloc 1.510 0.020
DAQ PA OE2 single 1.610 0.020
DAQ OE2 CA1 single 1.426 0.020
DAQ NA3 C1 single 1.350 0.020
DAQ CA3 NA3 single 1.450 0.020
DAQ HNA1 NA3 single 1.010 0.020
DAQ CA1 CA2 single 1.524 0.020
DAQ CA2 CA3 single 1.524 0.020
DAQ HA21 CA2 single 1.092 0.020
DAQ HA22 CA2 single 1.092 0.020
DAQ HA11 CA1 single 1.092 0.020
DAQ HA12 CA1 single 1.092 0.020
DAQ C1 C6 double 1.390 0.020
DAQ C1 C2 single 1.487 0.020
DAQ C6 C5 single 1.390 0.020
DAQ H6 C6 single 1.083 0.020
DAQ C5 C4 double 1.390 0.020
DAQ H5 C5 single 1.083 0.020
DAQ C4 C3 single 1.390 0.020
DAQ N4 C4 single 1.400 0.020
DAQ C3 C2 double 1.390 0.020
DAQ H3 C3 single 1.083 0.020
DAQ C2 N2 single 1.400 0.020
DAQ O4A N4 double 1.220 0.020
DAQ O4B N4 single 1.400 0.020
DAQ O2A N2 double 1.220 0.020
DAQ N2 O2B single 1.400 0.020
DAQ HA31 CA3 single 1.092 0.020
DAQ HA32 CA3 single 1.092 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
DAQ O2B N2 O2A 120.000 3.000
DAQ O2B N2 C2 120.000 3.000
DAQ O2A N2 C2 120.000 3.000
DAQ N2 C2 C3 120.000 3.000
DAQ N2 C2 C1 120.000 3.000
DAQ C3 C2 C1 120.000 3.000
DAQ C2 C3 H3 120.000 3.000
DAQ C2 C3 C4 120.000 3.000
DAQ H3 C3 C4 120.000 3.000
DAQ C3 C4 N4 120.000 3.000
DAQ C3 C4 C5 120.000 3.000
DAQ N4 C4 C5 120.000 3.000
DAQ C4 N4 O4B 120.000 3.000
DAQ C4 N4 O4A 120.000 3.000
DAQ O4B N4 O4A 120.000 3.000
DAQ C4 C5 H5 120.000 3.000
DAQ C4 C5 C6 120.000 3.000
DAQ H5 C5 C6 120.000 3.000
DAQ C5 C6 H6 120.000 3.000
DAQ C5 C6 C1 120.000 3.000
DAQ H6 C6 C1 120.000 3.000
DAQ C2 C1 NA3 120.000 3.000
DAQ C2 C1 C6 120.000 3.000
DAQ NA3 C1 C6 120.000 3.000
DAQ C1 NA3 HNA1 120.000 3.000
DAQ C1 NA3 CA3 120.000 3.000
DAQ HNA1 NA3 CA3 118.500 3.000
DAQ NA3 CA3 HA31 109.470 3.000
DAQ NA3 CA3 HA32 109.470 3.000
DAQ NA3 CA3 CA2 112.000 3.000
DAQ HA31 CA3 HA32 107.900 3.000
DAQ HA31 CA3 CA2 109.470 3.000
DAQ HA32 CA3 CA2 109.470 3.000
DAQ CA3 CA2 HA21 109.470 3.000
DAQ CA3 CA2 HA22 109.470 3.000
DAQ CA3 CA2 CA1 111.000 3.000
DAQ HA21 CA2 HA22 107.900 3.000
DAQ HA21 CA2 CA1 109.470 3.000
DAQ HA22 CA2 CA1 109.470 3.000
DAQ CA2 CA1 HA11 109.470 3.000
DAQ CA2 CA1 HA12 109.470 3.000
DAQ CA2 CA1 OE2 109.470 3.000
DAQ HA11 CA1 HA12 107.900 3.000
DAQ HA11 CA1 OE2 109.470 3.000
DAQ HA12 CA1 OE2 109.470 3.000
DAQ CA1 OE2 PA 120.500 3.000
DAQ OE2 PA OA1 108.200 3.000
DAQ OE2 PA OA2 108.200 3.000
DAQ OE2 PA OA3 102.600 3.000
DAQ OA1 PA OA2 119.900 3.000
DAQ OA1 PA OA3 108.200 3.000
DAQ OA2 PA OA3 108.200 3.000
DAQ PA OA3 PB 120.500 3.000
DAQ OA3 PB OB1 108.200 3.000
DAQ OA3 PB OB2 108.200 3.000
DAQ OA3 PB OB3 102.600 3.000
DAQ OB1 PB OB2 119.900 3.000
DAQ OB1 PB OB3 108.200 3.000
DAQ OB2 PB OB3 108.200 3.000
DAQ PB OB3 BE 120.000 3.000
DAQ OB3 BE F1 120.000 3.000
DAQ OB3 BE F2 120.000 3.000
DAQ OB3 BE F3 120.000 3.000
DAQ F1 BE F2 120.000 3.000
DAQ F1 BE F3 120.000 3.000
DAQ 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
DAQ var_1 O2B N2 C2 C1 178.263 20.000 1
DAQ CONST_1 N2 C2 C3 C4 180.000 0.000 0
DAQ CONST_2 C2 C3 C4 C5 0.000 0.000 0
DAQ var_2 C3 C4 N4 O4A -177.883 20.000 1
DAQ CONST_3 C3 C4 C5 C6 0.000 0.000 0
DAQ CONST_4 C4 C5 C6 C1 0.000 0.000 0
DAQ CONST_5 N2 C2 C1 NA3 0.000 0.000 0
DAQ CONST_6 C2 C1 C6 C5 0.000 0.000 0
DAQ var_3 C2 C1 NA3 CA3 178.609 20.000 1
DAQ var_4 C1 NA3 CA3 CA2 -151.550 20.000 3
DAQ var_5 NA3 CA3 CA2 CA1 -118.065 20.000 3
DAQ var_6 CA3 CA2 CA1 OE2 86.486 20.000 3
DAQ var_7 CA2 CA1 OE2 PA 166.508 20.000 1
DAQ var_8 CA1 OE2 PA OA3 -71.114 20.000 1
DAQ var_9 OE2 PA OA3 PB 178.925 20.000 1
DAQ var_10 PA OA3 PB OB3 -108.049 20.000 1
DAQ var_11 OA3 PB OB3 BE 152.176 20.000 1
DAQ var_12 PB OB3 BE F3 -48.124 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
DAQ plan-1 NA3 0.020
DAQ plan-1 C1 0.020
DAQ plan-1 CA3 0.020
DAQ plan-1 HNA1 0.020
DAQ plan-2 C1 0.020
DAQ plan-2 NA3 0.020
DAQ plan-2 C6 0.020
DAQ plan-2 C2 0.020
DAQ plan-2 C5 0.020
DAQ plan-2 C4 0.020
DAQ plan-2 C3 0.020
DAQ plan-2 H6 0.020
DAQ plan-2 H5 0.020
DAQ plan-2 N4 0.020
DAQ plan-2 H3 0.020
DAQ plan-2 N2 0.020
DAQ plan-2 HNA1 0.020
DAQ plan-3 N4 0.020
DAQ plan-3 C4 0.020
DAQ plan-3 O4A 0.020
DAQ plan-3 O4B 0.020
DAQ plan-4 N2 0.020
DAQ plan-4 C2 0.020
DAQ plan-4 O2A 0.020
DAQ plan-4 O2B 0.020
# ------------------------------------------------------
|
