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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
PSQ PSQ 'NDELTA-(N'-SULPHODIAMINOPHOSPHINYL)-' non-polymer 31 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSQ
#
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
PSQ O5 O OC -0.500 0.000 0.000 0.000
PSQ C C C 0.000 -0.638 0.755 0.767
PSQ O4 O OC -0.500 -0.207 0.985 1.919
PSQ C1 C CH1 0.000 -1.926 1.385 0.305
PSQ H11 H H 0.000 -2.060 2.353 0.807
PSQ N3 N NH2 0.000 -1.876 1.590 -1.149
PSQ HN32 H H 0.000 -1.961 2.522 -1.537
PSQ HN31 H H 0.000 -1.756 0.801 -1.773
PSQ C2 C CH2 0.000 -3.098 0.466 0.650
PSQ H21 H H 0.000 -3.134 0.313 1.730
PSQ H22 H H 0.000 -2.964 -0.497 0.152
PSQ C3 C CH2 0.000 -4.405 1.106 0.180
PSQ H31 H H 0.000 -4.367 1.259 -0.900
PSQ H32 H H 0.000 -4.537 2.069 0.678
PSQ C4 C CH2 0.000 -5.578 0.186 0.526
PSQ H41 H H 0.000 -5.614 0.033 1.607
PSQ H42 H H 0.000 -5.444 -0.777 0.028
PSQ N1 N NH1 0.000 -6.831 0.802 0.076
PSQ HN11 H H 0.000 -7.206 1.692 0.371
PSQ P P P 0.000 -7.524 -0.262 -1.029
PSQ O3 O O 0.000 -7.782 -1.561 -0.367
PSQ N N NH2 0.000 -6.471 -0.491 -2.322
PSQ HN2 H H 0.000 -6.136 -1.413 -2.517
PSQ HN1 H H 0.000 -6.199 0.299 -2.872
PSQ N2 N NH1 0.000 -8.937 0.361 -1.579
PSQ HN21 H H 0.000 -9.258 1.258 -1.244
PSQ S S ST 0.000 -9.839 -0.480 -2.684
PSQ O1 O OS 0.000 -11.059 0.238 -2.813
PSQ O2 O OS 0.000 -8.952 -0.791 -3.748
PSQ O O OH1 0.000 -10.208 -1.812 -2.051
PSQ HO1 H H 0.000 -10.733 -2.421 -2.559
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
PSQ O5 n/a C START
PSQ C O5 C1 .
PSQ O4 C . .
PSQ C1 C C2 .
PSQ H11 C1 . .
PSQ N3 C1 HN31 .
PSQ HN32 N3 . .
PSQ HN31 N3 . .
PSQ C2 C1 C3 .
PSQ H21 C2 . .
PSQ H22 C2 . .
PSQ C3 C2 C4 .
PSQ H31 C3 . .
PSQ H32 C3 . .
PSQ C4 C3 N1 .
PSQ H41 C4 . .
PSQ H42 C4 . .
PSQ N1 C4 P .
PSQ HN11 N1 . .
PSQ P N1 N2 .
PSQ O3 P . .
PSQ N P HN1 .
PSQ HN2 N . .
PSQ HN1 N . .
PSQ N2 P S .
PSQ HN21 N2 . .
PSQ S N2 O .
PSQ O1 S . .
PSQ O2 S . .
PSQ O S HO1 .
PSQ HO1 O . END
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
PSQ O S single 1.635 0.020
PSQ O1 S double 1.436 0.020
PSQ O2 S double 1.436 0.020
PSQ S N2 single 1.600 0.020
PSQ HO1 O single 0.967 0.020
PSQ N P single 1.750 0.020
PSQ O3 P double 1.480 0.020
PSQ P N1 single 1.750 0.020
PSQ N2 P single 1.750 0.020
PSQ HN1 N single 1.010 0.020
PSQ HN2 N single 1.010 0.020
PSQ N1 C4 single 1.450 0.020
PSQ HN11 N1 single 1.010 0.020
PSQ O4 C deloc 1.250 0.020
PSQ C O5 deloc 1.250 0.020
PSQ C1 C single 1.500 0.020
PSQ C2 C1 single 1.524 0.020
PSQ N3 C1 single 1.450 0.020
PSQ H11 C1 single 1.099 0.020
PSQ C3 C2 single 1.524 0.020
PSQ H21 C2 single 1.092 0.020
PSQ H22 C2 single 1.092 0.020
PSQ C4 C3 single 1.524 0.020
PSQ H31 C3 single 1.092 0.020
PSQ H32 C3 single 1.092 0.020
PSQ H41 C4 single 1.092 0.020
PSQ H42 C4 single 1.092 0.020
PSQ HN21 N2 single 1.010 0.020
PSQ HN31 N3 single 1.010 0.020
PSQ HN32 N3 single 1.010 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
PSQ O5 C O4 123.000 3.000
PSQ O5 C C1 118.500 3.000
PSQ O4 C C1 118.500 3.000
PSQ C C1 H11 108.810 3.000
PSQ C C1 N3 109.470 3.000
PSQ C C1 C2 109.470 3.000
PSQ H11 C1 N3 109.470 3.000
PSQ H11 C1 C2 108.340 3.000
PSQ N3 C1 C2 109.470 3.000
PSQ C1 N3 HN32 120.000 3.000
PSQ C1 N3 HN31 120.000 3.000
PSQ HN32 N3 HN31 120.000 3.000
PSQ C1 C2 H21 109.470 3.000
PSQ C1 C2 H22 109.470 3.000
PSQ C1 C2 C3 111.000 3.000
PSQ H21 C2 H22 107.900 3.000
PSQ H21 C2 C3 109.470 3.000
PSQ H22 C2 C3 109.470 3.000
PSQ C2 C3 H31 109.470 3.000
PSQ C2 C3 H32 109.470 3.000
PSQ C2 C3 C4 111.000 3.000
PSQ H31 C3 H32 107.900 3.000
PSQ H31 C3 C4 109.470 3.000
PSQ H32 C3 C4 109.470 3.000
PSQ C3 C4 H41 109.470 3.000
PSQ C3 C4 H42 109.470 3.000
PSQ C3 C4 N1 112.000 3.000
PSQ H41 C4 H42 107.900 3.000
PSQ H41 C4 N1 109.470 3.000
PSQ H42 C4 N1 109.470 3.000
PSQ C4 N1 HN11 118.500 3.000
PSQ C4 N1 P 120.000 3.000
PSQ HN11 N1 P 120.000 3.000
PSQ N1 P O3 109.500 3.000
PSQ N1 P N 109.500 3.000
PSQ N1 P N2 109.500 3.000
PSQ O3 P N 109.500 3.000
PSQ O3 P N2 109.500 3.000
PSQ N P N2 109.500 3.000
PSQ P N HN2 120.000 3.000
PSQ P N HN1 120.000 3.000
PSQ HN2 N HN1 120.000 3.000
PSQ P N2 HN21 120.000 3.000
PSQ P N2 S 120.000 3.000
PSQ HN21 N2 S 120.000 3.000
PSQ N2 S O1 109.500 3.000
PSQ N2 S O2 109.500 3.000
PSQ N2 S O 109.500 3.000
PSQ O1 S O2 109.500 3.000
PSQ O1 S O 109.500 3.000
PSQ O2 S O 109.500 3.000
PSQ S O HO1 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
PSQ var_1 O5 C C1 C2 89.942 20.000 3
PSQ var_2 C C1 N3 HN31 60.092 20.000 1
PSQ var_3 C C1 C2 C3 179.990 20.000 3
PSQ var_4 C1 C2 C3 C4 -179.985 20.000 3
PSQ var_5 C2 C3 C4 N1 179.973 20.000 3
PSQ var_6 C3 C4 N1 P 120.013 20.000 3
PSQ var_7 C4 N1 P N2 179.988 20.000 1
PSQ var_8 N1 P N HN1 -60.039 20.000 1
PSQ var_9 N1 P N2 S -179.976 20.000 1
PSQ var_10 P N2 S O 59.976 20.000 1
PSQ var_11 N2 S O HO1 179.922 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
PSQ chir_01 S O O1 O2 positiv
PSQ chir_02 C1 C C2 N3 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
PSQ plan-1 N 0.020
PSQ plan-1 P 0.020
PSQ plan-1 HN1 0.020
PSQ plan-1 HN2 0.020
PSQ plan-2 N1 0.020
PSQ plan-2 P 0.020
PSQ plan-2 C4 0.020
PSQ plan-2 HN11 0.020
PSQ plan-3 C 0.020
PSQ plan-3 O4 0.020
PSQ plan-3 O5 0.020
PSQ plan-3 C1 0.020
PSQ plan-4 N2 0.020
PSQ plan-4 S 0.020
PSQ plan-4 P 0.020
PSQ plan-4 HN21 0.020
PSQ plan-5 N3 0.020
PSQ plan-5 C1 0.020
PSQ plan-5 HN31 0.020
PSQ plan-5 HN32 0.020
# ------------------------------------------------------
|
