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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
DPJ DPJ 'O,O-DIETHYL HYDROGEN THIOPHOSPHATE ' non-polymer 20 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPJ
#
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
DPJ S1 S S1 0.000 0.000 0.000 0.000
DPJ P2 P P 0.000 -1.609 0.491 0.803
DPJ O4 O OH1 0.000 -1.835 -0.387 2.134
DPJ HO4 H H 0.000 -2.627 -0.255 2.671
DPJ O5 O O2 0.000 -1.559 2.053 1.193
DPJ C6 C CH2 0.000 -0.433 2.661 1.826
DPJ H61 H H 0.000 0.447 2.550 1.188
DPJ H62 H H 0.000 -0.249 2.174 2.786
DPJ C8 C CH3 0.000 -0.716 4.147 2.052
DPJ H83 H H 0.000 -1.569 4.258 2.673
DPJ H82 H H 0.000 0.119 4.603 2.521
DPJ H81 H H 0.000 -0.896 4.622 1.121
DPJ O3 O O2 0.000 -2.822 0.232 -0.224
DPJ C7 C CH2 0.000 -2.947 -0.964 -0.993
DPJ H71 H H 0.000 -3.021 -1.823 -0.322
DPJ H72 H H 0.000 -2.070 -1.078 -1.633
DPJ C9 C CH3 0.000 -4.205 -0.884 -1.860
DPJ H93 H H 0.000 -4.137 -0.050 -2.512
DPJ H92 H H 0.000 -4.301 -1.770 -2.435
DPJ H91 H H 0.000 -5.059 -0.775 -1.241
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
DPJ S1 n/a P2 START
DPJ P2 S1 O3 .
DPJ O4 P2 HO4 .
DPJ HO4 O4 . .
DPJ O5 P2 C6 .
DPJ C6 O5 C8 .
DPJ H61 C6 . .
DPJ H62 C6 . .
DPJ C8 C6 H81 .
DPJ H83 C8 . .
DPJ H82 C8 . .
DPJ H81 C8 . .
DPJ O3 P2 C7 .
DPJ C7 O3 C9 .
DPJ H71 C7 . .
DPJ H72 C7 . .
DPJ C9 C7 H91 .
DPJ H93 C9 . .
DPJ H92 C9 . .
DPJ H91 C9 . 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
DPJ O4 P2 single 1.610 0.020
DPJ HO4 O4 single 0.967 0.020
DPJ O3 P2 single 1.610 0.020
DPJ P2 S1 double 1.950 0.020
DPJ O5 P2 single 1.610 0.020
DPJ C7 O3 single 1.426 0.020
DPJ C9 C7 single 1.513 0.020
DPJ H71 C7 single 1.092 0.020
DPJ H72 C7 single 1.092 0.020
DPJ H91 C9 single 1.059 0.020
DPJ H92 C9 single 1.059 0.020
DPJ H93 C9 single 1.059 0.020
DPJ C6 O5 single 1.426 0.020
DPJ C8 C6 single 1.513 0.020
DPJ H61 C6 single 1.092 0.020
DPJ H62 C6 single 1.092 0.020
DPJ H81 C8 single 1.059 0.020
DPJ H82 C8 single 1.059 0.020
DPJ H83 C8 single 1.059 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
DPJ S1 P2 O4 109.500 3.000
DPJ S1 P2 O5 109.500 3.000
DPJ S1 P2 O3 109.500 3.000
DPJ O4 P2 O5 109.500 3.000
DPJ O4 P2 O3 109.500 3.000
DPJ O5 P2 O3 102.600 3.000
DPJ P2 O4 HO4 120.000 3.000
DPJ P2 O5 C6 120.500 3.000
DPJ O5 C6 H61 109.470 3.000
DPJ O5 C6 H62 109.470 3.000
DPJ O5 C6 C8 109.470 3.000
DPJ H61 C6 H62 107.900 3.000
DPJ H61 C6 C8 109.470 3.000
DPJ H62 C6 C8 109.470 3.000
DPJ C6 C8 H83 109.470 3.000
DPJ C6 C8 H82 109.470 3.000
DPJ C6 C8 H81 109.470 3.000
DPJ H83 C8 H82 109.470 3.000
DPJ H83 C8 H81 109.470 3.000
DPJ H82 C8 H81 109.470 3.000
DPJ P2 O3 C7 120.500 3.000
DPJ O3 C7 H71 109.470 3.000
DPJ O3 C7 H72 109.470 3.000
DPJ O3 C7 C9 109.470 3.000
DPJ H71 C7 H72 107.900 3.000
DPJ H71 C7 C9 109.470 3.000
DPJ H72 C7 C9 109.470 3.000
DPJ C7 C9 H93 109.470 3.000
DPJ C7 C9 H92 109.470 3.000
DPJ C7 C9 H91 109.470 3.000
DPJ H93 C9 H92 109.470 3.000
DPJ H93 C9 H91 109.470 3.000
DPJ H92 C9 H91 109.470 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
DPJ var_1 S1 P2 O4 HO4 180.000 20.000 1
DPJ var_2 S1 P2 O5 C6 -45.032 20.000 1
DPJ var_3 P2 O5 C6 C8 179.982 20.000 1
DPJ var_4 O5 C6 C8 H81 -59.918 20.000 3
DPJ var_5 S1 P2 O3 C7 45.032 20.000 1
DPJ var_6 P2 O3 C7 C9 -179.982 20.000 1
DPJ var_7 O3 C7 C9 H91 -60.109 20.000 3
# ------------------------------------------------------
|
