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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
DFP DFP 'DIISOPROPYL PHOSPHONATE ' non-polymer 25 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFP
#
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
DFP O3P O O 0.000 0.000 0.000 0.000
DFP P P P 0.000 -0.619 0.052 1.373
DFP HP1 H H 0.000 -0.542 -1.184 1.991
DFP O2P O O2 0.000 0.075 1.200 2.293
DFP "C1'" C CH1 0.000 -0.572 1.579 3.495
DFP "H1'" H H 0.000 -1.580 1.944 3.255
DFP "C3'" C CH3 0.000 0.213 2.704 4.153
DFP "H3'3" H H 0.000 1.187 2.362 4.392
DFP "H3'2" H H 0.000 0.281 3.524 3.487
DFP "H3'1" H H 0.000 -0.282 3.008 5.039
DFP "C2'" C CH3 0.000 -0.692 0.364 4.403
DFP "H2'3" H H 0.000 -1.234 -0.396 3.905
DFP "H2'2" H H 0.000 0.276 0.008 4.645
DFP "H2'1" H H 0.000 -1.200 0.637 5.291
DFP O1P O O2 0.000 -2.160 0.573 1.320
DFP C1 C CH1 0.000 -3.136 -0.326 0.824
DFP H1 H H 0.000 -2.864 -0.614 -0.201
DFP C3 C CH3 0.000 -4.488 0.370 0.796
DFP H33 H H 0.000 -4.762 0.648 1.780
DFP H32 H H 0.000 -4.426 1.235 0.188
DFP H31 H H 0.000 -5.216 -0.289 0.399
DFP C2 C CH3 0.000 -3.158 -1.573 1.694
DFP H23 H H 0.000 -2.197 -2.018 1.694
DFP H22 H H 0.000 -3.424 -1.307 2.684
DFP H21 H H 0.000 -3.866 -2.259 1.309
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
DFP O3P n/a P START
DFP P O3P O1P .
DFP HP1 P . .
DFP O2P P "C1'" .
DFP "C1'" O2P "C2'" .
DFP "H1'" "C1'" . .
DFP "C3'" "C1'" "H3'1" .
DFP "H3'3" "C3'" . .
DFP "H3'2" "C3'" . .
DFP "H3'1" "C3'" . .
DFP "C2'" "C1'" "H2'1" .
DFP "H2'3" "C2'" . .
DFP "H2'2" "C2'" . .
DFP "H2'1" "C2'" . .
DFP O1P P C1 .
DFP C1 O1P C2 .
DFP H1 C1 . .
DFP C3 C1 H31 .
DFP H33 C3 . .
DFP H32 C3 . .
DFP H31 C3 . .
DFP C2 C1 H21 .
DFP H23 C2 . .
DFP H22 C2 . .
DFP H21 C2 . 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
DFP C2 C1 single 1.524 0.020
DFP C3 C1 single 1.524 0.020
DFP C1 O1P single 1.426 0.020
DFP H1 C1 single 1.099 0.020
DFP H21 C2 single 1.059 0.020
DFP H22 C2 single 1.059 0.020
DFP H23 C2 single 1.059 0.020
DFP H31 C3 single 1.059 0.020
DFP H32 C3 single 1.059 0.020
DFP H33 C3 single 1.059 0.020
DFP "C2'" "C1'" single 1.524 0.020
DFP "C3'" "C1'" single 1.524 0.020
DFP "C1'" O2P single 1.426 0.020
DFP "H1'" "C1'" single 1.099 0.020
DFP "H2'1" "C2'" single 1.059 0.020
DFP "H2'2" "C2'" single 1.059 0.020
DFP "H2'3" "C2'" single 1.059 0.020
DFP "H3'1" "C3'" single 1.059 0.020
DFP "H3'2" "C3'" single 1.059 0.020
DFP "H3'3" "C3'" single 1.059 0.020
DFP O1P P single 1.610 0.020
DFP O2P P single 1.610 0.020
DFP P O3P double 1.480 0.020
DFP HP1 P single 1.383 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
DFP O3P P HP1 109.500 3.000
DFP O3P P O2P 109.500 3.000
DFP O3P P O1P 109.500 3.000
DFP HP1 P O2P 109.500 3.000
DFP HP1 P O1P 109.500 3.000
DFP O2P P O1P 102.600 3.000
DFP P O2P "C1'" 120.500 3.000
DFP O2P "C1'" "H1'" 109.470 3.000
DFP O2P "C1'" "C3'" 109.470 3.000
DFP O2P "C1'" "C2'" 109.470 3.000
DFP "H1'" "C1'" "C3'" 108.340 3.000
DFP "H1'" "C1'" "C2'" 108.340 3.000
DFP "C3'" "C1'" "C2'" 111.000 3.000
DFP "C1'" "C3'" "H3'3" 109.470 3.000
DFP "C1'" "C3'" "H3'2" 109.470 3.000
DFP "C1'" "C3'" "H3'1" 109.470 3.000
DFP "H3'3" "C3'" "H3'2" 109.470 3.000
DFP "H3'3" "C3'" "H3'1" 109.470 3.000
DFP "H3'2" "C3'" "H3'1" 109.470 3.000
DFP "C1'" "C2'" "H2'3" 109.470 3.000
DFP "C1'" "C2'" "H2'2" 109.470 3.000
DFP "C1'" "C2'" "H2'1" 109.470 3.000
DFP "H2'3" "C2'" "H2'2" 109.470 3.000
DFP "H2'3" "C2'" "H2'1" 109.470 3.000
DFP "H2'2" "C2'" "H2'1" 109.470 3.000
DFP P O1P C1 120.500 3.000
DFP O1P C1 H1 109.470 3.000
DFP O1P C1 C3 109.470 3.000
DFP O1P C1 C2 109.470 3.000
DFP H1 C1 C3 108.340 3.000
DFP H1 C1 C2 108.340 3.000
DFP C3 C1 C2 111.000 3.000
DFP C1 C3 H33 109.470 3.000
DFP C1 C3 H32 109.470 3.000
DFP C1 C3 H31 109.470 3.000
DFP H33 C3 H32 109.470 3.000
DFP H33 C3 H31 109.470 3.000
DFP H32 C3 H31 109.470 3.000
DFP C1 C2 H23 109.470 3.000
DFP C1 C2 H22 109.470 3.000
DFP C1 C2 H21 109.470 3.000
DFP H23 C2 H22 109.470 3.000
DFP H23 C2 H21 109.470 3.000
DFP H22 C2 H21 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
DFP var_1 O3P P O2P "C1'" 166.445 20.000 1
DFP var_2 P O2P "C1'" "C2'" 60.021 20.000 1
DFP var_3 O2P "C1'" "C3'" "H3'1" 178.458 20.000 3
DFP var_4 O2P "C1'" "C2'" "H2'1" -178.343 20.000 3
DFP var_5 O3P P O1P C1 73.911 20.000 1
DFP var_6 P O1P C1 C2 59.960 20.000 1
DFP var_7 O1P C1 C3 H31 178.401 20.000 3
DFP var_8 O1P C1 C2 H21 -178.315 20.000 3
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
DFP chir_01 C1 C2 C3 O1P negativ
DFP chir_02 "C1'" "C2'" "C3'" O2P negativ
# ------------------------------------------------------
|
