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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
KPA KPA '2-OXO-5-PHOSPHONOPENTANOIC ACID ' non-polymer 20 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KPA
#
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
KPA O1 O O 0.000 0.000 0.000 0.000
KPA P P P 0.000 -0.947 0.579 0.979
KPA O2 O OH1 0.000 -0.337 1.945 1.574
KPA HO2 H H 0.000 0.507 1.932 2.045
KPA O3 O OH1 0.000 -1.187 -0.469 2.178
KPA HO3 H H 0.000 -1.783 -0.244 2.905
KPA CP C CH2 0.000 -2.534 0.931 0.154
KPA HP1 H H 0.000 -2.388 1.709 -0.598
KPA HP2 H H 0.000 -3.260 1.275 0.895
KPA CG C CH2 0.000 -3.053 -0.341 -0.518
KPA HG1 H H 0.000 -3.199 -1.118 0.236
KPA HG2 H H 0.000 -2.326 -0.685 -1.257
KPA CB C CH2 0.000 -4.385 -0.045 -1.211
KPA HB1 H H 0.000 -4.238 0.732 -1.964
KPA HB2 H H 0.000 -5.111 0.299 -0.471
KPA CA C C 0.000 -4.896 -1.299 -1.873
KPA OA O O 0.000 -4.261 -2.324 -1.798
KPA C C C 0.000 -6.187 -1.275 -2.619
KPA O O OC -0.500 -6.611 -2.315 -3.169
KPA OXT O OC -0.500 -6.845 -0.213 -2.697
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
KPA O1 n/a P START
KPA P O1 CP .
KPA O2 P HO2 .
KPA HO2 O2 . .
KPA O3 P HO3 .
KPA HO3 O3 . .
KPA CP P CG .
KPA HP1 CP . .
KPA HP2 CP . .
KPA CG CP CB .
KPA HG1 CG . .
KPA HG2 CG . .
KPA CB CG CA .
KPA HB1 CB . .
KPA HB2 CB . .
KPA CA CB C .
KPA OA CA . .
KPA C CA OXT .
KPA O C . .
KPA OXT C . 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
KPA OA CA double 1.220 0.020
KPA C CA single 1.460 0.020
KPA CA CB single 1.510 0.020
KPA O C deloc 1.250 0.020
KPA OXT C deloc 1.250 0.020
KPA CB CG single 1.524 0.020
KPA HB1 CB single 1.092 0.020
KPA HB2 CB single 1.092 0.020
KPA CG CP single 1.524 0.020
KPA HG1 CG single 1.092 0.020
KPA HG2 CG single 1.092 0.020
KPA CP P single 1.812 0.020
KPA HP1 CP single 1.092 0.020
KPA HP2 CP single 1.092 0.020
KPA P O1 double 1.480 0.020
KPA O2 P single 1.610 0.020
KPA O3 P single 1.610 0.020
KPA HO2 O2 single 0.967 0.020
KPA HO3 O3 single 0.967 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
KPA O1 P O2 109.500 3.000
KPA O1 P O3 109.500 3.000
KPA O1 P CP 109.500 3.000
KPA O2 P O3 109.500 3.000
KPA O2 P CP 109.500 3.000
KPA O3 P CP 109.500 3.000
KPA P O2 HO2 120.000 3.000
KPA P O3 HO3 120.000 3.000
KPA P CP HP1 109.500 3.000
KPA P CP HP2 109.500 3.000
KPA P CP CG 109.500 3.000
KPA HP1 CP HP2 107.900 3.000
KPA HP1 CP CG 109.470 3.000
KPA HP2 CP CG 109.470 3.000
KPA CP CG HG1 109.470 3.000
KPA CP CG HG2 109.470 3.000
KPA CP CG CB 111.000 3.000
KPA HG1 CG HG2 107.900 3.000
KPA HG1 CG CB 109.470 3.000
KPA HG2 CG CB 109.470 3.000
KPA CG CB HB1 109.470 3.000
KPA CG CB HB2 109.470 3.000
KPA CG CB CA 109.470 3.000
KPA HB1 CB HB2 107.900 3.000
KPA HB1 CB CA 109.470 3.000
KPA HB2 CB CA 109.470 3.000
KPA CB CA OA 120.500 3.000
KPA CB CA C 120.000 3.000
KPA OA CA C 120.500 3.000
KPA CA C O 120.000 3.000
KPA CA C OXT 120.000 3.000
KPA O C OXT 123.000 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
KPA var_1 O1 P O2 HO2 -59.963 20.000 1
KPA var_2 O1 P O3 HO3 -179.982 20.000 1
KPA var_3 O1 P CP CG 54.966 20.000 1
KPA var_4 P CP CG CB -179.961 20.000 3
KPA var_5 CP CG CB CA -179.980 20.000 3
KPA var_6 CG CB CA C 179.948 20.000 3
KPA var_7 CB CA C OXT 0.061 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
KPA plan-1 CA 0.020
KPA plan-1 OA 0.020
KPA plan-1 C 0.020
KPA plan-1 CB 0.020
KPA plan-2 C 0.020
KPA plan-2 CA 0.020
KPA plan-2 O 0.020
KPA plan-2 OXT 0.020
# ------------------------------------------------------
|
