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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
HKV HKV '4,5-DIOXOPENTANOIC ACID ' non-polymer 14 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HKV
#
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
HKV O2 O O 0.000 0.000 0.000 0.000
HKV C1 C C1 0.000 -1.148 -0.407 -0.023
HKV H1 H H 0.000 -1.465 -1.082 -0.800
HKV C2 C C 0.000 -2.124 0.033 1.033
HKV O5 O O 0.000 -1.730 0.799 1.899
HKV C3 C CH2 0.000 -3.518 -0.533 0.917
HKV H3C1 H H 0.000 -3.447 -1.622 0.941
HKV H3C2 H H 0.000 -3.935 -0.217 -0.042
HKV C4 C CH2 0.000 -4.421 -0.057 2.046
HKV HA H H 0.000 -4.443 1.035 2.041
HKV H41 H H 0.000 -4.010 -0.407 2.995
HKV C5 C C 0.000 -5.820 -0.590 1.875
HKV O4 O OC -0.500 -6.604 -0.168 2.754
HKV O3 O OC -0.500 -6.163 -1.377 0.966
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
HKV O2 n/a C1 START
HKV C1 O2 C2 .
HKV H1 C1 . .
HKV C2 C1 C3 .
HKV O5 C2 . .
HKV C3 C2 C4 .
HKV H3C1 C3 . .
HKV H3C2 C3 . .
HKV C4 C3 C5 .
HKV HA C4 . .
HKV H41 C4 . .
HKV C5 C4 O3 .
HKV O4 C5 . .
HKV O3 C5 . 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
HKV O4 C5 deloc 1.250 0.020
HKV O3 C5 deloc 1.250 0.020
HKV C5 C4 single 1.510 0.020
HKV H41 C4 single 1.092 0.020
HKV C4 C3 single 1.524 0.020
HKV HA C4 single 1.092 0.020
HKV C3 C2 single 1.510 0.020
HKV H3C1 C3 single 1.092 0.020
HKV H3C2 C3 single 1.092 0.020
HKV O5 C2 double 1.220 0.020
HKV C2 C1 single 1.475 0.020
HKV C1 O2 double 1.220 0.020
HKV H1 C1 single 1.077 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
HKV O2 C1 H1 123.000 3.000
HKV O2 C1 C2 120.000 3.000
HKV H1 C1 C2 120.000 3.000
HKV C1 C2 O5 120.500 3.000
HKV C1 C2 C3 120.000 3.000
HKV O5 C2 C3 120.500 3.000
HKV C2 C3 H3C1 109.470 3.000
HKV C2 C3 H3C2 109.470 3.000
HKV C2 C3 C4 109.470 3.000
HKV H3C1 C3 H3C2 107.900 3.000
HKV H3C1 C3 C4 109.470 3.000
HKV H3C2 C3 C4 109.470 3.000
HKV C3 C4 HA 109.470 3.000
HKV C3 C4 H41 109.470 3.000
HKV C3 C4 C5 109.470 3.000
HKV HA C4 H41 107.900 3.000
HKV HA C4 C5 109.470 3.000
HKV H41 C4 C5 109.470 3.000
HKV C4 C5 O4 118.500 3.000
HKV C4 C5 O3 118.500 3.000
HKV O4 C5 O3 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
HKV var_1 O2 C1 C2 C3 -179.766 20.000 1
HKV var_2 C1 C2 C3 C4 178.642 20.000 3
HKV var_3 C2 C3 C4 C5 177.674 20.000 3
HKV var_4 C3 C4 C5 O3 3.695 20.000 3
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
HKV plan-1 C5 0.020
HKV plan-1 O4 0.020
HKV plan-1 O3 0.020
HKV plan-1 C4 0.020
HKV plan-2 C2 0.020
HKV plan-2 C3 0.020
HKV plan-2 O5 0.020
HKV plan-2 C1 0.020
HKV plan-2 H1 0.020
HKV plan-3 C1 0.020
HKV plan-3 C2 0.020
HKV plan-3 O2 0.020
HKV plan-3 H1 0.020
# ------------------------------------------------------
|
