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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
PYR PYR 'PYRUVIC ACID ' non-polymer 9 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PYR
#
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
PYR O3 O O 0.000 0.000 0.000 0.000
PYR C2 C C 0.000 -1.178 0.266 -0.003
PYR C3 C CH3 0.000 -2.202 -0.840 0.010
PYR H33 H H 0.000 -2.076 -1.450 -0.847
PYR H32 H H 0.000 -2.076 -1.429 0.882
PYR H31 H H 0.000 -3.176 -0.423 0.005
PYR C1 C C 0.000 -1.620 1.690 -0.021
PYR O1 O OC -0.500 -2.840 1.967 -0.023
PYR O2 O OC -0.500 -0.771 2.609 -0.026
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
PYR O3 n/a C2 START
PYR C2 O3 C1 .
PYR C3 C2 H31 .
PYR H33 C3 . .
PYR H32 C3 . .
PYR H31 C3 . .
PYR C1 C2 O2 .
PYR O1 C1 . .
PYR O2 C1 . 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
PYR O1 C1 deloc 1.250 0.020
PYR O2 C1 deloc 1.250 0.020
PYR C1 C2 single 1.460 0.020
PYR C2 O3 double 1.220 0.020
PYR C3 C2 single 1.500 0.020
PYR H31 C3 single 1.059 0.020
PYR H32 C3 single 1.059 0.020
PYR H33 C3 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
PYR O3 C2 C3 123.000 3.000
PYR O3 C2 C1 120.500 3.000
PYR C3 C2 C1 120.000 3.000
PYR C2 C3 H33 109.470 3.000
PYR C2 C3 H32 109.470 3.000
PYR C2 C3 H31 109.470 3.000
PYR H33 C3 H32 109.470 3.000
PYR H33 C3 H31 109.470 3.000
PYR H32 C3 H31 109.470 3.000
PYR C2 C1 O1 120.000 3.000
PYR C2 C1 O2 120.000 3.000
PYR O1 C1 O2 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
PYR var_1 O3 C2 C3 H31 -179.962 20.000 1
PYR var_2 O3 C2 C1 O2 -0.339 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
PYR plan-1 C1 0.020
PYR plan-1 O1 0.020
PYR plan-1 O2 0.020
PYR plan-1 C2 0.020
PYR plan-2 C2 0.020
PYR plan-2 C1 0.020
PYR plan-2 O3 0.020
PYR plan-2 C3 0.020
# ------------------------------------------------------
|
