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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
2KT 2KT '2-KETOBUTYRIC ACID ' non-polymer 12 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2KT
#
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
2KT O2 O OC -0.500 0.000 0.000 0.000
2KT C1 C C 0.000 -1.194 0.000 -0.374
2KT O1 O OC -0.500 -1.467 0.000 -1.595
2KT C2 C C 0.000 -2.289 0.000 0.635
2KT O3 O O 0.000 -3.442 0.000 0.275
2KT C3 C CH2 0.000 -1.961 0.000 2.106
2KT H31 H H 0.000 -1.378 0.891 2.348
2KT H32 H H 0.000 -1.378 -0.891 2.348
2KT C4 C CH3 0.000 -3.257 0.000 2.919
2KT H43 H H 0.000 -3.825 0.865 2.686
2KT H42 H H 0.000 -3.825 -0.865 2.686
2KT H41 H H 0.000 -3.029 0.000 3.954
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
2KT O2 n/a C1 START
2KT C1 O2 C2 .
2KT O1 C1 . .
2KT C2 C1 C3 .
2KT O3 C2 . .
2KT C3 C2 C4 .
2KT H31 C3 . .
2KT H32 C3 . .
2KT C4 C3 H41 .
2KT H43 C4 . .
2KT H42 C4 . .
2KT H41 C4 . 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
2KT C4 C3 single 1.513 0.020
2KT H41 C4 single 1.059 0.020
2KT H42 C4 single 1.059 0.020
2KT H43 C4 single 1.059 0.020
2KT C3 C2 single 1.510 0.020
2KT H31 C3 single 1.092 0.020
2KT H32 C3 single 1.092 0.020
2KT O3 C2 double 1.220 0.020
2KT C2 C1 single 1.460 0.020
2KT O1 C1 deloc 1.250 0.020
2KT C1 O2 deloc 1.250 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
2KT O2 C1 O1 123.000 3.000
2KT O2 C1 C2 120.000 3.000
2KT O1 C1 C2 120.000 3.000
2KT C1 C2 O3 120.500 3.000
2KT C1 C2 C3 120.000 3.000
2KT O3 C2 C3 120.500 3.000
2KT C2 C3 H31 109.470 3.000
2KT C2 C3 H32 109.470 3.000
2KT C2 C3 C4 109.500 3.000
2KT H31 C3 H32 107.900 3.000
2KT H31 C3 C4 109.470 3.000
2KT H32 C3 C4 109.470 3.000
2KT C3 C4 H43 109.470 3.000
2KT C3 C4 H42 109.470 3.000
2KT C3 C4 H41 109.470 3.000
2KT H43 C4 H42 109.470 3.000
2KT H43 C4 H41 109.470 3.000
2KT H42 C4 H41 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
2KT var_1 O2 C1 C2 C3 0.000 20.000 1
2KT var_2 C1 C2 C3 C4 180.000 20.000 3
2KT var_3 C2 C3 C4 H41 180.000 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
2KT plan-1 C2 0.020
2KT plan-1 C3 0.020
2KT plan-1 O3 0.020
2KT plan-1 C1 0.020
2KT plan-2 C1 0.020
2KT plan-2 C2 0.020
2KT plan-2 O1 0.020
2KT plan-2 O2 0.020
# ------------------------------------------------------
|
