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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
KIV KIV '3-METHYL-2-OXOBUTANOIC ACID ' non-polymer 15 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KIV
#
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
KIV O3 O O 0.000 0.000 0.000 0.000
KIV C2 C C 0.000 -1.148 -0.345 -0.154
KIV C1 C C 0.000 -1.971 -0.737 1.023
KIV O2 O OC -0.500 -3.159 -1.094 0.863
KIV O1 O OC -0.500 -1.477 -0.707 2.172
KIV C3 C CH1 0.000 -1.743 -0.381 -1.538
KIV HC31 H H 0.000 -2.823 -0.182 -1.476
KIV C5 C CH3 0.000 -1.513 -1.760 -2.158
KIV HC53 H H 0.000 -1.975 -2.500 -1.557
KIV HC52 H H 0.000 -1.932 -1.785 -3.131
KIV HC51 H H 0.000 -0.473 -1.952 -2.217
KIV C4 C CH3 0.000 -1.078 0.686 -2.408
KIV HC43 H H 0.000 -1.237 1.642 -1.980
KIV HC42 H H 0.000 -0.037 0.496 -2.467
KIV HC41 H H 0.000 -1.497 0.662 -3.380
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
KIV O3 n/a C2 START
KIV C2 O3 C3 .
KIV C1 C2 O1 .
KIV O2 C1 . .
KIV O1 C1 . .
KIV C3 C2 C4 .
KIV HC31 C3 . .
KIV C5 C3 HC51 .
KIV HC53 C5 . .
KIV HC52 C5 . .
KIV HC51 C5 . .
KIV C4 C3 HC41 .
KIV HC43 C4 . .
KIV HC42 C4 . .
KIV HC41 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
KIV O1 C1 deloc 1.250 0.020
KIV O2 C1 deloc 1.250 0.020
KIV C1 C2 single 1.460 0.020
KIV C3 C2 single 1.500 0.020
KIV C2 O3 double 1.220 0.020
KIV C4 C3 single 1.524 0.020
KIV C5 C3 single 1.524 0.020
KIV HC31 C3 single 1.099 0.020
KIV HC41 C4 single 1.059 0.020
KIV HC42 C4 single 1.059 0.020
KIV HC43 C4 single 1.059 0.020
KIV HC51 C5 single 1.059 0.020
KIV HC52 C5 single 1.059 0.020
KIV HC53 C5 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
KIV O3 C2 C1 120.500 3.000
KIV O3 C2 C3 120.500 3.000
KIV C1 C2 C3 120.000 3.000
KIV C2 C1 O2 120.000 3.000
KIV C2 C1 O1 120.000 3.000
KIV O2 C1 O1 123.000 3.000
KIV C2 C3 HC31 108.810 3.000
KIV C2 C3 C5 109.470 3.000
KIV C2 C3 C4 109.470 3.000
KIV HC31 C3 C5 108.340 3.000
KIV HC31 C3 C4 108.340 3.000
KIV C5 C3 C4 111.000 3.000
KIV C3 C5 HC53 109.470 3.000
KIV C3 C5 HC52 109.470 3.000
KIV C3 C5 HC51 109.470 3.000
KIV HC53 C5 HC52 109.470 3.000
KIV HC53 C5 HC51 109.470 3.000
KIV HC52 C5 HC51 109.470 3.000
KIV C3 C4 HC43 109.470 3.000
KIV C3 C4 HC42 109.470 3.000
KIV C3 C4 HC41 109.470 3.000
KIV HC43 C4 HC42 109.470 3.000
KIV HC43 C4 HC41 109.470 3.000
KIV HC42 C4 HC41 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
KIV var_1 O3 C2 C1 O1 0.111 20.000 1
KIV var_2 O3 C2 C3 C4 -30.056 20.000 3
KIV var_3 C2 C3 C5 HC51 -59.964 20.000 3
KIV var_4 C2 C3 C4 HC41 -179.985 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
KIV chir_01 C3 C2 C4 C5 negativ
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
KIV plan-1 C1 0.020
KIV plan-1 O1 0.020
KIV plan-1 O2 0.020
KIV plan-1 C2 0.020
KIV plan-2 C2 0.020
KIV plan-2 C1 0.020
KIV plan-2 C3 0.020
KIV plan-2 O3 0.020
# ------------------------------------------------------
|
