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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
KPL KPL 'KETOPANTOATE ' non-polymer 19 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KPL
#
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
KPL O3 O OC -0.500 0.000 0.000 0.000
KPL C6 C C 0.000 -1.249 0.000 0.073
KPL O4 O OC -0.500 -1.810 0.000 1.191
KPL C5 C C 0.000 -2.069 0.000 -1.172
KPL O2 O O 0.000 -1.527 0.000 -2.252
KPL C2 C CT 0.000 -3.572 0.000 -1.085
KPL C3 C CH3 0.000 -4.038 1.249 -0.335
KPL H33 H H 0.000 -5.096 1.250 -0.272
KPL H32 H H 0.000 -3.628 1.250 0.642
KPL H31 H H 0.000 -3.715 2.115 -0.853
KPL C1 C CH3 0.000 -4.038 -1.249 -0.335
KPL H13 H H 0.000 -3.628 -1.250 0.642
KPL H12 H H 0.000 -5.096 -1.250 -0.272
KPL H11 H H 0.000 -3.715 -2.115 -0.853
KPL C4 C CH2 0.000 -4.165 0.000 -2.494
KPL H41 H H 0.000 -3.830 -0.891 -3.029
KPL H42 H H 0.000 -3.830 0.891 -3.029
KPL O1 O OH1 0.000 -5.592 0.000 -2.410
KPL HO1 H H 0.000 -5.967 0.000 -3.302
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
KPL O3 n/a C6 START
KPL C6 O3 C5 .
KPL O4 C6 . .
KPL C5 C6 C2 .
KPL O2 C5 . .
KPL C2 C5 C4 .
KPL C3 C2 H31 .
KPL H33 C3 . .
KPL H32 C3 . .
KPL H31 C3 . .
KPL C1 C2 H11 .
KPL H13 C1 . .
KPL H12 C1 . .
KPL H11 C1 . .
KPL C4 C2 O1 .
KPL H41 C4 . .
KPL H42 C4 . .
KPL O1 C4 HO1 .
KPL HO1 O1 . 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
KPL O2 C5 double 1.220 0.020
KPL C5 C6 single 1.460 0.020
KPL C2 C5 single 1.507 0.020
KPL O4 C6 deloc 1.250 0.020
KPL C6 O3 deloc 1.250 0.020
KPL C3 C2 single 1.524 0.020
KPL C1 C2 single 1.524 0.020
KPL C4 C2 single 1.524 0.020
KPL H31 C3 single 1.059 0.020
KPL H32 C3 single 1.059 0.020
KPL H33 C3 single 1.059 0.020
KPL H11 C1 single 1.059 0.020
KPL H12 C1 single 1.059 0.020
KPL H13 C1 single 1.059 0.020
KPL O1 C4 single 1.432 0.020
KPL H41 C4 single 1.092 0.020
KPL H42 C4 single 1.092 0.020
KPL HO1 O1 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
KPL O3 C6 O4 123.000 3.000
KPL O3 C6 C5 120.000 3.000
KPL O4 C6 C5 120.000 3.000
KPL C6 C5 O2 120.500 3.000
KPL C6 C5 C2 120.000 3.000
KPL O2 C5 C2 120.500 3.000
KPL C5 C2 C3 109.470 3.000
KPL C5 C2 C1 109.470 3.000
KPL C5 C2 C4 109.470 3.000
KPL C3 C2 C1 111.000 3.000
KPL C3 C2 C4 111.000 3.000
KPL C1 C2 C4 111.000 3.000
KPL C2 C3 H33 109.470 3.000
KPL C2 C3 H32 109.470 3.000
KPL C2 C3 H31 109.470 3.000
KPL H33 C3 H32 109.470 3.000
KPL H33 C3 H31 109.470 3.000
KPL H32 C3 H31 109.470 3.000
KPL C2 C1 H13 109.470 3.000
KPL C2 C1 H12 109.470 3.000
KPL C2 C1 H11 109.470 3.000
KPL H13 C1 H12 109.470 3.000
KPL H13 C1 H11 109.470 3.000
KPL H12 C1 H11 109.470 3.000
KPL C2 C4 H41 109.470 3.000
KPL C2 C4 H42 109.470 3.000
KPL C2 C4 O1 109.470 3.000
KPL H41 C4 H42 107.900 3.000
KPL H41 C4 O1 109.470 3.000
KPL H42 C4 O1 109.470 3.000
KPL C4 O1 HO1 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
KPL var_1 O3 C6 C5 C2 180.000 20.000 1
KPL var_2 C6 C5 C2 C4 180.000 20.000 1
KPL var_3 C5 C2 C3 H31 60.008 20.000 1
KPL var_4 C5 C2 C1 H11 -60.008 20.000 1
KPL var_5 C5 C2 C4 O1 180.000 20.000 1
KPL var_6 C2 C4 O1 HO1 180.000 20.000 1
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
KPL chir_01 C2 C5 C3 C1 positiv
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
KPL plan-1 C5 0.020
KPL plan-1 O2 0.020
KPL plan-1 C6 0.020
KPL plan-1 C2 0.020
KPL plan-2 C6 0.020
KPL plan-2 C5 0.020
KPL plan-2 O4 0.020
KPL plan-2 O3 0.020
# ------------------------------------------------------
|
