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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
PAF PAF 'PANTOATE ' non-polymer 21 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PAF
#
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
PAF O2 O OC -0.500 0.000 0.000 0.000
PAF C1 C C 0.000 -0.731 -1.000 -0.171
PAF O1 O OC -0.500 -0.345 -1.941 -0.899
PAF C2 C CH1 0.000 -2.078 -1.072 0.500
PAF H21 H H 0.000 -1.955 -0.933 1.583
PAF O3 O OH1 0.000 -2.669 -2.349 0.249
PAF HO31 H H 0.000 -2.777 -2.472 -0.704
PAF C3 C CT 0.000 -2.986 0.027 -0.056
PAF C4 C CH3 0.000 -3.156 -0.167 -1.564
PAF H43 H H 0.000 -3.594 -1.113 -1.753
PAF H42 H H 0.000 -3.783 0.594 -1.951
PAF H41 H H 0.000 -2.209 -0.117 -2.037
PAF C5 C CH3 0.000 -2.354 1.394 0.214
PAF H53 H H 0.000 -2.235 1.530 1.258
PAF H52 H H 0.000 -1.406 1.445 -0.258
PAF H51 H H 0.000 -2.980 2.156 -0.171
PAF C6 C CH2 0.000 -4.354 -0.046 0.626
PAF H61 H H 0.000 -4.231 0.091 1.702
PAF H62 H H 0.000 -4.804 -1.022 0.433
PAF O4 O OH1 0.000 -5.200 0.981 0.106
PAF HO41 H H 0.000 -6.064 0.935 0.537
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
PAF O2 n/a C1 START
PAF C1 O2 C2 .
PAF O1 C1 . .
PAF C2 C1 C3 .
PAF H21 C2 . .
PAF O3 C2 HO31 .
PAF HO31 O3 . .
PAF C3 C2 C6 .
PAF C4 C3 H41 .
PAF H43 C4 . .
PAF H42 C4 . .
PAF H41 C4 . .
PAF C5 C3 H51 .
PAF H53 C5 . .
PAF H52 C5 . .
PAF H51 C5 . .
PAF C6 C3 O4 .
PAF H61 C6 . .
PAF H62 C6 . .
PAF O4 C6 HO41 .
PAF HO41 O4 . 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
PAF O1 C1 deloc 1.250 0.020
PAF C1 O2 deloc 1.250 0.020
PAF C2 C1 single 1.500 0.020
PAF O3 C2 single 1.432 0.020
PAF C3 C2 single 1.524 0.020
PAF H21 C2 single 1.099 0.020
PAF HO31 O3 single 0.967 0.020
PAF C4 C3 single 1.524 0.020
PAF C5 C3 single 1.524 0.020
PAF C6 C3 single 1.524 0.020
PAF H41 C4 single 1.059 0.020
PAF H42 C4 single 1.059 0.020
PAF H43 C4 single 1.059 0.020
PAF H51 C5 single 1.059 0.020
PAF H52 C5 single 1.059 0.020
PAF H53 C5 single 1.059 0.020
PAF O4 C6 single 1.432 0.020
PAF H61 C6 single 1.092 0.020
PAF H62 C6 single 1.092 0.020
PAF HO41 O4 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
PAF O2 C1 O1 123.000 3.000
PAF O2 C1 C2 118.500 3.000
PAF O1 C1 C2 118.500 3.000
PAF C1 C2 H21 108.810 3.000
PAF C1 C2 O3 109.470 3.000
PAF C1 C2 C3 109.470 3.000
PAF H21 C2 O3 109.470 3.000
PAF H21 C2 C3 108.340 3.000
PAF O3 C2 C3 109.470 3.000
PAF C2 O3 HO31 109.470 3.000
PAF C2 C3 C4 111.000 3.000
PAF C2 C3 C5 111.000 3.000
PAF C2 C3 C6 111.000 3.000
PAF C4 C3 C5 111.000 3.000
PAF C4 C3 C6 111.000 3.000
PAF C5 C3 C6 111.000 3.000
PAF C3 C4 H43 109.470 3.000
PAF C3 C4 H42 109.470 3.000
PAF C3 C4 H41 109.470 3.000
PAF H43 C4 H42 109.470 3.000
PAF H43 C4 H41 109.470 3.000
PAF H42 C4 H41 109.470 3.000
PAF C3 C5 H53 109.470 3.000
PAF C3 C5 H52 109.470 3.000
PAF C3 C5 H51 109.470 3.000
PAF H53 C5 H52 109.470 3.000
PAF H53 C5 H51 109.470 3.000
PAF H52 C5 H51 109.470 3.000
PAF C3 C6 H61 109.470 3.000
PAF C3 C6 H62 109.470 3.000
PAF C3 C6 O4 109.470 3.000
PAF H61 C6 H62 107.900 3.000
PAF H61 C6 O4 109.470 3.000
PAF H62 C6 O4 109.470 3.000
PAF C6 O4 HO41 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
PAF var_1 O2 C1 C2 C3 64.997 20.000 3
PAF var_2 C1 C2 O3 HO31 -60.053 20.000 1
PAF var_3 C1 C2 C3 C6 179.984 20.000 1
PAF var_4 C2 C3 C4 H41 -59.907 20.000 1
PAF var_5 C2 C3 C5 H51 179.964 20.000 1
PAF var_6 C2 C3 C6 O4 179.977 20.000 1
PAF var_7 C3 C6 O4 HO41 -179.990 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
PAF chir_01 C2 C1 O3 C3 positiv
PAF chir_02 C3 C2 C4 C5 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
PAF plan-1 C1 0.020
PAF plan-1 O1 0.000
PAF plan-1 O2 0.000
PAF plan-1 C2 0.000
# ------------------------------------------------------
|
