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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
KDF KDF '3-deoxy-alpha-D-erythro-hex-2-ulofur' non-polymer 21 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KDF
#
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
KDF O6B O OC -0.500 0.000 0.000 0.000
KDF C6 C C 0.000 -1.158 -0.019 0.472
KDF O6A O OC -0.500 -1.329 -0.001 1.711
KDF C5 C CT 0.000 -2.348 -0.060 -0.452
KDF O2 O O2 0.000 -3.130 1.136 -0.297
KDF O5 O OH1 0.000 -1.910 -0.181 -1.807
KDF H5 H H 0.000 -1.352 0.575 -2.033
KDF C4 C CH2 0.000 -3.255 -1.251 -0.085
KDF H4C1 H H 0.000 -2.890 -1.788 0.793
KDF H4C2 H H 0.000 -3.368 -1.950 -0.916
KDF C3 C CH1 0.000 -4.623 -0.602 0.235
KDF H3 H H 0.000 -4.746 -0.463 1.318
KDF O3 O OH1 0.000 -5.695 -1.378 -0.304
KDF HA H H 0.000 -5.745 -2.224 0.162
KDF C2 C CH1 0.000 -4.512 0.764 -0.488
KDF H2 H H 0.000 -4.739 0.655 -1.558
KDF C1 C CH2 0.000 -5.442 1.793 0.157
KDF H1C1 H H 0.000 -5.161 1.931 1.203
KDF H1C2 H H 0.000 -6.472 1.436 0.101
KDF O1B O OH1 0.000 -5.329 3.038 -0.536
KDF H1B H H 0.000 -5.917 3.687 -0.127
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
KDF O6B n/a C6 START
KDF C6 O6B C5 .
KDF O6A C6 . .
KDF C5 C6 C4 .
KDF O2 C5 . .
KDF O5 C5 H5 .
KDF H5 O5 . .
KDF C4 C5 C3 .
KDF H4C1 C4 . .
KDF H4C2 C4 . .
KDF C3 C4 C2 .
KDF H3 C3 . .
KDF O3 C3 HA .
KDF HA O3 . .
KDF C2 C3 C1 .
KDF H2 C2 . .
KDF C1 C2 O1B .
KDF H1C1 C1 . .
KDF H1C2 C1 . .
KDF O1B C1 H1B .
KDF H1B O1B . END
KDF C2 O2 . ADD
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
KDF O1B C1 single 1.432 0.020
KDF C1 C2 single 1.524 0.020
KDF C2 O2 single 1.426 0.020
KDF C2 C3 single 1.524 0.020
KDF O2 C5 single 1.426 0.020
KDF O3 C3 single 1.432 0.020
KDF C3 C4 single 1.524 0.020
KDF C4 C5 single 1.524 0.020
KDF O5 C5 single 1.432 0.020
KDF C6 O6B deloc 1.250 0.020
KDF O6A C6 deloc 1.250 0.020
KDF C5 C6 single 1.507 0.020
KDF H1B O1B single 0.967 0.020
KDF H1C1 C1 single 1.092 0.020
KDF H1C2 C1 single 1.092 0.020
KDF H2 C2 single 1.099 0.020
KDF H3 C3 single 1.099 0.020
KDF HA O3 single 0.967 0.020
KDF H4C1 C4 single 1.092 0.020
KDF H4C2 C4 single 1.092 0.020
KDF H5 O5 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
KDF O6B C6 O6A 123.000 3.000
KDF O6B C6 C5 118.500 3.000
KDF O6A C6 C5 118.500 3.000
KDF C6 C5 O2 109.470 3.000
KDF C6 C5 O5 109.470 3.000
KDF C6 C5 C4 109.470 3.000
KDF O2 C5 O5 109.470 3.000
KDF O2 C5 C4 109.470 3.000
KDF O5 C5 C4 109.470 3.000
KDF C5 O2 C2 111.800 3.000
KDF C5 O5 H5 109.470 3.000
KDF C5 C4 H4C1 109.470 3.000
KDF C5 C4 H4C2 109.470 3.000
KDF C5 C4 C3 111.000 3.000
KDF H4C1 C4 H4C2 107.900 3.000
KDF H4C1 C4 C3 109.470 3.000
KDF H4C2 C4 C3 109.470 3.000
KDF C4 C3 H3 108.340 3.000
KDF C4 C3 O3 109.470 3.000
KDF C4 C3 C2 111.000 3.000
KDF H3 C3 O3 109.470 3.000
KDF H3 C3 C2 108.340 3.000
KDF O3 C3 C2 109.470 3.000
KDF C3 O3 HA 109.470 3.000
KDF C3 C2 H2 108.340 3.000
KDF C3 C2 C1 111.000 3.000
KDF C3 C2 O2 109.470 3.000
KDF H2 C2 C1 108.340 3.000
KDF H2 C2 O2 109.470 3.000
KDF C1 C2 O2 109.470 3.000
KDF C2 C1 H1C1 109.470 3.000
KDF C2 C1 H1C2 109.470 3.000
KDF C2 C1 O1B 109.470 3.000
KDF H1C1 C1 H1C2 107.900 3.000
KDF H1C1 C1 O1B 109.470 3.000
KDF H1C2 C1 O1B 109.470 3.000
KDF C1 O1B H1B 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
KDF var_1 O6B C6 C5 C4 125.805 20.000 1
KDF var_2 C6 C5 O2 C2 -150.000 20.000 1
KDF var_3 C6 C5 O5 H5 -59.630 20.000 1
KDF var_4 C6 C5 C4 C3 120.000 20.000 1
KDF var_5 C5 C4 C3 C2 30.000 20.000 3
KDF var_6 C4 C3 O3 HA 67.286 20.000 1
KDF var_7 C4 C3 C2 C1 -150.000 20.000 3
KDF var_8 C3 C2 O2 C5 30.000 20.000 1
KDF var_9 C3 C2 C1 O1B -179.477 20.000 3
KDF var_10 C2 C1 O1B H1B 179.996 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
KDF chir_01 C2 C1 O2 C3 negativ
KDF chir_02 C3 C2 O3 C4 negativ
KDF chir_03 C5 O2 C4 O5 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
KDF plan-1 C6 0.020
KDF plan-1 O6A 0.000
KDF plan-1 C5 0.000
KDF plan-1 O6B 0.000
# ------------------------------------------------------
|
