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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
ASC ASC 'ASCORBIC ACID ' non-polymer 20 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASC
#
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
ASC O1 O O -0.500 0.000 0.000 0.000
ASC C1 C C 0.000 -1.229 0.231 0.009
ASC O4 O O2 -0.500 -1.866 0.690 0.983
ASC C4 C CH1 0.000 -3.287 0.849 0.678
ASC H4 H H 0.000 -3.583 1.905 0.751
ASC C5 C CH1 0.000 -4.163 -0.021 1.581
ASC H5 H H 0.000 -5.210 0.051 1.255
ASC O5 O OH1 0.000 -3.730 -1.380 1.498
ASC HO5 H H 0.000 -2.809 -1.442 1.784
ASC C6 C CH2 0.000 -4.046 0.463 3.027
ASC H61 H H 0.000 -4.376 1.502 3.089
ASC H62 H H 0.000 -3.005 0.393 3.349
ASC O6 O OH1 0.000 -4.864 -0.349 3.870
ASC HO6 H H 0.000 -4.788 -0.042 4.784
ASC C3 C C 0.000 -3.378 0.368 -0.752
ASC O3 O OH1 0.000 -4.490 0.309 -1.516
ASC HO3 H H 0.000 -4.267 -0.037 -2.392
ASC C2 C C 0.000 -2.130 0.009 -1.114
ASC O2 O OH1 0.000 -1.771 -0.483 -2.333
ASC HO2 H H 0.000 -0.819 -0.666 -2.348
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
ASC O1 n/a C1 START
ASC C1 O1 O4 .
ASC O4 C1 C4 .
ASC C4 O4 C3 .
ASC H4 C4 . .
ASC C5 C4 C6 .
ASC H5 C5 . .
ASC O5 C5 HO5 .
ASC HO5 O5 . .
ASC C6 C5 O6 .
ASC H61 C6 . .
ASC H62 C6 . .
ASC O6 C6 HO6 .
ASC HO6 O6 . .
ASC C3 C4 C2 .
ASC O3 C3 HO3 .
ASC HO3 O3 . .
ASC C2 C3 O2 .
ASC O2 C2 HO2 .
ASC HO2 O2 . END
ASC C1 C2 . 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
ASC C1 C2 single 1.460 0.020
ASC C1 O1 deloc 1.220 0.020
ASC O4 C1 deloc 1.454 0.020
ASC C2 C3 double 1.330 0.020
ASC O2 C2 single 1.330 0.020
ASC C3 C4 single 1.500 0.020
ASC O3 C3 single 1.330 0.020
ASC C5 C4 single 1.524 0.020
ASC C4 O4 single 1.426 0.020
ASC H4 C4 single 1.099 0.020
ASC C6 C5 single 1.524 0.020
ASC O5 C5 single 1.432 0.020
ASC H5 C5 single 1.099 0.020
ASC O6 C6 single 1.432 0.020
ASC H61 C6 single 1.092 0.020
ASC H62 C6 single 1.092 0.020
ASC HO2 O2 single 0.967 0.020
ASC HO3 O3 single 0.967 0.020
ASC HO5 O5 single 0.967 0.020
ASC HO6 O6 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
ASC O1 C1 O4 119.000 3.000
ASC O1 C1 C2 120.500 3.000
ASC O4 C1 C2 120.000 3.000
ASC C1 O4 C4 111.800 3.000
ASC O4 C4 H4 109.470 3.000
ASC O4 C4 C5 109.470 3.000
ASC O4 C4 C3 109.470 3.000
ASC H4 C4 C5 108.340 3.000
ASC H4 C4 C3 108.810 3.000
ASC C5 C4 C3 109.470 3.000
ASC C4 C5 H5 108.340 3.000
ASC C4 C5 O5 109.470 3.000
ASC C4 C5 C6 111.000 3.000
ASC H5 C5 O5 109.470 3.000
ASC H5 C5 C6 108.340 3.000
ASC O5 C5 C6 109.470 3.000
ASC C5 O5 HO5 109.470 3.000
ASC C5 C6 H61 109.470 3.000
ASC C5 C6 H62 109.470 3.000
ASC C5 C6 O6 109.470 3.000
ASC H61 C6 H62 107.900 3.000
ASC H61 C6 O6 109.470 3.000
ASC H62 C6 O6 109.470 3.000
ASC C6 O6 HO6 109.470 3.000
ASC C4 C3 O3 120.000 3.000
ASC C4 C3 C2 120.000 3.000
ASC O3 C3 C2 120.000 3.000
ASC C3 O3 HO3 109.470 3.000
ASC C3 C2 O2 120.000 3.000
ASC C3 C2 C1 120.000 3.000
ASC O2 C2 C1 120.000 3.000
ASC C2 O2 HO2 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
ASC var_1 O1 C1 C2 C3 180.000 20.000 1
ASC var_2 O1 C1 O4 C4 180.000 20.000 1
ASC var_3 C1 O4 C4 C3 0.000 20.000 1
ASC var_4 O4 C4 C5 C6 65.559 20.000 3
ASC var_5 C4 C5 O5 HO5 59.970 20.000 1
ASC var_6 C4 C5 C6 O6 -179.977 20.000 3
ASC var_7 C5 C6 O6 HO6 179.987 20.000 1
ASC var_8 O4 C4 C3 C2 0.000 20.000 3
ASC var_9 C4 C3 O3 HO3 179.938 20.000 1
ASC var_10 C4 C3 C2 O2 180.000 20.000 1
ASC var_11 C3 C2 O2 HO2 -179.981 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
ASC chir_01 C4 C3 C5 O4 negativ
ASC chir_02 C5 C4 C6 O5 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
ASC plan-1 C1 0.020
ASC plan-1 C2 0.020
ASC plan-1 O1 0.020
ASC plan-1 O4 0.020
ASC plan-2 C2 0.020
ASC plan-2 C1 0.020
ASC plan-2 C3 0.020
ASC plan-2 O2 0.020
ASC plan-3 C3 0.020
ASC plan-3 C2 0.020
ASC plan-3 C4 0.020
ASC plan-3 O3 0.020
# ------------------------------------------------------
|
