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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
ATH ATH '4-HYDROXY-ACONITATE ION ' non-polymer 16 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ATH
#
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
ATH O6 O OC -0.500 0.000 0.000 0.000
ATH C6 C C 0.000 -0.965 0.788 0.114
ATH O5 O OC -0.500 -0.772 1.960 0.509
ATH C3 C C 0.000 -2.330 0.338 -0.217
ATH C2 C C1 0.000 -3.379 1.144 0.016
ATH H2 H H 0.000 -3.218 2.186 0.233
ATH C1 C C 0.000 -4.752 0.601 -0.026
ATH O2 O OC -0.500 -5.733 1.372 0.063
ATH O1 O OC -0.500 -4.933 -0.631 -0.150
ATH C4 C CH1 0.000 -2.548 -1.028 -0.816
ATH H4 H H 0.000 -3.541 -1.068 -1.284
ATH OH O OH1 0.000 -1.546 -1.280 -1.804
ATH HH H H 0.000 -0.678 -1.315 -1.380
ATH C5 C C 0.000 -2.459 -2.072 0.267
ATH O3 O OC -0.500 -1.537 -2.916 0.248
ATH O4 O OC -0.500 -3.308 -2.094 1.186
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
ATH O6 n/a C6 START
ATH C6 O6 C3 .
ATH O5 C6 . .
ATH C3 C6 C4 .
ATH C2 C3 C1 .
ATH H2 C2 . .
ATH C1 C2 O1 .
ATH O2 C1 . .
ATH O1 C1 . .
ATH C4 C3 C5 .
ATH H4 C4 . .
ATH OH C4 HH .
ATH HH OH . .
ATH C5 C4 O4 .
ATH O3 C5 . .
ATH O4 C5 . 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
ATH C1 C2 single 1.475 0.020
ATH O1 C1 deloc 1.250 0.020
ATH O2 C1 deloc 1.250 0.020
ATH C2 C3 double 1.340 0.020
ATH H2 C2 single 1.077 0.020
ATH C4 C3 single 1.500 0.020
ATH C3 C6 single 1.460 0.020
ATH C5 C4 single 1.500 0.020
ATH OH C4 single 1.432 0.020
ATH H4 C4 single 1.099 0.020
ATH O3 C5 deloc 1.250 0.020
ATH O4 C5 deloc 1.250 0.020
ATH O5 C6 deloc 1.250 0.020
ATH C6 O6 deloc 1.250 0.020
ATH HH OH 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
ATH O6 C6 O5 123.000 3.000
ATH O6 C6 C3 120.000 3.000
ATH O5 C6 C3 120.000 3.000
ATH C6 C3 C2 120.000 3.000
ATH C6 C3 C4 120.000 3.000
ATH C2 C3 C4 120.000 3.000
ATH C3 C2 H2 120.000 3.000
ATH C3 C2 C1 120.000 3.000
ATH H2 C2 C1 120.000 3.000
ATH C2 C1 O2 120.000 3.000
ATH C2 C1 O1 120.000 3.000
ATH O2 C1 O1 123.000 3.000
ATH C3 C4 H4 108.810 3.000
ATH C3 C4 OH 109.470 3.000
ATH C3 C4 C5 111.000 3.000
ATH H4 C4 OH 109.470 3.000
ATH H4 C4 C5 108.810 3.000
ATH OH C4 C5 109.470 3.000
ATH C4 OH HH 109.470 3.000
ATH C4 C5 O3 118.500 3.000
ATH C4 C5 O4 118.500 3.000
ATH O3 C5 O4 123.000 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
ATH var_1 O6 C6 C3 C4 -5.790 20.000 1
ATH CONST_1 C6 C3 C2 C1 -166.354 0.000 0
ATH var_2 C3 C2 C1 O1 6.940 20.000 1
ATH var_3 C6 C3 C4 C5 77.929 20.000 3
ATH var_4 C3 C4 OH HH 64.548 20.000 1
ATH var_5 C3 C4 C5 O4 64.987 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
ATH chir_01 C4 C3 C5 OH 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
ATH plan-1 C1 0.020
ATH plan-1 C2 0.020
ATH plan-1 O1 0.020
ATH plan-1 O2 0.020
ATH plan-1 H2 0.020
ATH plan-2 C2 0.020
ATH plan-2 C1 0.020
ATH plan-2 C3 0.020
ATH plan-2 H2 0.020
ATH plan-2 C4 0.020
ATH plan-2 C6 0.020
ATH plan-3 C5 0.020
ATH plan-3 C4 0.020
ATH plan-3 O3 0.020
ATH plan-3 O4 0.020
ATH plan-4 C6 0.020
ATH plan-4 C3 0.020
ATH plan-4 O5 0.020
ATH plan-4 O6 0.020
# ------------------------------------------------------
|
