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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
TAU TAU '2-AMINOETHANESULFONIC ACID ' non-polymer 14 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TAU
#
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
TAU O3 O OS 0.000 0.000 0.000 0.000
TAU S S ST 0.000 -1.386 -0.094 -0.301
TAU O1 O OS 0.000 -2.081 0.937 -0.988
TAU O2 O OH1 0.000 -1.438 -1.251 -1.287
TAU H2 H H 0.000 -0.995 -1.151 -2.122
TAU C2 C CH2 0.000 -2.335 -0.713 1.114
TAU H2C1 H H 0.000 -1.861 -1.617 1.501
TAU H2C2 H H 0.000 -3.353 -0.947 0.793
TAU C1 C CH2 0.000 -2.375 0.353 2.209
TAU H1C1 H H 0.000 -2.849 1.257 1.818
TAU H1C2 H H 0.000 -1.357 0.586 2.526
TAU N1 N NH2 0.000 -3.145 -0.148 3.355
TAU H1N2 H H 0.000 -3.551 -1.076 3.332
TAU H1N1 H H 0.000 -3.274 0.432 4.176
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
TAU O3 n/a S START
TAU S O3 C2 .
TAU O1 S . .
TAU O2 S H2 .
TAU H2 O2 . .
TAU C2 S C1 .
TAU H2C1 C2 . .
TAU H2C2 C2 . .
TAU C1 C2 N1 .
TAU H1C1 C1 . .
TAU H1C2 C1 . .
TAU N1 C1 H1N1 .
TAU H1N2 N1 . .
TAU H1N1 N1 . 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
TAU C1 C2 single 1.524 0.020
TAU N1 C1 single 1.450 0.020
TAU H1C1 C1 single 1.092 0.020
TAU H1C2 C1 single 1.092 0.020
TAU C2 S single 1.662 0.020
TAU H2C1 C2 single 1.092 0.020
TAU H2C2 C2 single 1.092 0.020
TAU H1N1 N1 single 1.010 0.020
TAU H1N2 N1 single 1.010 0.020
TAU O1 S double 1.436 0.020
TAU O2 S single 1.635 0.020
TAU S O3 double 1.436 0.020
TAU H2 O2 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
TAU O3 S O1 109.500 3.000
TAU O3 S O2 109.500 3.000
TAU O3 S C2 109.500 3.000
TAU O1 S O2 109.500 3.000
TAU O1 S C2 109.500 3.000
TAU O2 S C2 109.500 3.000
TAU S O2 H2 120.000 3.000
TAU S C2 H2C1 109.500 3.000
TAU S C2 H2C2 109.500 3.000
TAU S C2 C1 109.500 3.000
TAU H2C1 C2 H2C2 107.900 3.000
TAU H2C1 C2 C1 109.470 3.000
TAU H2C2 C2 C1 109.470 3.000
TAU C2 C1 H1C1 109.470 3.000
TAU C2 C1 H1C2 109.470 3.000
TAU C2 C1 N1 109.470 3.000
TAU H1C1 C1 H1C2 107.900 3.000
TAU H1C1 C1 N1 109.470 3.000
TAU H1C2 C1 N1 109.470 3.000
TAU C1 N1 H1N2 120.000 3.000
TAU C1 N1 H1N1 120.000 3.000
TAU H1N2 N1 H1N1 120.000 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
TAU var_1 O3 S O2 H2 -63.816 20.000 1
TAU var_2 O3 S C2 C1 70.311 20.000 1
TAU var_3 S C2 C1 N1 179.987 20.000 3
TAU var_4 C2 C1 N1 H1N1 -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
TAU chir_01 S C2 O1 O2 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
TAU plan-1 N1 0.020
TAU plan-1 C1 0.000
TAU plan-1 H1N1 0.000
TAU plan-1 H1N2 0.000
# ------------------------------------------------------
|
