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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
THY THY 'C2-1-HYDROXY-2-METHYL-BUTYL-THIAMIN ' non-polymer 57 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_THY
#
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
THY O2A O OP -0.500 0.000 0.000 0.000
THY PA P P 0.000 0.000 0.000 0.000
THY O1A O OP -0.500 0.000 0.000 0.000
THY O3A O O2 0.000 0.000 0.000 0.000
THY PB P P 0.000 0.000 0.000 0.000
THY O1B O OP -0.666 0.000 0.000 0.000
THY O3B O OP -0.666 0.000 0.000 0.000
THY O2B O OP -0.666 0.000 0.000 0.000
THY O5G O O2 0.000 0.000 0.000 0.000
THY C5B C CH2 0.000 0.000 0.000 0.000
THY H5B1 H H 0.000 0.000 0.000 0.000
THY H5B2 H H 0.000 0.000 0.000 0.000
THY C5A C CH2 0.000 0.000 0.000 0.000
THY H5A1 H H 0.000 0.000 0.000 0.000
THY H5A2 H H 0.000 0.000 0.000 0.000
THY C5 C CR5 0.000 0.000 0.000 0.000
THY S1 S S2 0.000 0.000 0.000 0.000
THY C2 C CR5 0.000 0.000 0.000 0.000
THY C8 C C -1.000 0.000 0.000 0.000
THY C9 C CH1 0.000 0.000 0.000 0.000
THY HA H H 0.000 0.000 0.000 0.000
THY C10 C CH2 0.000 0.000 0.000 0.000
THY H101 H H 0.000 0.000 0.000 0.000
THY H102 H H 0.000 0.000 0.000 0.000
THY C12 C CH3 0.000 0.000 0.000 0.000
THY H123 H H 0.000 0.000 0.000 0.000
THY H122 H H 0.000 0.000 0.000 0.000
THY H121 H H 0.000 0.000 0.000 0.000
THY C11 C CH3 0.000 0.000 0.000 0.000
THY H113 H H 0.000 0.000 0.000 0.000
THY H112 H H 0.000 0.000 0.000 0.000
THY H111 H H 0.000 0.000 0.000 0.000
THY O9 O OH1 0.000 0.000 0.000 0.000
THY H9 H H 0.000 0.000 0.000 0.000
THY N3 N NR5 1.000 0.000 0.000 0.000
THY C4 C CR5 0.000 0.000 0.000 0.000
THY C4A C CH3 0.000 0.000 0.000 0.000
THY H4A3 H H 0.000 0.000 0.000 0.000
THY H4A2 H H 0.000 0.000 0.000 0.000
THY H4A1 H H 0.000 0.000 0.000 0.000
THY C35 C CH2 0.000 0.000 0.000 0.000
THY H351 H H 0.000 0.000 0.000 0.000
THY H352 H H 0.000 0.000 0.000 0.000
THY "C5'" C CR6 0.000 0.000 0.000 0.000
THY "C4'" C CR6 0.000 0.000 0.000 0.000
THY "N4'" N NH2 0.000 0.000 0.000 0.000
THY "H4'2" H H 0.000 0.000 0.000 0.000
THY "H4'1" H H 0.000 0.000 0.000 0.000
THY "N3'" N NRD6 0.000 0.000 0.000 0.000
THY "C2'" C CR6 0.000 0.000 0.000 0.000
THY C2A C CH3 0.000 0.000 0.000 0.000
THY H2A3 H H 0.000 0.000 0.000 0.000
THY H2A2 H H 0.000 0.000 0.000 0.000
THY H2A1 H H 0.000 0.000 0.000 0.000
THY "N1'" N NRD6 0.000 0.000 0.000 0.000
THY "C6'" C CR16 0.000 0.000 0.000 0.000
THY "H6'" H H 0.000 0.000 0.000 0.000
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
THY O2A n/a PA START
THY PA O2A O5G .
THY O1A PA . .
THY O3A PA PB .
THY PB O3A O2B .
THY O1B PB . .
THY O3B PB . .
THY O2B PB . .
THY O5G PA C5B .
THY C5B O5G C5A .
THY H5B1 C5B . .
THY H5B2 C5B . .
THY C5A C5B C5 .
THY H5A1 C5A . .
THY H5A2 C5A . .
THY C5 C5A S1 .
THY S1 C5 C2 .
THY C2 S1 N3 .
THY C8 C2 O9 .
THY C9 C8 C11 .
THY HA C9 . .
THY C10 C9 C12 .
THY H101 C10 . .
THY H102 C10 . .
THY C12 C10 H121 .
THY H123 C12 . .
THY H122 C12 . .
THY H121 C12 . .
THY C11 C9 H111 .
THY H113 C11 . .
THY H112 C11 . .
THY H111 C11 . .
THY O9 C8 H9 .
THY H9 O9 . .
THY N3 C2 C35 .
THY C4 N3 C4A .
THY C4A C4 H4A1 .
THY H4A3 C4A . .
THY H4A2 C4A . .
THY H4A1 C4A . .
THY C35 N3 "C5'" .
THY H351 C35 . .
THY H352 C35 . .
THY "C5'" C35 "C4'" .
THY "C4'" "C5'" "N3'" .
THY "N4'" "C4'" "H4'1" .
THY "H4'2" "N4'" . .
THY "H4'1" "N4'" . .
THY "N3'" "C4'" "C2'" .
THY "C2'" "N3'" "N1'" .
THY C2A "C2'" H2A1 .
THY H2A3 C2A . .
THY H2A2 C2A . .
THY H2A1 C2A . .
THY "N1'" "C2'" "C6'" .
THY "C6'" "N1'" "H6'" .
THY "H6'" "C6'" . END
THY C5 C4 . ADD
THY "C5'" "C6'" . 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
THY O2B PB deloc 1.510 0.020
THY O3B PB deloc 1.510 0.020
THY O1B PB deloc 1.510 0.020
THY PB O3A single 1.610 0.020
THY O3A PA single 1.610 0.020
THY O1A PA deloc 1.510 0.020
THY PA O2A deloc 1.510 0.020
THY O5G PA single 1.610 0.020
THY C5B O5G single 1.426 0.020
THY C5A C5B single 1.524 0.020
THY H5B1 C5B single 1.092 0.020
THY H5B2 C5B single 1.092 0.020
THY C5 C5A single 1.510 0.020
THY H5A1 C5A single 1.092 0.020
THY H5A2 C5A single 1.092 0.020
THY C5 C4 double 1.490 0.020
THY S1 C5 single 1.745 0.020
THY C4A C4 single 1.506 0.020
THY C4 N3 single 1.337 0.020
THY H4A1 C4A single 1.059 0.020
THY H4A2 C4A single 1.059 0.020
THY H4A3 C4A single 1.059 0.020
THY C2 S1 single 1.745 0.020
THY C8 C2 single 1.490 0.020
THY N3 C2 double 1.337 0.020
THY O9 C8 single 1.330 0.020
THY C9 C8 single 1.500 0.020
THY H9 O9 single 0.967 0.020
THY C11 C9 single 1.524 0.020
THY C10 C9 single 1.524 0.020
THY HA C9 single 1.099 0.020
THY H111 C11 single 1.059 0.020
THY H112 C11 single 1.059 0.020
THY H113 C11 single 1.059 0.020
THY C12 C10 single 1.513 0.020
THY H101 C10 single 1.092 0.020
THY H102 C10 single 1.092 0.020
THY H121 C12 single 1.059 0.020
THY H122 C12 single 1.059 0.020
THY H123 C12 single 1.059 0.020
THY C35 N3 single 1.462 0.020
THY "C5'" C35 single 1.511 0.020
THY H351 C35 single 1.092 0.020
THY H352 C35 single 1.092 0.020
THY "C5'" "C6'" double 1.390 0.020
THY "C4'" "C5'" single 1.487 0.020
THY "C6'" "N1'" single 1.337 0.020
THY "H6'" "C6'" single 1.083 0.020
THY "N1'" "C2'" double 1.350 0.020
THY C2A "C2'" single 1.506 0.020
THY "C2'" "N3'" single 1.350 0.020
THY H2A1 C2A single 1.059 0.020
THY H2A2 C2A single 1.059 0.020
THY H2A3 C2A single 1.059 0.020
THY "N3'" "C4'" double 1.350 0.020
THY "N4'" "C4'" single 1.355 0.020
THY "H4'1" "N4'" single 1.010 0.020
THY "H4'2" "N4'" single 1.010 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
THY O2A PA O1A 119.900 3.000
THY O2A PA O3A 108.200 3.000
THY O2A PA O5G 108.200 3.000
THY O1A PA O3A 108.200 3.000
THY O1A PA O5G 108.200 3.000
THY O3A PA O5G 102.600 3.000
THY PA O3A PB 120.500 3.000
THY O3A PB O1B 108.200 3.000
THY O3A PB O3B 108.200 3.000
THY O3A PB O2B 108.200 3.000
THY O1B PB O3B 119.900 3.000
THY O1B PB O2B 119.900 3.000
THY O3B PB O2B 119.900 3.000
THY PA O5G C5B 120.500 3.000
THY O5G C5B H5B1 109.470 3.000
THY O5G C5B H5B2 109.470 3.000
THY O5G C5B C5A 109.470 3.000
THY H5B1 C5B H5B2 107.900 3.000
THY H5B1 C5B C5A 109.470 3.000
THY H5B2 C5B C5A 109.470 3.000
THY C5B C5A H5A1 109.470 3.000
THY C5B C5A H5A2 109.470 3.000
THY C5B C5A C5 109.470 3.000
THY H5A1 C5A H5A2 107.900 3.000
THY H5A1 C5A C5 109.470 3.000
THY H5A2 C5A C5 109.470 3.000
THY C5A C5 S1 108.000 3.000
THY C5A C5 C4 126.000 3.000
THY S1 C5 C4 108.000 3.000
THY C5 S1 C2 90.000 3.000
THY S1 C2 C8 108.000 3.000
THY S1 C2 N3 108.000 3.000
THY C8 C2 N3 126.000 3.000
THY C2 C8 C9 120.000 3.000
THY C2 C8 O9 120.000 3.000
THY C9 C8 O9 120.000 3.000
THY C8 C9 HA 108.810 3.000
THY C8 C9 C10 109.470 3.000
THY C8 C9 C11 109.470 3.000
THY HA C9 C10 108.340 3.000
THY HA C9 C11 108.340 3.000
THY C10 C9 C11 111.000 3.000
THY C9 C10 H101 109.470 3.000
THY C9 C10 H102 109.470 3.000
THY C9 C10 C12 111.000 3.000
THY H101 C10 H102 107.900 3.000
THY H101 C10 C12 109.470 3.000
THY H102 C10 C12 109.470 3.000
THY C10 C12 H123 109.470 3.000
THY C10 C12 H122 109.470 3.000
THY C10 C12 H121 109.470 3.000
THY H123 C12 H122 109.470 3.000
THY H123 C12 H121 109.470 3.000
THY H122 C12 H121 109.470 3.000
THY C9 C11 H113 109.470 3.000
THY C9 C11 H112 109.470 3.000
THY C9 C11 H111 109.470 3.000
THY H113 C11 H112 109.470 3.000
THY H113 C11 H111 109.470 3.000
THY H112 C11 H111 109.470 3.000
THY C8 O9 H9 109.470 3.000
THY C2 N3 C4 108.000 3.000
THY C2 N3 C35 126.000 3.000
THY C4 N3 C35 126.000 3.000
THY N3 C4 C4A 126.000 3.000
THY N3 C4 C5 108.000 3.000
THY C4A C4 C5 126.000 3.000
THY C4 C4A H4A3 109.470 3.000
THY C4 C4A H4A2 109.470 3.000
THY C4 C4A H4A1 109.470 3.000
THY H4A3 C4A H4A2 109.470 3.000
THY H4A3 C4A H4A1 109.470 3.000
THY H4A2 C4A H4A1 109.470 3.000
THY N3 C35 H351 109.500 3.000
THY N3 C35 H352 109.500 3.000
THY N3 C35 "C5'" 109.500 3.000
THY H351 C35 H352 107.900 3.000
THY H351 C35 "C5'" 109.470 3.000
THY H352 C35 "C5'" 109.470 3.000
THY C35 "C5'" "C4'" 120.000 3.000
THY C35 "C5'" "C6'" 120.000 3.000
THY "C4'" "C5'" "C6'" 120.000 3.000
THY "C5'" "C4'" "N4'" 120.000 3.000
THY "C5'" "C4'" "N3'" 120.000 3.000
THY "N4'" "C4'" "N3'" 120.000 3.000
THY "C4'" "N4'" "H4'2" 120.000 3.000
THY "C4'" "N4'" "H4'1" 120.000 3.000
THY "H4'2" "N4'" "H4'1" 120.000 3.000
THY "C4'" "N3'" "C2'" 120.000 3.000
THY "N3'" "C2'" C2A 120.000 3.000
THY "N3'" "C2'" "N1'" 120.000 3.000
THY C2A "C2'" "N1'" 120.000 3.000
THY "C2'" C2A H2A3 109.470 3.000
THY "C2'" C2A H2A2 109.470 3.000
THY "C2'" C2A H2A1 109.470 3.000
THY H2A3 C2A H2A2 109.470 3.000
THY H2A3 C2A H2A1 109.470 3.000
THY H2A2 C2A H2A1 109.470 3.000
THY "C2'" "N1'" "C6'" 120.000 3.000
THY "N1'" "C6'" "H6'" 120.000 3.000
THY "N1'" "C6'" "C5'" 120.000 3.000
THY "H6'" "C6'" "C5'" 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
THY var_1 O2A PA O3A PB 0.000 20.000 1
THY var_2 PA O3A PB O2B 0.000 20.000 1
THY var_3 O2A PA O5G C5B 0.000 20.000 1
THY var_4 PA O5G C5B C5A 0.000 20.000 1
THY var_5 O5G C5B C5A C5 0.000 20.000 3
THY var_6 C5B C5A C5 S1 0.000 20.000 2
THY CONST_1 C5A C5 C4 N3 0.000 0.000 0
THY CONST_2 C5A C5 S1 C2 0.000 0.000 0
THY CONST_3 C5 S1 C2 N3 0.000 0.000 0
THY var_7 S1 C2 C8 O9 0.000 20.000 1
THY var_8 C2 C8 C9 C11 0.000 20.000 3
THY var_9 C8 C9 C10 C12 0.000 20.000 3
THY var_10 C9 C10 C12 H121 0.000 20.000 3
THY var_11 C8 C9 C11 H111 0.000 20.000 3
THY var_12 C2 C8 O9 H9 0.000 20.000 1
THY CONST_4 S1 C2 N3 C35 0.000 0.000 0
THY CONST_5 C2 N3 C4 C4A 0.000 0.000 0
THY var_13 N3 C4 C4A H4A1 0.000 20.000 1
THY var_14 C2 N3 C35 "C5'" 0.000 20.000 1
THY var_15 N3 C35 "C5'" "C4'" 0.000 20.000 2
THY CONST_6 C35 "C5'" "C6'" "N1'" 0.000 0.000 0
THY CONST_7 C35 "C5'" "C4'" "N3'" 0.000 0.000 0
THY CONST_8 "C5'" "C4'" "N4'" "H4'1" 0.000 0.000 0
THY CONST_9 "C5'" "C4'" "N3'" "C2'" 0.000 0.000 0
THY CONST_10 "C4'" "N3'" "C2'" "N1'" 0.000 0.000 0
THY var_16 "N3'" "C2'" C2A H2A1 0.000 20.000 1
THY CONST_11 "N3'" "C2'" "N1'" "C6'" 0.000 0.000 0
THY CONST_12 "C2'" "N1'" "C6'" "C5'" 0.000 0.000 0
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
THY chir_01 C9 C8 C11 C10 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
THY plan-1 C5 0.020
THY plan-1 C5A 0.020
THY plan-1 C4 0.020
THY plan-1 S1 0.020
THY plan-1 C2 0.020
THY plan-1 N3 0.020
THY plan-1 C4A 0.020
THY plan-1 C8 0.020
THY plan-1 C35 0.020
THY plan-2 C8 0.020
THY plan-2 C2 0.020
THY plan-2 O9 0.020
THY plan-2 C9 0.020
THY plan-3 "C5'" 0.020
THY plan-3 C35 0.020
THY plan-3 "C6'" 0.020
THY plan-3 "C4'" 0.020
THY plan-3 "N1'" 0.020
THY plan-3 "C2'" 0.020
THY plan-3 "N3'" 0.020
THY plan-3 "H6'" 0.020
THY plan-3 C2A 0.020
THY plan-3 "N4'" 0.020
THY plan-3 "H4'2" 0.020
THY plan-3 "H4'1" 0.020
THY plan-4 "N4'" 0.020
THY plan-4 "C4'" 0.020
THY plan-4 "H4'1" 0.020
THY plan-4 "H4'2" 0.020
# ------------------------------------------------------
|
