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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
THW THW 'C2-1-HYDROXYPHENYL-THIAMIN DIPHOSPHA' non-polymer 55 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_THW
#
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
THW O3B O OP -0.666 0.000 0.000 0.000
THW PB P P 0.000 0.000 0.000 0.000
THW O1B O OP -0.666 0.000 0.000 0.000
THW O2B O OP -0.666 0.000 0.000 0.000
THW O3A O O2 0.000 0.000 0.000 0.000
THW PA P P 0.000 0.000 0.000 0.000
THW O1A O OP -0.500 0.000 0.000 0.000
THW O2A O OP -0.500 0.000 0.000 0.000
THW O5G O O2 0.000 0.000 0.000 0.000
THW C5B C CH2 0.000 0.000 0.000 0.000
THW H5B1 H H 0.000 0.000 0.000 0.000
THW H5B2 H H 0.000 0.000 0.000 0.000
THW C5A C CH2 0.000 0.000 0.000 0.000
THW H5A1 H H 0.000 0.000 0.000 0.000
THW H5A2 H H 0.000 0.000 0.000 0.000
THW C5 C CR5 0.000 0.000 0.000 0.000
THW S1 S S2 0.000 0.000 0.000 0.000
THW C4 C CR5 0.000 0.000 0.000 0.000
THW C4A C CH3 0.000 0.000 0.000 0.000
THW H4A3 H H 0.000 0.000 0.000 0.000
THW H4A2 H H 0.000 0.000 0.000 0.000
THW H4A1 H H 0.000 0.000 0.000 0.000
THW N3 N NR5 1.000 0.000 0.000 0.000
THW C35 C CH2 0.000 0.000 0.000 0.000
THW H351 H H 0.000 0.000 0.000 0.000
THW H352 H H 0.000 0.000 0.000 0.000
THW "C5'" C CR6 0.000 0.000 0.000 0.000
THW "C4'" C CR6 0.000 0.000 0.000 0.000
THW "N4'" N NH2 0.000 0.000 0.000 0.000
THW "H4'2" H H 0.000 0.000 0.000 0.000
THW "H4'1" H H 0.000 0.000 0.000 0.000
THW "N3'" N NRD6 0.000 0.000 0.000 0.000
THW "C2'" C CR6 0.000 0.000 0.000 0.000
THW C2A C CH3 0.000 0.000 0.000 0.000
THW H2A3 H H 0.000 0.000 0.000 0.000
THW H2A2 H H 0.000 0.000 0.000 0.000
THW H2A1 H H 0.000 0.000 0.000 0.000
THW "N1'" N NRD6 0.000 0.000 0.000 0.000
THW "C6'" C CR16 0.000 0.000 0.000 0.000
THW "H6'" H H 0.000 0.000 0.000 0.000
THW C2 C CR5 0.000 0.000 0.000 0.000
THW C8 C C -1.000 0.000 0.000 0.000
THW O9 O OH1 0.000 0.000 0.000 0.000
THW H9 H H 0.000 0.000 0.000 0.000
THW C9 C CR6 0.000 0.000 0.000 0.000
THW C10 C CR16 0.000 0.000 0.000 0.000
THW H10 H H 0.000 0.000 0.000 0.000
THW C11 C CR16 0.000 0.000 0.000 0.000
THW H11 H H 0.000 0.000 0.000 0.000
THW C13 C CR16 0.000 0.000 0.000 0.000
THW H13 H H 0.000 0.000 0.000 0.000
THW C14 C CR16 0.000 0.000 0.000 0.000
THW H14 H H 0.000 0.000 0.000 0.000
THW C12 C CR16 0.000 0.000 0.000 0.000
THW H12 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
THW O3B n/a PB START
THW PB O3B O3A .
THW O1B PB . .
THW O2B PB . .
THW O3A PB PA .
THW PA O3A O5G .
THW O1A PA . .
THW O2A PA . .
THW O5G PA C5B .
THW C5B O5G C5A .
THW H5B1 C5B . .
THW H5B2 C5B . .
THW C5A C5B C5 .
THW H5A1 C5A . .
THW H5A2 C5A . .
THW C5 C5A C4 .
THW S1 C5 . .
THW C4 C5 N3 .
THW C4A C4 H4A1 .
THW H4A3 C4A . .
THW H4A2 C4A . .
THW H4A1 C4A . .
THW N3 C4 C2 .
THW C35 N3 "C5'" .
THW H351 C35 . .
THW H352 C35 . .
THW "C5'" C35 "C4'" .
THW "C4'" "C5'" "N3'" .
THW "N4'" "C4'" "H4'1" .
THW "H4'2" "N4'" . .
THW "H4'1" "N4'" . .
THW "N3'" "C4'" "C2'" .
THW "C2'" "N3'" "N1'" .
THW C2A "C2'" H2A1 .
THW H2A3 C2A . .
THW H2A2 C2A . .
THW H2A1 C2A . .
THW "N1'" "C2'" "C6'" .
THW "C6'" "N1'" "H6'" .
THW "H6'" "C6'" . .
THW C2 N3 C8 .
THW C8 C2 C9 .
THW O9 C8 H9 .
THW H9 O9 . .
THW C9 C8 C11 .
THW C10 C9 H10 .
THW H10 C10 . .
THW C11 C9 C13 .
THW H11 C11 . .
THW C13 C11 C14 .
THW H13 C13 . .
THW C14 C13 C12 .
THW H14 C14 . .
THW C12 C14 H12 .
THW H12 C12 . END
THW C10 C12 . ADD
THW C2 S1 . ADD
THW "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
THW C10 C12 single 1.390 0.020
THW C10 C9 double 1.390 0.020
THW H10 C10 single 1.083 0.020
THW C12 C14 double 1.390 0.020
THW H12 C12 single 1.083 0.020
THW C14 C13 single 1.390 0.020
THW H14 C14 single 1.083 0.020
THW C13 C11 double 1.390 0.020
THW H13 C13 single 1.083 0.020
THW C11 C9 single 1.390 0.020
THW H11 C11 single 1.083 0.020
THW C9 C8 single 1.500 0.020
THW O9 C8 single 1.330 0.020
THW C8 C2 single 1.490 0.020
THW H9 O9 single 0.967 0.020
THW C2 S1 single 1.745 0.020
THW C2 N3 double 1.337 0.020
THW S1 C5 single 1.745 0.020
THW C5 C5A single 1.510 0.020
THW C4 C5 double 1.490 0.020
THW C5A C5B single 1.524 0.020
THW H5A1 C5A single 1.092 0.020
THW H5A2 C5A single 1.092 0.020
THW C5B O5G single 1.426 0.020
THW H5B1 C5B single 1.092 0.020
THW H5B2 C5B single 1.092 0.020
THW O5G PA single 1.610 0.020
THW O1A PA deloc 1.510 0.020
THW O2A PA deloc 1.510 0.020
THW PA O3A single 1.610 0.020
THW O3A PB single 1.610 0.020
THW O1B PB deloc 1.510 0.020
THW O2B PB deloc 1.510 0.020
THW PB O3B deloc 1.510 0.020
THW C4A C4 single 1.506 0.020
THW N3 C4 single 1.337 0.020
THW H4A1 C4A single 1.059 0.020
THW H4A2 C4A single 1.059 0.020
THW H4A3 C4A single 1.059 0.020
THW C35 N3 single 1.462 0.020
THW "C5'" C35 single 1.511 0.020
THW H351 C35 single 1.092 0.020
THW H352 C35 single 1.092 0.020
THW "C5'" "C6'" double 1.390 0.020
THW "C4'" "C5'" single 1.487 0.020
THW "C6'" "N1'" single 1.337 0.020
THW "H6'" "C6'" single 1.083 0.020
THW "N1'" "C2'" double 1.350 0.020
THW C2A "C2'" single 1.506 0.020
THW "C2'" "N3'" single 1.350 0.020
THW H2A1 C2A single 1.059 0.020
THW H2A2 C2A single 1.059 0.020
THW H2A3 C2A single 1.059 0.020
THW "N3'" "C4'" double 1.350 0.020
THW "N4'" "C4'" single 1.355 0.020
THW "H4'1" "N4'" single 1.010 0.020
THW "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
THW O3B PB O1B 119.900 3.000
THW O3B PB O2B 119.900 3.000
THW O3B PB O3A 108.200 3.000
THW O1B PB O2B 119.900 3.000
THW O1B PB O3A 108.200 3.000
THW O2B PB O3A 108.200 3.000
THW PB O3A PA 120.500 3.000
THW O3A PA O1A 108.200 3.000
THW O3A PA O2A 108.200 3.000
THW O3A PA O5G 102.600 3.000
THW O1A PA O2A 119.900 3.000
THW O1A PA O5G 108.200 3.000
THW O2A PA O5G 108.200 3.000
THW PA O5G C5B 120.500 3.000
THW O5G C5B H5B1 109.470 3.000
THW O5G C5B H5B2 109.470 3.000
THW O5G C5B C5A 109.470 3.000
THW H5B1 C5B H5B2 107.900 3.000
THW H5B1 C5B C5A 109.470 3.000
THW H5B2 C5B C5A 109.470 3.000
THW C5B C5A H5A1 109.470 3.000
THW C5B C5A H5A2 109.470 3.000
THW C5B C5A C5 109.470 3.000
THW H5A1 C5A H5A2 107.900 3.000
THW H5A1 C5A C5 109.470 3.000
THW H5A2 C5A C5 109.470 3.000
THW C5A C5 S1 108.000 3.000
THW C5A C5 C4 126.000 3.000
THW S1 C5 C4 108.000 3.000
THW C5 S1 C2 90.000 3.000
THW C5 C4 C4A 126.000 3.000
THW C5 C4 N3 108.000 3.000
THW C4A C4 N3 126.000 3.000
THW C4 C4A H4A3 109.470 3.000
THW C4 C4A H4A2 109.470 3.000
THW C4 C4A H4A1 109.470 3.000
THW H4A3 C4A H4A2 109.470 3.000
THW H4A3 C4A H4A1 109.470 3.000
THW H4A2 C4A H4A1 109.470 3.000
THW C4 N3 C35 126.000 3.000
THW C4 N3 C2 108.000 3.000
THW C35 N3 C2 126.000 3.000
THW N3 C35 H351 109.500 3.000
THW N3 C35 H352 109.500 3.000
THW N3 C35 "C5'" 109.500 3.000
THW H351 C35 H352 107.900 3.000
THW H351 C35 "C5'" 109.470 3.000
THW H352 C35 "C5'" 109.470 3.000
THW C35 "C5'" "C4'" 120.000 3.000
THW C35 "C5'" "C6'" 120.000 3.000
THW "C4'" "C5'" "C6'" 120.000 3.000
THW "C5'" "C4'" "N4'" 120.000 3.000
THW "C5'" "C4'" "N3'" 120.000 3.000
THW "N4'" "C4'" "N3'" 120.000 3.000
THW "C4'" "N4'" "H4'2" 120.000 3.000
THW "C4'" "N4'" "H4'1" 120.000 3.000
THW "H4'2" "N4'" "H4'1" 120.000 3.000
THW "C4'" "N3'" "C2'" 120.000 3.000
THW "N3'" "C2'" C2A 120.000 3.000
THW "N3'" "C2'" "N1'" 120.000 3.000
THW C2A "C2'" "N1'" 120.000 3.000
THW "C2'" C2A H2A3 109.470 3.000
THW "C2'" C2A H2A2 109.470 3.000
THW "C2'" C2A H2A1 109.470 3.000
THW H2A3 C2A H2A2 109.470 3.000
THW H2A3 C2A H2A1 109.470 3.000
THW H2A2 C2A H2A1 109.470 3.000
THW "C2'" "N1'" "C6'" 120.000 3.000
THW "N1'" "C6'" "H6'" 120.000 3.000
THW "N1'" "C6'" "C5'" 120.000 3.000
THW "H6'" "C6'" "C5'" 120.000 3.000
THW N3 C2 C8 126.000 3.000
THW N3 C2 S1 108.000 3.000
THW C8 C2 S1 108.000 3.000
THW C2 C8 O9 120.000 3.000
THW C2 C8 C9 120.000 3.000
THW O9 C8 C9 120.000 3.000
THW C8 O9 H9 109.470 3.000
THW C8 C9 C10 120.000 3.000
THW C8 C9 C11 120.000 3.000
THW C10 C9 C11 120.000 3.000
THW C9 C10 H10 120.000 3.000
THW C9 C10 C12 120.000 3.000
THW H10 C10 C12 120.000 3.000
THW C9 C11 H11 120.000 3.000
THW C9 C11 C13 120.000 3.000
THW H11 C11 C13 120.000 3.000
THW C11 C13 H13 120.000 3.000
THW C11 C13 C14 120.000 3.000
THW H13 C13 C14 120.000 3.000
THW C13 C14 H14 120.000 3.000
THW C13 C14 C12 120.000 3.000
THW H14 C14 C12 120.000 3.000
THW C14 C12 H12 120.000 3.000
THW C14 C12 C10 120.000 3.000
THW H12 C12 C10 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
THW var_1 O3B PB O3A PA 0.000 20.000 1
THW var_2 PB O3A PA O5G 0.000 20.000 1
THW var_3 O3A PA O5G C5B 0.000 20.000 1
THW var_4 PA O5G C5B C5A 0.000 20.000 1
THW var_5 O5G C5B C5A C5 0.000 20.000 3
THW var_6 C5B C5A C5 C4 0.000 20.000 2
THW CONST_1 C5A C5 S1 C2 0.000 0.000 0
THW CONST_2 C5A C5 C4 N3 0.000 0.000 0
THW var_7 C5 C4 C4A H4A1 0.000 20.000 1
THW CONST_3 C5 C4 N3 C2 0.000 0.000 0
THW var_8 C4 N3 C35 "C5'" 0.000 20.000 1
THW var_9 N3 C35 "C5'" "C4'" 0.000 20.000 2
THW CONST_4 C35 "C5'" "C6'" "N1'" 0.000 0.000 0
THW CONST_5 C35 "C5'" "C4'" "N3'" 0.000 0.000 0
THW CONST_6 "C5'" "C4'" "N4'" "H4'1" 0.000 0.000 0
THW CONST_7 "C5'" "C4'" "N3'" "C2'" 0.000 0.000 0
THW CONST_8 "C4'" "N3'" "C2'" "N1'" 0.000 0.000 0
THW var_10 "N3'" "C2'" C2A H2A1 0.000 20.000 1
THW CONST_9 "N3'" "C2'" "N1'" "C6'" 0.000 0.000 0
THW CONST_10 "C2'" "N1'" "C6'" "C5'" 0.000 0.000 0
THW CONST_11 C4 N3 C2 C8 0.000 0.000 0
THW CONST_12 N3 C2 S1 C5 0.000 0.000 0
THW var_11 N3 C2 C8 C9 0.000 20.000 1
THW var_12 C2 C8 O9 H9 0.000 20.000 1
THW var_13 C2 C8 C9 C11 0.000 20.000 1
THW CONST_13 C8 C9 C10 C12 0.000 0.000 0
THW CONST_14 C9 C10 C12 C14 0.000 0.000 0
THW CONST_15 C8 C9 C11 C13 0.000 0.000 0
THW CONST_16 C9 C11 C13 C14 0.000 0.000 0
THW CONST_17 C11 C13 C14 C12 0.000 0.000 0
THW CONST_18 C13 C14 C12 C10 0.000 0.000 0
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
THW plan-1 C10 0.020
THW plan-1 C12 0.020
THW plan-1 C9 0.020
THW plan-1 H10 0.020
THW plan-1 C14 0.020
THW plan-1 C13 0.020
THW plan-1 C11 0.020
THW plan-1 H12 0.020
THW plan-1 H14 0.020
THW plan-1 H13 0.020
THW plan-1 H11 0.020
THW plan-1 C8 0.020
THW plan-2 C8 0.020
THW plan-2 C9 0.020
THW plan-2 O9 0.020
THW plan-2 C2 0.020
THW plan-3 C2 0.020
THW plan-3 C8 0.020
THW plan-3 S1 0.020
THW plan-3 N3 0.020
THW plan-3 C5 0.020
THW plan-3 C4 0.020
THW plan-3 C5A 0.020
THW plan-3 C4A 0.020
THW plan-3 C35 0.020
THW plan-4 "C5'" 0.020
THW plan-4 C35 0.020
THW plan-4 "C6'" 0.020
THW plan-4 "C4'" 0.020
THW plan-4 "N1'" 0.020
THW plan-4 "C2'" 0.020
THW plan-4 "N3'" 0.020
THW plan-4 "H6'" 0.020
THW plan-4 C2A 0.020
THW plan-4 "N4'" 0.020
THW plan-4 "H4'2" 0.020
THW plan-4 "H4'1" 0.020
THW plan-5 "N4'" 0.020
THW plan-5 "C4'" 0.020
THW plan-5 "H4'1" 0.020
THW plan-5 "H4'2" 0.020
# ------------------------------------------------------
|
