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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
TDP TDP 'THIAMIN DIPHOSPHATE ' non-polymer 42 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TDP
#
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
TDP O23 O OP -0.666 0.000 0.000 0.000
TDP P2 P P 0.000 0.000 0.000 0.000
TDP O21 O OP -0.666 0.000 0.000 0.000
TDP O22 O OP -0.666 0.000 0.000 0.000
TDP O11 O O2 0.000 0.000 0.000 0.000
TDP P1 P P 0.000 0.000 0.000 0.000
TDP O12 O OP -0.500 0.000 0.000 0.000
TDP O13 O OP -0.500 0.000 0.000 0.000
TDP O5G O O2 0.000 0.000 0.000 0.000
TDP C5B C CH2 0.000 0.000 0.000 0.000
TDP H5B1 H H 0.000 0.000 0.000 0.000
TDP H5B2 H H 0.000 0.000 0.000 0.000
TDP C5A C CH2 0.000 0.000 0.000 0.000
TDP H5A1 H H 0.000 0.000 0.000 0.000
TDP H5A2 H H 0.000 0.000 0.000 0.000
TDP C5 C CR5 0.000 0.000 0.000 0.000
TDP S1 S S2 0.000 0.000 0.000 0.000
TDP C2 C CR15 0.000 0.000 0.000 0.000
TDP H2 H H 0.000 0.000 0.000 0.000
TDP C4 C CR5 0.000 0.000 0.000 0.000
TDP C4A C CH3 0.000 0.000 0.000 0.000
TDP H4A3 H H 0.000 0.000 0.000 0.000
TDP H4A2 H H 0.000 0.000 0.000 0.000
TDP H4A1 H H 0.000 0.000 0.000 0.000
TDP N3 N NR5 1.000 0.000 0.000 0.000
TDP C35 C CH2 0.000 0.000 0.000 0.000
TDP H351 H H 0.000 0.000 0.000 0.000
TDP H352 H H 0.000 0.000 0.000 0.000
TDP "C5'" C CR6 0.000 0.000 0.000 0.000
TDP "C6'" C CR16 0.000 0.000 0.000 0.000
TDP "H6'" H H 0.000 0.000 0.000 0.000
TDP "N1'" N NRD6 0.000 0.000 0.000 0.000
TDP "C4'" C CR6 0.000 0.000 0.000 0.000
TDP "N4'" N NH2 0.000 0.000 0.000 0.000
TDP "H4'2" H H 0.000 0.000 0.000 0.000
TDP "H4'1" H H 0.000 0.000 0.000 0.000
TDP "N3'" N NRD6 0.000 0.000 0.000 0.000
TDP "C2'" C CR6 0.000 0.000 0.000 0.000
TDP C2A C CH3 0.000 0.000 0.000 0.000
TDP H2A3 H H 0.000 0.000 0.000 0.000
TDP H2A2 H H 0.000 0.000 0.000 0.000
TDP H2A1 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
TDP O23 n/a P2 START
TDP P2 O23 O11 .
TDP O21 P2 . .
TDP O22 P2 . .
TDP O11 P2 P1 .
TDP P1 O11 O5G .
TDP O12 P1 . .
TDP O13 P1 . .
TDP O5G P1 C5B .
TDP C5B O5G C5A .
TDP H5B1 C5B . .
TDP H5B2 C5B . .
TDP C5A C5B C5 .
TDP H5A1 C5A . .
TDP H5A2 C5A . .
TDP C5 C5A C4 .
TDP S1 C5 C2 .
TDP C2 S1 H2 .
TDP H2 C2 . .
TDP C4 C5 N3 .
TDP C4A C4 H4A1 .
TDP H4A3 C4A . .
TDP H4A2 C4A . .
TDP H4A1 C4A . .
TDP N3 C4 C35 .
TDP C35 N3 "C5'" .
TDP H351 C35 . .
TDP H352 C35 . .
TDP "C5'" C35 "C4'" .
TDP "C6'" "C5'" "N1'" .
TDP "H6'" "C6'" . .
TDP "N1'" "C6'" . .
TDP "C4'" "C5'" "N3'" .
TDP "N4'" "C4'" "H4'1" .
TDP "H4'2" "N4'" . .
TDP "H4'1" "N4'" . .
TDP "N3'" "C4'" "C2'" .
TDP "C2'" "N3'" C2A .
TDP C2A "C2'" H2A1 .
TDP H2A3 C2A . .
TDP H2A2 C2A . .
TDP H2A1 C2A . END
TDP "N1'" "C2'" . ADD
TDP N3 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
TDP "N1'" "C2'" double 1.350 0.020
TDP "N1'" "C6'" single 1.337 0.020
TDP C2A "C2'" single 1.506 0.020
TDP "C2'" "N3'" single 1.350 0.020
TDP H2A1 C2A single 1.059 0.020
TDP H2A2 C2A single 1.059 0.020
TDP H2A3 C2A single 1.059 0.020
TDP "N3'" "C4'" double 1.350 0.020
TDP "N4'" "C4'" single 1.355 0.020
TDP "C4'" "C5'" single 1.487 0.020
TDP "H4'1" "N4'" single 1.010 0.020
TDP "H4'2" "N4'" single 1.010 0.020
TDP "C6'" "C5'" double 1.390 0.020
TDP "C5'" C35 single 1.511 0.020
TDP "H6'" "C6'" single 1.083 0.020
TDP C35 N3 single 1.462 0.020
TDP H351 C35 single 1.092 0.020
TDP H352 C35 single 1.092 0.020
TDP N3 C2 double 1.337 0.020
TDP N3 C4 single 1.337 0.020
TDP C2 S1 single 1.745 0.020
TDP H2 C2 single 1.083 0.020
TDP S1 C5 single 1.745 0.020
TDP C4 C5 double 1.490 0.020
TDP C5 C5A single 1.510 0.020
TDP C4A C4 single 1.506 0.020
TDP H4A1 C4A single 1.059 0.020
TDP H4A2 C4A single 1.059 0.020
TDP H4A3 C4A single 1.059 0.020
TDP C5A C5B single 1.524 0.020
TDP H5A1 C5A single 1.092 0.020
TDP H5A2 C5A single 1.092 0.020
TDP C5B O5G single 1.426 0.020
TDP H5B1 C5B single 1.092 0.020
TDP H5B2 C5B single 1.092 0.020
TDP O5G P1 single 1.610 0.020
TDP P1 O11 single 1.610 0.020
TDP O12 P1 deloc 1.510 0.020
TDP O13 P1 deloc 1.510 0.020
TDP O11 P2 single 1.610 0.020
TDP O21 P2 deloc 1.510 0.020
TDP O22 P2 deloc 1.510 0.020
TDP P2 O23 deloc 1.510 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
TDP O23 P2 O21 119.900 3.000
TDP O23 P2 O22 119.900 3.000
TDP O23 P2 O11 108.200 3.000
TDP O21 P2 O22 119.900 3.000
TDP O21 P2 O11 108.200 3.000
TDP O22 P2 O11 108.200 3.000
TDP P2 O11 P1 120.500 3.000
TDP O11 P1 O12 108.200 3.000
TDP O11 P1 O13 108.200 3.000
TDP O11 P1 O5G 102.600 3.000
TDP O12 P1 O13 119.900 3.000
TDP O12 P1 O5G 108.200 3.000
TDP O13 P1 O5G 108.200 3.000
TDP P1 O5G C5B 120.500 3.000
TDP O5G C5B H5B1 109.470 3.000
TDP O5G C5B H5B2 109.470 3.000
TDP O5G C5B C5A 109.470 3.000
TDP H5B1 C5B H5B2 107.900 3.000
TDP H5B1 C5B C5A 109.470 3.000
TDP H5B2 C5B C5A 109.470 3.000
TDP C5B C5A H5A1 109.470 3.000
TDP C5B C5A H5A2 109.470 3.000
TDP C5B C5A C5 109.470 3.000
TDP H5A1 C5A H5A2 107.900 3.000
TDP H5A1 C5A C5 109.470 3.000
TDP H5A2 C5A C5 109.470 3.000
TDP C5A C5 S1 108.000 3.000
TDP C5A C5 C4 126.000 3.000
TDP S1 C5 C4 108.000 3.000
TDP C5 S1 C2 90.000 3.000
TDP S1 C2 H2 108.000 3.000
TDP S1 C2 N3 108.000 3.000
TDP H2 C2 N3 126.000 3.000
TDP C5 C4 C4A 126.000 3.000
TDP C5 C4 N3 108.000 3.000
TDP C4A C4 N3 126.000 3.000
TDP C4 C4A H4A3 109.470 3.000
TDP C4 C4A H4A2 109.470 3.000
TDP C4 C4A H4A1 109.470 3.000
TDP H4A3 C4A H4A2 109.470 3.000
TDP H4A3 C4A H4A1 109.470 3.000
TDP H4A2 C4A H4A1 109.470 3.000
TDP C4 N3 C35 126.000 3.000
TDP C4 N3 C2 108.000 3.000
TDP C35 N3 C2 126.000 3.000
TDP N3 C35 H351 109.500 3.000
TDP N3 C35 H352 109.500 3.000
TDP N3 C35 "C5'" 109.500 3.000
TDP H351 C35 H352 107.900 3.000
TDP H351 C35 "C5'" 109.470 3.000
TDP H352 C35 "C5'" 109.470 3.000
TDP C35 "C5'" "C6'" 120.000 3.000
TDP C35 "C5'" "C4'" 120.000 3.000
TDP "C6'" "C5'" "C4'" 120.000 3.000
TDP "C5'" "C6'" "H6'" 120.000 3.000
TDP "C5'" "C6'" "N1'" 120.000 3.000
TDP "H6'" "C6'" "N1'" 120.000 3.000
TDP "C6'" "N1'" "C2'" 120.000 3.000
TDP "C5'" "C4'" "N4'" 120.000 3.000
TDP "C5'" "C4'" "N3'" 120.000 3.000
TDP "N4'" "C4'" "N3'" 120.000 3.000
TDP "C4'" "N4'" "H4'2" 120.000 3.000
TDP "C4'" "N4'" "H4'1" 120.000 3.000
TDP "H4'2" "N4'" "H4'1" 120.000 3.000
TDP "C4'" "N3'" "C2'" 120.000 3.000
TDP "N3'" "C2'" C2A 120.000 3.000
TDP "N3'" "C2'" "N1'" 120.000 3.000
TDP C2A "C2'" "N1'" 120.000 3.000
TDP "C2'" C2A H2A3 109.470 3.000
TDP "C2'" C2A H2A2 109.470 3.000
TDP "C2'" C2A H2A1 109.470 3.000
TDP H2A3 C2A H2A2 109.470 3.000
TDP H2A3 C2A H2A1 109.470 3.000
TDP H2A2 C2A H2A1 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
TDP var_1 O23 P2 O11 P1 0.000 20.000 1
TDP var_2 P2 O11 P1 O5G 0.000 20.000 1
TDP var_3 O11 P1 O5G C5B 0.000 20.000 1
TDP var_4 P1 O5G C5B C5A 0.000 20.000 1
TDP var_5 O5G C5B C5A C5 0.000 20.000 3
TDP var_6 C5B C5A C5 C4 0.000 20.000 2
TDP CONST_1 C5A C5 S1 C2 0.000 0.000 0
TDP CONST_2 C5 S1 C2 N3 0.000 0.000 0
TDP CONST_3 C5A C5 C4 N3 0.000 0.000 0
TDP var_7 C5 C4 C4A H4A1 0.000 20.000 1
TDP CONST_4 C5 C4 N3 C35 0.000 0.000 0
TDP CONST_5 C4 N3 C2 S1 0.000 0.000 0
TDP var_8 C4 N3 C35 "C5'" 0.000 20.000 1
TDP var_9 N3 C35 "C5'" "C4'" 0.000 20.000 2
TDP CONST_6 C35 "C5'" "C6'" "N1'" 0.000 0.000 0
TDP CONST_7 "C5'" "C6'" "N1'" "C2'" 0.000 0.000 0
TDP CONST_8 "C6'" "N1'" "C2'" "N3'" 0.000 0.000 0
TDP CONST_9 C35 "C5'" "C4'" "N3'" 0.000 0.000 0
TDP CONST_10 "C5'" "C4'" "N4'" "H4'1" 0.000 0.000 0
TDP CONST_11 "C5'" "C4'" "N3'" "C2'" 0.000 0.000 0
TDP CONST_12 "C4'" "N3'" "C2'" C2A 0.000 0.000 0
TDP var_10 "N3'" "C2'" C2A H2A1 0.000 20.000 1
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
TDP plan-1 "N1'" 0.020
TDP plan-1 "C2'" 0.020
TDP plan-1 "C6'" 0.020
TDP plan-1 "N3'" 0.020
TDP plan-1 "C4'" 0.020
TDP plan-1 "C5'" 0.020
TDP plan-1 C2A 0.020
TDP plan-1 "N4'" 0.020
TDP plan-1 C35 0.020
TDP plan-1 "H6'" 0.020
TDP plan-1 "H4'2" 0.020
TDP plan-1 "H4'1" 0.020
TDP plan-2 "N4'" 0.020
TDP plan-2 "C4'" 0.020
TDP plan-2 "H4'1" 0.020
TDP plan-2 "H4'2" 0.020
TDP plan-3 N3 0.020
TDP plan-3 C35 0.020
TDP plan-3 C2 0.020
TDP plan-3 C4 0.020
TDP plan-3 S1 0.020
TDP plan-3 C5 0.020
TDP plan-3 H2 0.020
TDP plan-3 C5A 0.020
TDP plan-3 C4A 0.020
# ------------------------------------------------------
|
