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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
TPP TPP 'THIAMINE DIPHOSPHATE ' non-polymer 42 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TPP
#
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
TPP O3B O OP -0.666 0.000 0.000 0.000
TPP PB P P 0.000 -0.924 1.065 -0.548
TPP O1B O OP -0.666 -0.638 1.276 -2.018
TPP O2B O OP -0.666 -0.700 2.361 0.201
TPP O3A O O2 0.000 -2.453 0.597 -0.360
TPP PA P P 0.000 -3.845 1.021 -1.048
TPP O1A O OP -0.500 -3.872 2.490 -1.246
TPP O2A O OP -0.500 -3.976 0.343 -2.361
TPP O7 O O2 0.000 -5.069 0.586 -0.097
TPP C7 C CH2 0.000 -6.431 0.918 -0.378
TPP H71 H H 0.000 -6.718 0.488 -1.340
TPP H72 H H 0.000 -6.539 2.003 -0.419
TPP C6 C CH2 0.000 -7.331 0.354 0.723
TPP H61 H H 0.000 -7.043 0.785 1.684
TPP H62 H H 0.000 -7.220 -0.731 0.764
TPP C5 C CR5 0.000 -8.766 0.703 0.424
TPP S1 S S2 0.000 -9.612 2.155 0.956
TPP C2 C CR15 0.000 -11.033 1.626 0.165
TPP H2 H H 0.000 -11.971 2.168 0.148
TPP C4 C CR5 0.000 -9.625 -0.038 -0.283
TPP CM4 C CH3 0.000 -9.248 -1.362 -0.895
TPP HM43 H H 0.000 -8.578 -1.870 -0.250
TPP HM42 H H 0.000 -10.119 -1.949 -1.032
TPP HM41 H H 0.000 -8.781 -1.199 -1.831
TPP N3 N NR5 1.000 -10.827 0.488 -0.408
TPP "C7'" C CH2 0.000 -11.885 -0.191 -1.159
TPP "H7'1" H H 0.000 -11.442 -0.757 -1.981
TPP "H7'2" H H 0.000 -12.579 0.550 -1.561
TPP "C5'" C CR6 0.000 -12.627 -1.131 -0.242
TPP "C6'" C CR16 0.000 -12.328 -2.478 -0.217
TPP "H6'" H H 0.000 -11.552 -2.880 -0.857
TPP "N1'" N NRD6 0.000 -13.001 -3.274 0.601
TPP "C4'" C CR6 0.000 -13.635 -0.659 0.602
TPP "N4'" N NH2 0.000 -13.971 0.685 0.614
TPP HN42 H H 0.000 -13.490 1.343 0.009
TPP HN41 H H 0.000 -14.703 1.028 1.229
TPP "N3'" N NRD6 0.000 -14.265 -1.521 1.395
TPP "C2'" C CR6 0.000 -13.947 -2.799 1.386
TPP CM2 C CH3 0.000 -14.685 -3.743 2.300
TPP HM23 H H 0.000 -15.670 -3.387 2.455
TPP HM22 H H 0.000 -14.723 -4.705 1.858
TPP HM21 H H 0.000 -14.181 -3.801 3.229
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
TPP O3B n/a PB START
TPP PB O3B O3A .
TPP O1B PB . .
TPP O2B PB . .
TPP O3A PB PA .
TPP PA O3A O7 .
TPP O1A PA . .
TPP O2A PA . .
TPP O7 PA C7 .
TPP C7 O7 C6 .
TPP H71 C7 . .
TPP H72 C7 . .
TPP C6 C7 C5 .
TPP H61 C6 . .
TPP H62 C6 . .
TPP C5 C6 C4 .
TPP S1 C5 C2 .
TPP C2 S1 H2 .
TPP H2 C2 . .
TPP C4 C5 N3 .
TPP CM4 C4 HM41 .
TPP HM43 CM4 . .
TPP HM42 CM4 . .
TPP HM41 CM4 . .
TPP N3 C4 "C7'" .
TPP "C7'" N3 "C5'" .
TPP "H7'1" "C7'" . .
TPP "H7'2" "C7'" . .
TPP "C5'" "C7'" "C4'" .
TPP "C6'" "C5'" "N1'" .
TPP "H6'" "C6'" . .
TPP "N1'" "C6'" . .
TPP "C4'" "C5'" "N3'" .
TPP "N4'" "C4'" HN41 .
TPP HN42 "N4'" . .
TPP HN41 "N4'" . .
TPP "N3'" "C4'" "C2'" .
TPP "C2'" "N3'" CM2 .
TPP CM2 "C2'" HM21 .
TPP HM23 CM2 . .
TPP HM22 CM2 . .
TPP HM21 CM2 . END
TPP "N1'" "C2'" . ADD
TPP 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
TPP "N1'" "C2'" double 1.350 0.020
TPP "N1'" "C6'" single 1.337 0.020
TPP CM2 "C2'" single 1.506 0.020
TPP "C2'" "N3'" single 1.350 0.020
TPP HM21 CM2 single 1.059 0.020
TPP HM22 CM2 single 1.059 0.020
TPP HM23 CM2 single 1.059 0.020
TPP "N3'" "C4'" double 1.350 0.020
TPP "N4'" "C4'" single 1.355 0.020
TPP "C4'" "C5'" single 1.487 0.020
TPP HN41 "N4'" single 1.010 0.020
TPP HN42 "N4'" single 1.010 0.020
TPP "C6'" "C5'" double 1.390 0.020
TPP "C5'" "C7'" single 1.511 0.020
TPP "H6'" "C6'" single 1.083 0.020
TPP "C7'" N3 single 1.462 0.020
TPP "H7'1" "C7'" single 1.092 0.020
TPP "H7'2" "C7'" single 1.092 0.020
TPP N3 C2 double 1.337 0.020
TPP N3 C4 single 1.337 0.020
TPP C2 S1 single 1.745 0.020
TPP H2 C2 single 1.083 0.020
TPP S1 C5 single 1.745 0.020
TPP C4 C5 double 1.490 0.020
TPP C5 C6 single 1.510 0.020
TPP CM4 C4 single 1.506 0.020
TPP HM41 CM4 single 1.059 0.020
TPP HM42 CM4 single 1.059 0.020
TPP HM43 CM4 single 1.059 0.020
TPP C6 C7 single 1.524 0.020
TPP H61 C6 single 1.092 0.020
TPP H62 C6 single 1.092 0.020
TPP C7 O7 single 1.426 0.020
TPP H71 C7 single 1.092 0.020
TPP H72 C7 single 1.092 0.020
TPP O7 PA single 1.610 0.020
TPP O1A PA deloc 1.510 0.020
TPP O2A PA deloc 1.510 0.020
TPP PA O3A single 1.610 0.020
TPP O3A PB single 1.610 0.020
TPP O1B PB deloc 1.510 0.020
TPP O2B PB deloc 1.510 0.020
TPP PB O3B 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
TPP O3B PB O1B 119.900 3.000
TPP O3B PB O2B 119.900 3.000
TPP O3B PB O3A 108.200 3.000
TPP O1B PB O2B 119.900 3.000
TPP O1B PB O3A 108.200 3.000
TPP O2B PB O3A 108.200 3.000
TPP PB O3A PA 120.500 3.000
TPP O3A PA O1A 108.200 3.000
TPP O3A PA O2A 108.200 3.000
TPP O3A PA O7 102.600 3.000
TPP O1A PA O2A 119.900 3.000
TPP O1A PA O7 108.200 3.000
TPP O2A PA O7 108.200 3.000
TPP PA O7 C7 120.500 3.000
TPP O7 C7 H71 109.470 3.000
TPP O7 C7 H72 109.470 3.000
TPP O7 C7 C6 109.470 3.000
TPP H71 C7 H72 107.900 3.000
TPP H71 C7 C6 109.470 3.000
TPP H72 C7 C6 109.470 3.000
TPP C7 C6 H61 109.470 3.000
TPP C7 C6 H62 109.470 3.000
TPP C7 C6 C5 109.470 3.000
TPP H61 C6 H62 107.900 3.000
TPP H61 C6 C5 109.470 3.000
TPP H62 C6 C5 109.470 3.000
TPP C6 C5 S1 108.000 3.000
TPP C6 C5 C4 126.000 3.000
TPP S1 C5 C4 108.000 3.000
TPP C5 S1 C2 90.278 3.000
TPP S1 C2 H2 108.000 3.000
TPP S1 C2 N3 108.000 3.000
TPP H2 C2 N3 126.000 3.000
TPP C5 C4 CM4 126.000 3.000
TPP C5 C4 N3 108.000 3.000
TPP CM4 C4 N3 126.000 3.000
TPP C4 CM4 HM43 109.470 3.000
TPP C4 CM4 HM42 109.470 3.000
TPP C4 CM4 HM41 109.470 3.000
TPP HM43 CM4 HM42 109.470 3.000
TPP HM43 CM4 HM41 109.470 3.000
TPP HM42 CM4 HM41 109.470 3.000
TPP C4 N3 "C7'" 126.000 3.000
TPP C4 N3 C2 108.000 3.000
TPP "C7'" N3 C2 126.000 3.000
TPP N3 "C7'" "H7'1" 109.500 3.000
TPP N3 "C7'" "H7'2" 109.500 3.000
TPP N3 "C7'" "C5'" 109.500 3.000
TPP "H7'1" "C7'" "H7'2" 107.900 3.000
TPP "H7'1" "C7'" "C5'" 109.470 3.000
TPP "H7'2" "C7'" "C5'" 109.470 3.000
TPP "C7'" "C5'" "C6'" 120.000 3.000
TPP "C7'" "C5'" "C4'" 120.000 3.000
TPP "C6'" "C5'" "C4'" 120.000 3.000
TPP "C5'" "C6'" "H6'" 120.000 3.000
TPP "C5'" "C6'" "N1'" 120.000 3.000
TPP "H6'" "C6'" "N1'" 120.000 3.000
TPP "C6'" "N1'" "C2'" 120.000 3.000
TPP "C5'" "C4'" "N4'" 120.000 3.000
TPP "C5'" "C4'" "N3'" 120.000 3.000
TPP "N4'" "C4'" "N3'" 120.000 3.000
TPP "C4'" "N4'" HN42 120.000 3.000
TPP "C4'" "N4'" HN41 120.000 3.000
TPP HN42 "N4'" HN41 120.000 3.000
TPP "C4'" "N3'" "C2'" 120.000 3.000
TPP "N3'" "C2'" CM2 120.000 3.000
TPP "N3'" "C2'" "N1'" 120.000 3.000
TPP CM2 "C2'" "N1'" 120.000 3.000
TPP "C2'" CM2 HM23 109.470 3.000
TPP "C2'" CM2 HM22 109.470 3.000
TPP "C2'" CM2 HM21 109.470 3.000
TPP HM23 CM2 HM22 109.470 3.000
TPP HM23 CM2 HM21 109.470 3.000
TPP HM22 CM2 HM21 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
TPP var_1 O3B PB O3A PA -159.992 20.000 1
TPP var_2 PB O3A PA O7 -160.044 20.000 1
TPP var_3 O3A PA O7 C7 174.932 20.000 1
TPP var_4 PA O7 C7 C6 -179.986 20.000 1
TPP var_5 O7 C7 C6 C5 -179.939 20.000 3
TPP var_6 C7 C6 C5 C4 90.380 20.000 2
TPP CONST_1 C6 C5 S1 C2 180.000 0.000 0
TPP CONST_2 C5 S1 C2 N3 0.000 0.000 0
TPP CONST_3 C6 C5 C4 N3 180.000 0.000 0
TPP var_7 C5 C4 CM4 HM41 -84.156 20.000 1
TPP CONST_4 C5 C4 N3 "C7'" 180.000 0.000 0
TPP CONST_5 C4 N3 C2 S1 0.000 0.000 0
TPP var_8 C4 N3 "C7'" "C5'" 87.760 20.000 1
TPP var_9 N3 "C7'" "C5'" "C4'" 81.752 20.000 2
TPP CONST_6 "C7'" "C5'" "C6'" "N1'" 180.000 0.000 0
TPP CONST_7 "C5'" "C6'" "N1'" "C2'" 0.000 0.000 0
TPP CONST_8 "C6'" "N1'" "C2'" "N3'" 0.000 0.000 0
TPP CONST_9 "C7'" "C5'" "C4'" "N3'" 180.000 0.000 0
TPP CONST_10 "C5'" "C4'" "N4'" HN41 -179.954 0.000 0
TPP CONST_11 "C5'" "C4'" "N3'" "C2'" 0.000 0.000 0
TPP CONST_12 "C4'" "N3'" "C2'" CM2 180.000 0.000 0
TPP var_10 "N3'" "C2'" CM2 HM21 -89.984 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
TPP plan-1 "N1'" 0.020
TPP plan-1 "C2'" 0.020
TPP plan-1 "C6'" 0.020
TPP plan-1 "N3'" 0.020
TPP plan-1 "C4'" 0.020
TPP plan-1 "C5'" 0.020
TPP plan-1 CM2 0.020
TPP plan-1 "N4'" 0.020
TPP plan-1 "C7'" 0.020
TPP plan-1 "H6'" 0.020
TPP plan-1 HN42 0.020
TPP plan-1 HN41 0.020
TPP plan-2 "N4'" 0.020
TPP plan-2 "C4'" 0.020
TPP plan-2 HN41 0.020
TPP plan-2 HN42 0.020
TPP plan-3 N3 0.020
TPP plan-3 "C7'" 0.020
TPP plan-3 C2 0.020
TPP plan-3 C4 0.020
TPP plan-3 S1 0.020
TPP plan-3 C5 0.020
TPP plan-3 H2 0.020
TPP plan-3 C6 0.020
TPP plan-3 CM4 0.020
# ------------------------------------------------------
|
