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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
TTI TTI '. ' non-polymer 32 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TTI
#
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
TTI TE5 TE TE 0.000 0.000 0.000 0.000
TTI C5 C CR6 0.000 -1.803 0.196 -0.638
TTI C4 C CR6 0.000 -2.155 -0.142 -1.956
TTI O4 O O 0.000 -1.304 -0.569 -2.718
TTI N3 N NR16 0.000 -3.418 0.003 -2.384
TTI HN3 H H 0.000 -3.633 -0.259 -3.367
TTI C2 C CR6 0.000 -4.418 0.463 -1.622
TTI O2 O O 0.000 -5.526 0.552 -2.113
TTI C6 C CH2 0.000 -2.908 0.721 0.259
TTI H6 H H 0.000 -2.575 1.707 0.592
TTI H6A H H 0.000 -2.943 0.043 1.114
TTI N1 N NR6 0.000 -4.249 0.830 -0.339
TTI "C1'" C CH1 0.000 -5.378 1.332 0.448
TTI "H1'" H H 0.000 -5.069 1.516 1.487
TTI "O4'" O O2 0.000 -6.477 0.395 0.408
TTI "C4'" C CH1 0.000 -7.647 1.165 0.758
TTI "H4'" H H 0.000 -7.691 1.323 1.844
TTI "C3'" C CH1 0.000 -7.466 2.514 0.025
TTI "H3'" H H 0.000 -7.987 2.500 -0.943
TTI "O3'" O OH1 0.000 -7.942 3.591 0.834
TTI "HO3'" H H 0.000 -7.766 4.430 0.388
TTI "C2'" C CH2 0.000 -5.940 2.626 -0.184
TTI "H2'A" H H 0.000 -5.519 3.495 0.327
TTI "H2'" H H 0.000 -5.672 2.662 -1.242
TTI "C5'" C CH2 0.000 -8.915 0.460 0.270
TTI "H5'" H H 0.000 -8.802 0.196 -0.783
TTI "H5'A" H H 0.000 -9.770 1.128 0.387
TTI "O5'" O O2 0.000 -9.125 -0.725 1.040
TTI P P P 0.000 -10.371 -1.717 0.799
TTI O3P O OP -0.666 -10.254 -2.348 -0.571
TTI O1P O OP -0.666 -11.663 -0.934 0.885
TTI O2P O OP -0.666 -10.365 -2.799 1.856
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
TTI TE5 n/a C5 START
TTI C5 TE5 C6 .
TTI C4 C5 N3 .
TTI O4 C4 . .
TTI N3 C4 C2 .
TTI HN3 N3 . .
TTI C2 N3 O2 .
TTI O2 C2 . .
TTI C6 C5 N1 .
TTI H6 C6 . .
TTI H6A C6 . .
TTI N1 C6 "C1'" .
TTI "C1'" N1 "O4'" .
TTI "H1'" "C1'" . .
TTI "O4'" "C1'" "C4'" .
TTI "C4'" "O4'" "C5'" .
TTI "H4'" "C4'" . .
TTI "C3'" "C4'" "C2'" .
TTI "H3'" "C3'" . .
TTI "O3'" "C3'" "HO3'" .
TTI "HO3'" "O3'" . .
TTI "C2'" "C3'" "H2'" .
TTI "H2'A" "C2'" . .
TTI "H2'" "C2'" . .
TTI "C5'" "C4'" "O5'" .
TTI "H5'" "C5'" . .
TTI "H5'A" "C5'" . .
TTI "O5'" "C5'" P .
TTI P "O5'" O2P .
TTI O3P P . .
TTI O1P P . .
TTI O2P P . END
TTI N1 C2 . ADD
TTI "C1'" "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
TTI O3P P deloc 1.510 0.020
TTI N1 C2 single 1.410 0.020
TTI N1 C6 single 1.465 0.020
TTI "C1'" N1 single 1.465 0.020
TTI C2 N3 single 1.337 0.020
TTI O2 C2 double 1.250 0.020
TTI N3 C4 single 1.337 0.020
TTI HN3 N3 single 1.040 0.020
TTI O4 C4 double 1.250 0.020
TTI C4 C5 single 1.487 0.020
TTI C5 TE5 double 1.995 0.020
TTI C6 C5 single 1.511 0.020
TTI H6 C6 single 1.092 0.020
TTI H6A C6 single 1.092 0.020
TTI "O4'" "C1'" single 1.426 0.020
TTI "C1'" "C2'" single 1.524 0.020
TTI "H1'" "C1'" single 1.099 0.020
TTI "C2'" "C3'" single 1.524 0.020
TTI "H2'" "C2'" single 1.092 0.020
TTI "H2'A" "C2'" single 1.092 0.020
TTI "C3'" "C4'" single 1.524 0.020
TTI "O3'" "C3'" single 1.432 0.020
TTI "H3'" "C3'" single 1.099 0.020
TTI "HO3'" "O3'" single 0.967 0.020
TTI "C4'" "O4'" single 1.426 0.020
TTI "C5'" "C4'" single 1.524 0.020
TTI "H4'" "C4'" single 1.099 0.020
TTI "O5'" "C5'" single 1.426 0.020
TTI "H5'" "C5'" single 1.092 0.020
TTI "H5'A" "C5'" single 1.092 0.020
TTI P "O5'" single 1.610 0.020
TTI O1P P deloc 1.510 0.020
TTI O2P P 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
TTI TE5 C5 C4 120.000 3.000
TTI TE5 C5 C6 120.000 3.000
TTI C4 C5 C6 120.000 3.000
TTI C5 C4 O4 120.000 3.000
TTI C5 C4 N3 120.000 3.000
TTI O4 C4 N3 120.000 3.000
TTI C4 N3 HN3 120.000 3.000
TTI C4 N3 C2 120.000 3.000
TTI HN3 N3 C2 120.000 3.000
TTI N3 C2 O2 120.000 3.000
TTI N3 C2 N1 120.000 3.000
TTI O2 C2 N1 120.000 3.000
TTI C5 C6 H6 109.470 3.000
TTI C5 C6 H6A 109.470 3.000
TTI C5 C6 N1 109.500 3.000
TTI H6 C6 H6A 107.900 3.000
TTI H6 C6 N1 109.470 3.000
TTI H6A C6 N1 109.470 3.000
TTI C6 N1 "C1'" 120.000 3.000
TTI C6 N1 C2 120.000 3.000
TTI "C1'" N1 C2 120.000 3.000
TTI N1 "C1'" "H1'" 109.470 3.000
TTI N1 "C1'" "O4'" 109.470 3.000
TTI N1 "C1'" "C2'" 109.470 3.000
TTI "H1'" "C1'" "O4'" 109.470 3.000
TTI "H1'" "C1'" "C2'" 108.340 3.000
TTI "O4'" "C1'" "C2'" 109.470 3.000
TTI "C1'" "O4'" "C4'" 111.800 3.000
TTI "O4'" "C4'" "H4'" 109.470 3.000
TTI "O4'" "C4'" "C3'" 109.470 3.000
TTI "O4'" "C4'" "C5'" 109.470 3.000
TTI "H4'" "C4'" "C3'" 108.340 3.000
TTI "H4'" "C4'" "C5'" 108.340 3.000
TTI "C3'" "C4'" "C5'" 111.000 3.000
TTI "C4'" "C3'" "H3'" 108.340 3.000
TTI "C4'" "C3'" "O3'" 109.470 3.000
TTI "C4'" "C3'" "C2'" 111.000 3.000
TTI "H3'" "C3'" "O3'" 109.470 3.000
TTI "H3'" "C3'" "C2'" 108.340 3.000
TTI "O3'" "C3'" "C2'" 109.470 3.000
TTI "C3'" "O3'" "HO3'" 109.470 3.000
TTI "C3'" "C2'" "H2'A" 109.470 3.000
TTI "C3'" "C2'" "H2'" 109.470 3.000
TTI "C3'" "C2'" "C1'" 111.000 3.000
TTI "H2'A" "C2'" "H2'" 107.900 3.000
TTI "H2'A" "C2'" "C1'" 109.470 3.000
TTI "H2'" "C2'" "C1'" 109.470 3.000
TTI "C4'" "C5'" "H5'" 109.470 3.000
TTI "C4'" "C5'" "H5'A" 109.470 3.000
TTI "C4'" "C5'" "O5'" 109.470 3.000
TTI "H5'" "C5'" "H5'A" 107.900 3.000
TTI "H5'" "C5'" "O5'" 109.470 3.000
TTI "H5'A" "C5'" "O5'" 109.470 3.000
TTI "C5'" "O5'" P 120.500 3.000
TTI "O5'" P O3P 108.200 3.000
TTI "O5'" P O1P 108.200 3.000
TTI "O5'" P O2P 108.200 3.000
TTI O3P P O1P 119.900 3.000
TTI O3P P O2P 119.900 3.000
TTI O1P P O2P 119.900 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
TTI CONST_1 TE5 C5 C4 N3 180.000 0.000 0
TTI CONST_2 C5 C4 N3 C2 0.000 0.000 0
TTI CONST_3 C4 N3 C2 O2 180.000 0.000 0
TTI CONST_4 TE5 C5 C6 N1 180.000 0.000 0
TTI CONST_5 C5 C6 N1 "C1'" 180.000 0.000 0
TTI CONST_6 C6 N1 C2 N3 0.000 0.000 0
TTI var_1 C6 N1 "C1'" "O4'" -126.423 20.000 1
TTI var_2 N1 "C1'" "C2'" "C3'" 150.000 20.000 3
TTI var_3 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
TTI var_4 "C1'" "O4'" "C4'" "C5'" 150.000 20.000 1
TTI var_5 "O4'" "C4'" "C3'" "C2'" -30.000 20.000 3
TTI var_6 "C4'" "C3'" "O3'" "HO3'" 176.138 20.000 1
TTI var_7 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
TTI var_8 "O4'" "C4'" "C5'" "O5'" 69.594 20.000 3
TTI var_9 "C4'" "C5'" "O5'" P -179.988 20.000 1
TTI var_10 "C5'" "O5'" P O2P -174.991 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
TTI chir_01 "C1'" N1 "C2'" "O4'" negativ
TTI chir_02 "C3'" "C2'" "O3'" "C4'" positiv
TTI chir_03 "C4'" "C3'" "O4'" "C5'" 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
TTI plan-1 N1 0.020
TTI plan-1 C2 0.020
TTI plan-1 C6 0.020
TTI plan-1 "C1'" 0.020
TTI plan-1 N3 0.020
TTI plan-1 C4 0.020
TTI plan-1 C5 0.020
TTI plan-1 O2 0.020
TTI plan-1 HN3 0.020
TTI plan-1 O4 0.020
TTI plan-1 TE5 0.020
# ------------------------------------------------------
|
