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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
TSF TSF '"3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8' non-polymer 55 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TSF
#
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
TSF O1 O O 0.000 0.000 0.000 0.000
TSF C2 C CR6 0.000 -1.197 -0.088 -0.199
TSF N3 N NR16 0.000 -1.874 0.991 -0.632
TSF H3 H H 0.000 -1.370 1.886 -0.793
TSF C4 C CR6 0.000 -3.203 0.922 -0.858
TSF O2 O O 0.000 -3.812 1.902 -1.249
TSF N1 N NR16 0.000 -1.817 -1.263 0.015
TSF H1 H H 0.000 -1.272 -2.083 0.349
TSF C8 C CR56 0.000 -3.170 -1.383 -0.204
TSF C9 C CR56 0.000 -3.876 -0.297 -0.644
TSF N7 N NR5 0.000 -4.051 -2.428 -0.084
TSF C10 C CH2 0.000 -3.713 -3.783 0.355
TSF H101 H H 0.000 -4.573 -4.226 0.862
TSF H102 H H 0.000 -2.868 -3.740 1.046
TSF C11 C CH1 0.000 -3.339 -4.635 -0.859
TSF H11 H H 0.000 -4.157 -4.605 -1.594
TSF C12 C CH1 0.000 -3.107 -6.081 -0.417
TSF H12 H H 0.000 -4.049 -6.505 -0.042
TSF C13 C CH1 0.000 -2.613 -6.906 -1.607
TSF H13 H H 0.000 -1.672 -6.482 -1.982
TSF C14 C CH2 0.000 -2.380 -8.352 -1.163
TSF H141 H H 0.000 -3.333 -8.801 -0.874
TSF H142 H H 0.000 -1.699 -8.365 -0.310
TSF O26 O OH1 0.000 -1.810 -9.095 -2.242
TSF H26 H H 0.000 -1.664 -10.008 -1.962
TSF O23 O OH1 0.000 -3.595 -6.879 -2.645
TSF H23 H H 0.000 -4.423 -7.251 -2.314
TSF O21 O OH1 0.000 -2.126 -6.109 0.622
TSF H21 H H 0.000 -1.297 -5.735 0.293
TSF O19 O OH1 0.000 -2.146 -4.121 -1.454
TSF H19 H H 0.000 -1.427 -4.148 -0.807
TSF C6 C CR5 0.000 -5.280 -2.000 -0.432
TSF O4 O O 0.000 -6.291 -2.677 -0.431
TSF N5 N NR5 0.000 -5.209 -0.699 -0.780
TSF C15 C CH2 0.000 -6.325 0.141 -1.221
TSF H151 H H 0.000 -7.067 -0.478 -1.731
TSF H152 H H 0.000 -5.956 0.905 -1.909
TSF C16 C CH2 0.000 -6.968 0.813 -0.007
TSF H161 H H 0.000 -6.225 1.430 0.502
TSF H162 H H 0.000 -7.335 0.047 0.680
TSF C17 C CH2 0.000 -8.134 1.690 -0.466
TSF H171 H H 0.000 -8.875 1.072 -0.976
TSF H172 H H 0.000 -7.765 2.454 -1.154
TSF C18 C CH2 0.000 -8.777 2.362 0.748
TSF H181 H H 0.000 -8.033 2.980 1.257
TSF H182 H H 0.000 -9.144 1.597 1.435
TSF C19 C CT 0.000 -9.943 3.240 0.289
TSF F1 F F 0.000 -10.893 2.449 -0.363
TSF F2 F F 0.000 -9.470 4.220 -0.591
TSF P P P 0.000 -10.708 4.041 1.736
TSF O2P O O 0.000 -11.836 4.890 1.291
TSF O1P O OH1 0.000 -9.614 4.953 2.486
TSF H1P H H 0.000 -9.861 5.450 3.279
TSF O3P O OH1 0.000 -11.252 2.914 2.748
TSF H3P H H 0.000 -10.639 2.273 3.133
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
TSF O1 n/a C2 START
TSF C2 O1 N1 .
TSF N3 C2 C4 .
TSF H3 N3 . .
TSF C4 N3 O2 .
TSF O2 C4 . .
TSF N1 C2 C8 .
TSF H1 N1 . .
TSF C8 N1 N7 .
TSF C9 C8 . .
TSF N7 C8 C6 .
TSF C10 N7 C11 .
TSF H101 C10 . .
TSF H102 C10 . .
TSF C11 C10 O19 .
TSF H11 C11 . .
TSF C12 C11 O21 .
TSF H12 C12 . .
TSF C13 C12 O23 .
TSF H13 C13 . .
TSF C14 C13 O26 .
TSF H141 C14 . .
TSF H142 C14 . .
TSF O26 C14 H26 .
TSF H26 O26 . .
TSF O23 C13 H23 .
TSF H23 O23 . .
TSF O21 C12 H21 .
TSF H21 O21 . .
TSF O19 C11 H19 .
TSF H19 O19 . .
TSF C6 N7 N5 .
TSF O4 C6 . .
TSF N5 C6 C15 .
TSF C15 N5 C16 .
TSF H151 C15 . .
TSF H152 C15 . .
TSF C16 C15 C17 .
TSF H161 C16 . .
TSF H162 C16 . .
TSF C17 C16 C18 .
TSF H171 C17 . .
TSF H172 C17 . .
TSF C18 C17 C19 .
TSF H181 C18 . .
TSF H182 C18 . .
TSF C19 C18 P .
TSF F1 C19 . .
TSF F2 C19 . .
TSF P C19 O3P .
TSF O2P P . .
TSF O1P P H1P .
TSF H1P O1P . .
TSF O3P P H3P .
TSF H3P O3P . END
TSF N5 C9 . ADD
TSF C9 C4 . 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
TSF O2P P double 1.480 0.020
TSF O3P P single 1.610 0.020
TSF O1P P single 1.610 0.020
TSF P C19 single 1.812 0.020
TSF H3P O3P single 0.967 0.020
TSF H1P O1P single 0.967 0.020
TSF F1 C19 single 1.320 0.020
TSF F2 C19 single 1.320 0.020
TSF C19 C18 single 1.524 0.020
TSF C18 C17 single 1.524 0.020
TSF H181 C18 single 1.092 0.020
TSF H182 C18 single 1.092 0.020
TSF C17 C16 single 1.524 0.020
TSF H171 C17 single 1.092 0.020
TSF H172 C17 single 1.092 0.020
TSF C16 C15 single 1.524 0.020
TSF H161 C16 single 1.092 0.020
TSF H162 C16 single 1.092 0.020
TSF C15 N5 single 1.462 0.020
TSF H151 C15 single 1.092 0.020
TSF H152 C15 single 1.092 0.020
TSF N5 C9 single 1.337 0.020
TSF N5 C6 single 1.337 0.020
TSF C9 C4 single 1.490 0.020
TSF C9 C8 double 1.490 0.020
TSF O2 C4 double 1.250 0.020
TSF C4 N3 single 1.337 0.020
TSF N3 C2 single 1.337 0.020
TSF H3 N3 single 1.040 0.020
TSF O4 C6 double 1.285 0.020
TSF C6 N7 single 1.337 0.020
TSF N7 C8 single 1.337 0.020
TSF C10 N7 single 1.462 0.020
TSF C8 N1 single 1.337 0.020
TSF N1 C2 single 1.337 0.020
TSF H1 N1 single 1.040 0.020
TSF C2 O1 double 1.250 0.020
TSF C11 C10 single 1.524 0.020
TSF H101 C10 single 1.092 0.020
TSF H102 C10 single 1.092 0.020
TSF O19 C11 single 1.432 0.020
TSF C12 C11 single 1.524 0.020
TSF H11 C11 single 1.099 0.020
TSF H19 O19 single 0.967 0.020
TSF O21 C12 single 1.432 0.020
TSF C13 C12 single 1.524 0.020
TSF H12 C12 single 1.099 0.020
TSF H21 O21 single 0.967 0.020
TSF O23 C13 single 1.432 0.020
TSF C14 C13 single 1.524 0.020
TSF H13 C13 single 1.099 0.020
TSF H23 O23 single 0.967 0.020
TSF O26 C14 single 1.432 0.020
TSF H141 C14 single 1.092 0.020
TSF H142 C14 single 1.092 0.020
TSF H26 O26 single 0.967 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
TSF O1 C2 N3 120.000 3.000
TSF O1 C2 N1 120.000 3.000
TSF N3 C2 N1 120.000 3.000
TSF C2 N3 H3 120.000 3.000
TSF C2 N3 C4 120.000 3.000
TSF H3 N3 C4 120.000 3.000
TSF N3 C4 O2 120.000 3.000
TSF N3 C4 C9 120.000 3.000
TSF O2 C4 C9 120.000 3.000
TSF C2 N1 H1 120.000 3.000
TSF C2 N1 C8 120.000 3.000
TSF H1 N1 C8 120.000 3.000
TSF N1 C8 C9 120.000 3.000
TSF N1 C8 N7 132.000 3.000
TSF C9 C8 N7 108.000 3.000
TSF C8 C9 N5 108.000 3.000
TSF C8 C9 C4 120.000 3.000
TSF N5 C9 C4 120.000 3.000
TSF C8 N7 C10 126.000 3.000
TSF C8 N7 C6 108.000 3.000
TSF C10 N7 C6 126.000 3.000
TSF N7 C10 H101 109.500 3.000
TSF N7 C10 H102 109.500 3.000
TSF N7 C10 C11 109.500 3.000
TSF H101 C10 H102 107.900 3.000
TSF H101 C10 C11 109.470 3.000
TSF H102 C10 C11 109.470 3.000
TSF C10 C11 H11 108.340 3.000
TSF C10 C11 C12 111.000 3.000
TSF C10 C11 O19 109.470 3.000
TSF H11 C11 C12 108.340 3.000
TSF H11 C11 O19 109.470 3.000
TSF C12 C11 O19 109.470 3.000
TSF C11 C12 H12 108.340 3.000
TSF C11 C12 C13 111.000 3.000
TSF C11 C12 O21 109.470 3.000
TSF H12 C12 C13 108.340 3.000
TSF H12 C12 O21 109.470 3.000
TSF C13 C12 O21 109.470 3.000
TSF C12 C13 H13 108.340 3.000
TSF C12 C13 C14 111.000 3.000
TSF C12 C13 O23 109.470 3.000
TSF H13 C13 C14 108.340 3.000
TSF H13 C13 O23 109.470 3.000
TSF C14 C13 O23 109.470 3.000
TSF C13 C14 H141 109.470 3.000
TSF C13 C14 H142 109.470 3.000
TSF C13 C14 O26 109.470 3.000
TSF H141 C14 H142 107.900 3.000
TSF H141 C14 O26 109.470 3.000
TSF H142 C14 O26 109.470 3.000
TSF C14 O26 H26 109.470 3.000
TSF C13 O23 H23 109.470 3.000
TSF C12 O21 H21 109.470 3.000
TSF C11 O19 H19 109.470 3.000
TSF N7 C6 O4 108.000 3.000
TSF N7 C6 N5 108.000 3.000
TSF O4 C6 N5 108.000 3.000
TSF C6 N5 C15 126.000 3.000
TSF C6 N5 C9 108.000 3.000
TSF C15 N5 C9 126.000 3.000
TSF N5 C15 H151 109.500 3.000
TSF N5 C15 H152 109.500 3.000
TSF N5 C15 C16 109.500 3.000
TSF H151 C15 H152 107.900 3.000
TSF H151 C15 C16 109.470 3.000
TSF H152 C15 C16 109.470 3.000
TSF C15 C16 H161 109.470 3.000
TSF C15 C16 H162 109.470 3.000
TSF C15 C16 C17 111.000 3.000
TSF H161 C16 H162 107.900 3.000
TSF H161 C16 C17 109.470 3.000
TSF H162 C16 C17 109.470 3.000
TSF C16 C17 H171 109.470 3.000
TSF C16 C17 H172 109.470 3.000
TSF C16 C17 C18 111.000 3.000
TSF H171 C17 H172 107.900 3.000
TSF H171 C17 C18 109.470 3.000
TSF H172 C17 C18 109.470 3.000
TSF C17 C18 H181 109.470 3.000
TSF C17 C18 H182 109.470 3.000
TSF C17 C18 C19 111.000 3.000
TSF H181 C18 H182 107.900 3.000
TSF H181 C18 C19 109.470 3.000
TSF H182 C18 C19 109.470 3.000
TSF C18 C19 F1 109.470 3.000
TSF C18 C19 F2 109.470 3.000
TSF C18 C19 P 109.500 3.000
TSF F1 C19 F2 109.470 3.000
TSF F1 C19 P 109.500 3.000
TSF F2 C19 P 109.500 3.000
TSF C19 P O2P 109.500 3.000
TSF C19 P O1P 109.500 3.000
TSF C19 P O3P 109.500 3.000
TSF O2P P O1P 109.500 3.000
TSF O2P P O3P 109.500 3.000
TSF O1P P O3P 109.500 3.000
TSF P O1P H1P 120.000 3.000
TSF P O3P H3P 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
TSF CONST_1 O1 C2 N3 C4 180.000 0.000 0
TSF CONST_2 C2 N3 C4 O2 180.000 0.000 0
TSF CONST_3 O1 C2 N1 C8 180.000 0.000 0
TSF CONST_4 C2 N1 C8 N7 180.000 0.000 0
TSF CONST_5 N1 C8 C9 N5 180.000 0.000 0
TSF CONST_6 C8 C9 C4 N3 0.000 0.000 0
TSF CONST_7 N1 C8 N7 C6 180.000 0.000 0
TSF var_1 C8 N7 C10 C11 -90.282 20.000 1
TSF var_2 N7 C10 C11 O19 64.953 20.000 3
TSF var_3 C10 C11 C12 O21 -54.984 20.000 3
TSF var_4 C11 C12 C13 O23 -60.005 20.000 3
TSF var_5 C12 C13 C14 O26 -174.991 20.000 3
TSF var_6 C13 C14 O26 H26 -179.970 20.000 1
TSF var_7 C12 C13 O23 H23 -59.961 20.000 1
TSF var_8 C11 C12 O21 H21 -59.999 20.000 1
TSF var_9 C10 C11 O19 H19 60.023 20.000 1
TSF CONST_8 C8 N7 C6 N5 0.000 0.000 0
TSF CONST_9 N7 C6 N5 C15 180.000 0.000 0
TSF CONST_10 C6 N5 C9 C8 0.000 0.000 0
TSF var_10 C6 N5 C15 C16 90.007 20.000 1
TSF var_11 N5 C15 C16 C17 179.998 20.000 3
TSF var_12 C15 C16 C17 C18 180.000 20.000 3
TSF var_13 C16 C17 C18 C19 180.000 20.000 3
TSF var_14 C17 C18 C19 P -179.982 20.000 1
TSF var_15 C18 C19 P O3P -60.028 20.000 1
TSF var_16 C19 P O1P H1P 179.995 20.000 1
TSF var_17 C19 P O3P H3P 60.013 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
TSF chir_01 C19 P F1 F2 negativ
TSF chir_02 C11 C10 O19 C12 negativ
TSF chir_03 C12 C11 O21 C13 positiv
TSF chir_04 C13 C12 O23 C14 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
TSF plan-1 N5 0.020
TSF plan-1 C15 0.020
TSF plan-1 C9 0.020
TSF plan-1 C6 0.020
TSF plan-1 N7 0.020
TSF plan-1 C4 0.020
TSF plan-1 C8 0.020
TSF plan-1 N3 0.020
TSF plan-1 N1 0.020
TSF plan-1 C2 0.020
TSF plan-1 O2 0.020
TSF plan-1 H3 0.020
TSF plan-1 O4 0.020
TSF plan-1 C10 0.020
TSF plan-1 H1 0.020
TSF plan-1 O1 0.020
# ------------------------------------------------------
|
