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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
TL3 TL3 '2,5-BIS-O-{4-[AMINO(IMINO)METHYL]PHE' non-polymer 50 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TL3
#
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
TL3 N3 N N 0.000 0.000 0.000 0.000
TL3 HN3 H H 0.000 0.910 0.137 -0.280
TL3 C14 C C 0.000 -0.687 -1.017 -0.437
TL3 N4 N NH2 0.000 -0.112 -1.913 -1.312
TL3 HN42 H H 0.000 0.850 -1.792 -1.626
TL3 HN41 H H 0.000 -0.637 -2.713 -1.662
TL3 C13 C CR6 0.000 -2.086 -1.211 0.006
TL3 C12 C CR16 0.000 -2.670 -0.304 0.893
TL3 H12 H H 0.000 -2.100 0.541 1.257
TL3 C11 C CR16 0.000 -3.973 -0.487 1.303
TL3 H11 H H 0.000 -4.427 0.216 1.991
TL3 C15 C CR16 0.000 -2.824 -2.299 -0.462
TL3 H15 H H 0.000 -2.375 -3.002 -1.152
TL3 C16 C CR16 0.000 -4.124 -2.478 -0.043
TL3 H16 H H 0.000 -4.695 -3.327 -0.399
TL3 C10 C CR6 0.000 -4.705 -1.572 0.835
TL3 O3 O O2 0.000 -5.988 -1.748 1.241
TL3 C9 C CH1 0.000 -6.787 -0.827 0.496
TL3 H9 H H 0.000 -6.197 0.057 0.219
TL3 C17 C CH2 0.000 -7.366 -1.507 -0.764
TL3 H171 H H 0.000 -7.440 -2.589 -0.642
TL3 H172 H H 0.000 -6.774 -1.281 -1.653
TL3 O4 O O2 0.000 -8.688 -0.947 -0.910
TL3 C18 C CH1 0.000 -9.240 -0.875 0.440
TL3 H18 H H 0.000 -9.676 -1.825 0.779
TL3 C8 C CH1 0.000 -8.032 -0.412 1.309
TL3 H8 H H 0.000 -8.045 -0.847 2.318
TL3 O2 O O2 0.000 -8.118 1.027 1.321
TL3 C7 C CH2 0.000 -9.524 1.331 1.440
TL3 H72 H H 0.000 -9.749 2.344 1.099
TL3 H71 H H 0.000 -9.879 1.206 2.465
TL3 C6 C CH1 0.000 -10.228 0.309 0.521
TL3 H6 H H 0.000 -11.180 -0.014 0.964
TL3 O1 O O2 0.000 -10.443 0.869 -0.777
TL3 C5 C CR6 0.000 -11.665 1.461 -0.750
TL3 C4 C CR16 0.000 -11.763 2.844 -0.666
TL3 H4 H H 0.000 -10.865 3.448 -0.623
TL3 C3 C CR16 0.000 -13.000 3.449 -0.639
TL3 H3 H H 0.000 -13.076 4.527 -0.572
TL3 C19 C CR16 0.000 -12.814 0.682 -0.806
TL3 H19 H H 0.000 -12.734 -0.396 -0.874
TL3 C20 C CR16 0.000 -14.055 1.279 -0.774
TL3 H20 H H 0.000 -14.950 0.671 -0.809
TL3 C2 C CR6 0.000 -14.157 2.669 -0.696
TL3 C1 C C 0.000 -15.488 3.314 -0.667
TL3 N2 N NH2 0.000 -16.629 2.543 -0.722
TL3 HN22 H H 0.000 -16.571 1.528 -0.784
TL3 HN21 H H 0.000 -17.552 2.974 -0.703
TL3 N1 N N 0.000 -15.582 4.612 -0.588
TL3 HN1 H H 0.000 -14.794 5.162 -0.548
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
TL3 N3 n/a C14 START
TL3 HN3 N3 . .
TL3 C14 N3 C13 .
TL3 N4 C14 HN41 .
TL3 HN42 N4 . .
TL3 HN41 N4 . .
TL3 C13 C14 C15 .
TL3 C12 C13 C11 .
TL3 H12 C12 . .
TL3 C11 C12 H11 .
TL3 H11 C11 . .
TL3 C15 C13 C16 .
TL3 H15 C15 . .
TL3 C16 C15 C10 .
TL3 H16 C16 . .
TL3 C10 C16 O3 .
TL3 O3 C10 C9 .
TL3 C9 O3 C17 .
TL3 H9 C9 . .
TL3 C17 C9 O4 .
TL3 H171 C17 . .
TL3 H172 C17 . .
TL3 O4 C17 C18 .
TL3 C18 O4 C6 .
TL3 H18 C18 . .
TL3 C8 C18 O2 .
TL3 H8 C8 . .
TL3 O2 C8 C7 .
TL3 C7 O2 H71 .
TL3 H72 C7 . .
TL3 H71 C7 . .
TL3 C6 C18 O1 .
TL3 H6 C6 . .
TL3 O1 C6 C5 .
TL3 C5 O1 C19 .
TL3 C4 C5 C3 .
TL3 H4 C4 . .
TL3 C3 C4 H3 .
TL3 H3 C3 . .
TL3 C19 C5 C20 .
TL3 H19 C19 . .
TL3 C20 C19 C2 .
TL3 H20 C20 . .
TL3 C2 C20 C1 .
TL3 C1 C2 N1 .
TL3 N2 C1 HN21 .
TL3 HN22 N2 . .
TL3 HN21 N2 . .
TL3 N1 C1 HN1 .
TL3 HN1 N1 . END
TL3 C2 C3 . ADD
TL3 C6 C7 . ADD
TL3 C8 C9 . ADD
TL3 C10 C11 . 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
TL3 N1 C1 double 1.260 0.020
TL3 HN1 N1 single 0.954 0.020
TL3 N2 C1 single 1.332 0.020
TL3 C1 C2 single 1.500 0.020
TL3 HN21 N2 single 1.010 0.020
TL3 HN22 N2 single 1.010 0.020
TL3 C2 C3 double 1.390 0.020
TL3 C2 C20 single 1.390 0.020
TL3 C3 C4 single 1.390 0.020
TL3 H3 C3 single 1.083 0.020
TL3 C4 C5 double 1.390 0.020
TL3 H4 C4 single 1.083 0.020
TL3 C5 O1 single 1.370 0.020
TL3 C19 C5 single 1.390 0.020
TL3 O1 C6 single 1.426 0.020
TL3 C6 C7 single 1.524 0.020
TL3 C6 C18 single 1.524 0.020
TL3 H6 C6 single 1.099 0.020
TL3 C7 O2 single 1.426 0.020
TL3 H71 C7 single 1.092 0.020
TL3 H72 C7 single 1.092 0.020
TL3 O2 C8 single 1.426 0.020
TL3 C8 C9 single 1.524 0.020
TL3 C8 C18 single 1.524 0.020
TL3 H8 C8 single 1.099 0.020
TL3 C9 O3 single 1.426 0.020
TL3 C17 C9 single 1.524 0.020
TL3 H9 C9 single 1.099 0.020
TL3 O3 C10 single 1.370 0.020
TL3 C10 C11 double 1.390 0.020
TL3 C10 C16 single 1.390 0.020
TL3 C11 C12 single 1.390 0.020
TL3 H11 C11 single 1.083 0.020
TL3 C12 C13 double 1.390 0.020
TL3 H12 C12 single 1.083 0.020
TL3 C13 C14 single 1.500 0.020
TL3 C15 C13 single 1.390 0.020
TL3 C14 N3 double 1.260 0.020
TL3 N4 C14 single 1.332 0.020
TL3 HN3 N3 single 0.954 0.020
TL3 HN41 N4 single 1.010 0.020
TL3 HN42 N4 single 1.010 0.020
TL3 C16 C15 double 1.390 0.020
TL3 H15 C15 single 1.083 0.020
TL3 H16 C16 single 1.083 0.020
TL3 O4 C17 single 1.426 0.020
TL3 H171 C17 single 1.092 0.020
TL3 H172 C17 single 1.092 0.020
TL3 C18 O4 single 1.426 0.020
TL3 H18 C18 single 1.099 0.020
TL3 C20 C19 double 1.390 0.020
TL3 H19 C19 single 1.083 0.020
TL3 H20 C20 single 1.083 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
TL3 HN3 N3 C14 120.000 3.000
TL3 N3 C14 N4 120.000 3.000
TL3 N3 C14 C13 120.000 3.000
TL3 N4 C14 C13 120.000 3.000
TL3 C14 N4 HN42 120.000 3.000
TL3 C14 N4 HN41 120.000 3.000
TL3 HN42 N4 HN41 120.000 3.000
TL3 C14 C13 C12 120.000 3.000
TL3 C14 C13 C15 120.000 3.000
TL3 C12 C13 C15 120.000 3.000
TL3 C13 C12 H12 120.000 3.000
TL3 C13 C12 C11 120.000 3.000
TL3 H12 C12 C11 120.000 3.000
TL3 C12 C11 H11 120.000 3.000
TL3 C12 C11 C10 120.000 3.000
TL3 H11 C11 C10 120.000 3.000
TL3 C13 C15 H15 120.000 3.000
TL3 C13 C15 C16 120.000 3.000
TL3 H15 C15 C16 120.000 3.000
TL3 C15 C16 H16 120.000 3.000
TL3 C15 C16 C10 120.000 3.000
TL3 H16 C16 C10 120.000 3.000
TL3 C16 C10 O3 120.000 3.000
TL3 C16 C10 C11 120.000 3.000
TL3 O3 C10 C11 120.000 3.000
TL3 C10 O3 C9 120.000 3.000
TL3 O3 C9 H9 109.470 3.000
TL3 O3 C9 C17 109.470 3.000
TL3 O3 C9 C8 109.470 3.000
TL3 H9 C9 C17 108.340 3.000
TL3 H9 C9 C8 108.340 3.000
TL3 C17 C9 C8 111.000 3.000
TL3 C9 C17 H171 109.470 3.000
TL3 C9 C17 H172 109.470 3.000
TL3 C9 C17 O4 109.470 3.000
TL3 H171 C17 H172 107.900 3.000
TL3 H171 C17 O4 109.470 3.000
TL3 H172 C17 O4 109.470 3.000
TL3 C17 O4 C18 111.800 3.000
TL3 O4 C18 H18 109.470 3.000
TL3 O4 C18 C8 109.470 3.000
TL3 O4 C18 C6 109.470 3.000
TL3 H18 C18 C8 108.340 3.000
TL3 H18 C18 C6 108.340 3.000
TL3 C8 C18 C6 111.000 3.000
TL3 C18 C8 H8 108.340 3.000
TL3 C18 C8 O2 109.470 3.000
TL3 C18 C8 C9 111.000 3.000
TL3 H8 C8 O2 109.470 3.000
TL3 H8 C8 C9 108.340 3.000
TL3 O2 C8 C9 109.470 3.000
TL3 C8 O2 C7 111.800 3.000
TL3 O2 C7 H72 109.470 3.000
TL3 O2 C7 H71 109.470 3.000
TL3 O2 C7 C6 109.470 3.000
TL3 H72 C7 H71 107.900 3.000
TL3 H72 C7 C6 109.470 3.000
TL3 H71 C7 C6 109.470 3.000
TL3 C18 C6 H6 108.340 3.000
TL3 C18 C6 O1 109.470 3.000
TL3 C18 C6 C7 111.000 3.000
TL3 H6 C6 O1 109.470 3.000
TL3 H6 C6 C7 108.340 3.000
TL3 O1 C6 C7 109.470 3.000
TL3 C6 O1 C5 120.000 3.000
TL3 O1 C5 C4 120.000 3.000
TL3 O1 C5 C19 120.000 3.000
TL3 C4 C5 C19 120.000 3.000
TL3 C5 C4 H4 120.000 3.000
TL3 C5 C4 C3 120.000 3.000
TL3 H4 C4 C3 120.000 3.000
TL3 C4 C3 H3 120.000 3.000
TL3 C4 C3 C2 120.000 3.000
TL3 H3 C3 C2 120.000 3.000
TL3 C5 C19 H19 120.000 3.000
TL3 C5 C19 C20 120.000 3.000
TL3 H19 C19 C20 120.000 3.000
TL3 C19 C20 H20 120.000 3.000
TL3 C19 C20 C2 120.000 3.000
TL3 H20 C20 C2 120.000 3.000
TL3 C20 C2 C1 120.000 3.000
TL3 C20 C2 C3 120.000 3.000
TL3 C1 C2 C3 120.000 3.000
TL3 C2 C1 N2 120.000 3.000
TL3 C2 C1 N1 120.000 3.000
TL3 N2 C1 N1 120.000 3.000
TL3 C1 N2 HN22 120.000 3.000
TL3 C1 N2 HN21 120.000 3.000
TL3 HN22 N2 HN21 120.000 3.000
TL3 C1 N1 HN1 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
TL3 CONST_1 HN3 N3 C14 C13 180.000 0.000 0
TL3 CONST_2 N3 C14 N4 HN41 180.000 0.000 0
TL3 var_1 N3 C14 C13 C15 179.955 20.000 1
TL3 CONST_3 C14 C13 C12 C11 180.000 0.000 0
TL3 CONST_4 C13 C12 C11 C10 0.000 0.000 0
TL3 CONST_5 C14 C13 C15 C16 180.000 0.000 0
TL3 CONST_6 C13 C15 C16 C10 0.000 0.000 0
TL3 CONST_7 C15 C16 C10 O3 180.000 0.000 0
TL3 CONST_8 C16 C10 C11 C12 0.000 0.000 0
TL3 var_2 C16 C10 O3 C9 -102.556 20.000 1
TL3 var_3 C10 O3 C9 C17 94.208 20.000 1
TL3 var_4 O3 C9 C17 O4 150.000 20.000 3
TL3 var_5 C9 C17 O4 C18 -30.000 20.000 1
TL3 var_6 C17 O4 C18 C6 150.000 20.000 1
TL3 var_7 O4 C18 C8 O2 90.000 20.000 3
TL3 var_8 C18 C8 C9 O3 -120.000 20.000 3
TL3 var_9 C18 C8 O2 C7 30.000 20.000 1
TL3 var_10 C8 O2 C7 C6 -30.000 20.000 1
TL3 var_11 O4 C18 C6 O1 0.000 20.000 3
TL3 var_12 C18 C6 C7 O2 30.000 20.000 3
TL3 var_13 C18 C6 O1 C5 154.568 20.000 1
TL3 var_14 C6 O1 C5 C19 -75.891 20.000 1
TL3 CONST_9 O1 C5 C4 C3 180.000 0.000 0
TL3 CONST_10 C5 C4 C3 C2 0.000 0.000 0
TL3 CONST_11 O1 C5 C19 C20 180.000 0.000 0
TL3 CONST_12 C5 C19 C20 C2 0.000 0.000 0
TL3 CONST_13 C19 C20 C2 C1 180.000 0.000 0
TL3 CONST_14 C20 C2 C3 C4 0.000 0.000 0
TL3 var_15 C20 C2 C1 N1 179.706 20.000 1
TL3 CONST_15 C2 C1 N2 HN21 180.000 0.000 0
TL3 CONST_16 C2 C1 N1 HN1 0.000 0.000 0
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
TL3 chir_01 C6 O1 C7 C18 positiv
TL3 chir_02 C8 O2 C9 C18 positiv
TL3 chir_03 C9 C8 O3 C17 negativ
TL3 chir_04 C18 C6 C8 O4 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
TL3 plan-1 N1 0.020
TL3 plan-1 C1 0.020
TL3 plan-1 HN1 0.020
TL3 plan-1 N2 0.020
TL3 plan-1 C2 0.020
TL3 plan-1 HN22 0.020
TL3 plan-1 HN21 0.020
TL3 plan-2 N2 0.020
TL3 plan-2 C1 0.020
TL3 plan-2 HN21 0.020
TL3 plan-2 HN22 0.020
TL3 plan-3 C2 0.020
TL3 plan-3 C1 0.020
TL3 plan-3 C3 0.020
TL3 plan-3 C20 0.020
TL3 plan-3 C4 0.020
TL3 plan-3 C5 0.020
TL3 plan-3 C19 0.020
TL3 plan-3 H3 0.020
TL3 plan-3 H4 0.020
TL3 plan-3 O1 0.020
TL3 plan-3 H19 0.020
TL3 plan-3 H20 0.020
TL3 plan-4 C10 0.020
TL3 plan-4 O3 0.020
TL3 plan-4 C11 0.020
TL3 plan-4 C16 0.020
TL3 plan-4 C12 0.020
TL3 plan-4 C13 0.020
TL3 plan-4 C15 0.020
TL3 plan-4 H11 0.020
TL3 plan-4 H12 0.020
TL3 plan-4 C14 0.020
TL3 plan-4 H15 0.020
TL3 plan-4 H16 0.020
TL3 plan-5 C14 0.020
TL3 plan-5 C13 0.020
TL3 plan-5 N3 0.020
TL3 plan-5 N4 0.020
TL3 plan-5 HN3 0.020
TL3 plan-5 HN42 0.020
TL3 plan-5 HN41 0.020
TL3 plan-6 N4 0.020
TL3 plan-6 C14 0.020
TL3 plan-6 HN41 0.020
TL3 plan-6 HN42 0.020
# ------------------------------------------------------
|
