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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
TL2 TL2 '2-O-{4-[AMINO(IMINO)METHYL]PHENYL}-5' non-polymer 50 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TL2
#
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
TL2 N22 N N 0.000 0.000 0.000 0.000
TL2 H22 H H 0.000 0.556 0.758 0.203
TL2 C21 C C 0.000 0.506 -1.197 -0.076
TL2 N23 N NH2 0.000 1.854 -1.389 0.135
TL2 H232 H H 0.000 2.466 -0.603 0.351
TL2 H231 H H 0.000 2.265 -2.320 0.079
TL2 C26 C CR6 0.000 -0.367 -2.351 -0.389
TL2 C25 C CR16 0.000 0.174 -3.635 -0.470
TL2 H25 H H 0.000 1.233 -3.788 -0.305
TL2 C24 C CR16 0.000 -0.642 -4.709 -0.762
TL2 H24 H H 0.000 -0.222 -5.705 -0.825
TL2 C16 C CR16 0.000 -1.995 -4.518 -0.973
TL2 H16 H H 0.000 -2.630 -5.365 -1.201
TL2 C20 C CR16 0.000 -1.730 -2.159 -0.607
TL2 H20 H H 0.000 -2.153 -1.163 -0.553
TL2 C18 C CR6 0.000 -2.541 -3.244 -0.892
TL2 O14 O O2 0.000 -3.872 -3.061 -1.100
TL2 C13 C CH1 0.000 -4.518 -3.268 0.157
TL2 H13 H H 0.000 -3.894 -3.894 0.811
TL2 C12 C CH1 0.000 -4.824 -1.916 0.836
TL2 H12 H H 0.000 -4.320 -1.803 1.807
TL2 O11 O O2 0.000 -4.504 -0.853 -0.085
TL2 C10 C CH2 0.000 -5.390 0.235 0.255
TL2 H102 H H 0.000 -5.504 0.938 -0.573
TL2 H101 H H 0.000 -5.048 0.772 1.143
TL2 C17 C CH2 0.000 -5.907 -3.914 -0.044
TL2 H171 H H 0.000 -6.167 -4.579 0.782
TL2 H172 H H 0.000 -5.963 -4.465 -0.985
TL2 O15 O O2 0.000 -6.828 -2.803 -0.079
TL2 C11 C CH1 0.000 -6.378 -1.882 0.956
TL2 H11 H H 0.000 -6.738 -2.152 1.958
TL2 C9 C CH1 0.000 -6.747 -0.440 0.551
TL2 H9 H H 0.000 -7.378 -0.444 -0.349
TL2 O8 O O2 0.000 -7.414 0.227 1.625
TL2 C7 C CR6 0.000 -8.223 1.162 1.066
TL2 C4 C CR16 0.000 -7.838 2.497 1.058
TL2 H4 H H 0.000 -6.893 2.789 1.498
TL2 C3 C CR16 0.000 -8.657 3.450 0.491
TL2 H3 H H 0.000 -8.356 4.490 0.486
TL2 C6 C CR16 0.000 -9.434 0.782 0.501
TL2 H6 H H 0.000 -9.729 -0.260 0.505
TL2 C5 C CR16 0.000 -10.260 1.729 -0.063
TL2 H5 H H 0.000 -11.209 1.434 -0.494
TL2 C2 C CR6 0.000 -9.874 3.070 -0.077
TL2 C1 C C 0.000 -10.756 4.090 -0.688
TL2 N27 N NH2 0.000 -11.957 3.715 -1.248
TL2 H272 H H 0.000 -12.575 4.406 -1.671
TL2 H271 H H 0.000 -12.251 2.740 -1.249
TL2 N N N 0.000 -10.396 5.343 -0.695
TL2 HN H H 0.000 -10.960 6.016 -1.088
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
TL2 N22 n/a C21 START
TL2 H22 N22 . .
TL2 C21 N22 C26 .
TL2 N23 C21 H231 .
TL2 H232 N23 . .
TL2 H231 N23 . .
TL2 C26 C21 C20 .
TL2 C25 C26 C24 .
TL2 H25 C25 . .
TL2 C24 C25 C16 .
TL2 H24 C24 . .
TL2 C16 C24 H16 .
TL2 H16 C16 . .
TL2 C20 C26 C18 .
TL2 H20 C20 . .
TL2 C18 C20 O14 .
TL2 O14 C18 C13 .
TL2 C13 O14 C17 .
TL2 H13 C13 . .
TL2 C12 C13 O11 .
TL2 H12 C12 . .
TL2 O11 C12 C10 .
TL2 C10 O11 H101 .
TL2 H102 C10 . .
TL2 H101 C10 . .
TL2 C17 C13 O15 .
TL2 H171 C17 . .
TL2 H172 C17 . .
TL2 O15 C17 C11 .
TL2 C11 O15 C9 .
TL2 H11 C11 . .
TL2 C9 C11 O8 .
TL2 H9 C9 . .
TL2 O8 C9 C7 .
TL2 C7 O8 C6 .
TL2 C4 C7 C3 .
TL2 H4 C4 . .
TL2 C3 C4 H3 .
TL2 H3 C3 . .
TL2 C6 C7 C5 .
TL2 H6 C6 . .
TL2 C5 C6 C2 .
TL2 H5 C5 . .
TL2 C2 C5 C1 .
TL2 C1 C2 N .
TL2 N27 C1 H271 .
TL2 H272 N27 . .
TL2 H271 N27 . .
TL2 N C1 HN .
TL2 HN N . END
TL2 C2 C3 . ADD
TL2 C9 C10 . ADD
TL2 C11 C12 . ADD
TL2 C16 C18 . 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
TL2 N C1 double 1.260 0.020
TL2 HN N single 0.954 0.020
TL2 C1 C2 single 1.500 0.020
TL2 N27 C1 single 1.332 0.020
TL2 C2 C3 double 1.390 0.020
TL2 C2 C5 single 1.390 0.020
TL2 C3 C4 single 1.390 0.020
TL2 H3 C3 single 1.083 0.020
TL2 C4 C7 double 1.390 0.020
TL2 H4 C4 single 1.083 0.020
TL2 C5 C6 double 1.390 0.020
TL2 H5 C5 single 1.083 0.020
TL2 C6 C7 single 1.390 0.020
TL2 H6 C6 single 1.083 0.020
TL2 C7 O8 single 1.370 0.020
TL2 O8 C9 single 1.426 0.020
TL2 C9 C10 single 1.524 0.020
TL2 C9 C11 single 1.524 0.020
TL2 H9 C9 single 1.099 0.020
TL2 C10 O11 single 1.426 0.020
TL2 H101 C10 single 1.092 0.020
TL2 H102 C10 single 1.092 0.020
TL2 O11 C12 single 1.426 0.020
TL2 C11 C12 single 1.524 0.020
TL2 C11 O15 single 1.426 0.020
TL2 H11 C11 single 1.099 0.020
TL2 C12 C13 single 1.524 0.020
TL2 H12 C12 single 1.099 0.020
TL2 C13 O14 single 1.426 0.020
TL2 C17 C13 single 1.524 0.020
TL2 H13 C13 single 1.099 0.020
TL2 O14 C18 single 1.370 0.020
TL2 O15 C17 single 1.426 0.020
TL2 C16 C18 double 1.390 0.020
TL2 C16 C24 single 1.390 0.020
TL2 H16 C16 single 1.083 0.020
TL2 H171 C17 single 1.092 0.020
TL2 H172 C17 single 1.092 0.020
TL2 C18 C20 single 1.390 0.020
TL2 C20 C26 double 1.390 0.020
TL2 H20 C20 single 1.083 0.020
TL2 C21 N22 double 1.260 0.020
TL2 N23 C21 single 1.332 0.020
TL2 C26 C21 single 1.500 0.020
TL2 H22 N22 single 0.954 0.020
TL2 H231 N23 single 1.010 0.020
TL2 H232 N23 single 1.010 0.020
TL2 C24 C25 double 1.390 0.020
TL2 H24 C24 single 1.083 0.020
TL2 C25 C26 single 1.390 0.020
TL2 H25 C25 single 1.083 0.020
TL2 H271 N27 single 1.010 0.020
TL2 H272 N27 single 1.010 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
TL2 H22 N22 C21 120.000 3.000
TL2 N22 C21 N23 120.000 3.000
TL2 N22 C21 C26 120.000 3.000
TL2 N23 C21 C26 120.000 3.000
TL2 C21 N23 H232 120.000 3.000
TL2 C21 N23 H231 120.000 3.000
TL2 H232 N23 H231 120.000 3.000
TL2 C21 C26 C25 120.000 3.000
TL2 C21 C26 C20 120.000 3.000
TL2 C25 C26 C20 120.000 3.000
TL2 C26 C25 H25 120.000 3.000
TL2 C26 C25 C24 120.000 3.000
TL2 H25 C25 C24 120.000 3.000
TL2 C25 C24 H24 120.000 3.000
TL2 C25 C24 C16 120.000 3.000
TL2 H24 C24 C16 120.000 3.000
TL2 C24 C16 H16 120.000 3.000
TL2 C24 C16 C18 120.000 3.000
TL2 H16 C16 C18 120.000 3.000
TL2 C26 C20 H20 120.000 3.000
TL2 C26 C20 C18 120.000 3.000
TL2 H20 C20 C18 120.000 3.000
TL2 C20 C18 O14 120.000 3.000
TL2 C20 C18 C16 120.000 3.000
TL2 O14 C18 C16 120.000 3.000
TL2 C18 O14 C13 120.000 3.000
TL2 O14 C13 H13 109.470 3.000
TL2 O14 C13 C12 109.470 3.000
TL2 O14 C13 C17 109.470 3.000
TL2 H13 C13 C12 108.340 3.000
TL2 H13 C13 C17 108.340 3.000
TL2 C12 C13 C17 111.000 3.000
TL2 C13 C12 H12 108.340 3.000
TL2 C13 C12 O11 109.470 3.000
TL2 C13 C12 C11 111.000 3.000
TL2 H12 C12 O11 109.470 3.000
TL2 H12 C12 C11 108.340 3.000
TL2 O11 C12 C11 109.470 3.000
TL2 C12 O11 C10 111.800 3.000
TL2 O11 C10 H102 109.470 3.000
TL2 O11 C10 H101 109.470 3.000
TL2 O11 C10 C9 109.470 3.000
TL2 H102 C10 H101 107.900 3.000
TL2 H102 C10 C9 109.470 3.000
TL2 H101 C10 C9 109.470 3.000
TL2 C13 C17 H171 109.470 3.000
TL2 C13 C17 H172 109.470 3.000
TL2 C13 C17 O15 109.470 3.000
TL2 H171 C17 H172 107.900 3.000
TL2 H171 C17 O15 109.470 3.000
TL2 H172 C17 O15 109.470 3.000
TL2 C17 O15 C11 111.800 3.000
TL2 O15 C11 H11 109.470 3.000
TL2 O15 C11 C9 109.470 3.000
TL2 O15 C11 C12 109.470 3.000
TL2 H11 C11 C9 108.340 3.000
TL2 H11 C11 C12 108.340 3.000
TL2 C9 C11 C12 111.000 3.000
TL2 C11 C9 H9 108.340 3.000
TL2 C11 C9 O8 109.470 3.000
TL2 C11 C9 C10 111.000 3.000
TL2 H9 C9 O8 109.470 3.000
TL2 H9 C9 C10 108.340 3.000
TL2 O8 C9 C10 109.470 3.000
TL2 C9 O8 C7 120.000 3.000
TL2 O8 C7 C4 120.000 3.000
TL2 O8 C7 C6 120.000 3.000
TL2 C4 C7 C6 120.000 3.000
TL2 C7 C4 H4 120.000 3.000
TL2 C7 C4 C3 120.000 3.000
TL2 H4 C4 C3 120.000 3.000
TL2 C4 C3 H3 120.000 3.000
TL2 C4 C3 C2 120.000 3.000
TL2 H3 C3 C2 120.000 3.000
TL2 C7 C6 H6 120.000 3.000
TL2 C7 C6 C5 120.000 3.000
TL2 H6 C6 C5 120.000 3.000
TL2 C6 C5 H5 120.000 3.000
TL2 C6 C5 C2 120.000 3.000
TL2 H5 C5 C2 120.000 3.000
TL2 C5 C2 C1 120.000 3.000
TL2 C5 C2 C3 120.000 3.000
TL2 C1 C2 C3 120.000 3.000
TL2 C2 C1 N27 120.000 3.000
TL2 C2 C1 N 120.000 3.000
TL2 N27 C1 N 120.000 3.000
TL2 C1 N27 H272 120.000 3.000
TL2 C1 N27 H271 120.000 3.000
TL2 H272 N27 H271 120.000 3.000
TL2 C1 N HN 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
TL2 CONST_1 H22 N22 C21 C26 180.000 0.000 0
TL2 CONST_2 N22 C21 N23 H231 180.000 0.000 0
TL2 var_1 N22 C21 C26 C20 0.184 20.000 1
TL2 CONST_3 C21 C26 C25 C24 180.000 0.000 0
TL2 CONST_4 C26 C25 C24 C16 0.000 0.000 0
TL2 CONST_5 C25 C24 C16 C18 0.000 0.000 0
TL2 CONST_6 C24 C16 C18 C20 0.000 0.000 0
TL2 CONST_7 C21 C26 C20 C18 180.000 0.000 0
TL2 CONST_8 C26 C20 C18 O14 180.000 0.000 0
TL2 var_2 C20 C18 O14 C13 -93.670 20.000 1
TL2 var_3 C18 O14 C13 C17 -145.906 20.000 1
TL2 var_4 O14 C13 C12 O11 0.000 20.000 3
TL2 var_5 C13 C12 O11 C10 150.000 20.000 1
TL2 var_6 C12 O11 C10 C9 -30.000 20.000 1
TL2 var_7 O14 C13 C17 O15 -90.000 20.000 3
TL2 var_8 C13 C17 O15 C11 -30.000 20.000 1
TL2 var_9 C17 O15 C11 C9 150.000 20.000 1
TL2 var_10 O15 C11 C12 C13 -30.000 20.000 3
TL2 var_11 O15 C11 C9 O8 120.000 20.000 3
TL2 var_12 C11 C9 C10 O11 30.000 20.000 3
TL2 var_13 C11 C9 O8 C7 -152.271 20.000 1
TL2 var_14 C9 O8 C7 C6 78.104 20.000 1
TL2 CONST_9 O8 C7 C4 C3 180.000 0.000 0
TL2 CONST_10 C7 C4 C3 C2 0.000 0.000 0
TL2 CONST_11 O8 C7 C6 C5 180.000 0.000 0
TL2 CONST_12 C7 C6 C5 C2 0.000 0.000 0
TL2 CONST_13 C6 C5 C2 C1 180.000 0.000 0
TL2 CONST_14 C5 C2 C3 C4 0.000 0.000 0
TL2 var_15 C5 C2 C1 N 179.678 20.000 1
TL2 CONST_15 C2 C1 N27 H271 0.000 0.000 0
TL2 CONST_16 C2 C1 N HN 180.000 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
TL2 chir_01 C9 O8 C10 C11 negativ
TL2 chir_02 C11 C9 C12 O15 positiv
TL2 chir_03 C12 O11 C11 C13 negativ
TL2 chir_04 C13 C12 O14 C17 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
TL2 plan-1 N 0.020
TL2 plan-1 C1 0.020
TL2 plan-1 HN 0.020
TL2 plan-1 C2 0.020
TL2 plan-1 N27 0.020
TL2 plan-1 H272 0.020
TL2 plan-1 H271 0.020
TL2 plan-2 C2 0.020
TL2 plan-2 C1 0.020
TL2 plan-2 C3 0.020
TL2 plan-2 C5 0.020
TL2 plan-2 C4 0.020
TL2 plan-2 C6 0.020
TL2 plan-2 C7 0.020
TL2 plan-2 H3 0.020
TL2 plan-2 H4 0.020
TL2 plan-2 H5 0.020
TL2 plan-2 H6 0.020
TL2 plan-2 O8 0.020
TL2 plan-3 C16 0.020
TL2 plan-3 C18 0.020
TL2 plan-3 C24 0.020
TL2 plan-3 H16 0.020
TL2 plan-3 C20 0.020
TL2 plan-3 C25 0.020
TL2 plan-3 C26 0.020
TL2 plan-3 O14 0.020
TL2 plan-3 H20 0.020
TL2 plan-3 H24 0.020
TL2 plan-3 H25 0.020
TL2 plan-3 C21 0.020
TL2 plan-4 C21 0.020
TL2 plan-4 N22 0.020
TL2 plan-4 N23 0.020
TL2 plan-4 C26 0.020
TL2 plan-4 H22 0.020
TL2 plan-4 H232 0.020
TL2 plan-4 H231 0.020
TL2 plan-5 N23 0.020
TL2 plan-5 C21 0.020
TL2 plan-5 H231 0.020
TL2 plan-5 H232 0.020
TL2 plan-6 N27 0.020
TL2 plan-6 C1 0.020
TL2 plan-6 H271 0.020
TL2 plan-6 H272 0.020
# ------------------------------------------------------
|
