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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
TL4 TL4 '2-O-{3-[AMINO(IMINO)METHYL]PHENYL}-5' non-polymer 50 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TL4
#
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
TL4 N1 N N 0.000 0.000 0.000 0.000
TL4 HN1 H H 0.000 0.952 0.035 0.135
TL4 C2 C C 0.000 -0.795 0.818 0.630
TL4 N3 N NH2 0.000 -0.274 1.749 1.503
TL4 HN32 H H 0.000 0.730 1.810 1.664
TL4 HN31 H H 0.000 -0.884 2.395 2.002
TL4 C4 C CR6 0.000 -2.256 0.747 0.409
TL4 C28 C CR16 0.000 -3.109 1.618 1.087
TL4 H28 H H 0.000 -2.703 2.345 1.779
TL4 C27 C CR16 0.000 -4.469 1.553 0.874
TL4 H27 H H 0.000 -5.131 2.235 1.394
TL4 C7 C CR6 0.000 -4.992 0.614 -0.006
TL4 C6 C CR16 0.000 -4.146 -0.260 -0.678
TL4 H6 H H 0.000 -4.557 -0.991 -1.362
TL4 C5 C CR16 0.000 -2.785 -0.196 -0.474
TL4 H5 H H 0.000 -2.126 -0.878 -0.998
TL4 O8 O O2 0.000 -6.333 0.549 -0.210
TL4 C9 C CH1 0.000 -6.894 -0.091 0.939
TL4 H9 H H 0.000 -6.308 0.148 1.837
TL4 C26 C CH1 0.000 -8.367 0.331 1.127
TL4 H26 H H 0.000 -8.551 0.838 2.084
TL4 C12 C CH1 0.000 -9.159 -1.003 0.979
TL4 H12 H H 0.000 -9.445 -1.436 1.948
TL4 O11 O O2 0.000 -8.287 -1.866 0.219
TL4 C10 C CH2 0.000 -6.959 -1.619 0.727
TL4 H102 H H 0.000 -6.190 -1.922 0.013
TL4 H101 H H 0.000 -6.790 -2.127 1.679
TL4 O25 O O2 0.000 -8.791 1.115 -0.030
TL4 C24 C CH2 0.000 -10.206 0.873 -0.171
TL4 H241 H H 0.000 -10.557 1.101 -1.179
TL4 H242 H H 0.000 -10.788 1.445 0.555
TL4 C13 C CH1 0.000 -10.377 -0.638 0.106
TL4 H13 H H 0.000 -10.359 -1.205 -0.835
TL4 O14 O O2 0.000 -11.593 -0.885 0.815
TL4 C15 C CR6 0.000 -12.537 -1.182 -0.116
TL4 C23 C CR16 0.000 -13.473 -0.228 -0.482
TL4 H23 H H 0.000 -13.456 0.753 -0.024
TL4 C19 C CR6 0.000 -14.437 -0.535 -1.441
TL4 C20 C C 0.000 -15.437 0.481 -1.842
TL4 N22 N NH2 0.000 -16.390 0.174 -2.787
TL4 H222 H H 0.000 -17.084 0.864 -3.072
TL4 H221 H H 0.000 -16.419 -0.748 -3.219
TL4 N21 N N 0.000 -15.414 1.665 -1.301
TL4 H21 H H 0.000 -16.057 2.334 -1.552
TL4 C18 C CR16 0.000 -14.458 -1.805 -2.019
TL4 H18 H H 0.000 -15.208 -2.049 -2.762
TL4 C17 C CR16 0.000 -13.525 -2.749 -1.644
TL4 H17 H H 0.000 -13.543 -3.734 -2.095
TL4 C16 C CR16 0.000 -12.567 -2.443 -0.696
TL4 H16 H H 0.000 -11.837 -3.188 -0.406
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
TL4 N1 n/a C2 START
TL4 HN1 N1 . .
TL4 C2 N1 C4 .
TL4 N3 C2 HN31 .
TL4 HN32 N3 . .
TL4 HN31 N3 . .
TL4 C4 C2 C28 .
TL4 C28 C4 C27 .
TL4 H28 C28 . .
TL4 C27 C28 C7 .
TL4 H27 C27 . .
TL4 C7 C27 O8 .
TL4 C6 C7 C5 .
TL4 H6 C6 . .
TL4 C5 C6 H5 .
TL4 H5 C5 . .
TL4 O8 C7 C9 .
TL4 C9 O8 C26 .
TL4 H9 C9 . .
TL4 C26 C9 O25 .
TL4 H26 C26 . .
TL4 C12 C26 O11 .
TL4 H12 C12 . .
TL4 O11 C12 C10 .
TL4 C10 O11 H101 .
TL4 H102 C10 . .
TL4 H101 C10 . .
TL4 O25 C26 C24 .
TL4 C24 O25 C13 .
TL4 H241 C24 . .
TL4 H242 C24 . .
TL4 C13 C24 O14 .
TL4 H13 C13 . .
TL4 O14 C13 C15 .
TL4 C15 O14 C23 .
TL4 C23 C15 C19 .
TL4 H23 C23 . .
TL4 C19 C23 C18 .
TL4 C20 C19 N21 .
TL4 N22 C20 H221 .
TL4 H222 N22 . .
TL4 H221 N22 . .
TL4 N21 C20 H21 .
TL4 H21 N21 . .
TL4 C18 C19 C17 .
TL4 H18 C18 . .
TL4 C17 C18 C16 .
TL4 H17 C17 . .
TL4 C16 C17 H16 .
TL4 H16 C16 . END
TL4 C4 C5 . ADD
TL4 C9 C10 . ADD
TL4 C12 C13 . ADD
TL4 C15 C16 . 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
TL4 C4 C5 double 1.390 0.020
TL4 C28 C4 single 1.390 0.020
TL4 C4 C2 single 1.500 0.020
TL4 C5 C6 single 1.390 0.020
TL4 H5 C5 single 1.083 0.020
TL4 C6 C7 double 1.390 0.020
TL4 H6 C6 single 1.083 0.020
TL4 O8 C7 single 1.370 0.020
TL4 C7 C27 single 1.390 0.020
TL4 C9 O8 single 1.426 0.020
TL4 C9 C10 single 1.524 0.020
TL4 C26 C9 single 1.524 0.020
TL4 H9 C9 single 1.099 0.020
TL4 C10 O11 single 1.426 0.020
TL4 H101 C10 single 1.092 0.020
TL4 H102 C10 single 1.092 0.020
TL4 O11 C12 single 1.426 0.020
TL4 C12 C13 single 1.524 0.020
TL4 C12 C26 single 1.524 0.020
TL4 H12 C12 single 1.099 0.020
TL4 O14 C13 single 1.426 0.020
TL4 C13 C24 single 1.524 0.020
TL4 H13 C13 single 1.099 0.020
TL4 C15 O14 single 1.370 0.020
TL4 C15 C16 double 1.390 0.020
TL4 C23 C15 single 1.390 0.020
TL4 C16 C17 single 1.390 0.020
TL4 H16 C16 single 1.083 0.020
TL4 C17 C18 double 1.390 0.020
TL4 H17 C17 single 1.083 0.020
TL4 C18 C19 single 1.390 0.020
TL4 H18 C18 single 1.083 0.020
TL4 C20 C19 single 1.500 0.020
TL4 C19 C23 double 1.390 0.020
TL4 N21 C20 double 1.260 0.020
TL4 N22 C20 single 1.332 0.020
TL4 H21 N21 single 0.954 0.020
TL4 H221 N22 single 1.010 0.020
TL4 H222 N22 single 1.010 0.020
TL4 H23 C23 single 1.083 0.020
TL4 C24 O25 single 1.426 0.020
TL4 H241 C24 single 1.092 0.020
TL4 H242 C24 single 1.092 0.020
TL4 O25 C26 single 1.426 0.020
TL4 H26 C26 single 1.099 0.020
TL4 C27 C28 double 1.390 0.020
TL4 H27 C27 single 1.083 0.020
TL4 H28 C28 single 1.083 0.020
TL4 C2 N1 double 1.260 0.020
TL4 HN1 N1 single 0.954 0.020
TL4 N3 C2 single 1.332 0.020
TL4 HN31 N3 single 1.010 0.020
TL4 HN32 N3 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
TL4 HN1 N1 C2 120.000 3.000
TL4 N1 C2 N3 120.000 3.000
TL4 N1 C2 C4 120.000 3.000
TL4 N3 C2 C4 120.000 3.000
TL4 C2 N3 HN32 120.000 3.000
TL4 C2 N3 HN31 120.000 3.000
TL4 HN32 N3 HN31 120.000 3.000
TL4 C2 C4 C28 120.000 3.000
TL4 C2 C4 C5 120.000 3.000
TL4 C28 C4 C5 120.000 3.000
TL4 C4 C28 H28 120.000 3.000
TL4 C4 C28 C27 120.000 3.000
TL4 H28 C28 C27 120.000 3.000
TL4 C28 C27 H27 120.000 3.000
TL4 C28 C27 C7 120.000 3.000
TL4 H27 C27 C7 120.000 3.000
TL4 C27 C7 C6 120.000 3.000
TL4 C27 C7 O8 120.000 3.000
TL4 C6 C7 O8 120.000 3.000
TL4 C7 C6 H6 120.000 3.000
TL4 C7 C6 C5 120.000 3.000
TL4 H6 C6 C5 120.000 3.000
TL4 C6 C5 H5 120.000 3.000
TL4 C6 C5 C4 120.000 3.000
TL4 H5 C5 C4 120.000 3.000
TL4 C7 O8 C9 120.000 3.000
TL4 O8 C9 H9 109.470 3.000
TL4 O8 C9 C26 109.470 3.000
TL4 O8 C9 C10 109.470 3.000
TL4 H9 C9 C26 108.340 3.000
TL4 H9 C9 C10 108.340 3.000
TL4 C26 C9 C10 111.000 3.000
TL4 C9 C26 H26 108.340 3.000
TL4 C9 C26 C12 111.000 3.000
TL4 C9 C26 O25 109.470 3.000
TL4 H26 C26 C12 108.340 3.000
TL4 H26 C26 O25 109.470 3.000
TL4 C12 C26 O25 109.470 3.000
TL4 C26 C12 H12 108.340 3.000
TL4 C26 C12 O11 109.470 3.000
TL4 C26 C12 C13 111.000 3.000
TL4 H12 C12 O11 109.470 3.000
TL4 H12 C12 C13 108.340 3.000
TL4 O11 C12 C13 109.470 3.000
TL4 C12 O11 C10 111.800 3.000
TL4 O11 C10 H102 109.470 3.000
TL4 O11 C10 H101 109.470 3.000
TL4 O11 C10 C9 109.470 3.000
TL4 H102 C10 H101 107.900 3.000
TL4 H102 C10 C9 109.470 3.000
TL4 H101 C10 C9 109.470 3.000
TL4 C26 O25 C24 111.800 3.000
TL4 O25 C24 H241 109.470 3.000
TL4 O25 C24 H242 109.470 3.000
TL4 O25 C24 C13 109.470 3.000
TL4 H241 C24 H242 107.900 3.000
TL4 H241 C24 C13 109.470 3.000
TL4 H242 C24 C13 109.470 3.000
TL4 C24 C13 H13 108.340 3.000
TL4 C24 C13 O14 109.470 3.000
TL4 C24 C13 C12 111.000 3.000
TL4 H13 C13 O14 109.470 3.000
TL4 H13 C13 C12 108.340 3.000
TL4 O14 C13 C12 109.470 3.000
TL4 C13 O14 C15 120.000 3.000
TL4 O14 C15 C23 120.000 3.000
TL4 O14 C15 C16 120.000 3.000
TL4 C23 C15 C16 120.000 3.000
TL4 C15 C23 H23 120.000 3.000
TL4 C15 C23 C19 120.000 3.000
TL4 H23 C23 C19 120.000 3.000
TL4 C23 C19 C20 120.000 3.000
TL4 C23 C19 C18 120.000 3.000
TL4 C20 C19 C18 120.000 3.000
TL4 C19 C20 N22 120.000 3.000
TL4 C19 C20 N21 120.000 3.000
TL4 N22 C20 N21 120.000 3.000
TL4 C20 N22 H222 120.000 3.000
TL4 C20 N22 H221 120.000 3.000
TL4 H222 N22 H221 120.000 3.000
TL4 C20 N21 H21 120.000 3.000
TL4 C19 C18 H18 120.000 3.000
TL4 C19 C18 C17 120.000 3.000
TL4 H18 C18 C17 120.000 3.000
TL4 C18 C17 H17 120.000 3.000
TL4 C18 C17 C16 120.000 3.000
TL4 H17 C17 C16 120.000 3.000
TL4 C17 C16 H16 120.000 3.000
TL4 C17 C16 C15 120.000 3.000
TL4 H16 C16 C15 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
TL4 CONST_1 HN1 N1 C2 C4 180.000 0.000 0
TL4 CONST_2 N1 C2 N3 HN31 180.000 0.000 0
TL4 var_1 N1 C2 C4 C28 179.750 20.000 1
TL4 CONST_3 C2 C4 C5 C6 180.000 0.000 0
TL4 CONST_4 C2 C4 C28 C27 180.000 0.000 0
TL4 CONST_5 C4 C28 C27 C7 0.000 0.000 0
TL4 CONST_6 C28 C27 C7 O8 180.000 0.000 0
TL4 CONST_7 C27 C7 C6 C5 0.000 0.000 0
TL4 CONST_8 C7 C6 C5 C4 0.000 0.000 0
TL4 var_2 C27 C7 O8 C9 -75.870 20.000 1
TL4 var_3 C7 O8 C9 C26 154.539 20.000 1
TL4 var_4 O8 C9 C10 O11 -90.000 20.000 3
TL4 var_5 O8 C9 C26 O25 0.000 20.000 3
TL4 var_6 C9 C26 C12 O11 -30.000 20.000 3
TL4 var_7 C26 C12 C13 C24 0.000 20.000 3
TL4 var_8 C26 C12 O11 C10 30.000 20.000 1
TL4 var_9 C12 O11 C10 C9 -30.000 20.000 1
TL4 var_10 C9 C26 O25 C24 150.000 20.000 1
TL4 var_11 C26 O25 C24 C13 -30.000 20.000 1
TL4 var_12 O25 C24 C13 O14 150.000 20.000 3
TL4 var_13 C24 C13 O14 C15 94.238 20.000 1
TL4 var_14 C13 O14 C15 C23 -102.571 20.000 1
TL4 CONST_9 O14 C15 C16 C17 180.000 0.000 0
TL4 CONST_10 O14 C15 C23 C19 180.000 0.000 0
TL4 CONST_11 C15 C23 C19 C18 0.000 0.000 0
TL4 var_15 C23 C19 C20 N21 0.225 20.000 1
TL4 CONST_12 C19 C20 N22 H221 0.000 0.000 0
TL4 CONST_13 C19 C20 N21 H21 180.000 0.000 0
TL4 CONST_14 C23 C19 C18 C17 0.000 0.000 0
TL4 CONST_15 C19 C18 C17 C16 0.000 0.000 0
TL4 CONST_16 C18 C17 C16 C15 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
TL4 chir_01 C9 O8 C10 C26 positiv
TL4 chir_02 C12 O11 C13 C26 positiv
TL4 chir_03 C13 C12 O14 C24 negativ
TL4 chir_04 C26 C9 C12 O25 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
TL4 plan-1 C4 0.020
TL4 plan-1 C5 0.020
TL4 plan-1 C28 0.020
TL4 plan-1 C2 0.020
TL4 plan-1 C6 0.020
TL4 plan-1 C7 0.020
TL4 plan-1 C27 0.020
TL4 plan-1 H5 0.020
TL4 plan-1 H6 0.020
TL4 plan-1 O8 0.020
TL4 plan-1 H27 0.020
TL4 plan-1 H28 0.020
TL4 plan-2 C15 0.020
TL4 plan-2 O14 0.020
TL4 plan-2 C16 0.020
TL4 plan-2 C23 0.020
TL4 plan-2 C17 0.020
TL4 plan-2 C18 0.020
TL4 plan-2 C19 0.020
TL4 plan-2 H16 0.020
TL4 plan-2 H17 0.020
TL4 plan-2 H18 0.020
TL4 plan-2 C20 0.020
TL4 plan-2 H23 0.020
TL4 plan-3 C20 0.020
TL4 plan-3 C19 0.020
TL4 plan-3 N21 0.020
TL4 plan-3 N22 0.020
TL4 plan-3 H21 0.020
TL4 plan-3 H222 0.020
TL4 plan-3 H221 0.020
TL4 plan-4 N22 0.020
TL4 plan-4 C20 0.020
TL4 plan-4 H221 0.020
TL4 plan-4 H222 0.020
TL4 plan-5 N1 0.020
TL4 plan-5 C2 0.020
TL4 plan-5 HN1 0.020
TL4 plan-5 C4 0.020
TL4 plan-5 N3 0.020
TL4 plan-5 HN32 0.020
TL4 plan-5 HN31 0.020
TL4 plan-6 N3 0.020
TL4 plan-6 C2 0.020
TL4 plan-6 HN31 0.020
TL4 plan-6 HN32 0.020
# ------------------------------------------------------
|
