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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
T33 T33 '3,3'-DEIODO-THYROXINE ' non-polymer 34 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_T33
#
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
T33 "I3'" I I 0.000 0.000 0.000 0.000
T33 "C3'" C CR6 0.000 -1.736 1.068 0.481
T33 "C2'" C CR16 0.000 -2.958 0.424 0.508
T33 "H2'" H H 0.000 -3.018 -0.634 0.284
T33 "C4'" C CR6 0.000 -1.657 2.421 0.779
T33 "O4'" O OH1 0.000 -0.454 3.052 0.759
T33 "HO'4" H H 0.000 -0.048 3.000 1.635
T33 "C5'" C CR16 0.000 -2.807 3.128 1.098
T33 "H5'" H H 0.000 -2.746 4.184 1.330
T33 "C6'" C CR16 0.000 -4.029 2.486 1.120
T33 "H6'" H H 0.000 -4.926 3.039 1.369
T33 "C1'" C CR6 0.000 -4.107 1.133 0.822
T33 O4 O O2 0.000 -5.312 0.502 0.844
T33 C4 C CR6 0.000 -5.782 0.511 -0.430
T33 C3 C CR6 0.000 -6.950 -0.170 -0.745
T33 I3 I I 0.000 -7.989 -1.212 0.746
T33 C2 C CR16 0.000 -7.430 -0.153 -2.041
T33 H2 H H 0.000 -8.346 -0.678 -2.285
T33 C5 C CR16 0.000 -5.097 1.202 -1.419
T33 H5 H H 0.000 -4.186 1.734 -1.176
T33 C6 C CR16 0.000 -5.579 1.209 -2.713
T33 H6 H H 0.000 -5.044 1.748 -3.486
T33 C1 C CR6 0.000 -6.743 0.531 -3.025
T33 C7 C CH2 0.000 -7.265 0.541 -4.438
T33 H71 H H 0.000 -6.979 1.476 -4.924
T33 H72 H H 0.000 -8.354 0.459 -4.423
T33 C8 C CH1 0.000 -6.673 -0.638 -5.210
T33 H8 H H 0.000 -6.962 -1.579 -4.720
T33 N8 N NH2 0.000 -5.209 -0.526 -5.229
T33 HN82 H H 0.000 -4.634 -1.257 -4.826
T33 HN81 H H 0.000 -4.763 0.284 -5.646
T33 C9 C C 0.000 -7.196 -0.627 -6.623
T33 O9 O OC -0.500 -6.577 -0.005 -7.515
T33 O10 O OC -0.500 -8.248 -1.241 -6.906
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
T33 "I3'" n/a "C3'" START
T33 "C3'" "I3'" "C4'" .
T33 "C2'" "C3'" "H2'" .
T33 "H2'" "C2'" . .
T33 "C4'" "C3'" "C5'" .
T33 "O4'" "C4'" "HO'4" .
T33 "HO'4" "O4'" . .
T33 "C5'" "C4'" "C6'" .
T33 "H5'" "C5'" . .
T33 "C6'" "C5'" "C1'" .
T33 "H6'" "C6'" . .
T33 "C1'" "C6'" O4 .
T33 O4 "C1'" C4 .
T33 C4 O4 C5 .
T33 C3 C4 C2 .
T33 I3 C3 . .
T33 C2 C3 H2 .
T33 H2 C2 . .
T33 C5 C4 C6 .
T33 H5 C5 . .
T33 C6 C5 C1 .
T33 H6 C6 . .
T33 C1 C6 C7 .
T33 C7 C1 C8 .
T33 H71 C7 . .
T33 H72 C7 . .
T33 C8 C7 C9 .
T33 H8 C8 . .
T33 N8 C8 HN81 .
T33 HN82 N8 . .
T33 HN81 N8 . .
T33 C9 C8 O10 .
T33 O9 C9 . .
T33 O10 C9 . END
T33 C1 C2 . ADD
T33 "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
T33 C1 C2 double 1.390 0.020
T33 C1 C6 single 1.390 0.020
T33 C7 C1 single 1.511 0.020
T33 C2 C3 single 1.390 0.020
T33 H2 C2 single 1.083 0.020
T33 I3 C3 single 2.090 0.020
T33 C3 C4 double 1.487 0.020
T33 C4 O4 single 1.370 0.020
T33 C5 C4 single 1.390 0.020
T33 O4 "C1'" single 1.370 0.020
T33 C6 C5 double 1.390 0.020
T33 H5 C5 single 1.083 0.020
T33 H6 C6 single 1.083 0.020
T33 C8 C7 single 1.524 0.020
T33 H71 C7 single 1.092 0.020
T33 H72 C7 single 1.092 0.020
T33 N8 C8 single 1.450 0.020
T33 C9 C8 single 1.500 0.020
T33 H8 C8 single 1.099 0.020
T33 HN81 N8 single 1.010 0.020
T33 HN82 N8 single 1.010 0.020
T33 O9 C9 deloc 1.250 0.020
T33 O10 C9 deloc 1.250 0.020
T33 "C1'" "C2'" double 1.390 0.020
T33 "C1'" "C6'" single 1.390 0.020
T33 "C2'" "C3'" single 1.390 0.020
T33 "H2'" "C2'" single 1.083 0.020
T33 "C3'" "I3'" single 2.090 0.020
T33 "C4'" "C3'" double 1.487 0.020
T33 "O4'" "C4'" single 1.362 0.020
T33 "C5'" "C4'" single 1.390 0.020
T33 "HO'4" "O4'" single 0.967 0.020
T33 "C6'" "C5'" double 1.390 0.020
T33 "H5'" "C5'" single 1.083 0.020
T33 "H6'" "C6'" 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
T33 "I3'" "C3'" "C2'" 120.000 3.000
T33 "I3'" "C3'" "C4'" 120.000 3.000
T33 "C2'" "C3'" "C4'" 120.000 3.000
T33 "C3'" "C2'" "H2'" 120.000 3.000
T33 "C3'" "C2'" "C1'" 120.000 3.000
T33 "H2'" "C2'" "C1'" 120.000 3.000
T33 "C3'" "C4'" "O4'" 120.000 3.000
T33 "C3'" "C4'" "C5'" 120.000 3.000
T33 "O4'" "C4'" "C5'" 120.000 3.000
T33 "C4'" "O4'" "HO'4" 109.470 3.000
T33 "C4'" "C5'" "H5'" 120.000 3.000
T33 "C4'" "C5'" "C6'" 120.000 3.000
T33 "H5'" "C5'" "C6'" 120.000 3.000
T33 "C5'" "C6'" "H6'" 120.000 3.000
T33 "C5'" "C6'" "C1'" 120.000 3.000
T33 "H6'" "C6'" "C1'" 120.000 3.000
T33 "C6'" "C1'" O4 120.000 3.000
T33 "C6'" "C1'" "C2'" 120.000 3.000
T33 O4 "C1'" "C2'" 120.000 3.000
T33 "C1'" O4 C4 120.000 3.000
T33 O4 C4 C3 120.000 3.000
T33 O4 C4 C5 120.000 3.000
T33 C3 C4 C5 120.000 3.000
T33 C4 C3 I3 120.000 3.000
T33 C4 C3 C2 120.000 3.000
T33 I3 C3 C2 120.000 3.000
T33 C3 C2 H2 120.000 3.000
T33 C3 C2 C1 120.000 3.000
T33 H2 C2 C1 120.000 3.000
T33 C4 C5 H5 120.000 3.000
T33 C4 C5 C6 120.000 3.000
T33 H5 C5 C6 120.000 3.000
T33 C5 C6 H6 120.000 3.000
T33 C5 C6 C1 120.000 3.000
T33 H6 C6 C1 120.000 3.000
T33 C6 C1 C7 120.000 3.000
T33 C6 C1 C2 120.000 3.000
T33 C7 C1 C2 120.000 3.000
T33 C1 C7 H71 109.470 3.000
T33 C1 C7 H72 109.470 3.000
T33 C1 C7 C8 109.470 3.000
T33 H71 C7 H72 107.900 3.000
T33 H71 C7 C8 109.470 3.000
T33 H72 C7 C8 109.470 3.000
T33 C7 C8 H8 108.340 3.000
T33 C7 C8 N8 109.470 3.000
T33 C7 C8 C9 109.470 3.000
T33 H8 C8 N8 109.470 3.000
T33 H8 C8 C9 108.810 3.000
T33 N8 C8 C9 109.470 3.000
T33 C8 N8 HN82 120.000 3.000
T33 C8 N8 HN81 120.000 3.000
T33 HN82 N8 HN81 120.000 3.000
T33 C8 C9 O9 118.500 3.000
T33 C8 C9 O10 118.500 3.000
T33 O9 C9 O10 123.000 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
T33 CONST_1 "I3'" "C3'" "C2'" "C1'" 180.000 0.000 0
T33 CONST_2 "I3'" "C3'" "C4'" "C5'" 180.000 0.000 0
T33 var_1 "C3'" "C4'" "O4'" "HO'4" -89.949 20.000 1
T33 CONST_3 "C3'" "C4'" "C5'" "C6'" 0.000 0.000 0
T33 CONST_4 "C4'" "C5'" "C6'" "C1'" 0.000 0.000 0
T33 CONST_5 "C5'" "C6'" "C1'" O4 180.000 0.000 0
T33 CONST_6 "C6'" "C1'" "C2'" "C3'" 0.000 0.000 0
T33 var_2 "C6'" "C1'" O4 C4 94.873 20.000 1
T33 var_3 "C1'" O4 C4 C5 -5.716 20.000 1
T33 CONST_7 O4 C4 C3 C2 180.000 0.000 0
T33 CONST_8 C4 C3 C2 C1 0.000 0.000 0
T33 CONST_9 O4 C4 C5 C6 180.000 0.000 0
T33 CONST_10 C4 C5 C6 C1 0.000 0.000 0
T33 CONST_11 C5 C6 C1 C7 180.000 0.000 0
T33 CONST_12 C6 C1 C2 C3 0.000 0.000 0
T33 var_4 C6 C1 C7 C8 89.972 20.000 2
T33 var_5 C1 C7 C8 C9 -179.984 20.000 3
T33 var_6 C7 C8 N8 HN81 -60.014 20.000 1
T33 var_7 C7 C8 C9 O10 -90.043 20.000 3
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
T33 chir_01 C8 C7 N8 C9 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
T33 plan-1 C1 0.020
T33 plan-1 C2 0.020
T33 plan-1 C6 0.020
T33 plan-1 C7 0.020
T33 plan-1 C3 0.020
T33 plan-1 C4 0.020
T33 plan-1 C5 0.020
T33 plan-1 H2 0.020
T33 plan-1 I3 0.020
T33 plan-1 O4 0.020
T33 plan-1 H5 0.020
T33 plan-1 H6 0.020
T33 plan-2 N8 0.020
T33 plan-2 C8 0.020
T33 plan-2 HN81 0.020
T33 plan-2 HN82 0.020
T33 plan-3 C9 0.020
T33 plan-3 C8 0.020
T33 plan-3 O9 0.020
T33 plan-3 O10 0.020
T33 plan-4 "C1'" 0.020
T33 plan-4 O4 0.020
T33 plan-4 "C2'" 0.020
T33 plan-4 "C6'" 0.020
T33 plan-4 "C3'" 0.020
T33 plan-4 "C4'" 0.020
T33 plan-4 "C5'" 0.020
T33 plan-4 "H2'" 0.020
T33 plan-4 "I3'" 0.020
T33 plan-4 "O4'" 0.020
T33 plan-4 "H5'" 0.020
T33 plan-4 "H6'" 0.020
# ------------------------------------------------------
|
