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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
P28 P28 '3',5'-DINITRO-N-ACETYL-L-THYRONINE ' non-polymer 43 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P28
#
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
P28 O52 O O -1.000 0.000 0.000 0.000
P28 N5 N N 1.000 -0.370 -0.909 -0.779
P28 O51 O O 0.000 0.284 -1.221 -1.802
P28 "C5'" C CR6 0.000 -1.573 -1.612 -0.492
P28 "C4'" C CR6 0.000 -2.025 -2.631 -1.332
P28 "O4'" O OH1 0.000 -1.308 -2.965 -2.445
P28 HO4 H H 0.000 -1.907 -3.308 -3.123
P28 "C3'" C CR6 0.000 -3.208 -3.307 -1.034
P28 N3 N N 1.000 -3.683 -4.350 -1.876
P28 O32 O O -1.000 -4.751 -4.934 -1.573
P28 O31 O O 0.000 -3.022 -4.652 -2.897
P28 "C2'" C CR16 0.000 -3.939 -2.965 0.104
P28 "H2'" H H 0.000 -4.858 -3.486 0.343
P28 "C6'" C CR16 0.000 -2.305 -1.270 0.645
P28 "H6'" H H 0.000 -1.961 -0.480 1.301
P28 "C1'" C CR6 0.000 -3.476 -1.952 0.924
P28 O41 O O2 0.000 -4.201 -1.613 2.053
P28 C4 C CR6 0.000 -5.550 -1.485 1.924
P28 C3 C CR16 0.000 -6.398 -2.054 2.874
P28 H3 H H 0.000 -5.984 -2.598 3.714
P28 C2 C CR16 0.000 -7.781 -1.922 2.742
P28 H2 H H 0.000 -8.444 -2.361 3.477
P28 C5 C CR16 0.000 -6.084 -0.786 0.842
P28 H5 H H 0.000 -5.426 -0.345 0.104
P28 C6 C CR16 0.000 -7.467 -0.654 0.711
P28 H6 H H 0.000 -7.887 -0.112 -0.127
P28 C1 C CR6 0.000 -8.297 -1.225 1.663
P28 C7 C CH2 0.000 -9.793 -1.082 1.520
P28 H71 H H 0.000 -9.989 -0.128 1.025
P28 H72 H H 0.000 -10.221 -1.064 2.524
P28 C8 C CH1 0.000 -10.429 -2.219 0.711
P28 H8 H H 0.000 -10.224 -3.165 1.232
P28 C9 C C 0.000 -11.937 -2.030 0.646
P28 O10 O OC -0.500 -12.398 -1.883 -0.507
P28 O9 O OC -0.500 -12.666 -2.016 1.662
P28 N8 N NH1 0.000 -9.857 -2.300 -0.609
P28 HN8 H H 0.000 -9.919 -1.491 -1.210
P28 C81 C C 0.000 -9.226 -3.432 -1.095
P28 O81 O O 0.000 -9.068 -4.489 -0.495
P28 C82 C CH3 0.000 -8.710 -3.293 -2.489
P28 H823 H H 0.000 -9.181 -4.009 -3.111
P28 H822 H H 0.000 -8.922 -2.320 -2.846
P28 H821 H H 0.000 -7.664 -3.453 -2.494
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
P28 O52 n/a N5 START
P28 N5 O52 "C5'" .
P28 O51 N5 . .
P28 "C5'" N5 "C6'" .
P28 "C4'" "C5'" "C3'" .
P28 "O4'" "C4'" HO4 .
P28 HO4 "O4'" . .
P28 "C3'" "C4'" "C2'" .
P28 N3 "C3'" O31 .
P28 O32 N3 . .
P28 O31 N3 . .
P28 "C2'" "C3'" "H2'" .
P28 "H2'" "C2'" . .
P28 "C6'" "C5'" "C1'" .
P28 "H6'" "C6'" . .
P28 "C1'" "C6'" O41 .
P28 O41 "C1'" C4 .
P28 C4 O41 C5 .
P28 C3 C4 C2 .
P28 H3 C3 . .
P28 C2 C3 H2 .
P28 H2 C2 . .
P28 C5 C4 C6 .
P28 H5 C5 . .
P28 C6 C5 C1 .
P28 H6 C6 . .
P28 C1 C6 C7 .
P28 C7 C1 C8 .
P28 H71 C7 . .
P28 H72 C7 . .
P28 C8 C7 N8 .
P28 H8 C8 . .
P28 C9 C8 O9 .
P28 O10 C9 . .
P28 O9 C9 . .
P28 N8 C8 C81 .
P28 HN8 N8 . .
P28 C81 N8 C82 .
P28 O81 C81 . .
P28 C82 C81 H821 .
P28 H823 C82 . .
P28 H822 C82 . .
P28 H821 C82 . END
P28 C1 C2 . ADD
P28 "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
P28 C1 C2 double 1.390 0.020
P28 C1 C6 single 1.390 0.020
P28 C7 C1 single 1.511 0.020
P28 C2 C3 single 1.390 0.020
P28 H2 C2 single 1.083 0.020
P28 C3 C4 double 1.390 0.020
P28 H3 C3 single 1.083 0.020
P28 C5 C4 single 1.390 0.020
P28 C4 O41 single 1.370 0.020
P28 C6 C5 double 1.390 0.020
P28 H5 C5 single 1.083 0.020
P28 H6 C6 single 1.083 0.020
P28 C8 C7 single 1.524 0.020
P28 H71 C7 single 1.092 0.020
P28 H72 C7 single 1.092 0.020
P28 C9 C8 single 1.500 0.020
P28 N8 C8 single 1.450 0.020
P28 H8 C8 single 1.099 0.020
P28 O9 C9 deloc 1.250 0.020
P28 O10 C9 deloc 1.250 0.020
P28 C81 N8 single 1.330 0.020
P28 HN8 N8 single 1.010 0.020
P28 C82 C81 single 1.500 0.020
P28 O81 C81 double 1.220 0.020
P28 H821 C82 single 1.059 0.020
P28 H822 C82 single 1.059 0.020
P28 H823 C82 single 1.059 0.020
P28 O41 "C1'" single 1.370 0.020
P28 "C1'" "C2'" double 1.390 0.020
P28 "C1'" "C6'" single 1.390 0.020
P28 "C2'" "C3'" single 1.390 0.020
P28 "H2'" "C2'" single 1.083 0.020
P28 N3 "C3'" single 1.400 0.020
P28 "C3'" "C4'" double 1.487 0.020
P28 O31 N3 double 1.220 0.020
P28 O32 N3 single 1.400 0.020
P28 "O4'" "C4'" single 1.362 0.020
P28 "C4'" "C5'" single 1.487 0.020
P28 HO4 "O4'" single 0.967 0.020
P28 "C5'" N5 single 1.400 0.020
P28 "C6'" "C5'" double 1.390 0.020
P28 O51 N5 double 1.220 0.020
P28 N5 O52 single 1.400 0.020
P28 "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
P28 O52 N5 O51 120.000 3.000
P28 O52 N5 "C5'" 120.000 3.000
P28 O51 N5 "C5'" 120.000 3.000
P28 N5 "C5'" "C4'" 120.000 3.000
P28 N5 "C5'" "C6'" 120.000 3.000
P28 "C4'" "C5'" "C6'" 120.000 3.000
P28 "C5'" "C4'" "O4'" 120.000 3.000
P28 "C5'" "C4'" "C3'" 120.000 3.000
P28 "O4'" "C4'" "C3'" 120.000 3.000
P28 "C4'" "O4'" HO4 109.470 3.000
P28 "C4'" "C3'" N3 120.000 3.000
P28 "C4'" "C3'" "C2'" 120.000 3.000
P28 N3 "C3'" "C2'" 120.000 3.000
P28 "C3'" N3 O32 120.000 3.000
P28 "C3'" N3 O31 120.000 3.000
P28 O32 N3 O31 120.000 3.000
P28 "C3'" "C2'" "H2'" 120.000 3.000
P28 "C3'" "C2'" "C1'" 120.000 3.000
P28 "H2'" "C2'" "C1'" 120.000 3.000
P28 "C5'" "C6'" "H6'" 120.000 3.000
P28 "C5'" "C6'" "C1'" 120.000 3.000
P28 "H6'" "C6'" "C1'" 120.000 3.000
P28 "C6'" "C1'" O41 120.000 3.000
P28 "C6'" "C1'" "C2'" 120.000 3.000
P28 O41 "C1'" "C2'" 120.000 3.000
P28 "C1'" O41 C4 120.000 3.000
P28 O41 C4 C3 120.000 3.000
P28 O41 C4 C5 120.000 3.000
P28 C3 C4 C5 120.000 3.000
P28 C4 C3 H3 120.000 3.000
P28 C4 C3 C2 120.000 3.000
P28 H3 C3 C2 120.000 3.000
P28 C3 C2 H2 120.000 3.000
P28 C3 C2 C1 120.000 3.000
P28 H2 C2 C1 120.000 3.000
P28 C4 C5 H5 120.000 3.000
P28 C4 C5 C6 120.000 3.000
P28 H5 C5 C6 120.000 3.000
P28 C5 C6 H6 120.000 3.000
P28 C5 C6 C1 120.000 3.000
P28 H6 C6 C1 120.000 3.000
P28 C6 C1 C7 120.000 3.000
P28 C6 C1 C2 120.000 3.000
P28 C7 C1 C2 120.000 3.000
P28 C1 C7 H71 109.470 3.000
P28 C1 C7 H72 109.470 3.000
P28 C1 C7 C8 109.470 3.000
P28 H71 C7 H72 107.900 3.000
P28 H71 C7 C8 109.470 3.000
P28 H72 C7 C8 109.470 3.000
P28 C7 C8 H8 108.340 3.000
P28 C7 C8 C9 109.470 3.000
P28 C7 C8 N8 110.000 3.000
P28 H8 C8 C9 108.810 3.000
P28 H8 C8 N8 108.550 3.000
P28 C9 C8 N8 111.600 3.000
P28 C8 C9 O10 118.500 3.000
P28 C8 C9 O9 118.500 3.000
P28 O10 C9 O9 123.000 3.000
P28 C8 N8 HN8 118.500 3.000
P28 C8 N8 C81 121.500 3.000
P28 HN8 N8 C81 120.000 3.000
P28 N8 C81 O81 123.000 3.000
P28 N8 C81 C82 116.500 3.000
P28 O81 C81 C82 123.000 3.000
P28 C81 C82 H823 109.470 3.000
P28 C81 C82 H822 109.470 3.000
P28 C81 C82 H821 109.470 3.000
P28 H823 C82 H822 109.470 3.000
P28 H823 C82 H821 109.470 3.000
P28 H822 C82 H821 109.470 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
P28 var_1 O52 N5 "C5'" "C6'" 0.046 20.000 1
P28 CONST_1 N5 "C5'" "C4'" "C3'" 180.000 0.000 0
P28 var_2 "C5'" "C4'" "O4'" HO4 -151.081 20.000 1
P28 CONST_2 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
P28 var_3 "C4'" "C3'" N3 O31 -0.117 20.000 1
P28 CONST_3 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
P28 CONST_4 N5 "C5'" "C6'" "C1'" 180.000 0.000 0
P28 CONST_5 "C5'" "C6'" "C1'" O41 180.000 0.000 0
P28 CONST_6 "C6'" "C1'" "C2'" "C3'" 0.000 0.000 0
P28 var_4 "C6'" "C1'" O41 C4 135.034 20.000 1
P28 var_5 "C1'" O41 C4 C5 -45.058 20.000 1
P28 CONST_7 O41 C4 C3 C2 180.000 0.000 0
P28 CONST_8 C4 C3 C2 C1 0.000 0.000 0
P28 CONST_9 O41 C4 C5 C6 180.000 0.000 0
P28 CONST_10 C4 C5 C6 C1 0.000 0.000 0
P28 CONST_11 C5 C6 C1 C7 180.000 0.000 0
P28 CONST_12 C6 C1 C2 C3 0.000 0.000 0
P28 var_6 C6 C1 C7 C8 90.001 20.000 2
P28 var_7 C1 C7 C8 N8 -58.176 20.000 3
P28 var_8 C7 C8 C9 O9 -61.037 20.000 3
P28 var_9 C7 C8 N8 C81 121.298 20.000 3
P28 CONST_13 C8 N8 C81 C82 180.000 0.000 0
P28 var_10 N8 C81 C82 H821 120.737 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
P28 chir_01 C8 C7 C9 N8 negativ
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
P28 plan-1 C1 0.020
P28 plan-1 C2 0.020
P28 plan-1 C6 0.020
P28 plan-1 C7 0.020
P28 plan-1 C3 0.020
P28 plan-1 C4 0.020
P28 plan-1 C5 0.020
P28 plan-1 H2 0.020
P28 plan-1 H3 0.020
P28 plan-1 O41 0.020
P28 plan-1 H5 0.020
P28 plan-1 H6 0.020
P28 plan-2 C9 0.020
P28 plan-2 C8 0.020
P28 plan-2 O9 0.020
P28 plan-2 O10 0.020
P28 plan-3 N8 0.020
P28 plan-3 C8 0.020
P28 plan-3 C81 0.020
P28 plan-3 HN8 0.020
P28 plan-4 C81 0.020
P28 plan-4 N8 0.020
P28 plan-4 C82 0.020
P28 plan-4 O81 0.020
P28 plan-4 HN8 0.020
P28 plan-5 "C1'" 0.020
P28 plan-5 O41 0.020
P28 plan-5 "C2'" 0.020
P28 plan-5 "C6'" 0.020
P28 plan-5 "C3'" 0.020
P28 plan-5 "C4'" 0.020
P28 plan-5 "C5'" 0.020
P28 plan-5 "H2'" 0.020
P28 plan-5 N3 0.020
P28 plan-5 "O4'" 0.020
P28 plan-5 N5 0.020
P28 plan-5 "H6'" 0.020
P28 plan-6 N3 0.020
P28 plan-6 "C3'" 0.020
P28 plan-6 O31 0.020
P28 plan-6 O32 0.020
P28 plan-7 N5 0.020
P28 plan-7 "C5'" 0.020
P28 plan-7 O51 0.020
P28 plan-7 O52 0.020
# ------------------------------------------------------
|
