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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
TDI TDI '(3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D' non-polymer 39 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TDI
#
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
TDI "O3'" O OH1 0.000 0.000 0.000 0.000
TDI H1 H H 0.000 0.271 0.810 0.452
TDI "C3'" C CH1 0.000 -1.327 -0.349 0.403
TDI "H3'" H H 0.000 -1.366 -0.543 1.483
TDI "C4'" C CH1 0.000 -1.844 -1.570 -0.391
TDI "H4'" H H 0.000 -1.280 -1.682 -1.328
TDI "C5'" C CH2 0.000 -1.728 -2.841 0.454
TDI "H5'1" H H 0.000 -2.372 -2.753 1.331
TDI "H5'2" H H 0.000 -0.693 -2.970 0.775
TDI S S S2 0.000 -2.241 -4.273 -0.535
TDI CS5 C CH3 0.000 -2.008 -5.596 0.684
TDI HS53 H H 0.000 -2.270 -6.533 0.258
TDI HS52 H H 0.000 -0.992 -5.630 0.994
TDI HS51 H H 0.000 -2.621 -5.420 1.534
TDI "C2'" C CH2 0.000 -2.330 0.768 0.011
TDI "H2'1" H H 0.000 -2.099 1.215 -0.957
TDI "H2'2" H H 0.000 -2.396 1.553 0.767
TDI "N1'" N NT 0.000 -3.627 0.048 -0.071
TDI "C1'" C CH2 0.000 -3.323 -1.261 -0.691
TDI "H1'2" H H 0.000 -3.475 -1.219 -1.771
TDI "H1'1" H H 0.000 -3.953 -2.044 -0.265
TDI C10 C CH2 0.000 -4.459 0.786 -1.030
TDI H101 H H 0.000 -5.284 0.151 -1.360
TDI H102 H H 0.000 -3.853 1.072 -1.893
TDI C9 C CR5 0.000 -5.009 2.023 -0.369
TDI C4 C CR56 0.000 -4.300 3.281 -0.157
TDI N3 N NRD6 0.000 -3.078 3.735 -0.446
TDI C2 C CR16 0.000 -2.728 4.960 -0.120
TDI H2 H H 0.000 -1.728 5.298 -0.362
TDI C8 C CR15 0.000 -6.245 2.176 0.143
TDI H8 H H 0.000 -7.015 1.415 0.145
TDI N7 N NR15 0.000 -6.382 3.432 0.658
TDI HN7 H H 0.000 -7.243 3.802 1.111
TDI C5 C CR56 0.000 -5.213 4.135 0.488
TDI C6 C CR6 0.000 -4.789 5.429 0.812
TDI N1 N NRD6 0.000 -3.551 5.792 0.491
TDI N6 N NH2 0.000 -5.642 6.312 1.453
TDI HN62 H H 0.000 -5.332 7.251 1.687
TDI HN61 H H 0.000 -6.587 6.032 1.698
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
TDI "O3'" n/a "C3'" START
TDI H1 "O3'" . .
TDI "C3'" "O3'" "C2'" .
TDI "H3'" "C3'" . .
TDI "C4'" "C3'" "C5'" .
TDI "H4'" "C4'" . .
TDI "C5'" "C4'" S .
TDI "H5'1" "C5'" . .
TDI "H5'2" "C5'" . .
TDI S "C5'" CS5 .
TDI CS5 S HS51 .
TDI HS53 CS5 . .
TDI HS52 CS5 . .
TDI HS51 CS5 . .
TDI "C2'" "C3'" "N1'" .
TDI "H2'1" "C2'" . .
TDI "H2'2" "C2'" . .
TDI "N1'" "C2'" C10 .
TDI "C1'" "N1'" "H1'1" .
TDI "H1'2" "C1'" . .
TDI "H1'1" "C1'" . .
TDI C10 "N1'" C9 .
TDI H101 C10 . .
TDI H102 C10 . .
TDI C9 C10 C8 .
TDI C4 C9 N3 .
TDI N3 C4 C2 .
TDI C2 N3 H2 .
TDI H2 C2 . .
TDI C8 C9 N7 .
TDI H8 C8 . .
TDI N7 C8 C5 .
TDI HN7 N7 . .
TDI C5 N7 C6 .
TDI C6 C5 N6 .
TDI N1 C6 . .
TDI N6 C6 HN61 .
TDI HN62 N6 . .
TDI HN61 N6 . END
TDI C2 N1 . ADD
TDI C4 C5 . ADD
TDI "C4'" "C1'" . 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
TDI C2 N1 double 1.337 0.020
TDI C2 N3 single 1.337 0.020
TDI H2 C2 single 1.083 0.020
TDI C4 C5 single 1.490 0.020
TDI C4 C9 single 1.490 0.020
TDI N3 C4 double 1.355 0.020
TDI C6 C5 double 1.490 0.020
TDI C5 N7 single 1.340 0.020
TDI N6 C6 single 1.355 0.020
TDI N1 C6 single 1.350 0.020
TDI CS5 S single 1.762 0.020
TDI HS51 CS5 single 1.059 0.020
TDI HS52 CS5 single 1.059 0.020
TDI HS53 CS5 single 1.059 0.020
TDI S "C5'" single 1.762 0.020
TDI "C5'" "C4'" single 1.524 0.020
TDI "H5'1" "C5'" single 1.092 0.020
TDI "H5'2" "C5'" single 1.092 0.020
TDI "C4'" "C1'" single 1.524 0.020
TDI "C4'" "C3'" single 1.524 0.020
TDI "H4'" "C4'" single 1.099 0.020
TDI "C1'" "N1'" single 1.469 0.020
TDI "H1'1" "C1'" single 1.092 0.020
TDI "H1'2" "C1'" single 1.092 0.020
TDI C10 "N1'" single 1.469 0.020
TDI "N1'" "C2'" single 1.469 0.020
TDI C9 C10 single 1.510 0.020
TDI H101 C10 single 1.092 0.020
TDI H102 C10 single 1.092 0.020
TDI C8 C9 double 1.387 0.020
TDI N7 C8 single 1.350 0.020
TDI H8 C8 single 1.083 0.020
TDI HN7 N7 single 1.040 0.020
TDI HN61 N6 single 1.010 0.020
TDI HN62 N6 single 1.010 0.020
TDI "C2'" "C3'" single 1.524 0.020
TDI "H2'1" "C2'" single 1.092 0.020
TDI "H2'2" "C2'" single 1.092 0.020
TDI "C3'" "O3'" single 1.432 0.020
TDI "H3'" "C3'" single 1.099 0.020
TDI H1 "O3'" single 0.967 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
TDI H1 "O3'" "C3'" 109.470 3.000
TDI "O3'" "C3'" "H3'" 109.470 3.000
TDI "O3'" "C3'" "C4'" 109.470 3.000
TDI "O3'" "C3'" "C2'" 109.470 3.000
TDI "H3'" "C3'" "C4'" 108.340 3.000
TDI "H3'" "C3'" "C2'" 108.340 3.000
TDI "C4'" "C3'" "C2'" 111.000 3.000
TDI "C3'" "C4'" "H4'" 108.340 3.000
TDI "C3'" "C4'" "C5'" 111.000 3.000
TDI "C3'" "C4'" "C1'" 111.000 3.000
TDI "H4'" "C4'" "C5'" 108.340 3.000
TDI "H4'" "C4'" "C1'" 108.340 3.000
TDI "C5'" "C4'" "C1'" 109.470 3.000
TDI "C4'" "C5'" "H5'1" 109.470 3.000
TDI "C4'" "C5'" "H5'2" 109.470 3.000
TDI "C4'" "C5'" S 109.500 3.000
TDI "H5'1" "C5'" "H5'2" 107.900 3.000
TDI "H5'1" "C5'" S 109.500 3.000
TDI "H5'2" "C5'" S 109.500 3.000
TDI "C5'" S CS5 100.003 3.000
TDI S CS5 HS53 109.500 3.000
TDI S CS5 HS52 109.500 3.000
TDI S CS5 HS51 109.500 3.000
TDI HS53 CS5 HS52 109.470 3.000
TDI HS53 CS5 HS51 109.470 3.000
TDI HS52 CS5 HS51 109.470 3.000
TDI "C3'" "C2'" "H2'1" 109.470 3.000
TDI "C3'" "C2'" "H2'2" 109.470 3.000
TDI "C3'" "C2'" "N1'" 109.500 3.000
TDI "H2'1" "C2'" "H2'2" 107.900 3.000
TDI "H2'1" "C2'" "N1'" 109.470 3.000
TDI "H2'2" "C2'" "N1'" 109.470 3.000
TDI "C2'" "N1'" "C1'" 109.470 3.000
TDI "C2'" "N1'" C10 109.470 3.000
TDI "C1'" "N1'" C10 109.470 3.000
TDI "N1'" "C1'" "H1'2" 109.470 3.000
TDI "N1'" "C1'" "H1'1" 109.470 3.000
TDI "N1'" "C1'" "C4'" 109.500 3.000
TDI "H1'2" "C1'" "H1'1" 107.900 3.000
TDI "H1'2" "C1'" "C4'" 109.470 3.000
TDI "H1'1" "C1'" "C4'" 109.470 3.000
TDI "N1'" C10 H101 109.470 3.000
TDI "N1'" C10 H102 109.470 3.000
TDI "N1'" C10 C9 109.500 3.000
TDI H101 C10 H102 107.900 3.000
TDI H101 C10 C9 109.470 3.000
TDI H102 C10 C9 109.470 3.000
TDI C10 C9 C4 126.000 3.000
TDI C10 C9 C8 126.000 3.000
TDI C4 C9 C8 108.000 3.000
TDI C9 C4 N3 120.000 3.000
TDI C9 C4 C5 108.000 3.000
TDI N3 C4 C5 120.000 3.000
TDI C4 N3 C2 120.000 3.000
TDI N3 C2 H2 120.000 3.000
TDI N3 C2 N1 120.000 3.000
TDI H2 C2 N1 120.000 3.000
TDI C9 C8 H8 126.000 3.000
TDI C9 C8 N7 108.000 3.000
TDI H8 C8 N7 126.000 3.000
TDI C8 N7 HN7 126.000 3.000
TDI C8 N7 C5 108.000 3.000
TDI HN7 N7 C5 126.000 3.000
TDI N7 C5 C6 132.000 3.000
TDI N7 C5 C4 108.000 3.000
TDI C6 C5 C4 120.000 3.000
TDI C5 C6 N1 120.000 3.000
TDI C5 C6 N6 120.000 3.000
TDI N1 C6 N6 120.000 3.000
TDI C6 N1 C2 120.000 3.000
TDI C6 N6 HN62 120.000 3.000
TDI C6 N6 HN61 120.000 3.000
TDI HN62 N6 HN61 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
TDI var_1 H1 "O3'" "C3'" "C2'" 61.451 20.000 1
TDI var_2 "O3'" "C3'" "C4'" "C5'" 90.000 20.000 3
TDI var_3 "C3'" "C4'" "C1'" "N1'" 0.000 20.000 3
TDI var_4 "C3'" "C4'" "C5'" S -176.408 20.000 3
TDI var_5 "C4'" "C5'" S CS5 179.989 20.000 1
TDI var_6 "C5'" S CS5 HS51 59.990 20.000 1
TDI var_7 "O3'" "C3'" "C2'" "N1'" 150.000 20.000 3
TDI var_8 "C3'" "C2'" "N1'" C10 -150.000 20.000 1
TDI var_9 "C2'" "N1'" "C1'" "C4'" 30.000 20.000 1
TDI var_10 "C2'" "N1'" C10 C9 -77.266 20.000 1
TDI var_11 "N1'" C10 C9 C8 -99.922 20.000 2
TDI CONST_1 C10 C9 C4 N3 0.000 0.000 0
TDI CONST_2 C9 C4 C5 N7 0.000 0.000 0
TDI CONST_3 C9 C4 N3 C2 180.000 0.000 0
TDI CONST_4 C4 N3 C2 N1 0.000 0.000 0
TDI CONST_5 N3 C2 N1 C6 0.000 0.000 0
TDI CONST_6 C10 C9 C8 N7 180.000 0.000 0
TDI CONST_7 C9 C8 N7 C5 0.000 0.000 0
TDI CONST_8 C8 N7 C5 C6 180.000 0.000 0
TDI CONST_9 N7 C5 C6 N6 0.000 0.000 0
TDI CONST_10 C5 C6 N1 C2 0.000 0.000 0
TDI CONST_11 C5 C6 N6 HN61 0.005 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
TDI chir_01 "C4'" "C5'" "C1'" "C3'" negativ
TDI chir_02 "N1'" "C1'" C10 "C2'" positiv
TDI chir_03 "C3'" "C4'" "C2'" "O3'" 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
TDI plan-1 C2 0.020
TDI plan-1 N1 0.020
TDI plan-1 N3 0.020
TDI plan-1 H2 0.020
TDI plan-1 C6 0.020
TDI plan-1 C5 0.020
TDI plan-1 N6 0.020
TDI plan-1 C4 0.020
TDI plan-1 C9 0.020
TDI plan-1 C8 0.020
TDI plan-1 N7 0.020
TDI plan-1 C10 0.020
TDI plan-1 H8 0.020
TDI plan-1 HN7 0.020
TDI plan-1 HN62 0.020
TDI plan-1 HN61 0.020
TDI plan-2 N6 0.020
TDI plan-2 C6 0.020
TDI plan-2 HN61 0.020
TDI plan-2 HN62 0.020
# ------------------------------------------------------
|
