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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
ZTH ZTH '(S)-1'-(2',3'-DIHYDROXYPROPYL)-THYMI' non-polymer 29 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZTH
#
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
ZTH OXT O OP -0.666 0.000 0.000 0.000
ZTH P P P 0.000 -0.739 -1.268 0.370
ZTH O1P O OP -0.666 -0.184 -1.814 1.668
ZTH O2P O OP -0.666 -0.559 -2.293 -0.727
ZTH O3G O O2 0.000 -2.304 -0.942 0.550
ZTH C3G C CH2 0.000 -3.139 -0.510 -0.526
ZTH H3G1 H H 0.000 -3.146 -1.271 -1.309
ZTH H3G2 H H 0.000 -2.751 0.426 -0.934
ZTH C2G C CH1 0.000 -4.563 -0.292 -0.011
ZTH H2G H H 0.000 -4.920 -1.209 0.478
ZTH O2G O OH1 0.000 -4.571 0.784 0.929
ZTH H2 H H 0.000 -4.257 1.590 0.497
ZTH C1G C CH2 0.000 -5.483 0.050 -1.186
ZTH H1G1 H H 0.000 -5.476 -0.773 -1.904
ZTH H1G2 H H 0.000 -5.128 0.960 -1.673
ZTH N1 N NR6 0.000 -6.847 0.258 -0.692
ZTH C2 C CR6 0.000 -7.239 1.489 -0.317
ZTH O2 O O 0.000 -6.455 2.416 -0.390
ZTH N3 N NR16 0.000 -8.485 1.710 0.139
ZTH H3 H H 0.000 -8.770 2.668 0.426
ZTH C6 C CR16 0.000 -7.708 -0.801 -0.614
ZTH H6 H H 0.000 -7.383 -1.790 -0.914
ZTH C5 C CR6 0.000 -8.966 -0.609 -0.159
ZTH C5M C CH3 0.000 -9.929 -1.764 -0.065
ZTH H5M3 H H 0.000 -10.071 -2.185 -1.027
ZTH H5M2 H H 0.000 -9.536 -2.499 0.588
ZTH H5M1 H H 0.000 -10.858 -1.419 0.309
ZTH C4 C CR6 0.000 -9.366 0.693 0.227
ZTH O4 O O 0.000 -10.494 0.891 0.640
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
ZTH OXT n/a P START
ZTH P OXT O3G .
ZTH O1P P . .
ZTH O2P P . .
ZTH O3G P C3G .
ZTH C3G O3G C2G .
ZTH H3G1 C3G . .
ZTH H3G2 C3G . .
ZTH C2G C3G C1G .
ZTH H2G C2G . .
ZTH O2G C2G H2 .
ZTH H2 O2G . .
ZTH C1G C2G N1 .
ZTH H1G1 C1G . .
ZTH H1G2 C1G . .
ZTH N1 C1G C6 .
ZTH C2 N1 N3 .
ZTH O2 C2 . .
ZTH N3 C2 H3 .
ZTH H3 N3 . .
ZTH C6 N1 C5 .
ZTH H6 C6 . .
ZTH C5 C6 C4 .
ZTH C5M C5 H5M1 .
ZTH H5M3 C5M . .
ZTH H5M2 C5M . .
ZTH H5M1 C5M . .
ZTH C4 C5 O4 .
ZTH O4 C4 . END
ZTH C4 N3 . 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
ZTH O4 C4 double 1.250 0.020
ZTH C4 N3 single 1.337 0.020
ZTH C4 C5 single 1.487 0.020
ZTH N3 C2 single 1.337 0.020
ZTH O2 C2 double 1.250 0.020
ZTH C2 N1 single 1.410 0.020
ZTH C5M C5 single 1.506 0.020
ZTH C5 C6 double 1.390 0.020
ZTH C6 N1 single 1.337 0.020
ZTH N1 C1G single 1.465 0.020
ZTH C1G C2G single 1.524 0.020
ZTH O2G C2G single 1.432 0.020
ZTH C2G C3G single 1.524 0.020
ZTH P OXT deloc 1.510 0.020
ZTH C3G O3G single 1.426 0.020
ZTH O3G P single 1.610 0.020
ZTH O1P P deloc 1.510 0.020
ZTH O2P P deloc 1.510 0.020
ZTH H3 N3 single 1.040 0.020
ZTH H5M1 C5M single 1.059 0.020
ZTH H5M2 C5M single 1.059 0.020
ZTH H5M3 C5M single 1.059 0.020
ZTH H6 C6 single 1.083 0.020
ZTH H1G1 C1G single 1.092 0.020
ZTH H1G2 C1G single 1.092 0.020
ZTH H2G C2G single 1.099 0.020
ZTH H3G1 C3G single 1.092 0.020
ZTH H3G2 C3G single 1.092 0.020
ZTH H2 O2G 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
ZTH OXT P O1P 119.900 3.000
ZTH OXT P O2P 119.900 3.000
ZTH OXT P O3G 108.200 3.000
ZTH O1P P O2P 119.900 3.000
ZTH O1P P O3G 108.200 3.000
ZTH O2P P O3G 108.200 3.000
ZTH P O3G C3G 120.500 3.000
ZTH O3G C3G H3G1 109.470 3.000
ZTH O3G C3G H3G2 109.470 3.000
ZTH O3G C3G C2G 109.470 3.000
ZTH H3G1 C3G H3G2 107.900 3.000
ZTH H3G1 C3G C2G 109.470 3.000
ZTH H3G2 C3G C2G 109.470 3.000
ZTH C3G C2G H2G 108.340 3.000
ZTH C3G C2G O2G 109.470 3.000
ZTH C3G C2G C1G 109.470 3.000
ZTH H2G C2G O2G 109.470 3.000
ZTH H2G C2G C1G 108.340 3.000
ZTH O2G C2G C1G 109.470 3.000
ZTH C2G O2G H2 109.470 3.000
ZTH C2G C1G H1G1 109.470 3.000
ZTH C2G C1G H1G2 109.470 3.000
ZTH C2G C1G N1 109.470 3.000
ZTH H1G1 C1G H1G2 107.900 3.000
ZTH H1G1 C1G N1 109.470 3.000
ZTH H1G2 C1G N1 109.470 3.000
ZTH C1G N1 C2 120.000 3.000
ZTH C1G N1 C6 120.000 3.000
ZTH C2 N1 C6 120.000 3.000
ZTH N1 C2 O2 120.000 3.000
ZTH N1 C2 N3 120.000 3.000
ZTH O2 C2 N3 120.000 3.000
ZTH C2 N3 H3 120.000 3.000
ZTH C2 N3 C4 120.000 3.000
ZTH H3 N3 C4 120.000 3.000
ZTH N1 C6 H6 120.000 3.000
ZTH N1 C6 C5 120.000 3.000
ZTH H6 C6 C5 120.000 3.000
ZTH C6 C5 C5M 120.000 3.000
ZTH C6 C5 C4 120.000 3.000
ZTH C5M C5 C4 120.000 3.000
ZTH C5 C5M H5M3 109.470 3.000
ZTH C5 C5M H5M2 109.470 3.000
ZTH C5 C5M H5M1 109.470 3.000
ZTH H5M3 C5M H5M2 109.470 3.000
ZTH H5M3 C5M H5M1 109.470 3.000
ZTH H5M2 C5M H5M1 109.470 3.000
ZTH C5 C4 O4 120.000 3.000
ZTH C5 C4 N3 120.000 3.000
ZTH O4 C4 N3 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
ZTH var_1 OXT P O3G C3G 65.008 20.000 1
ZTH var_2 P O3G C3G C2G 179.950 20.000 1
ZTH var_3 O3G C3G C2G C1G -175.011 20.000 3
ZTH var_4 C3G C2G O2G H2 59.955 20.000 1
ZTH var_5 C3G C2G C1G N1 -179.979 20.000 3
ZTH var_6 C2G C1G N1 C6 -89.737 20.000 1
ZTH CONST_1 C1G N1 C2 N3 180.000 0.000 0
ZTH CONST_2 N1 C2 N3 C4 0.000 0.000 0
ZTH CONST_3 C1G N1 C6 C5 180.000 0.000 0
ZTH CONST_4 N1 C6 C5 C4 0.000 0.000 0
ZTH var_7 C6 C5 C5M H5M1 -179.978 20.000 1
ZTH CONST_5 C6 C5 C4 O4 180.000 0.000 0
ZTH CONST_6 C5 C4 N3 C2 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
ZTH chir_01 C2G C1G O2G C3G 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
ZTH plan-1 C4 0.020
ZTH plan-1 O4 0.020
ZTH plan-1 N3 0.020
ZTH plan-1 C5 0.020
ZTH plan-1 C2 0.020
ZTH plan-1 C6 0.020
ZTH plan-1 N1 0.020
ZTH plan-1 H3 0.020
ZTH plan-1 O2 0.020
ZTH plan-1 C5M 0.020
ZTH plan-1 H6 0.020
ZTH plan-1 C1G 0.020
# ------------------------------------------------------
|
