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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
ZAD ZAD '(S)-1'-(2',3'-DIHYDROXYPROPYL)-ADENI' non-polymer 29 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZAD
#
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
ZAD OXT O OP -0.666 0.000 0.000 0.000
ZAD P P P 0.000 0.909 1.190 -0.219
ZAD O2P O OP -0.666 1.298 1.835 1.093
ZAD O1P O OP -0.666 2.006 0.726 -1.152
ZAD O3G O O2 0.000 -0.072 2.168 -1.008
ZAD C3G C CH2 0.000 0.218 3.560 -1.116
ZAD H3G1 H H 0.000 1.262 3.722 -0.843
ZAD H3G2 H H 0.000 -0.427 4.107 -0.424
ZAD C2G C CH1 0.000 -0.021 4.056 -2.533
ZAD H2G H H 0.000 -0.019 5.155 -2.568
ZAD O2G O OH1 0.000 0.961 3.520 -3.411
ZAD HA H H 0.000 0.800 2.574 -3.532
ZAD C1G C CH2 0.000 -1.359 3.504 -2.989
ZAD H1G1 H H 0.000 -2.124 3.892 -2.313
ZAD H1G2 H H 0.000 -1.315 2.416 -2.901
ZAD N9 N NR5 0.000 -1.692 3.871 -4.368
ZAD C8 C CR15 0.000 -1.432 3.151 -5.458
ZAD H8 H H 0.000 -0.906 2.205 -5.456
ZAD N7 N NRD5 0.000 -1.913 3.758 -6.567
ZAD C5 C CR56 0.000 -2.511 4.915 -6.121
ZAD C4 C CR56 0.000 -2.367 4.991 -4.746
ZAD C6 C CR6 0.000 -3.148 5.963 -6.787
ZAD N6 N NH2 0.000 -3.333 5.946 -8.112
ZAD H6N2 H H 0.000 -2.755 6.519 -8.704
ZAD H6N1 H H 0.000 -4.050 5.360 -8.507
ZAD N1 N NRD6 0.000 -3.618 6.974 -6.029
ZAD C2 C CR16 0.000 -3.471 7.000 -4.704
ZAD H2 H H 0.000 -3.864 7.847 -4.156
ZAD N3 N NRD6 0.000 -2.855 6.020 -4.019
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
ZAD OXT n/a P START
ZAD P OXT O3G .
ZAD O2P P . .
ZAD O1P P . .
ZAD O3G P C3G .
ZAD C3G O3G C2G .
ZAD H3G1 C3G . .
ZAD H3G2 C3G . .
ZAD C2G C3G C1G .
ZAD H2G C2G . .
ZAD O2G C2G HA .
ZAD HA O2G . .
ZAD C1G C2G N9 .
ZAD H1G1 C1G . .
ZAD H1G2 C1G . .
ZAD N9 C1G C8 .
ZAD C8 N9 N7 .
ZAD H8 C8 . .
ZAD N7 C8 C5 .
ZAD C5 N7 C6 .
ZAD C4 C5 . .
ZAD C6 C5 N1 .
ZAD N6 C6 H6N1 .
ZAD H6N2 N6 . .
ZAD H6N1 N6 . .
ZAD N1 C6 C2 .
ZAD C2 N1 N3 .
ZAD H2 C2 . .
ZAD N3 C2 . END
ZAD N9 C4 . ADD
ZAD 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
ZAD O2P P deloc 1.510 0.020
ZAD O1P P deloc 1.510 0.020
ZAD O3G P single 1.610 0.020
ZAD P OXT deloc 1.510 0.020
ZAD C3G O3G single 1.426 0.020
ZAD C2G C3G single 1.524 0.020
ZAD O2G C2G single 1.432 0.020
ZAD C1G C2G single 1.524 0.020
ZAD N9 C1G single 1.462 0.020
ZAD N9 C4 single 1.337 0.020
ZAD C8 N9 single 1.337 0.020
ZAD C4 N3 single 1.355 0.020
ZAD C4 C5 double 1.490 0.020
ZAD N3 C2 double 1.337 0.020
ZAD C2 N1 single 1.337 0.020
ZAD N1 C6 double 1.350 0.020
ZAD N6 C6 single 1.355 0.020
ZAD C6 C5 single 1.490 0.020
ZAD C5 N7 single 1.350 0.020
ZAD N7 C8 double 1.350 0.020
ZAD H3G1 C3G single 1.092 0.020
ZAD H3G2 C3G single 1.092 0.020
ZAD H2G C2G single 1.099 0.020
ZAD HA O2G single 0.967 0.020
ZAD H1G1 C1G single 1.092 0.020
ZAD H1G2 C1G single 1.092 0.020
ZAD H8 C8 single 1.083 0.020
ZAD H2 C2 single 1.083 0.020
ZAD H6N1 N6 single 1.010 0.020
ZAD H6N2 N6 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
ZAD OXT P O2P 119.900 3.000
ZAD OXT P O1P 119.900 3.000
ZAD OXT P O3G 108.200 3.000
ZAD O2P P O1P 119.900 3.000
ZAD O2P P O3G 108.200 3.000
ZAD O1P P O3G 108.200 3.000
ZAD P O3G C3G 120.500 3.000
ZAD O3G C3G H3G1 109.470 3.000
ZAD O3G C3G H3G2 109.470 3.000
ZAD O3G C3G C2G 109.470 3.000
ZAD H3G1 C3G H3G2 107.900 3.000
ZAD H3G1 C3G C2G 109.470 3.000
ZAD H3G2 C3G C2G 109.470 3.000
ZAD C3G C2G H2G 108.340 3.000
ZAD C3G C2G O2G 109.470 3.000
ZAD C3G C2G C1G 109.470 3.000
ZAD H2G C2G O2G 109.470 3.000
ZAD H2G C2G C1G 108.340 3.000
ZAD O2G C2G C1G 109.470 3.000
ZAD C2G O2G HA 109.470 3.000
ZAD C2G C1G H1G1 109.470 3.000
ZAD C2G C1G H1G2 109.470 3.000
ZAD C2G C1G N9 109.500 3.000
ZAD H1G1 C1G H1G2 107.900 3.000
ZAD H1G1 C1G N9 109.500 3.000
ZAD H1G2 C1G N9 109.500 3.000
ZAD C1G N9 C8 126.000 3.000
ZAD C1G N9 C4 126.000 3.000
ZAD C8 N9 C4 108.000 3.000
ZAD N9 C8 H8 126.000 3.000
ZAD N9 C8 N7 108.000 3.000
ZAD H8 C8 N7 126.000 3.000
ZAD C8 N7 C5 108.000 3.000
ZAD N7 C5 C4 108.000 3.000
ZAD N7 C5 C6 132.000 3.000
ZAD C4 C5 C6 120.000 3.000
ZAD C5 C4 N9 108.000 3.000
ZAD C5 C4 N3 120.000 3.000
ZAD N9 C4 N3 132.000 3.000
ZAD C5 C6 N6 120.000 3.000
ZAD C5 C6 N1 120.000 3.000
ZAD N6 C6 N1 120.000 3.000
ZAD C6 N6 H6N2 120.000 3.000
ZAD C6 N6 H6N1 120.000 3.000
ZAD H6N2 N6 H6N1 120.000 3.000
ZAD C6 N1 C2 120.000 3.000
ZAD N1 C2 H2 120.000 3.000
ZAD N1 C2 N3 120.000 3.000
ZAD H2 C2 N3 120.000 3.000
ZAD C2 N3 C4 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
ZAD var_1 OXT P O3G C3G 162.681 20.000 1
ZAD var_2 P O3G C3G C2G 135.814 20.000 1
ZAD var_3 O3G C3G C2G C1G 46.007 20.000 3
ZAD var_4 C3G C2G O2G HA 70.844 20.000 1
ZAD var_5 C3G C2G C1G N9 -177.931 20.000 3
ZAD var_6 C2G C1G N9 C8 93.047 20.000 1
ZAD CONST_1 C1G N9 C4 C5 180.000 0.000 0
ZAD CONST_2 C1G N9 C8 N7 180.000 0.000 0
ZAD CONST_3 N9 C8 N7 C5 0.000 0.000 0
ZAD CONST_4 C8 N7 C5 C6 180.000 0.000 0
ZAD CONST_5 N7 C5 C4 N9 0.000 0.000 0
ZAD CONST_6 C5 C4 N3 C2 0.000 0.000 0
ZAD CONST_7 N7 C5 C6 N1 180.000 0.000 0
ZAD CONST_8 C5 C6 N6 H6N1 75.445 0.000 0
ZAD CONST_9 C5 C6 N1 C2 0.000 0.000 0
ZAD CONST_10 C6 N1 C2 N3 0.000 0.000 0
ZAD CONST_11 N1 C2 N3 C4 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
ZAD chir_01 C2G C3G O2G C1G 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
ZAD plan-1 N9 0.020
ZAD plan-1 C1G 0.020
ZAD plan-1 C4 0.020
ZAD plan-1 C8 0.020
ZAD plan-1 N7 0.020
ZAD plan-1 N3 0.020
ZAD plan-1 C5 0.020
ZAD plan-1 C2 0.020
ZAD plan-1 N1 0.020
ZAD plan-1 C6 0.020
ZAD plan-1 H2 0.020
ZAD plan-1 N6 0.020
ZAD plan-1 H8 0.020
ZAD plan-1 H6N2 0.020
ZAD plan-1 H6N1 0.020
ZAD plan-2 N6 0.020
ZAD plan-2 C6 0.020
ZAD plan-2 H6N1 0.020
ZAD plan-2 H6N2 0.020
# ------------------------------------------------------
|
