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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
TYA TYA '. ' non-polymer 58 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TYA
#
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
TYA O2P O OP -0.500 0.000 0.000 0.000
TYA P P P 0.000 -1.470 -0.184 0.076
TYA O1P O OP -0.500 -1.793 -1.140 1.162
TYA OPP O O2 0.000 -2.011 -0.760 -1.326
TYA C C CH2 0.000 -1.269 -1.951 -1.597
TYA H1 H H 0.000 -1.431 -2.671 -0.792
TYA H2A H H 0.000 -0.206 -1.710 -1.660
TYA CA C CH1 0.000 -1.737 -2.553 -2.924
TYA HA H H 0.000 -2.824 -2.712 -2.890
TYA CB C CH2 0.000 -1.033 -3.892 -3.154
TYA HB1 H H 0.000 -1.203 -4.544 -2.294
TYA HB2 H H 0.000 0.039 -3.723 -3.274
TYA CG C CR6 0.000 -1.584 -4.543 -4.396
TYA CD2 C CR16 0.000 -2.667 -5.398 -4.305
TYA HD2 H H 0.000 -3.115 -5.602 -3.341
TYA CE2 C CR16 0.000 -3.176 -5.991 -5.443
TYA HE2 H H 0.000 -4.030 -6.654 -5.373
TYA CZ C CR6 0.000 -2.595 -5.737 -6.677
TYA OH O OH1 0.000 -3.091 -6.324 -7.798
TYA HH H H 0.000 -2.645 -7.170 -7.943
TYA CE1 C CR16 0.000 -1.505 -4.883 -6.764
TYA HE1 H H 0.000 -1.049 -4.683 -7.726
TYA CD1 C CR16 0.000 -1.002 -4.289 -5.624
TYA HD1 H H 0.000 -0.150 -3.623 -5.691
TYA NH2 N NH2 0.000 -1.411 -1.633 -4.022
TYA HN2 H H 0.000 -2.146 -1.254 -4.607
TYA HN1 H H 0.000 -0.449 -1.371 -4.201
TYA "O5'" O O2 0.000 -2.173 1.233 0.381
TYA "C5'" C CH2 0.000 -1.567 1.746 1.570
TYA "H5'1" H H 0.000 -0.494 1.871 1.406
TYA "H5'2" H H 0.000 -1.729 1.046 2.392
TYA "C4'" C CH1 0.000 -2.193 3.098 1.917
TYA "H4'" H H 0.000 -2.122 3.775 1.055
TYA "C3'" C CH1 0.000 -1.468 3.716 3.128
TYA "H3'" H H 0.000 -0.698 3.029 3.506
TYA "O3'" O OH1 0.000 -0.888 4.975 2.784
TYA "HO'3" H H 0.000 -0.491 5.372 3.571
TYA "C2'" C CH1 0.000 -2.591 3.904 4.183
TYA "H2'" H H 0.000 -2.603 3.068 4.896
TYA "O2'" O OH1 0.000 -2.445 5.152 4.863
TYA "HO'2" H H 0.000 -1.644 5.132 5.405
TYA "C1'" C CH1 0.000 -3.867 3.900 3.303
TYA "H1'" H H 0.000 -4.028 4.888 2.851
TYA "O4'" O O2 0.000 -3.571 2.918 2.286
TYA N9 N NR5 0.000 -5.036 3.494 4.087
TYA C4 C CR56 0.000 -5.862 4.325 4.802
TYA C5 C CR56 0.000 -6.837 3.496 5.381
TYA N7 N NRD5 0.000 -6.557 2.225 5.003
TYA C8 C CR15 0.000 -5.500 2.222 4.244
TYA H8 H H 0.000 -5.055 1.339 3.802
TYA N3 N NRD6 0.000 -5.918 5.634 5.016
TYA C2 C CR16 0.000 -6.866 6.151 5.769
TYA H2 H H 0.000 -6.879 7.223 5.927
TYA N1 N NRD6 0.000 -7.800 5.413 6.338
TYA C6 C CR6 0.000 -7.829 4.094 6.176
TYA N6 N NH2 0.000 -8.812 3.328 6.777
TYA H62 H H 0.000 -9.527 3.765 7.351
TYA H61 H H 0.000 -8.831 2.321 6.652
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
TYA O2P n/a P START
TYA P O2P "O5'" .
TYA O1P P . .
TYA OPP P C .
TYA C OPP CA .
TYA H1 C . .
TYA H2A C . .
TYA CA C NH2 .
TYA HA CA . .
TYA CB CA CG .
TYA HB1 CB . .
TYA HB2 CB . .
TYA CG CB CD2 .
TYA CD2 CG CE2 .
TYA HD2 CD2 . .
TYA CE2 CD2 CZ .
TYA HE2 CE2 . .
TYA CZ CE2 CE1 .
TYA OH CZ HH .
TYA HH OH . .
TYA CE1 CZ CD1 .
TYA HE1 CE1 . .
TYA CD1 CE1 HD1 .
TYA HD1 CD1 . .
TYA NH2 CA HN1 .
TYA HN2 NH2 . .
TYA HN1 NH2 . .
TYA "O5'" P "C5'" .
TYA "C5'" "O5'" "C4'" .
TYA "H5'1" "C5'" . .
TYA "H5'2" "C5'" . .
TYA "C4'" "C5'" "C3'" .
TYA "H4'" "C4'" . .
TYA "C3'" "C4'" "C2'" .
TYA "H3'" "C3'" . .
TYA "O3'" "C3'" "HO'3" .
TYA "HO'3" "O3'" . .
TYA "C2'" "C3'" "C1'" .
TYA "H2'" "C2'" . .
TYA "O2'" "C2'" "HO'2" .
TYA "HO'2" "O2'" . .
TYA "C1'" "C2'" N9 .
TYA "H1'" "C1'" . .
TYA "O4'" "C1'" . .
TYA N9 "C1'" C4 .
TYA C4 N9 N3 .
TYA C5 C4 N7 .
TYA N7 C5 C8 .
TYA C8 N7 H8 .
TYA H8 C8 . .
TYA N3 C4 C2 .
TYA C2 N3 N1 .
TYA H2 C2 . .
TYA N1 C2 C6 .
TYA C6 N1 N6 .
TYA N6 C6 H61 .
TYA H62 N6 . .
TYA H61 N6 . END
TYA "C4'" "O4'" . ADD
TYA N9 C8 . ADD
TYA C5 C6 . ADD
TYA CG CD1 . 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
TYA OPP P single 1.610 0.020
TYA C OPP single 1.426 0.020
TYA O1P P deloc 1.510 0.020
TYA P O2P deloc 1.510 0.020
TYA "O5'" P single 1.610 0.020
TYA "C5'" "O5'" single 1.426 0.020
TYA "C4'" "C5'" single 1.524 0.020
TYA "H5'1" "C5'" single 1.092 0.020
TYA "H5'2" "C5'" single 1.092 0.020
TYA "C4'" "O4'" single 1.426 0.020
TYA "C3'" "C4'" single 1.524 0.020
TYA "H4'" "C4'" single 1.099 0.020
TYA "O4'" "C1'" single 1.426 0.020
TYA "O3'" "C3'" single 1.432 0.020
TYA "C2'" "C3'" single 1.524 0.020
TYA "H3'" "C3'" single 1.099 0.020
TYA "HO'3" "O3'" single 0.967 0.020
TYA "O2'" "C2'" single 1.432 0.020
TYA "C1'" "C2'" single 1.524 0.020
TYA "H2'" "C2'" single 1.099 0.020
TYA "HO'2" "O2'" single 0.967 0.020
TYA N9 "C1'" single 1.485 0.020
TYA "H1'" "C1'" single 1.099 0.020
TYA N9 C8 single 1.337 0.020
TYA C4 N9 single 1.337 0.020
TYA C8 N7 double 1.350 0.020
TYA H8 C8 single 1.083 0.020
TYA N7 C5 single 1.350 0.020
TYA C5 C6 single 1.490 0.020
TYA C5 C4 double 1.490 0.020
TYA N6 C6 single 1.355 0.020
TYA C6 N1 double 1.350 0.020
TYA H61 N6 single 1.010 0.020
TYA H62 N6 single 1.010 0.020
TYA N1 C2 single 1.337 0.020
TYA C2 N3 double 1.337 0.020
TYA H2 C2 single 1.083 0.020
TYA N3 C4 single 1.355 0.020
TYA NH2 CA single 1.450 0.020
TYA HN1 NH2 single 1.010 0.020
TYA HN2 NH2 single 1.010 0.020
TYA CA C single 1.524 0.020
TYA CB CA single 1.524 0.020
TYA HA CA single 1.099 0.020
TYA H1 C single 1.092 0.020
TYA H2A C single 1.092 0.020
TYA CG CB single 1.511 0.020
TYA HB1 CB single 1.092 0.020
TYA HB2 CB single 1.092 0.020
TYA CG CD1 double 1.390 0.020
TYA CD2 CG single 1.390 0.020
TYA CD1 CE1 single 1.390 0.020
TYA HD1 CD1 single 1.083 0.020
TYA CE2 CD2 double 1.390 0.020
TYA HD2 CD2 single 1.083 0.020
TYA CE1 CZ double 1.390 0.020
TYA HE1 CE1 single 1.083 0.020
TYA CZ CE2 single 1.390 0.020
TYA HE2 CE2 single 1.083 0.020
TYA OH CZ single 1.362 0.020
TYA HH OH 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
TYA O2P P O1P 119.900 3.000
TYA O2P P OPP 108.200 3.000
TYA O2P P "O5'" 108.200 3.000
TYA O1P P OPP 108.200 3.000
TYA O1P P "O5'" 108.200 3.000
TYA OPP P "O5'" 102.600 3.000
TYA P OPP C 120.500 3.000
TYA OPP C H1 109.470 3.000
TYA OPP C H2A 109.470 3.000
TYA OPP C CA 109.470 3.000
TYA H1 C H2A 107.900 3.000
TYA H1 C CA 109.470 3.000
TYA H2A C CA 109.470 3.000
TYA C CA HA 108.340 3.000
TYA C CA CB 109.470 3.000
TYA C CA NH2 109.470 3.000
TYA HA CA CB 108.340 3.000
TYA HA CA NH2 109.470 3.000
TYA CB CA NH2 109.470 3.000
TYA CA CB HB1 109.470 3.000
TYA CA CB HB2 109.470 3.000
TYA CA CB CG 109.470 3.000
TYA HB1 CB HB2 107.900 3.000
TYA HB1 CB CG 109.470 3.000
TYA HB2 CB CG 109.470 3.000
TYA CB CG CD2 120.000 3.000
TYA CB CG CD1 120.000 3.000
TYA CD2 CG CD1 120.000 3.000
TYA CG CD2 HD2 120.000 3.000
TYA CG CD2 CE2 120.000 3.000
TYA HD2 CD2 CE2 120.000 3.000
TYA CD2 CE2 HE2 120.000 3.000
TYA CD2 CE2 CZ 120.000 3.000
TYA HE2 CE2 CZ 120.000 3.000
TYA CE2 CZ OH 120.000 3.000
TYA CE2 CZ CE1 120.000 3.000
TYA OH CZ CE1 120.000 3.000
TYA CZ OH HH 109.470 3.000
TYA CZ CE1 HE1 120.000 3.000
TYA CZ CE1 CD1 120.000 3.000
TYA HE1 CE1 CD1 120.000 3.000
TYA CE1 CD1 HD1 120.000 3.000
TYA CE1 CD1 CG 120.000 3.000
TYA HD1 CD1 CG 120.000 3.000
TYA CA NH2 HN2 120.000 3.000
TYA CA NH2 HN1 120.000 3.000
TYA HN2 NH2 HN1 120.000 3.000
TYA P "O5'" "C5'" 120.500 3.000
TYA "O5'" "C5'" "H5'1" 109.470 3.000
TYA "O5'" "C5'" "H5'2" 109.470 3.000
TYA "O5'" "C5'" "C4'" 109.470 3.000
TYA "H5'1" "C5'" "H5'2" 107.900 3.000
TYA "H5'1" "C5'" "C4'" 109.470 3.000
TYA "H5'2" "C5'" "C4'" 109.470 3.000
TYA "C5'" "C4'" "H4'" 108.340 3.000
TYA "C5'" "C4'" "C3'" 111.000 3.000
TYA "C5'" "C4'" "O4'" 109.470 3.000
TYA "H4'" "C4'" "C3'" 108.340 3.000
TYA "H4'" "C4'" "O4'" 109.470 3.000
TYA "C3'" "C4'" "O4'" 109.470 3.000
TYA "C4'" "C3'" "H3'" 108.340 3.000
TYA "C4'" "C3'" "O3'" 109.470 3.000
TYA "C4'" "C3'" "C2'" 111.000 3.000
TYA "H3'" "C3'" "O3'" 109.470 3.000
TYA "H3'" "C3'" "C2'" 108.340 3.000
TYA "O3'" "C3'" "C2'" 109.470 3.000
TYA "C3'" "O3'" "HO'3" 109.470 3.000
TYA "C3'" "C2'" "H2'" 108.340 3.000
TYA "C3'" "C2'" "O2'" 109.470 3.000
TYA "C3'" "C2'" "C1'" 111.000 3.000
TYA "H2'" "C2'" "O2'" 109.470 3.000
TYA "H2'" "C2'" "C1'" 108.340 3.000
TYA "O2'" "C2'" "C1'" 109.470 3.000
TYA "C2'" "O2'" "HO'2" 109.470 3.000
TYA "C2'" "C1'" "H1'" 108.340 3.000
TYA "C2'" "C1'" "O4'" 109.470 3.000
TYA "C2'" "C1'" N9 109.470 3.000
TYA "H1'" "C1'" "O4'" 109.470 3.000
TYA "H1'" "C1'" N9 109.470 3.000
TYA "O4'" "C1'" N9 109.470 3.000
TYA "C1'" "O4'" "C4'" 111.800 3.000
TYA "C1'" N9 C4 126.000 3.000
TYA "C1'" N9 C8 126.000 3.000
TYA C4 N9 C8 108.000 3.000
TYA N9 C4 C5 108.000 3.000
TYA N9 C4 N3 132.000 3.000
TYA C5 C4 N3 120.000 3.000
TYA C4 C5 N7 108.000 3.000
TYA C4 C5 C6 120.000 3.000
TYA N7 C5 C6 132.000 3.000
TYA C5 N7 C8 108.000 3.000
TYA N7 C8 H8 126.000 3.000
TYA N7 C8 N9 108.000 3.000
TYA H8 C8 N9 126.000 3.000
TYA C4 N3 C2 120.000 3.000
TYA N3 C2 H2 120.000 3.000
TYA N3 C2 N1 120.000 3.000
TYA H2 C2 N1 120.000 3.000
TYA C2 N1 C6 120.000 3.000
TYA N1 C6 N6 120.000 3.000
TYA N1 C6 C5 120.000 3.000
TYA N6 C6 C5 120.000 3.000
TYA C6 N6 H62 120.000 3.000
TYA C6 N6 H61 120.000 3.000
TYA H62 N6 H61 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
TYA var_1 O2P P OPP C 55.063 20.000 1
TYA var_2 P OPP C CA 179.994 20.000 1
TYA var_3 OPP C CA NH2 64.961 20.000 3
TYA var_4 C CA CB CG 174.986 20.000 3
TYA var_5 CA CB CG CD2 -90.311 20.000 2
TYA CONST_1 CB CG CD1 CE1 180.000 0.000 0
TYA CONST_2 CB CG CD2 CE2 180.000 0.000 0
TYA CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
TYA CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
TYA var_6 CE2 CZ OH HH -89.944 20.000 1
TYA CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
TYA CONST_6 CZ CE1 CD1 CG 0.000 0.000 0
TYA var_7 C CA NH2 HN1 59.979 20.000 1
TYA var_8 O2P P "O5'" "C5'" -54.984 20.000 1
TYA var_9 P "O5'" "C5'" "C4'" -180.000 20.000 1
TYA var_10 "O5'" "C5'" "C4'" "C3'" -175.320 20.000 3
TYA var_11 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
TYA var_12 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
TYA var_13 "C4'" "C3'" "O3'" "HO'3" 176.218 20.000 1
TYA var_14 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
TYA var_15 "C3'" "C2'" "O2'" "HO'2" -67.323 20.000 1
TYA var_16 "C3'" "C2'" "C1'" N9 150.000 20.000 3
TYA var_17 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
TYA var_18 "C2'" "C1'" N9 C4 89.128 20.000 1
TYA CONST_7 "C1'" N9 C8 N7 180.000 0.000 0
TYA CONST_8 "C1'" N9 C4 N3 0.000 0.000 0
TYA CONST_9 N9 C4 C5 N7 0.000 0.000 0
TYA CONST_10 C4 C5 C6 N1 0.000 0.000 0
TYA CONST_11 C4 C5 N7 C8 0.000 0.000 0
TYA CONST_12 C5 N7 C8 N9 0.000 0.000 0
TYA CONST_13 N9 C4 N3 C2 180.000 0.000 0
TYA CONST_14 C4 N3 C2 N1 0.000 0.000 0
TYA CONST_15 N3 C2 N1 C6 0.000 0.000 0
TYA CONST_16 C2 N1 C6 N6 180.000 0.000 0
TYA CONST_17 N1 C6 N6 H61 -179.962 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
TYA chir_01 "C4'" "C5'" "O4'" "C3'" negativ
TYA chir_02 "C3'" "C4'" "O3'" "C2'" negativ
TYA chir_03 "C2'" "C3'" "O2'" "C1'" negativ
TYA chir_04 "C1'" "O4'" "C2'" N9 positiv
TYA chir_05 CA NH2 C CB 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
TYA plan-1 N9 0.020
TYA plan-1 "C1'" 0.020
TYA plan-1 C8 0.020
TYA plan-1 C4 0.020
TYA plan-1 N7 0.020
TYA plan-1 H8 0.020
TYA plan-1 C5 0.020
TYA plan-1 C6 0.020
TYA plan-1 N1 0.020
TYA plan-1 C2 0.020
TYA plan-1 N3 0.020
TYA plan-1 N6 0.020
TYA plan-1 H2 0.020
TYA plan-1 H62 0.020
TYA plan-1 H61 0.020
TYA plan-2 N6 0.020
TYA plan-2 C6 0.020
TYA plan-2 H61 0.020
TYA plan-2 H62 0.020
TYA plan-3 NH2 0.020
TYA plan-3 CA 0.020
TYA plan-3 HN1 0.020
TYA plan-3 HN2 0.020
TYA plan-4 CG 0.020
TYA plan-4 CB 0.020
TYA plan-4 CD1 0.020
TYA plan-4 CD2 0.020
TYA plan-4 CE1 0.020
TYA plan-4 CE2 0.020
TYA plan-4 CZ 0.020
TYA plan-4 HD1 0.020
TYA plan-4 HD2 0.020
TYA plan-4 HE1 0.020
TYA plan-4 HE2 0.020
TYA plan-4 OH 0.020
# ------------------------------------------------------
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