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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
AYL AYL '5'-O-{(S)-hydroxy[3-(4-hydroxyphenyl' non-polymer 56 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AYL
#
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
AYL O3P O OP -0.500 0.000 0.000 0.000
AYL P P P 0.000 -1.284 -0.706 0.230
AYL O1P O OP -0.500 -1.449 -0.972 1.680
AYL O2P O O2 0.000 -1.281 -2.101 -0.573
AYL CAR C CH2 0.000 -0.261 -3.089 -0.415
AYL HAR H H 0.000 -0.231 -3.418 0.626
AYL HARA H H 0.000 0.706 -2.659 -0.687
AYL CAQ C CH2 0.000 -0.563 -4.284 -1.321
AYL HAQ H H 0.000 -0.592 -3.953 -2.362
AYL HAQA H H 0.000 -1.530 -4.711 -1.049
AYL CAP C CH2 0.000 0.530 -5.342 -1.151
AYL HAP H H 0.000 0.558 -5.671 -0.110
AYL HAPA H H 0.000 1.497 -4.913 -1.422
AYL CAK C CR6 0.000 0.233 -6.519 -2.044
AYL CAJ C CR16 0.000 -0.534 -7.568 -1.570
AYL HAJ H H 0.000 -0.919 -7.543 -0.558
AYL CAD C CR16 0.000 -0.808 -8.648 -2.387
AYL HAD H H 0.000 -1.410 -9.469 -2.016
AYL CAH C CR16 0.000 0.727 -6.549 -3.336
AYL HAH H H 0.000 1.327 -5.726 -3.704
AYL CAS C CR16 0.000 0.456 -7.626 -4.155
AYL HAS H H 0.000 0.842 -7.648 -5.167
AYL CAC C CR6 0.000 -0.312 -8.681 -3.682
AYL OBF O OH1 0.000 -0.577 -9.745 -4.485
AYL HOBF H H 0.000 -1.395 -9.583 -4.974
AYL "O5'" O O2 0.000 -2.501 0.210 -0.290
AYL "C5'" C CH2 0.000 -2.711 1.552 0.155
AYL "H5'" H H 0.000 -1.837 2.158 -0.094
AYL "H5'A" H H 0.000 -2.859 1.557 1.237
AYL "C4'" C CH1 0.000 -3.948 2.131 -0.533
AYL "H4'" H H 0.000 -3.853 2.030 -1.623
AYL "C3'" C CH1 0.000 -4.110 3.616 -0.156
AYL "H3'" H H 0.000 -3.333 3.919 0.560
AYL "O3'" O OH1 0.000 -4.063 4.437 -1.326
AYL "HO3'" H H 0.000 -4.225 5.358 -1.080
AYL "C2'" C CH1 0.000 -5.511 3.690 0.500
AYL "H2'" H H 0.000 -5.433 3.652 1.595
AYL "O2'" O OH1 0.000 -6.210 4.864 0.081
AYL "HO2'" H H 0.000 -5.766 5.647 0.434
AYL "O4'" O O2 0.000 -5.126 1.444 -0.079
AYL "C1'" C CH1 0.000 -6.195 2.413 -0.050
AYL "H1'" H H 0.000 -6.587 2.588 -1.062
AYL N9 N NR5 0.000 -7.267 1.974 0.849
AYL C4 C CR56 0.000 -8.560 2.429 0.852
AYL N3 N NRD6 0.000 -9.245 3.319 0.140
AYL C2 C CR16 0.000 -10.518 3.542 0.389
AYL H2 H H 0.000 -11.046 4.274 -0.210
AYL C8 C CR15 0.000 -7.159 1.039 1.834
AYL H8 H H 0.000 -6.255 0.495 2.079
AYL N7 N NRD5 0.000 -8.304 0.894 2.437
AYL C5 C CR56 0.000 -9.215 1.726 1.877
AYL C6 C CR6 0.000 -10.575 1.999 2.105
AYL N1 N NRD6 0.000 -11.175 2.907 1.341
AYL N6 N NH2 0.000 -11.273 1.339 3.101
AYL HN6A H H 0.000 -10.810 0.646 3.682
AYL HN6 H H 0.000 -12.255 1.539 3.262
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
AYL O3P n/a P START
AYL P O3P "O5'" .
AYL O1P P . .
AYL O2P P CAR .
AYL CAR O2P CAQ .
AYL HAR CAR . .
AYL HARA CAR . .
AYL CAQ CAR CAP .
AYL HAQ CAQ . .
AYL HAQA CAQ . .
AYL CAP CAQ CAK .
AYL HAP CAP . .
AYL HAPA CAP . .
AYL CAK CAP CAH .
AYL CAJ CAK CAD .
AYL HAJ CAJ . .
AYL CAD CAJ HAD .
AYL HAD CAD . .
AYL CAH CAK CAS .
AYL HAH CAH . .
AYL CAS CAH CAC .
AYL HAS CAS . .
AYL CAC CAS OBF .
AYL OBF CAC HOBF .
AYL HOBF OBF . .
AYL "O5'" P "C5'" .
AYL "C5'" "O5'" "C4'" .
AYL "H5'" "C5'" . .
AYL "H5'A" "C5'" . .
AYL "C4'" "C5'" "O4'" .
AYL "H4'" "C4'" . .
AYL "C3'" "C4'" "C2'" .
AYL "H3'" "C3'" . .
AYL "O3'" "C3'" "HO3'" .
AYL "HO3'" "O3'" . .
AYL "C2'" "C3'" "O2'" .
AYL "H2'" "C2'" . .
AYL "O2'" "C2'" "HO2'" .
AYL "HO2'" "O2'" . .
AYL "O4'" "C4'" "C1'" .
AYL "C1'" "O4'" N9 .
AYL "H1'" "C1'" . .
AYL N9 "C1'" C8 .
AYL C4 N9 N3 .
AYL N3 C4 C2 .
AYL C2 N3 H2 .
AYL H2 C2 . .
AYL C8 N9 N7 .
AYL H8 C8 . .
AYL N7 C8 C5 .
AYL C5 N7 C6 .
AYL C6 C5 N6 .
AYL N1 C6 . .
AYL N6 C6 HN6 .
AYL HN6A N6 . .
AYL HN6 N6 . END
AYL N1 C2 . ADD
AYL C4 C5 . ADD
AYL "C1'" "C2'" . ADD
AYL CAC CAD . 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
AYL O1P P deloc 1.510 0.020
AYL O2P P single 1.610 0.020
AYL P O3P deloc 1.510 0.020
AYL "O5'" P single 1.610 0.020
AYL N1 C2 double 1.337 0.020
AYL N1 C6 single 1.350 0.020
AYL C2 N3 single 1.337 0.020
AYL N3 C4 double 1.355 0.020
AYL C4 C5 single 1.490 0.020
AYL C4 N9 single 1.337 0.020
AYL C6 C5 double 1.490 0.020
AYL C5 N7 single 1.350 0.020
AYL N6 C6 single 1.355 0.020
AYL N7 C8 double 1.350 0.020
AYL C8 N9 single 1.337 0.020
AYL N9 "C1'" single 1.485 0.020
AYL "C1'" "C2'" single 1.524 0.020
AYL "C1'" "O4'" single 1.426 0.020
AYL "O2'" "C2'" single 1.432 0.020
AYL "C2'" "C3'" single 1.524 0.020
AYL CAR O2P single 1.426 0.020
AYL "O3'" "C3'" single 1.432 0.020
AYL "C3'" "C4'" single 1.524 0.020
AYL "O4'" "C4'" single 1.426 0.020
AYL "C4'" "C5'" single 1.524 0.020
AYL "C5'" "O5'" single 1.426 0.020
AYL CAC CAD double 1.390 0.020
AYL CAC CAS single 1.390 0.020
AYL OBF CAC single 1.362 0.020
AYL CAD CAJ single 1.390 0.020
AYL CAH CAK single 1.390 0.020
AYL CAS CAH double 1.390 0.020
AYL CAJ CAK double 1.390 0.020
AYL CAK CAP single 1.511 0.020
AYL CAP CAQ single 1.524 0.020
AYL CAQ CAR single 1.524 0.020
AYL H2 C2 single 1.083 0.020
AYL HN6 N6 single 1.010 0.020
AYL HN6A N6 single 1.010 0.020
AYL H8 C8 single 1.083 0.020
AYL "H1'" "C1'" single 1.099 0.020
AYL "H2'" "C2'" single 1.099 0.020
AYL "HO2'" "O2'" single 0.967 0.020
AYL "H3'" "C3'" single 1.099 0.020
AYL "HO3'" "O3'" single 0.967 0.020
AYL "H4'" "C4'" single 1.099 0.020
AYL "H5'" "C5'" single 1.092 0.020
AYL "H5'A" "C5'" single 1.092 0.020
AYL HAD CAD single 1.083 0.020
AYL HAH CAH single 1.083 0.020
AYL HAJ CAJ single 1.083 0.020
AYL HAP CAP single 1.092 0.020
AYL HAPA CAP single 1.092 0.020
AYL HAQ CAQ single 1.092 0.020
AYL HAQA CAQ single 1.092 0.020
AYL HAR CAR single 1.092 0.020
AYL HARA CAR single 1.092 0.020
AYL HAS CAS single 1.083 0.020
AYL HOBF OBF 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
AYL O3P P O1P 119.900 3.000
AYL O3P P O2P 108.200 3.000
AYL O3P P "O5'" 108.200 3.000
AYL O1P P O2P 108.200 3.000
AYL O1P P "O5'" 108.200 3.000
AYL O2P P "O5'" 102.600 3.000
AYL P O2P CAR 120.500 3.000
AYL O2P CAR HAR 109.470 3.000
AYL O2P CAR HARA 109.470 3.000
AYL O2P CAR CAQ 109.470 3.000
AYL HAR CAR HARA 107.900 3.000
AYL HAR CAR CAQ 109.470 3.000
AYL HARA CAR CAQ 109.470 3.000
AYL CAR CAQ HAQ 109.470 3.000
AYL CAR CAQ HAQA 109.470 3.000
AYL CAR CAQ CAP 111.000 3.000
AYL HAQ CAQ HAQA 107.900 3.000
AYL HAQ CAQ CAP 109.470 3.000
AYL HAQA CAQ CAP 109.470 3.000
AYL CAQ CAP HAP 109.470 3.000
AYL CAQ CAP HAPA 109.470 3.000
AYL CAQ CAP CAK 109.470 3.000
AYL HAP CAP HAPA 107.900 3.000
AYL HAP CAP CAK 109.470 3.000
AYL HAPA CAP CAK 109.470 3.000
AYL CAP CAK CAJ 120.000 3.000
AYL CAP CAK CAH 120.000 3.000
AYL CAJ CAK CAH 120.000 3.000
AYL CAK CAJ HAJ 120.000 3.000
AYL CAK CAJ CAD 120.000 3.000
AYL HAJ CAJ CAD 120.000 3.000
AYL CAJ CAD HAD 120.000 3.000
AYL CAJ CAD CAC 120.000 3.000
AYL HAD CAD CAC 120.000 3.000
AYL CAK CAH HAH 120.000 3.000
AYL CAK CAH CAS 120.000 3.000
AYL HAH CAH CAS 120.000 3.000
AYL CAH CAS HAS 120.000 3.000
AYL CAH CAS CAC 120.000 3.000
AYL HAS CAS CAC 120.000 3.000
AYL CAS CAC OBF 120.000 3.000
AYL CAS CAC CAD 120.000 3.000
AYL OBF CAC CAD 120.000 3.000
AYL CAC OBF HOBF 109.470 3.000
AYL P "O5'" "C5'" 120.500 3.000
AYL "O5'" "C5'" "H5'" 109.470 3.000
AYL "O5'" "C5'" "H5'A" 109.470 3.000
AYL "O5'" "C5'" "C4'" 109.470 3.000
AYL "H5'" "C5'" "H5'A" 107.900 3.000
AYL "H5'" "C5'" "C4'" 109.470 3.000
AYL "H5'A" "C5'" "C4'" 109.470 3.000
AYL "C5'" "C4'" "H4'" 108.340 3.000
AYL "C5'" "C4'" "C3'" 111.000 3.000
AYL "C5'" "C4'" "O4'" 109.470 3.000
AYL "H4'" "C4'" "C3'" 108.340 3.000
AYL "H4'" "C4'" "O4'" 109.470 3.000
AYL "C3'" "C4'" "O4'" 109.470 3.000
AYL "C4'" "C3'" "H3'" 108.340 3.000
AYL "C4'" "C3'" "O3'" 109.470 3.000
AYL "C4'" "C3'" "C2'" 111.000 3.000
AYL "H3'" "C3'" "O3'" 109.470 3.000
AYL "H3'" "C3'" "C2'" 108.340 3.000
AYL "O3'" "C3'" "C2'" 109.470 3.000
AYL "C3'" "O3'" "HO3'" 109.470 3.000
AYL "C3'" "C2'" "H2'" 108.340 3.000
AYL "C3'" "C2'" "O2'" 109.470 3.000
AYL "C3'" "C2'" "C1'" 111.000 3.000
AYL "H2'" "C2'" "O2'" 109.470 3.000
AYL "H2'" "C2'" "C1'" 108.340 3.000
AYL "O2'" "C2'" "C1'" 109.470 3.000
AYL "C2'" "O2'" "HO2'" 109.470 3.000
AYL "C4'" "O4'" "C1'" 111.800 3.000
AYL "O4'" "C1'" "H1'" 109.470 3.000
AYL "O4'" "C1'" N9 109.470 3.000
AYL "O4'" "C1'" "C2'" 109.470 3.000
AYL "H1'" "C1'" N9 109.470 3.000
AYL "H1'" "C1'" "C2'" 108.340 3.000
AYL N9 "C1'" "C2'" 109.470 3.000
AYL "C1'" N9 C4 126.000 3.000
AYL "C1'" N9 C8 126.000 3.000
AYL C4 N9 C8 108.000 3.000
AYL N9 C4 N3 132.000 3.000
AYL N9 C4 C5 108.000 3.000
AYL N3 C4 C5 120.000 3.000
AYL C4 N3 C2 120.000 3.000
AYL N3 C2 H2 120.000 3.000
AYL N3 C2 N1 120.000 3.000
AYL H2 C2 N1 120.000 3.000
AYL N9 C8 H8 126.000 3.000
AYL N9 C8 N7 108.000 3.000
AYL H8 C8 N7 126.000 3.000
AYL C8 N7 C5 108.000 3.000
AYL N7 C5 C6 132.000 3.000
AYL N7 C5 C4 108.000 3.000
AYL C6 C5 C4 120.000 3.000
AYL C5 C6 N1 120.000 3.000
AYL C5 C6 N6 120.000 3.000
AYL N1 C6 N6 120.000 3.000
AYL C6 N1 C2 120.000 3.000
AYL C6 N6 HN6A 120.000 3.000
AYL C6 N6 HN6 120.000 3.000
AYL HN6A N6 HN6 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
AYL var_1 O3P P O2P CAR 54.937 20.000 1
AYL var_2 P O2P CAR CAQ -179.960 20.000 1
AYL var_3 O2P CAR CAQ CAP -179.942 20.000 3
AYL var_4 CAR CAQ CAP CAK -179.972 20.000 3
AYL var_5 CAQ CAP CAK CAH 89.965 20.000 2
AYL CONST_1 CAP CAK CAJ CAD 180.000 0.000 0
AYL CONST_2 CAK CAJ CAD CAC 0.000 0.000 0
AYL CONST_3 CAP CAK CAH CAS 180.000 0.000 0
AYL CONST_4 CAK CAH CAS CAC 0.000 0.000 0
AYL CONST_5 CAH CAS CAC OBF 180.000 0.000 0
AYL CONST_6 CAS CAC CAD CAJ 0.000 0.000 0
AYL var_6 CAS CAC OBF HOBF -90.139 20.000 1
AYL var_7 O3P P "O5'" "C5'" -55.003 20.000 1
AYL var_8 P "O5'" "C5'" "C4'" 179.977 20.000 1
AYL var_9 "O5'" "C5'" "C4'" "O4'" 67.175 20.000 3
AYL var_10 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
AYL var_11 "C4'" "C3'" "O3'" "HO3'" 176.216 20.000 1
AYL var_12 "C4'" "C3'" "C2'" "O2'" -150.000 20.000 3
AYL var_13 "C3'" "C2'" "O2'" "HO2'" -67.224 20.000 1
AYL var_14 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
AYL var_15 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
AYL var_16 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
AYL var_17 "O4'" "C1'" N9 C8 18.991 20.000 1
AYL CONST_7 "C1'" N9 C4 N3 0.000 0.000 0
AYL CONST_8 N9 C4 C5 N7 0.000 0.000 0
AYL CONST_9 N9 C4 N3 C2 180.000 0.000 0
AYL CONST_10 C4 N3 C2 N1 0.000 0.000 0
AYL CONST_11 "C1'" N9 C8 N7 180.000 0.000 0
AYL CONST_12 N9 C8 N7 C5 0.000 0.000 0
AYL CONST_13 C8 N7 C5 C6 180.000 0.000 0
AYL CONST_14 N7 C5 C6 N6 0.000 0.000 0
AYL CONST_15 C5 C6 N1 C2 0.000 0.000 0
AYL CONST_16 C6 N1 C2 N3 0.000 0.000 0
AYL CONST_17 C5 C6 N6 HN6 -179.975 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
AYL chir_01 "C1'" N9 "C2'" "O4'" negativ
AYL chir_02 "C2'" "C1'" "O2'" "C3'" positiv
AYL chir_03 "C3'" "C2'" "O3'" "C4'" positiv
AYL chir_04 "C4'" "C3'" "O4'" "C5'" 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
AYL plan-1 N1 0.020
AYL plan-1 C2 0.020
AYL plan-1 C6 0.020
AYL plan-1 N3 0.020
AYL plan-1 H2 0.020
AYL plan-1 C4 0.020
AYL plan-1 C5 0.020
AYL plan-1 N9 0.020
AYL plan-1 N7 0.020
AYL plan-1 C8 0.020
AYL plan-1 N6 0.020
AYL plan-1 H8 0.020
AYL plan-1 "C1'" 0.020
AYL plan-1 HN6A 0.020
AYL plan-1 HN6 0.020
AYL plan-2 N6 0.020
AYL plan-2 C6 0.020
AYL plan-2 HN6 0.020
AYL plan-2 HN6A 0.020
AYL plan-3 CAC 0.020
AYL plan-3 CAD 0.020
AYL plan-3 CAS 0.020
AYL plan-3 OBF 0.020
AYL plan-3 CAH 0.020
AYL plan-3 CAJ 0.020
AYL plan-3 CAK 0.020
AYL plan-3 HAD 0.020
AYL plan-3 HAH 0.020
AYL plan-3 HAJ 0.020
AYL plan-3 CAP 0.020
AYL plan-3 HAS 0.020
# ------------------------------------------------------
|
