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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
AXB AXB '. ' non-polymer 58 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AXB
#
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
AXB OAC O O 0.000 0.000 0.000 0.000
AXB CBE C CR6 0.000 -1.211 0.023 -0.130
AXB CBI C CR56 0.000 -1.968 -1.210 -0.440
AXB CBC C CR5 0.000 -1.470 -2.525 -0.628
AXB CAL C CH2 0.000 0.028 -2.766 -0.517
AXB HAL H H 0.000 0.413 -2.161 0.307
AXB HALA H H 0.000 0.497 -2.448 -1.450
AXB CAN C CH2 0.000 0.344 -4.233 -0.262
AXB HAN H H 0.000 -0.026 -4.528 0.722
AXB HANA H H 0.000 1.423 -4.396 -0.307
AXB SBK S ST 0.000 -0.477 -5.229 -1.544
AXB OAF O OS 0.000 -0.188 -6.601 -1.314
AXB OAG O OS 0.000 -0.198 -4.660 -2.816
AXB CAQ C CH2 0.000 -2.216 -4.919 -1.132
AXB HAQA H H 0.000 -2.484 -5.473 -0.229
AXB HAQ H H 0.000 -2.853 -5.243 -1.958
AXB CBA C CR5 0.000 -2.413 -3.430 -0.891
AXB SAU S S2 0.000 -4.012 -2.685 -0.933
AXB CBH C CR56 0.000 -3.345 -1.102 -0.571
AXB N4 N NRD6 0.000 -3.941 0.094 -0.417
AXB N5 N NR16 0.000 -1.904 1.173 0.001
AXB HN5 H H 0.000 -1.403 2.059 0.211
AXB CBB C CR6 0.000 -3.265 1.177 -0.144
AXB CAV C C 0.000 -3.996 2.454 0.009
AXB OAB O O 0.000 -3.388 3.476 0.265
AXB N3 N NH1 0.000 -5.336 2.486 -0.133
AXB HN3 H H 0.000 -5.841 1.637 -0.344
AXB CAO C CH2 0.000 -6.059 3.750 0.020
AXB HAO H H 0.000 -5.698 4.467 -0.721
AXB HAOA H H 0.000 -5.890 4.148 1.022
AXB CAW C CR6 0.000 -7.533 3.513 -0.186
AXB CAJ C CR16 0.000 -8.340 3.192 0.886
AXB HAJ H H 0.000 -7.909 3.109 1.877
AXB CAH C CR16 0.000 -8.074 3.618 -1.439
AXB HAH H H 0.000 -7.443 3.863 -2.284
AXB CAI C CR16 0.000 -9.425 3.409 -1.623
AXB HAI H H 0.000 -9.852 3.498 -2.614
AXB CAX C CR6 0.000 -10.243 3.087 -0.548
AXB CAK C CH2 0.000 -11.710 2.884 -0.823
AXB HAK H H 0.000 -11.819 2.343 -1.765
AXB HAKA H H 0.000 -12.189 3.862 -0.909
AXB CAM C CH2 0.000 -12.370 2.089 0.303
AXB HAMA H H 0.000 -12.054 1.044 0.262
AXB HAM H H 0.000 -13.457 2.143 0.216
AXB CAY C CR6 0.000 -9.699 2.973 0.705
AXB CAP C CH2 0.000 -10.521 2.614 1.917
AXB HAP H H 0.000 -10.302 3.316 2.724
AXB HAPA H H 0.000 -10.268 1.602 2.238
AXB N2 N N 0.000 -11.948 2.681 1.583
AXB CBD C C 0.000 -12.851 3.276 2.426
AXB CAZ C C 0.000 -12.735 3.905 3.674
AXB N1 N NH2 0.000 -11.699 4.171 4.534
AXB HN1A H H 0.000 -10.748 3.888 4.307
AXB HN1 H H 0.000 -11.864 4.657 5.413
AXB CBG C C 0.000 -14.304 3.494 2.360
AXB OAE O O 0.000 -15.200 3.243 1.577
AXB CBF C C 0.000 -14.182 4.166 3.677
AXB OAD O O 0.000 -14.957 4.707 4.442
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
AXB OAC n/a CBE START
AXB CBE OAC N5 .
AXB CBI CBE CBH .
AXB CBC CBI CBA .
AXB CAL CBC CAN .
AXB HAL CAL . .
AXB HALA CAL . .
AXB CAN CAL SBK .
AXB HAN CAN . .
AXB HANA CAN . .
AXB SBK CAN CAQ .
AXB OAF SBK . .
AXB OAG SBK . .
AXB CAQ SBK HAQ .
AXB HAQA CAQ . .
AXB HAQ CAQ . .
AXB CBA CBC SAU .
AXB SAU CBA . .
AXB CBH CBI N4 .
AXB N4 CBH . .
AXB N5 CBE CBB .
AXB HN5 N5 . .
AXB CBB N5 CAV .
AXB CAV CBB N3 .
AXB OAB CAV . .
AXB N3 CAV CAO .
AXB HN3 N3 . .
AXB CAO N3 CAW .
AXB HAO CAO . .
AXB HAOA CAO . .
AXB CAW CAO CAH .
AXB CAJ CAW HAJ .
AXB HAJ CAJ . .
AXB CAH CAW CAI .
AXB HAH CAH . .
AXB CAI CAH CAX .
AXB HAI CAI . .
AXB CAX CAI CAY .
AXB CAK CAX CAM .
AXB HAK CAK . .
AXB HAKA CAK . .
AXB CAM CAK HAM .
AXB HAMA CAM . .
AXB HAM CAM . .
AXB CAY CAX CAP .
AXB CAP CAY N2 .
AXB HAP CAP . .
AXB HAPA CAP . .
AXB N2 CAP CBD .
AXB CBD N2 CBG .
AXB CAZ CBD N1 .
AXB N1 CAZ HN1 .
AXB HN1A N1 . .
AXB HN1 N1 . .
AXB CBG CBD CBF .
AXB OAE CBG . .
AXB CBF CBG OAD .
AXB OAD CBF . END
AXB CAZ CBF . ADD
AXB N2 CAM . ADD
AXB CAY CAJ . ADD
AXB CBB N4 . ADD
AXB CBH SAU . ADD
AXB CBA CAQ . 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
AXB N1 CAZ single 1.332 0.020
AXB CAZ CBF single 1.460 0.020
AXB CAZ CBD double 1.330 0.020
AXB OAD CBF double 1.220 0.020
AXB CBF CBG single 1.460 0.020
AXB OAE CBG double 1.220 0.020
AXB CBG CBD single 1.460 0.020
AXB CBD N2 single 1.330 0.020
AXB N2 CAM single 1.455 0.020
AXB N2 CAP single 1.455 0.020
AXB CAM CAK single 1.524 0.020
AXB CAK CAX single 1.511 0.020
AXB CAP CAY single 1.511 0.020
AXB CAY CAJ double 1.390 0.020
AXB CAY CAX single 1.487 0.020
AXB CAJ CAW single 1.390 0.020
AXB CAX CAI double 1.390 0.020
AXB CAI CAH single 1.390 0.020
AXB CAH CAW double 1.390 0.020
AXB CAW CAO single 1.511 0.020
AXB CAO N3 single 1.450 0.020
AXB N3 CAV single 1.330 0.020
AXB OAB CAV double 1.220 0.020
AXB CAV CBB single 1.500 0.020
AXB CBB N4 double 1.350 0.020
AXB CBB N5 single 1.337 0.020
AXB N4 CBH single 1.355 0.020
AXB CBH SAU single 1.695 0.020
AXB CBH CBI double 1.490 0.020
AXB SAU CBA single 1.745 0.020
AXB CBA CAQ single 1.510 0.020
AXB CBA CBC double 1.490 0.020
AXB CAQ SBK single 1.662 0.020
AXB OAF SBK double 1.436 0.020
AXB OAG SBK double 1.436 0.020
AXB SBK CAN single 1.662 0.020
AXB CAN CAL single 1.524 0.020
AXB CAL CBC single 1.510 0.020
AXB CBC CBI single 1.490 0.020
AXB CBI CBE single 1.490 0.020
AXB CBE OAC double 1.250 0.020
AXB N5 CBE single 1.337 0.020
AXB HN1 N1 single 1.010 0.020
AXB HN1A N1 single 1.010 0.020
AXB HAM CAM single 1.092 0.020
AXB HAMA CAM single 1.092 0.020
AXB HAK CAK single 1.092 0.020
AXB HAKA CAK single 1.092 0.020
AXB HAP CAP single 1.092 0.020
AXB HAPA CAP single 1.092 0.020
AXB HAJ CAJ single 1.083 0.020
AXB HAI CAI single 1.083 0.020
AXB HAH CAH single 1.083 0.020
AXB HAO CAO single 1.092 0.020
AXB HAOA CAO single 1.092 0.020
AXB HN3 N3 single 1.010 0.020
AXB HAQ CAQ single 1.092 0.020
AXB HAQA CAQ single 1.092 0.020
AXB HAN CAN single 1.092 0.020
AXB HANA CAN single 1.092 0.020
AXB HAL CAL single 1.092 0.020
AXB HALA CAL single 1.092 0.020
AXB HN5 N5 single 1.040 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
AXB OAC CBE CBI 120.000 3.000
AXB OAC CBE N5 120.000 3.000
AXB CBI CBE N5 120.000 3.000
AXB CBE CBI CBC 132.000 3.000
AXB CBE CBI CBH 120.000 3.000
AXB CBC CBI CBH 108.000 3.000
AXB CBI CBC CAL 126.000 3.000
AXB CBI CBC CBA 108.000 3.000
AXB CAL CBC CBA 126.000 3.000
AXB CBC CAL HAL 109.470 3.000
AXB CBC CAL HALA 109.470 3.000
AXB CBC CAL CAN 109.470 3.000
AXB HAL CAL HALA 107.900 3.000
AXB HAL CAL CAN 109.470 3.000
AXB HALA CAL CAN 109.470 3.000
AXB CAL CAN HAN 109.470 3.000
AXB CAL CAN HANA 109.470 3.000
AXB CAL CAN SBK 109.500 3.000
AXB HAN CAN HANA 107.900 3.000
AXB HAN CAN SBK 109.500 3.000
AXB HANA CAN SBK 109.500 3.000
AXB CAN SBK OAF 109.500 3.000
AXB CAN SBK OAG 109.500 3.000
AXB CAN SBK CAQ 109.500 3.000
AXB OAF SBK OAG 109.500 3.000
AXB OAF SBK CAQ 109.500 3.000
AXB OAG SBK CAQ 109.500 3.000
AXB SBK CAQ HAQA 109.500 3.000
AXB SBK CAQ HAQ 109.500 3.000
AXB SBK CAQ CBA 109.500 3.000
AXB HAQA CAQ HAQ 107.900 3.000
AXB HAQA CAQ CBA 109.470 3.000
AXB HAQ CAQ CBA 109.470 3.000
AXB CBC CBA SAU 108.000 3.000
AXB CBC CBA CAQ 126.000 3.000
AXB SAU CBA CAQ 108.000 3.000
AXB CBA SAU CBH 91.818 3.000
AXB CBI CBH N4 120.000 3.000
AXB CBI CBH SAU 120.000 3.000
AXB N4 CBH SAU 120.000 3.000
AXB CBH N4 CBB 120.000 3.000
AXB CBE N5 HN5 120.000 3.000
AXB CBE N5 CBB 120.000 3.000
AXB HN5 N5 CBB 120.000 3.000
AXB N5 CBB CAV 120.000 3.000
AXB N5 CBB N4 120.000 3.000
AXB CAV CBB N4 120.000 3.000
AXB CBB CAV OAB 120.500 3.000
AXB CBB CAV N3 120.000 3.000
AXB OAB CAV N3 123.000 3.000
AXB CAV N3 HN3 120.000 3.000
AXB CAV N3 CAO 121.500 3.000
AXB HN3 N3 CAO 118.500 3.000
AXB N3 CAO HAO 109.470 3.000
AXB N3 CAO HAOA 109.470 3.000
AXB N3 CAO CAW 109.500 3.000
AXB HAO CAO HAOA 107.900 3.000
AXB HAO CAO CAW 109.470 3.000
AXB HAOA CAO CAW 109.470 3.000
AXB CAO CAW CAJ 120.000 3.000
AXB CAO CAW CAH 120.000 3.000
AXB CAJ CAW CAH 120.000 3.000
AXB CAW CAJ HAJ 120.000 3.000
AXB CAW CAJ CAY 120.000 3.000
AXB HAJ CAJ CAY 120.000 3.000
AXB CAW CAH HAH 120.000 3.000
AXB CAW CAH CAI 120.000 3.000
AXB HAH CAH CAI 120.000 3.000
AXB CAH CAI HAI 120.000 3.000
AXB CAH CAI CAX 120.000 3.000
AXB HAI CAI CAX 120.000 3.000
AXB CAI CAX CAK 120.000 3.000
AXB CAI CAX CAY 120.000 3.000
AXB CAK CAX CAY 120.000 3.000
AXB CAX CAK HAK 109.470 3.000
AXB CAX CAK HAKA 109.470 3.000
AXB CAX CAK CAM 109.470 3.000
AXB HAK CAK HAKA 107.900 3.000
AXB HAK CAK CAM 109.470 3.000
AXB HAKA CAK CAM 109.470 3.000
AXB CAK CAM HAMA 109.470 3.000
AXB CAK CAM HAM 109.470 3.000
AXB CAK CAM N2 105.000 3.000
AXB HAMA CAM HAM 107.900 3.000
AXB HAMA CAM N2 109.470 3.000
AXB HAM CAM N2 109.470 3.000
AXB CAX CAY CAP 120.000 3.000
AXB CAX CAY CAJ 120.000 3.000
AXB CAP CAY CAJ 120.000 3.000
AXB CAY CAP HAP 109.470 3.000
AXB CAY CAP HAPA 109.470 3.000
AXB CAY CAP N2 109.470 3.000
AXB HAP CAP HAPA 107.900 3.000
AXB HAP CAP N2 109.470 3.000
AXB HAPA CAP N2 109.470 3.000
AXB CAP N2 CBD 127.000 3.000
AXB CAP N2 CAM 120.000 3.000
AXB CBD N2 CAM 127.000 3.000
AXB N2 CBD CAZ 116.500 3.000
AXB N2 CBD CBG 116.500 3.000
AXB CAZ CBD CBG 120.000 3.000
AXB CBD CAZ N1 120.000 3.000
AXB CBD CAZ CBF 120.000 3.000
AXB N1 CAZ CBF 120.000 3.000
AXB CAZ N1 HN1A 120.000 3.000
AXB CAZ N1 HN1 120.000 3.000
AXB HN1A N1 HN1 120.000 3.000
AXB CBD CBG OAE 120.500 3.000
AXB CBD CBG CBF 120.000 3.000
AXB OAE CBG CBF 120.500 3.000
AXB CBG CBF OAD 120.500 3.000
AXB CBG CBF CAZ 120.000 3.000
AXB OAD CBF CAZ 120.500 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
AXB CONST_1 OAC CBE CBI CBH 180.000 0.000 0
AXB CONST_2 CBE CBI CBC CBA 180.000 0.000 0
AXB var_1 CBI CBC CAL CAN 150.000 20.000 2
AXB var_2 CBC CAL CAN SBK 60.000 20.000 3
AXB var_3 CAL CAN SBK CAQ -60.000 20.000 1
AXB var_4 CAN SBK CAQ CBA 60.000 20.000 1
AXB CONST_3 CBI CBC CBA SAU 0.000 0.000 0
AXB var_5 CBC CBA CAQ SBK -30.000 20.000 2
AXB CONST_4 CBC CBA SAU CBH 0.000 0.000 0
AXB CONST_5 CBE CBI CBH N4 0.000 0.000 0
AXB CONST_6 CBI CBH SAU CBA 0.000 0.000 0
AXB CONST_7 CBI CBH N4 CBB 0.000 0.000 0
AXB CONST_8 OAC CBE N5 CBB 180.000 0.000 0
AXB CONST_9 CBE N5 CBB CAV 180.000 0.000 0
AXB CONST_10 N5 CBB N4 CBH 0.000 0.000 0
AXB var_6 N5 CBB CAV N3 179.756 20.000 1
AXB CONST_11 CBB CAV N3 CAO 180.000 0.000 0
AXB var_7 CAV N3 CAO CAW 179.999 20.000 3
AXB var_8 N3 CAO CAW CAH -89.954 20.000 2
AXB CONST_12 CAO CAW CAJ CAY 180.000 0.000 0
AXB CONST_13 CAO CAW CAH CAI 180.000 0.000 0
AXB CONST_14 CAW CAH CAI CAX 0.000 0.000 0
AXB CONST_15 CAH CAI CAX CAY 0.000 0.000 0
AXB var_9 CAI CAX CAK CAM 150.000 20.000 2
AXB var_10 CAX CAK CAM N2 60.000 20.000 3
AXB CONST_16 CAI CAX CAY CAP 180.000 0.000 0
AXB CONST_17 CAX CAY CAJ CAW 0.000 0.000 0
AXB var_11 CAX CAY CAP N2 0.000 20.000 2
AXB var_12 CAY CAP N2 CBD -150.000 20.000 1
AXB var_13 CAP N2 CAM CAK -60.000 20.000 1
AXB CONST_18 CAP N2 CBD CBG 180.000 0.000 0
AXB CONST_19 N2 CBD CAZ N1 -0.021 0.000 0
AXB CONST_20 CBD CAZ CBF CBG 0.290 0.000 0
AXB CONST_21 CBD CAZ N1 HN1 180.000 0.000 0
AXB CONST_22 N2 CBD CBG CBF -179.686 0.000 0
AXB CONST_23 CBD CBG CBF OAD 179.808 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
AXB chir_01 SBK CAQ OAF OAG 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
AXB plan-1 N1 0.020
AXB plan-1 CAZ 0.020
AXB plan-1 HN1 0.020
AXB plan-1 HN1A 0.020
AXB plan-2 CAZ 0.020
AXB plan-2 N1 0.020
AXB plan-2 CBF 0.020
AXB plan-2 CBD 0.020
AXB plan-2 CBG 0.020
AXB plan-2 OAD 0.020
AXB plan-2 OAE 0.020
AXB plan-2 N2 0.020
AXB plan-2 HN1A 0.020
AXB plan-2 HN1 0.020
AXB plan-3 N2 0.020
AXB plan-3 CBD 0.020
AXB plan-3 CAM 0.020
AXB plan-3 CAP 0.020
AXB plan-4 CAY 0.020
AXB plan-4 CAP 0.020
AXB plan-4 CAJ 0.020
AXB plan-4 CAX 0.020
AXB plan-4 CAI 0.020
AXB plan-4 CAH 0.020
AXB plan-4 CAW 0.020
AXB plan-4 HAJ 0.020
AXB plan-4 CAK 0.020
AXB plan-4 HAI 0.020
AXB plan-4 HAH 0.020
AXB plan-4 CAO 0.020
AXB plan-5 N3 0.020
AXB plan-5 CAO 0.020
AXB plan-5 CAV 0.020
AXB plan-5 HN3 0.020
AXB plan-6 CAV 0.020
AXB plan-6 N3 0.020
AXB plan-6 OAB 0.020
AXB plan-6 CBB 0.020
AXB plan-6 HN3 0.020
AXB plan-7 CBB 0.020
AXB plan-7 CAV 0.020
AXB plan-7 N4 0.020
AXB plan-7 N5 0.020
AXB plan-7 CBE 0.020
AXB plan-7 CBH 0.020
AXB plan-7 SAU 0.020
AXB plan-7 CBI 0.020
AXB plan-7 CBA 0.020
AXB plan-7 CBC 0.020
AXB plan-7 CAQ 0.020
AXB plan-7 CAL 0.020
AXB plan-7 OAC 0.020
AXB plan-7 HN5 0.020
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