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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
2S8 2S8 '(2S)-8-[(tert-butoxycarbonyl)amino]-' non-polymer 56 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2S8
#
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
2S8 OAE O O 0.000 0.000 0.000 0.000
2S8 CAV C C 0.000 -0.395 0.511 -1.029
2S8 OAT O O2 0.000 0.488 0.987 -1.926
2S8 CBA C CT 0.000 1.897 0.856 -1.599
2S8 CAA C CH3 0.000 2.189 1.606 -0.297
2S8 HAAB H H 0.000 3.216 1.512 -0.057
2S8 HAAA H H 0.000 1.948 2.631 -0.417
2S8 HAA H H 0.000 1.605 1.197 0.487
2S8 CAB C CH3 0.000 2.740 1.450 -2.729
2S8 HABB H H 0.000 3.768 1.355 -2.491
2S8 HABA H H 0.000 2.539 0.932 -3.631
2S8 HAB H H 0.000 2.500 2.475 -2.850
2S8 CAC C CH3 0.000 2.245 -0.623 -1.425
2S8 HACB H H 0.000 3.273 -0.719 -1.186
2S8 HACA H H 0.000 1.662 -1.035 -0.643
2S8 HAC H H 0.000 2.043 -1.143 -2.326
2S8 NAR N NH1 0.000 -1.718 0.601 -1.272
2S8 HNAR H H 0.000 -2.046 1.025 -2.128
2S8 CAP C CH2 0.000 -2.679 0.083 -0.295
2S8 HAP H H 0.000 -2.548 0.605 0.655
2S8 HAPA H H 0.000 -2.508 -0.986 -0.149
2S8 CAN C CH2 0.000 -4.101 0.308 -0.812
2S8 HAN H H 0.000 -4.230 -0.214 -1.763
2S8 HANA H H 0.000 -4.270 1.377 -0.959
2S8 CAL C CH2 0.000 -5.106 -0.234 0.209
2S8 HAL H H 0.000 -4.975 0.288 1.159
2S8 HALA H H 0.000 -4.935 -1.302 0.356
2S8 CAM C CH2 0.000 -6.528 -0.009 -0.308
2S8 HAM H H 0.000 -6.657 -0.530 -1.258
2S8 HAMA H H 0.000 -6.697 1.060 -0.454
2S8 CAO C CH2 0.000 -7.532 -0.550 0.712
2S8 HAO H H 0.000 -7.401 -0.028 1.663
2S8 HAOA H H 0.000 -7.361 -1.618 0.858
2S8 CAQ C CH2 0.000 -8.955 -0.325 0.197
2S8 HAQ H H 0.000 -9.083 -0.846 -0.754
2S8 HAQA H H 0.000 -9.123 0.744 0.050
2S8 CAZ C CH1 0.000 -9.959 -0.866 1.217
2S8 HAZ H H 0.000 -9.770 -0.406 2.197
2S8 CAU C C 0.000 -9.807 -2.361 1.326
2S8 OAF O OC -0.500 -10.773 -3.109 1.058
2S8 OAD O OC -0.500 -8.715 -2.854 1.686
2S8 CAW C CR5 0.000 -11.358 -0.535 0.768
2S8 CAY C CR56 0.000 -12.340 0.270 1.499
2S8 CAX C CR56 0.000 -13.491 0.306 0.690
2S8 NAS N NR15 0.000 -13.219 -0.435 -0.437
2S8 HNAS H H 0.000 -13.884 -0.597 -1.220
2S8 CAK C CR15 0.000 -11.945 -0.928 -0.374
2S8 HAK H H 0.000 -11.478 -1.544 -1.132
2S8 CAJ C CR16 0.000 -12.324 0.949 2.719
2S8 HAJ H H 0.000 -11.436 0.932 3.338
2S8 CAH C CR16 0.000 -13.432 1.636 3.128
2S8 HAH H H 0.000 -13.421 2.159 4.076
2S8 CAG C CR16 0.000 -14.573 1.668 2.338
2S8 HAG H H 0.000 -15.444 2.216 2.676
2S8 CAI C CR16 0.000 -14.609 1.010 1.127
2S8 HAI H H 0.000 -15.504 1.041 0.518
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
2S8 OAE n/a CAV START
2S8 CAV OAE NAR .
2S8 OAT CAV CBA .
2S8 CBA OAT CAC .
2S8 CAA CBA HAA .
2S8 HAAB CAA . .
2S8 HAAA CAA . .
2S8 HAA CAA . .
2S8 CAB CBA HAB .
2S8 HABB CAB . .
2S8 HABA CAB . .
2S8 HAB CAB . .
2S8 CAC CBA HAC .
2S8 HACB CAC . .
2S8 HACA CAC . .
2S8 HAC CAC . .
2S8 NAR CAV CAP .
2S8 HNAR NAR . .
2S8 CAP NAR CAN .
2S8 HAP CAP . .
2S8 HAPA CAP . .
2S8 CAN CAP CAL .
2S8 HAN CAN . .
2S8 HANA CAN . .
2S8 CAL CAN CAM .
2S8 HAL CAL . .
2S8 HALA CAL . .
2S8 CAM CAL CAO .
2S8 HAM CAM . .
2S8 HAMA CAM . .
2S8 CAO CAM CAQ .
2S8 HAO CAO . .
2S8 HAOA CAO . .
2S8 CAQ CAO CAZ .
2S8 HAQ CAQ . .
2S8 HAQA CAQ . .
2S8 CAZ CAQ CAW .
2S8 HAZ CAZ . .
2S8 CAU CAZ OAD .
2S8 OAF CAU . .
2S8 OAD CAU . .
2S8 CAW CAZ CAY .
2S8 CAY CAW CAJ .
2S8 CAX CAY NAS .
2S8 NAS CAX CAK .
2S8 HNAS NAS . .
2S8 CAK NAS HAK .
2S8 HAK CAK . .
2S8 CAJ CAY CAH .
2S8 HAJ CAJ . .
2S8 CAH CAJ CAG .
2S8 HAH CAH . .
2S8 CAG CAH CAI .
2S8 HAG CAG . .
2S8 CAI CAG HAI .
2S8 HAI CAI . END
2S8 CAW CAK . ADD
2S8 CAX CAI . 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
2S8 OAD CAU deloc 1.250 0.020
2S8 OAF CAU deloc 1.250 0.020
2S8 CAU CAZ single 1.500 0.020
2S8 CAZ CAQ single 1.524 0.020
2S8 CAW CAZ single 1.480 0.020
2S8 HAZ CAZ single 1.099 0.020
2S8 CAW CAK double 1.387 0.020
2S8 CAY CAW single 1.490 0.020
2S8 CAK NAS single 1.350 0.020
2S8 HAK CAK single 1.083 0.020
2S8 NAS CAX single 1.340 0.020
2S8 CAX CAY double 1.490 0.020
2S8 CAX CAI single 1.390 0.020
2S8 CAI CAG double 1.390 0.020
2S8 HAI CAI single 1.083 0.020
2S8 CAG CAH single 1.390 0.020
2S8 HAG CAG single 1.083 0.020
2S8 CAH CAJ double 1.390 0.020
2S8 HAH CAH single 1.083 0.020
2S8 CAJ CAY single 1.390 0.020
2S8 HAJ CAJ single 1.083 0.020
2S8 CAQ CAO single 1.524 0.020
2S8 HAQ CAQ single 1.092 0.020
2S8 HAQA CAQ single 1.092 0.020
2S8 CAO CAM single 1.524 0.020
2S8 HAO CAO single 1.092 0.020
2S8 HAOA CAO single 1.092 0.020
2S8 CAM CAL single 1.524 0.020
2S8 HAM CAM single 1.092 0.020
2S8 HAMA CAM single 1.092 0.020
2S8 CAL CAN single 1.524 0.020
2S8 HAL CAL single 1.092 0.020
2S8 HALA CAL single 1.092 0.020
2S8 CAN CAP single 1.524 0.020
2S8 HAN CAN single 1.092 0.020
2S8 HANA CAN single 1.092 0.020
2S8 CAP NAR single 1.450 0.020
2S8 HAP CAP single 1.092 0.020
2S8 HAPA CAP single 1.092 0.020
2S8 NAR CAV single 1.330 0.020
2S8 HNAR NAR single 1.010 0.020
2S8 CAV OAE double 1.220 0.020
2S8 OAT CAV single 1.454 0.020
2S8 CBA OAT single 1.426 0.020
2S8 CAB CBA single 1.524 0.020
2S8 CAC CBA single 1.524 0.020
2S8 CAA CBA single 1.524 0.020
2S8 HAC CAC single 1.059 0.020
2S8 HACA CAC single 1.059 0.020
2S8 HACB CAC single 1.059 0.020
2S8 HAB CAB single 1.059 0.020
2S8 HABA CAB single 1.059 0.020
2S8 HABB CAB single 1.059 0.020
2S8 HAA CAA single 1.059 0.020
2S8 HAAA CAA single 1.059 0.020
2S8 HAAB CAA single 1.059 0.020
2S8 HNAS NAS 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
2S8 OAE CAV OAT 119.000 3.000
2S8 OAE CAV NAR 123.000 3.000
2S8 OAT CAV NAR 118.000 3.000
2S8 CAV OAT CBA 120.000 3.000
2S8 OAT CBA CAA 109.470 3.000
2S8 OAT CBA CAB 109.470 3.000
2S8 OAT CBA CAC 109.470 3.000
2S8 CAA CBA CAB 111.000 3.000
2S8 CAA CBA CAC 111.000 3.000
2S8 CAB CBA CAC 111.000 3.000
2S8 CBA CAA HAAB 109.470 3.000
2S8 CBA CAA HAAA 109.470 3.000
2S8 CBA CAA HAA 109.470 3.000
2S8 HAAB CAA HAAA 109.470 3.000
2S8 HAAB CAA HAA 109.470 3.000
2S8 HAAA CAA HAA 109.470 3.000
2S8 CBA CAB HABB 109.470 3.000
2S8 CBA CAB HABA 109.470 3.000
2S8 CBA CAB HAB 109.470 3.000
2S8 HABB CAB HABA 109.470 3.000
2S8 HABB CAB HAB 109.470 3.000
2S8 HABA CAB HAB 109.470 3.000
2S8 CBA CAC HACB 109.470 3.000
2S8 CBA CAC HACA 109.470 3.000
2S8 CBA CAC HAC 109.470 3.000
2S8 HACB CAC HACA 109.470 3.000
2S8 HACB CAC HAC 109.470 3.000
2S8 HACA CAC HAC 109.470 3.000
2S8 CAV NAR HNAR 120.000 3.000
2S8 CAV NAR CAP 121.500 3.000
2S8 HNAR NAR CAP 118.500 3.000
2S8 NAR CAP HAP 109.470 3.000
2S8 NAR CAP HAPA 109.470 3.000
2S8 NAR CAP CAN 112.000 3.000
2S8 HAP CAP HAPA 107.900 3.000
2S8 HAP CAP CAN 109.470 3.000
2S8 HAPA CAP CAN 109.470 3.000
2S8 CAP CAN HAN 109.470 3.000
2S8 CAP CAN HANA 109.470 3.000
2S8 CAP CAN CAL 111.000 3.000
2S8 HAN CAN HANA 107.900 3.000
2S8 HAN CAN CAL 109.470 3.000
2S8 HANA CAN CAL 109.470 3.000
2S8 CAN CAL HAL 109.470 3.000
2S8 CAN CAL HALA 109.470 3.000
2S8 CAN CAL CAM 111.000 3.000
2S8 HAL CAL HALA 107.900 3.000
2S8 HAL CAL CAM 109.470 3.000
2S8 HALA CAL CAM 109.470 3.000
2S8 CAL CAM HAM 109.470 3.000
2S8 CAL CAM HAMA 109.470 3.000
2S8 CAL CAM CAO 111.000 3.000
2S8 HAM CAM HAMA 107.900 3.000
2S8 HAM CAM CAO 109.470 3.000
2S8 HAMA CAM CAO 109.470 3.000
2S8 CAM CAO HAO 109.470 3.000
2S8 CAM CAO HAOA 109.470 3.000
2S8 CAM CAO CAQ 111.000 3.000
2S8 HAO CAO HAOA 107.900 3.000
2S8 HAO CAO CAQ 109.470 3.000
2S8 HAOA CAO CAQ 109.470 3.000
2S8 CAO CAQ HAQ 109.470 3.000
2S8 CAO CAQ HAQA 109.470 3.000
2S8 CAO CAQ CAZ 111.000 3.000
2S8 HAQ CAQ HAQA 107.900 3.000
2S8 HAQ CAQ CAZ 109.470 3.000
2S8 HAQA CAQ CAZ 109.470 3.000
2S8 CAQ CAZ HAZ 108.340 3.000
2S8 CAQ CAZ CAU 109.470 3.000
2S8 CAQ CAZ CAW 109.470 3.000
2S8 HAZ CAZ CAU 108.810 3.000
2S8 HAZ CAZ CAW 109.470 3.000
2S8 CAU CAZ CAW 109.500 3.000
2S8 CAZ CAU OAF 118.500 3.000
2S8 CAZ CAU OAD 118.500 3.000
2S8 OAF CAU OAD 123.000 3.000
2S8 CAZ CAW CAY 108.000 3.000
2S8 CAZ CAW CAK 108.000 3.000
2S8 CAY CAW CAK 108.000 3.000
2S8 CAW CAY CAX 108.000 3.000
2S8 CAW CAY CAJ 126.000 3.000
2S8 CAX CAY CAJ 120.000 3.000
2S8 CAY CAX NAS 108.000 3.000
2S8 CAY CAX CAI 120.000 3.000
2S8 NAS CAX CAI 132.000 3.000
2S8 CAX NAS HNAS 126.000 3.000
2S8 CAX NAS CAK 108.000 3.000
2S8 HNAS NAS CAK 126.000 3.000
2S8 NAS CAK HAK 126.000 3.000
2S8 NAS CAK CAW 108.000 3.000
2S8 HAK CAK CAW 126.000 3.000
2S8 CAY CAJ HAJ 120.000 3.000
2S8 CAY CAJ CAH 120.000 3.000
2S8 HAJ CAJ CAH 120.000 3.000
2S8 CAJ CAH HAH 120.000 3.000
2S8 CAJ CAH CAG 120.000 3.000
2S8 HAH CAH CAG 120.000 3.000
2S8 CAH CAG HAG 120.000 3.000
2S8 CAH CAG CAI 120.000 3.000
2S8 HAG CAG CAI 120.000 3.000
2S8 CAG CAI HAI 120.000 3.000
2S8 CAG CAI CAX 120.000 3.000
2S8 HAI CAI CAX 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
2S8 var_1 OAE CAV OAT CBA -0.035 20.000 1
2S8 var_2 CAV OAT CBA CAC 60.038 20.000 1
2S8 var_3 OAT CBA CAA HAA 60.021 20.000 1
2S8 var_4 OAT CBA CAB HAB 59.988 20.000 1
2S8 var_5 OAT CBA CAC HAC 59.974 20.000 1
2S8 CONST_1 OAE CAV NAR CAP 0.000 0.000 0
2S8 var_6 CAV NAR CAP CAN 179.995 20.000 3
2S8 var_7 NAR CAP CAN CAL -179.998 20.000 3
2S8 var_8 CAP CAN CAL CAM 180.000 20.000 3
2S8 var_9 CAN CAL CAM CAO 179.980 20.000 3
2S8 var_10 CAL CAM CAO CAQ 179.982 20.000 3
2S8 var_11 CAM CAO CAQ CAZ -179.998 20.000 3
2S8 var_12 CAO CAQ CAZ CAW 174.970 20.000 3
2S8 var_13 CAQ CAZ CAU OAD 60.004 20.000 3
2S8 var_14 CAQ CAZ CAW CAY -120.073 20.000 1
2S8 CONST_2 CAZ CAW CAK NAS 180.000 0.000 0
2S8 CONST_3 CAZ CAW CAY CAJ 0.000 0.000 0
2S8 CONST_4 CAW CAY CAX NAS 0.000 0.000 0
2S8 CONST_5 CAY CAX CAI CAG 0.000 0.000 0
2S8 CONST_6 CAY CAX NAS CAK 0.000 0.000 0
2S8 CONST_7 CAX NAS CAK CAW 0.000 0.000 0
2S8 CONST_8 CAW CAY CAJ CAH 180.000 0.000 0
2S8 CONST_9 CAY CAJ CAH CAG 0.000 0.000 0
2S8 CONST_10 CAJ CAH CAG CAI 0.000 0.000 0
2S8 CONST_11 CAH CAG CAI CAX 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
2S8 chir_01 CAZ CAU CAW CAQ positiv
2S8 chir_02 CBA OAT CAC CAB 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
2S8 plan-1 CAU 0.020
2S8 plan-1 OAD 0.020
2S8 plan-1 OAF 0.020
2S8 plan-1 CAZ 0.020
2S8 plan-2 CAW 0.020
2S8 plan-2 CAZ 0.020
2S8 plan-2 CAK 0.020
2S8 plan-2 CAY 0.020
2S8 plan-2 NAS 0.020
2S8 plan-2 HAK 0.020
2S8 plan-2 CAX 0.020
2S8 plan-2 HNAS 0.020
2S8 plan-2 CAI 0.020
2S8 plan-2 CAG 0.020
2S8 plan-2 CAH 0.020
2S8 plan-2 CAJ 0.020
2S8 plan-2 HAI 0.020
2S8 plan-2 HAG 0.020
2S8 plan-2 HAH 0.020
2S8 plan-2 HAJ 0.020
2S8 plan-3 NAR 0.020
2S8 plan-3 CAP 0.020
2S8 plan-3 CAV 0.020
2S8 plan-3 HNAR 0.020
2S8 plan-4 CAV 0.020
2S8 plan-4 NAR 0.020
2S8 plan-4 OAE 0.020
2S8 plan-4 OAT 0.020
2S8 plan-4 HNAR 0.020
# ------------------------------------------------------
|
