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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
PD5 PD5 '1-{4-[4-amino-1-(1-methylethyl)-1H-p' non-polymer 53 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PD5
#
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
PD5 FAE F F 0.000 0.000 0.000 0.000
PD5 CBG C CT 0.000 -0.148 0.885 -1.073
PD5 FAF F F 0.000 0.570 0.407 -2.174
PD5 FAG F F 0.000 0.340 2.146 -0.710
PD5 CBA C CR6 0.000 -1.607 0.997 -1.435
PD5 CAP C CR16 0.000 -2.453 -0.076 -1.229
PD5 HAP H H 0.000 -2.068 -0.996 -0.808
PD5 CAK C CR16 0.000 -2.097 2.172 -1.974
PD5 HAK H H 0.000 -1.433 3.013 -2.131
PD5 CAH C CR16 0.000 -3.434 2.277 -2.312
PD5 HAH H H 0.000 -3.815 3.197 -2.737
PD5 CAJ C CR16 0.000 -4.285 1.209 -2.107
PD5 HAJ H H 0.000 -5.332 1.291 -2.372
PD5 CAY C CR6 0.000 -3.796 0.028 -1.562
PD5 NAU N NH1 0.000 -4.656 -1.056 -1.355
PD5 HNAU H H 0.000 -4.326 -1.999 -1.505
PD5 CAV C C 0.000 -5.925 -0.843 -0.954
PD5 OAD O O 0.000 -6.347 0.292 -0.850
PD5 NAT N NH1 0.000 -6.726 -1.889 -0.669
PD5 HNAT H H 0.000 -6.402 -2.832 -0.829
PD5 CAX C CR6 0.000 -8.007 -1.669 -0.151
PD5 CAM C CR16 0.000 -8.226 -0.620 0.734
PD5 HAM H H 0.000 -7.405 0.024 1.023
PD5 CAO C CR16 0.000 -9.488 -0.401 1.244
PD5 HAO H H 0.000 -9.658 0.416 1.935
PD5 CAL C CR16 0.000 -9.057 -2.501 -0.522
PD5 HAL H H 0.000 -8.883 -3.319 -1.209
PD5 CAN C CR16 0.000 -10.320 -2.284 -0.014
PD5 HAN H H 0.000 -11.138 -2.932 -0.302
PD5 CAZ C CR6 0.000 -10.544 -1.230 0.871
PD5 CBB C CR5 0.000 -11.902 -0.995 1.418
PD5 C5 C CR56 0.000 -12.573 0.297 1.545
PD5 NAS N NRD5 0.000 -12.726 -1.911 1.870
PD5 NBF N NR5 0.000 -13.913 -1.310 2.303
PD5 CBE C CH1 0.000 -15.061 -2.019 2.874
PD5 HBE H H 0.000 -15.851 -1.297 3.124
PD5 CAB C CH3 0.000 -14.626 -2.757 4.140
PD5 HABB H H 0.000 -14.255 -2.060 4.847
PD5 HABA H H 0.000 -15.456 -3.270 4.554
PD5 HAB H H 0.000 -13.866 -3.455 3.900
PD5 CAA C CH3 0.000 -15.596 -3.027 1.854
PD5 HAAB H H 0.000 -16.427 -3.540 2.265
PD5 HAAA H H 0.000 -15.897 -2.516 0.976
PD5 HAA H H 0.000 -14.836 -3.724 1.612
PD5 C4 C CR56 0.000 -13.835 0.037 2.112
PD5 N3 N NRD6 0.000 -14.659 1.061 2.335
PD5 C2 C CR16 0.000 -14.300 2.290 2.032
PD5 H2 H H 0.000 -14.995 3.097 2.227
PD5 N1 N NRD6 0.000 -13.126 2.579 1.501
PD5 C6 C CR6 0.000 -12.236 1.627 1.240
PD5 NAC N NH2 0.000 -11.010 1.935 0.683
PD5 HNAA H H 0.000 -10.678 2.894 0.668
PD5 HNAC H H 0.000 -10.427 1.206 0.284
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
PD5 FAE n/a CBG START
PD5 CBG FAE CBA .
PD5 FAF CBG . .
PD5 FAG CBG . .
PD5 CBA CBG CAK .
PD5 CAP CBA HAP .
PD5 HAP CAP . .
PD5 CAK CBA CAH .
PD5 HAK CAK . .
PD5 CAH CAK CAJ .
PD5 HAH CAH . .
PD5 CAJ CAH CAY .
PD5 HAJ CAJ . .
PD5 CAY CAJ NAU .
PD5 NAU CAY CAV .
PD5 HNAU NAU . .
PD5 CAV NAU NAT .
PD5 OAD CAV . .
PD5 NAT CAV CAX .
PD5 HNAT NAT . .
PD5 CAX NAT CAL .
PD5 CAM CAX CAO .
PD5 HAM CAM . .
PD5 CAO CAM HAO .
PD5 HAO CAO . .
PD5 CAL CAX CAN .
PD5 HAL CAL . .
PD5 CAN CAL CAZ .
PD5 HAN CAN . .
PD5 CAZ CAN CBB .
PD5 CBB CAZ NAS .
PD5 C5 CBB . .
PD5 NAS CBB NBF .
PD5 NBF NAS C4 .
PD5 CBE NBF CAA .
PD5 HBE CBE . .
PD5 CAB CBE HAB .
PD5 HABB CAB . .
PD5 HABA CAB . .
PD5 HAB CAB . .
PD5 CAA CBE HAA .
PD5 HAAB CAA . .
PD5 HAAA CAA . .
PD5 HAA CAA . .
PD5 C4 NBF N3 .
PD5 N3 C4 C2 .
PD5 C2 N3 N1 .
PD5 H2 C2 . .
PD5 N1 C2 C6 .
PD5 C6 N1 NAC .
PD5 NAC C6 HNAC .
PD5 HNAA NAC . .
PD5 HNAC NAC . END
PD5 C4 C5 . ADD
PD5 C5 C6 . ADD
PD5 CAZ CAO . ADD
PD5 CAY CAP . 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
PD5 C4 NBF single 1.337 0.020
PD5 N3 C4 double 1.355 0.020
PD5 C4 C5 single 1.490 0.020
PD5 C5 CBB single 1.490 0.020
PD5 C5 C6 double 1.490 0.020
PD5 C6 N1 single 1.350 0.020
PD5 NAC C6 single 1.355 0.020
PD5 N1 C2 double 1.337 0.020
PD5 C2 N3 single 1.337 0.020
PD5 CAA CBE single 1.524 0.020
PD5 HAA CAA single 1.059 0.020
PD5 HAAA CAA single 1.059 0.020
PD5 HAAB CAA single 1.059 0.020
PD5 CAB CBE single 1.524 0.020
PD5 CBE NBF single 1.485 0.020
PD5 HBE CBE single 1.099 0.020
PD5 HAB CAB single 1.059 0.020
PD5 HABA CAB single 1.059 0.020
PD5 HABB CAB single 1.059 0.020
PD5 NBF NAS single 1.402 0.020
PD5 NAS CBB double 1.350 0.020
PD5 H2 C2 single 1.083 0.020
PD5 HNAC NAC single 1.010 0.020
PD5 HNAA NAC single 1.010 0.020
PD5 CBB CAZ single 1.490 0.020
PD5 CAZ CAN double 1.390 0.020
PD5 CAZ CAO single 1.390 0.020
PD5 CAO CAM double 1.390 0.020
PD5 HAO CAO single 1.083 0.020
PD5 CAM CAX single 1.390 0.020
PD5 HAM CAM single 1.083 0.020
PD5 CAN CAL single 1.390 0.020
PD5 HAN CAN single 1.083 0.020
PD5 CAL CAX double 1.390 0.020
PD5 HAL CAL single 1.083 0.020
PD5 CAX NAT single 1.350 0.020
PD5 NAT CAV single 1.330 0.020
PD5 HNAT NAT single 1.010 0.020
PD5 OAD CAV double 1.220 0.020
PD5 CAV NAU single 1.330 0.020
PD5 NAU CAY single 1.350 0.020
PD5 HNAU NAU single 1.010 0.020
PD5 CAY CAP double 1.390 0.020
PD5 CAY CAJ single 1.390 0.020
PD5 CAP CBA single 1.390 0.020
PD5 HAP CAP single 1.083 0.020
PD5 CAJ CAH double 1.390 0.020
PD5 HAJ CAJ single 1.083 0.020
PD5 CAH CAK single 1.390 0.020
PD5 HAH CAH single 1.083 0.020
PD5 CAK CBA double 1.390 0.020
PD5 HAK CAK single 1.083 0.020
PD5 CBA CBG single 1.500 0.020
PD5 FAG CBG single 1.320 0.020
PD5 CBG FAE single 1.320 0.020
PD5 FAF CBG single 1.320 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
PD5 FAE CBG FAF 109.470 3.000
PD5 FAE CBG FAG 109.470 3.000
PD5 FAE CBG CBA 109.470 3.000
PD5 FAF CBG FAG 109.470 3.000
PD5 FAF CBG CBA 109.470 3.000
PD5 FAG CBG CBA 109.470 3.000
PD5 CBG CBA CAP 120.000 3.000
PD5 CBG CBA CAK 120.000 3.000
PD5 CAP CBA CAK 120.000 3.000
PD5 CBA CAP HAP 120.000 3.000
PD5 CBA CAP CAY 120.000 3.000
PD5 HAP CAP CAY 120.000 3.000
PD5 CBA CAK HAK 120.000 3.000
PD5 CBA CAK CAH 120.000 3.000
PD5 HAK CAK CAH 120.000 3.000
PD5 CAK CAH HAH 120.000 3.000
PD5 CAK CAH CAJ 120.000 3.000
PD5 HAH CAH CAJ 120.000 3.000
PD5 CAH CAJ HAJ 120.000 3.000
PD5 CAH CAJ CAY 120.000 3.000
PD5 HAJ CAJ CAY 120.000 3.000
PD5 CAJ CAY NAU 120.000 3.000
PD5 CAJ CAY CAP 120.000 3.000
PD5 NAU CAY CAP 120.000 3.000
PD5 CAY NAU HNAU 120.000 3.000
PD5 CAY NAU CAV 120.000 3.000
PD5 HNAU NAU CAV 120.000 3.000
PD5 NAU CAV OAD 123.000 3.000
PD5 NAU CAV NAT 120.000 3.000
PD5 OAD CAV NAT 123.000 3.000
PD5 CAV NAT HNAT 120.000 3.000
PD5 CAV NAT CAX 120.000 3.000
PD5 HNAT NAT CAX 120.000 3.000
PD5 NAT CAX CAM 120.000 3.000
PD5 NAT CAX CAL 120.000 3.000
PD5 CAM CAX CAL 120.000 3.000
PD5 CAX CAM HAM 120.000 3.000
PD5 CAX CAM CAO 120.000 3.000
PD5 HAM CAM CAO 120.000 3.000
PD5 CAM CAO HAO 120.000 3.000
PD5 CAM CAO CAZ 120.000 3.000
PD5 HAO CAO CAZ 120.000 3.000
PD5 CAX CAL HAL 120.000 3.000
PD5 CAX CAL CAN 120.000 3.000
PD5 HAL CAL CAN 120.000 3.000
PD5 CAL CAN HAN 120.000 3.000
PD5 CAL CAN CAZ 120.000 3.000
PD5 HAN CAN CAZ 120.000 3.000
PD5 CAN CAZ CBB 120.000 3.000
PD5 CAN CAZ CAO 120.000 3.000
PD5 CBB CAZ CAO 120.000 3.000
PD5 CAZ CBB C5 126.000 3.000
PD5 CAZ CBB NAS 126.000 3.000
PD5 C5 CBB NAS 108.000 3.000
PD5 CBB C5 C4 108.000 3.000
PD5 CBB C5 C6 132.000 3.000
PD5 C4 C5 C6 120.000 3.000
PD5 CBB NAS NBF 108.000 3.000
PD5 NAS NBF CBE 108.000 3.000
PD5 NAS NBF C4 108.000 3.000
PD5 CBE NBF C4 126.000 3.000
PD5 NBF CBE HBE 109.470 3.000
PD5 NBF CBE CAB 109.500 3.000
PD5 NBF CBE CAA 109.500 3.000
PD5 HBE CBE CAB 108.340 3.000
PD5 HBE CBE CAA 108.340 3.000
PD5 CAB CBE CAA 111.000 3.000
PD5 CBE CAB HABB 109.470 3.000
PD5 CBE CAB HABA 109.470 3.000
PD5 CBE CAB HAB 109.470 3.000
PD5 HABB CAB HABA 109.470 3.000
PD5 HABB CAB HAB 109.470 3.000
PD5 HABA CAB HAB 109.470 3.000
PD5 CBE CAA HAAB 109.470 3.000
PD5 CBE CAA HAAA 109.470 3.000
PD5 CBE CAA HAA 109.470 3.000
PD5 HAAB CAA HAAA 109.470 3.000
PD5 HAAB CAA HAA 109.470 3.000
PD5 HAAA CAA HAA 109.470 3.000
PD5 NBF C4 N3 132.000 3.000
PD5 NBF C4 C5 108.000 3.000
PD5 N3 C4 C5 120.000 3.000
PD5 C4 N3 C2 120.000 3.000
PD5 N3 C2 H2 120.000 3.000
PD5 N3 C2 N1 120.000 3.000
PD5 H2 C2 N1 120.000 3.000
PD5 C2 N1 C6 120.000 3.000
PD5 N1 C6 NAC 120.000 3.000
PD5 N1 C6 C5 120.000 3.000
PD5 NAC C6 C5 120.000 3.000
PD5 C6 NAC HNAA 120.000 3.000
PD5 C6 NAC HNAC 120.000 3.000
PD5 HNAA NAC HNAC 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
PD5 var_1 FAE CBG CBA CAK 150.001 20.000 1
PD5 CONST_1 CBG CBA CAP CAY 180.000 0.000 0
PD5 CONST_2 CBG CBA CAK CAH 180.000 0.000 0
PD5 CONST_3 CBA CAK CAH CAJ 0.000 0.000 0
PD5 CONST_4 CAK CAH CAJ CAY 0.000 0.000 0
PD5 CONST_5 CAH CAJ CAY NAU 180.000 0.000 0
PD5 CONST_6 CAJ CAY CAP CBA 0.000 0.000 0
PD5 var_2 CAJ CAY NAU CAV -36.900 20.000 1
PD5 CONST_7 CAY NAU CAV NAT 180.000 0.000 0
PD5 CONST_8 NAU CAV NAT CAX 180.000 0.000 0
PD5 var_3 CAV NAT CAX CAL 144.041 20.000 1
PD5 CONST_9 NAT CAX CAM CAO 180.000 0.000 0
PD5 CONST_10 CAX CAM CAO CAZ 0.000 0.000 0
PD5 CONST_11 NAT CAX CAL CAN 180.000 0.000 0
PD5 CONST_12 CAX CAL CAN CAZ 0.000 0.000 0
PD5 CONST_13 CAL CAN CAZ CBB 180.000 0.000 0
PD5 CONST_14 CAN CAZ CAO CAM 0.000 0.000 0
PD5 var_4 CAN CAZ CBB NAS 43.625 20.000 1
PD5 CONST_15 CAZ CBB C5 C4 180.000 0.000 0
PD5 CONST_16 CBB C5 C6 N1 180.000 0.000 0
PD5 CONST_17 CAZ CBB NAS NBF 180.000 0.000 0
PD5 CONST_18 CBB NAS NBF C4 0.000 0.000 0
PD5 var_5 NAS NBF CBE CAA -59.957 20.000 1
PD5 var_6 NBF CBE CAB HAB -60.057 20.000 3
PD5 var_7 NBF CBE CAA HAA 60.013 20.000 3
PD5 CONST_19 NAS NBF C4 N3 180.000 0.000 0
PD5 CONST_20 NBF C4 C5 CBB 0.000 0.000 0
PD5 CONST_21 NBF C4 N3 C2 180.000 0.000 0
PD5 CONST_22 C4 N3 C2 N1 0.000 0.000 0
PD5 CONST_23 N3 C2 N1 C6 0.000 0.000 0
PD5 CONST_24 C2 N1 C6 NAC 180.000 0.000 0
PD5 CONST_25 N1 C6 NAC HNAC -165.336 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
PD5 chir_01 CBE CAA CAB NBF negativ
PD5 chir_02 CBG CBA FAF FAG 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
PD5 plan-1 C4 0.020
PD5 plan-1 C5 0.020
PD5 plan-1 N3 0.020
PD5 plan-1 NBF 0.020
PD5 plan-1 NAS 0.020
PD5 plan-1 CBB 0.020
PD5 plan-1 C6 0.020
PD5 plan-1 N1 0.020
PD5 plan-1 NAC 0.020
PD5 plan-1 C2 0.020
PD5 plan-1 CBE 0.020
PD5 plan-1 H2 0.020
PD5 plan-1 CAZ 0.020
PD5 plan-1 HNAA 0.020
PD5 plan-1 HNAC 0.020
PD5 plan-2 NAC 0.020
PD5 plan-2 C6 0.020
PD5 plan-2 HNAC 0.020
PD5 plan-2 HNAA 0.020
PD5 plan-3 CAZ 0.020
PD5 plan-3 CBB 0.020
PD5 plan-3 CAO 0.020
PD5 plan-3 CAN 0.020
PD5 plan-3 CAM 0.020
PD5 plan-3 CAL 0.020
PD5 plan-3 CAX 0.020
PD5 plan-3 HAO 0.020
PD5 plan-3 HAM 0.020
PD5 plan-3 HAN 0.020
PD5 plan-3 HAL 0.020
PD5 plan-3 NAT 0.020
PD5 plan-3 HNAT 0.020
PD5 plan-4 NAT 0.020
PD5 plan-4 CAX 0.020
PD5 plan-4 CAV 0.020
PD5 plan-4 HNAT 0.020
PD5 plan-5 CAV 0.020
PD5 plan-5 NAT 0.020
PD5 plan-5 OAD 0.020
PD5 plan-5 NAU 0.020
PD5 plan-5 HNAT 0.020
PD5 plan-5 HNAU 0.020
PD5 plan-6 NAU 0.020
PD5 plan-6 CAV 0.020
PD5 plan-6 CAY 0.020
PD5 plan-6 HNAU 0.020
PD5 plan-7 CAY 0.020
PD5 plan-7 NAU 0.020
PD5 plan-7 CAP 0.020
PD5 plan-7 CAJ 0.020
PD5 plan-7 CAH 0.020
PD5 plan-7 CAK 0.020
PD5 plan-7 CBA 0.020
PD5 plan-7 HAP 0.020
PD5 plan-7 HAJ 0.020
PD5 plan-7 HAH 0.020
PD5 plan-7 HAK 0.020
PD5 plan-7 CBG 0.020
PD5 plan-7 HNAU 0.020
# ------------------------------------------------------
|
