5BS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | NBA | sing | 1.39Å | 1.32Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | NAZ | sing | 1.40Å | 1.33Å | |
| C6 | N1 | doub | 1.33Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| CAA | NAZ | sing | 1.46Å | 1.48Å | |
| NAZ | CAU | sing | 1.35Å | 1.33Å | |
| CAU | OAD | doub | 1.22Å | 1.22Å | |
| CAU | CAY | sing | 1.42Å | 1.33Å | |
| CAY | SAQ | sing | 1.76Å | 1.61Å | Aromatic |
| CAY | CAW | doub | 1.38Å | 1.33Å | Aromatic |
| SAQ | CAG | sing | 1.70Å | 1.62Å | Aromatic |
| CAG | CAL | doub | 1.33Å | 1.33Å | Aromatic |
| CAL | CAW | sing | 1.39Å | 1.34Å | Aromatic |
| CAW | NBA | sing | 1.41Å | 1.34Å | |
| NBA | CAB | sing | 1.47Å | 1.47Å | |
| C2 | NAP | sing | 1.39Å | 1.32Å | |
| NAP | CAR | sing | 1.40Å | 1.33Å | |
| CAR | CAH | doub | 1.39Å | 1.38Å | Aromatic |
| CAR | CAI | sing | 1.39Å | 1.38Å | Aromatic |
| CAH | CAJ | sing | 1.38Å | 1.38Å | Aromatic |
| CAJ | CAT | doub | 1.38Å | 1.38Å | Aromatic |
| CAT | SBB | sing | 1.76Å | 1.74Å | |
| CAT | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| SBB | OAE | doub | 1.42Å | 1.53Å | |
| SBB | OAF | doub | 1.42Å | 1.53Å | |
| SBB | NAC | sing | 1.66Å | 1.63Å | |
| CAK | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.08Å | 1.08Å | |
| CAL | H8 | sing | 1.08Å | 1.08Å | |
| CAB | H9 | sing | 1.09Å | 1.10Å | |
| CAB | H10 | sing | 1.09Å | 1.10Å | |
| CAB | H11 | sing | 1.09Å | 1.10Å | |
| NAP | H12 | sing | 0.97Å | 1.00Å | |
| CAH | H13 | sing | 1.08Å | 1.08Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| NAC | H15 | sing | 0.97Å | 1.00Å | |
| NAC | H16 | sing | 0.97Å | 1.00Å | |
| CAK | H17 | sing | 1.08Å | 1.08Å | |
| CAI | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N3 | 121.1° | 118.9° |
| C5 | C4 | NBA | 125.7° | 128.7° |
| C4 | C5 | C6 | 119.1° | 118.9° |
| C4 | C5 | NAZ | 129.0° | 128.4° |
| N3 | C4 | NBA | 113.2° | 112.4° |
| C4 | N3 | C2 | 120.0° | 120.3° |
| C4 | NBA | CAW | 122.1° | 129.0° |
| C4 | NBA | CAB | 118.1° | 115.5° |
| C6 | C5 | NAZ | 111.8° | 112.6° |
| C5 | C6 | N1 | 117.8° | 118.8° |
| C5 | C6 | H1 | 121.1° | 120.6° |
| C5 | NAZ | CAA | 117.2° | 115.9° |
| C5 | NAZ | CAU | 125.4° | 128.2° |
| C6 | N1 | C2 | 121.2° | 121.0° |
| N1 | C6 | H1 | 121.1° | 120.6° |
| N1 | C2 | N3 | 120.8° | 122.0° |
| N1 | C2 | NAP | 116.2° | 119.0° |
| N3 | C2 | NAP | 123.0° | 119.0° |
| CAA | NAZ | CAU | 117.5° | 115.8° |
| NAZ | CAA | H2 | 109.5° | 109.5° |
| NAZ | CAA | H3 | 109.5° | 109.5° |
| NAZ | CAA | H4 | 109.4° | 109.4° |
| NAZ | CAU | OAD | 115.5° | 115.2° |
| NAZ | CAU | CAY | 126.2° | 129.6° |
| OAD | CAU | CAY | 118.3° | 115.2° |
| CAU | CAY | SAQ | 122.3° | 122.0° |
| CAU | CAY | CAW | 129.6° | 128.9° |
| SAQ | CAY | CAW | 108.1° | 109.1° |
| CAY | SAQ | CAG | 97.1° | 91.8° |
| CAY | CAW | CAL | 113.3° | 112.2° |
| CAY | CAW | NBA | 126.6° | 127.2° |
| SAQ | CAG | CAL | 107.0° | 111.2° |
| SAQ | CAG | H7 | 126.5° | 124.4° |
| CAG | CAL | CAW | 114.5° | 115.7° |
| CAL | CAG | H7 | 126.5° | 124.4° |
| CAG | CAL | H8 | 122.8° | 122.2° |
| CAL | CAW | NBA | 120.1° | 120.7° |
| CAW | CAL | H8 | 122.7° | 122.1° |
| CAW | NBA | CAB | 119.8° | 115.5° |
| NBA | CAB | H9 | 109.5° | 109.4° |
| NBA | CAB | H10 | 109.4° | 109.5° |
| NBA | CAB | H11 | 109.5° | 109.4° |
| C2 | NAP | CAR | 122.4° | 120.0° |
| C2 | NAP | H12 | 118.8° | 120.0° |
| NAP | CAR | CAH | 116.9° | 120.1° |
| NAP | CAR | CAI | 123.6° | 120.1° |
| CAR | NAP | H12 | 118.8° | 120.0° |
| CAH | CAR | CAI | 119.5° | 119.9° |
| CAR | CAH | CAJ | 120.9° | 119.9° |
| CAR | CAH | H13 | 119.6° | 120.0° |
| CAR | CAI | CAK | 119.7° | 119.9° |
| CAR | CAI | H18 | 120.2° | 120.1° |
| CAH | CAJ | CAT | 120.2° | 120.1° |
| CAJ | CAH | H13 | 119.5° | 120.1° |
| CAH | CAJ | H14 | 119.9° | 119.9° |
| CAJ | CAT | SBB | 118.6° | 119.9° |
| CAJ | CAT | CAK | 119.2° | 120.1° |
| CAT | CAJ | H14 | 119.9° | 120.0° |
| SBB | CAT | CAK | 122.2° | 119.9° |
| CAT | SBB | OAE | 109.9° | 106.4° |
| CAT | SBB | OAF | 108.9° | 106.4° |
| CAT | SBB | NAC | 109.6° | 107.2° |
| CAT | CAK | CAI | 120.6° | 120.1° |
| CAT | CAK | H17 | 119.7° | 120.0° |
| OAE | SBB | OAF | 109.5° | 123.2° |
| OAE | SBB | NAC | 109.4° | 106.4° |
| OAF | SBB | NAC | 109.5° | 106.4° |
| SBB | NAC | H15 | 109.5° | 120.0° |
| SBB | NAC | H16 | 109.5° | 120.0° |
| CAI | CAK | H17 | 119.7° | 119.9° |
| CAK | CAI | H18 | 120.2° | 120.0° |
| H2 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H4 | 109.5° | 109.5° |
| H3 | CAA | H4 | 109.5° | 109.5° |
| H9 | CAB | H10 | 109.5° | 109.5° |
| H9 | CAB | H11 | 109.5° | 109.5° |
| H10 | CAB | H11 | 109.5° | 109.5° |
| H15 | NAC | H16 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N3 | NBA | 178.9° | 179.7° |
| C4 | C5 | C6 | NAZ | 179.6° | 180.0° |
| C4 | C5 | C6 | N1 | 0.0° | 0.0° |
| C5 | C4 | N3 | C2 | 0.3° | 0.0° |
| C4 | C5 | NAZ | CAA | 158.4° | 180.0° |
| C4 | C5 | NAZ | CAU | 23.3° | 0.1° |
| C5 | C4 | NBA | CAW | 38.1° | 0.8° |
| C5 | C4 | NBA | CAB | 142.7° | 180.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.3° | 0.0° |
| N3 | C4 | C5 | NAZ | 179.3° | 180.0° |
| C4 | N3 | C2 | N1 | 0.2° | 0.0° |
| N3 | C4 | NBA | CAW | 140.7° | 179.5° |
| N3 | C4 | NBA | CAB | 38.5° | 0.3° |
| C4 | N3 | C2 | NAP | 179.8° | 180.0° |
| NBA | C4 | C5 | C6 | 179.0° | 179.7° |
| NBA | C4 | C5 | NAZ | 0.5° | 0.3° |
| NBA | C4 | N3 | C2 | 179.3° | 179.8° |
| C4 | NBA | CAW | CAY | 37.5° | 0.9° |
| C4 | NBA | CAW | CAL | 140.7° | 179.6° |
| C4 | NBA | CAW | CAB | 179.2° | 179.2° |
| C4 | NBA | CAB | H9 | 180.0° | 0.0° |
| C4 | NBA | CAB | H10 | 60.0° | 120.0° |
| C4 | NBA | CAB | H11 | 60.0° | 120.0° |
| C5 | C6 | N1 | H1 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.2° | 0.1° |
| C6 | C5 | NAZ | CAA | 22.0° | 0.1° |
| C6 | C5 | NAZ | CAU | 156.2° | 180.0° |
| NAZ | C5 | C6 | N1 | 179.6° | 180.0° |
| C5 | NAZ | CAA | CAU | 178.4° | 179.9° |
| C5 | NAZ | CAU | OAD | 179.0° | 180.0° |
| C5 | NAZ | CAU | CAY | 1.4° | 0.1° |
| NAZ | C5 | C6 | H1 | 0.4° | 0.0° |
| C5 | NAZ | CAA | H2 | 180.0° | 59.4° |
| C5 | NAZ | CAA | H3 | 60.0° | 179.4° |
| C5 | NAZ | CAA | H4 | 60.0° | 60.6° |
| C6 | N1 | C2 | N3 | 0.1° | 0.0° |
| C6 | N1 | C2 | NAP | 179.9° | 180.0° |
| N1 | C2 | N3 | NAP | 180.0° | 180.0° |
| N1 | C2 | NAP | CAR | 176.0° | 5.4° |
| C2 | N1 | C6 | H1 | 179.8° | 180.0° |
| N1 | C2 | NAP | H12 | 4.0° | 174.6° |
| N3 | C2 | NAP | CAR | 4.0° | 174.6° |
| N3 | C2 | NAP | H12 | 176.0° | 5.4° |
| CAA | NAZ | CAU | OAD | 0.8° | 0.1° |
| CAA | NAZ | CAU | CAY | 179.6° | 180.0° |
| NAZ | CAA | H2 | H3 | 120.0° | 120.0° |
| NAZ | CAA | H2 | H4 | 120.0° | 120.0° |
| NAZ | CAA | H3 | H4 | 120.0° | 119.9° |
| NAZ | CAU | OAD | CAY | 179.6° | 179.9° |
| NAZ | CAU | CAY | SAQ | 158.5° | 180.0° |
| NAZ | CAU | CAY | CAW | 22.2° | 0.1° |
| CAU | NAZ | CAA | H2 | 1.6° | 120.5° |
| CAU | NAZ | CAA | H3 | 118.4° | 0.5° |
| CAU | NAZ | CAA | H4 | 121.6° | 119.5° |
| OAD | CAU | CAY | SAQ | 21.9° | 0.1° |
| OAD | CAU | CAY | CAW | 157.3° | 180.0° |
| CAU | CAY | SAQ | CAW | 179.4° | 179.9° |
| CAU | CAY | SAQ | CAG | 179.8° | 179.9° |
| CAU | CAY | CAW | CAL | 179.9° | 179.9° |
| CAU | CAY | CAW | NBA | 1.7° | 0.5° |
| CAY | SAQ | CAG | CAL | 0.0° | 0.0° |
| SAQ | CAY | CAW | CAL | 0.8° | 0.0° |
| SAQ | CAY | CAW | NBA | 179.0° | 179.6° |
| CAY | SAQ | CAG | H7 | 180.0° | 179.9° |
| CAW | CAY | SAQ | CAG | 0.4° | 0.0° |
| CAY | CAW | CAL | CAG | 0.8° | 0.0° |
| CAY | CAW | CAL | NBA | 178.4° | 179.6° |
| CAY | CAW | NBA | CAB | 143.3° | 179.9° |
| CAY | CAW | CAL | H8 | 179.2° | 180.0° |
| SAQ | CAG | CAL | H7 | 180.0° | 179.9° |
| SAQ | CAG | CAL | CAW | 0.4° | 0.0° |
| SAQ | CAG | CAL | H8 | 179.6° | 180.0° |
| CAG | CAL | CAW | H8 | 180.0° | 180.0° |
| CAG | CAL | CAW | NBA | 179.2° | 179.7° |
| CAL | CAW | NBA | CAB | 38.5° | 0.4° |
| CAW | CAL | CAG | H7 | 179.6° | 179.9° |
| NBA | CAW | CAL | H8 | 0.9° | 0.3° |
| CAW | NBA | CAB | H9 | 0.8° | 179.3° |
| CAW | NBA | CAB | H10 | 120.8° | 60.7° |
| CAW | NBA | CAB | H11 | 119.2° | 59.3° |
| NBA | CAB | H9 | H10 | 120.0° | 120.0° |
| NBA | CAB | H9 | H11 | 120.0° | 120.0° |
| NBA | CAB | H10 | H11 | 120.0° | 119.9° |
| C2 | NAP | CAR | H12 | 180.0° | 180.0° |
| C2 | NAP | CAR | CAH | 176.1° | 145.5° |
| C2 | NAP | CAR | CAI | 4.3° | 34.7° |
| NAP | CAR | CAH | CAI | 179.6° | 179.8° |
| NAP | CAR | CAH | CAJ | 179.7° | 179.9° |
| NAP | CAR | CAI | CAK | 179.9° | 179.7° |
| NAP | CAR | CAH | H13 | 0.3° | 0.0° |
| NAP | CAR | CAI | H18 | 0.1° | 0.1° |
| CAR | CAH | CAJ | H13 | 180.0° | 179.9° |
| CAR | CAH | CAJ | CAT | 0.1° | 0.0° |
| CAH | CAR | CAI | CAK | 0.3° | 0.5° |
| CAH | CAR | NAP | H12 | 3.9° | 34.5° |
| CAR | CAH | CAJ | H14 | 179.9° | 180.0° |
| CAH | CAR | CAI | H18 | 179.7° | 179.7° |
| CAI | CAR | CAH | CAJ | 0.1° | 0.2° |
| CAR | CAI | CAK | CAT | 0.3° | 0.5° |
| CAR | CAI | CAK | H18 | 180.0° | 179.8° |
| CAI | CAR | NAP | H12 | 175.7° | 145.3° |
| CAI | CAR | CAH | H13 | 179.9° | 179.8° |
| CAR | CAI | CAK | H17 | 179.7° | 179.7° |
| CAH | CAJ | CAT | H14 | 180.0° | 180.0° |
| CAH | CAJ | CAT | SBB | 179.7° | 180.0° |
| CAH | CAJ | CAT | CAK | 0.1° | 0.0° |
| CAJ | CAT | SBB | CAK | 179.8° | 180.0° |
| CAJ | CAT | SBB | OAE | 133.3° | 156.5° |
| CAJ | CAT | SBB | OAF | 13.4° | 23.5° |
| CAJ | CAT | SBB | NAC | 106.4° | 90.0° |
| CAJ | CAT | CAK | CAI | 0.1° | 0.2° |
| CAT | CAJ | CAH | H13 | 179.9° | 180.0° |
| CAJ | CAT | CAK | H17 | 179.9° | 179.9° |
| CAT | SBB | OAE | OAF | 119.6° | 123.0° |
| CAT | SBB | OAE | NAC | 120.4° | 114.1° |
| CAT | SBB | OAF | NAC | 119.8° | 114.1° |
| SBB | CAT | CAK | CAI | 179.9° | 179.7° |
| SBB | CAT | CAJ | H14 | 0.3° | 0.1° |
| CAT | SBB | NAC | H15 | 180.0° | 0.0° |
| CAT | SBB | NAC | H16 | 60.0° | 180.0° |
| SBB | CAT | CAK | H17 | 0.1° | 0.1° |
| CAK | CAT | SBB | OAE | 46.9° | 23.6° |
| CAK | CAT | SBB | OAF | 166.8° | 156.5° |
| CAK | CAT | SBB | NAC | 73.4° | 89.9° |
| CAT | CAK | CAI | H17 | 180.0° | 179.8° |
| CAK | CAT | CAJ | H14 | 179.9° | 180.0° |
| CAT | CAK | CAI | H18 | 179.7° | 179.7° |
| OAE | SBB | OAF | NAC | 120.0° | 122.9° |
| OAE | SBB | NAC | H15 | 59.4° | 113.6° |
| OAE | SBB | NAC | H16 | 179.4° | 66.5° |
| OAF | SBB | NAC | H15 | 60.6° | 113.5° |
| OAF | SBB | NAC | H16 | 59.4° | 66.4° |
| SBB | NAC | H15 | H16 | 120.0° | 180.0° |
| H2 | CAA | H3 | H4 | 120.0° | 120.0° |
| H7 | CAG | CAL | H8 | 0.4° | 0.1° |
| H9 | CAB | H10 | H11 | 120.0° | 120.1° |
| H13 | CAH | CAJ | H14 | 0.1° | 0.0° |
| H17 | CAK | CAI | H18 | 0.3° | 0.1° |
