5LL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.22Å | 1.24Å | |
| N3 | C2 | sing | 1.34Å | 1.34Å | |
| N3 | C4 | sing | 1.35Å | 1.35Å | |
| C2 | N1 | sing | 1.34Å | 1.31Å | |
| O4 | C4 | doub | 1.22Å | 1.32Å | |
| C4 | C5 | sing | 1.47Å | 1.38Å | |
| N1 | C6 | sing | 1.35Å | 1.32Å | |
| C6 | C5 | sing | 1.47Å | 1.46Å | |
| C6 | O6 | doub | 1.22Å | 1.26Å | |
| C5 | CAH | doub | 1.40Å | 1.51Å | |
| CAH | CAG | sing | 1.39Å | 1.45Å | |
| CAF | CAG | doub | 1.38Å | 1.30Å | |
| CAF | CAE | sing | 1.41Å | 1.38Å | |
| CAA | CAE | doub | 1.39Å | 1.37Å | Aromatic |
| CAA | CAB | sing | 1.40Å | 1.40Å | Aromatic |
| CAE | OAD | sing | 1.35Å | 1.28Å | Aromatic |
| CAB | CAC | doub | 1.35Å | 1.37Å | Aromatic |
| OAD | CAC | sing | 1.34Å | 1.40Å | Aromatic |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| CAA | H4 | sing | 1.08Å | 1.08Å | |
| CAB | H5 | sing | 1.08Å | 1.08Å | |
| CAC | H6 | sing | 1.08Å | 1.08Å | |
| CAF | H7 | sing | 1.08Å | 1.08Å | |
| CAG | H9 | sing | 1.08Å | 1.08Å | |
| CAH | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | N3 | 113.9° | 118.3° |
| O2 | C2 | N1 | 124.9° | 118.3° |
| C2 | N3 | C4 | 119.3° | 121.5° |
| N3 | C2 | N1 | 120.8° | 123.4° |
| C2 | N3 | H3 | 120.4° | 119.2° |
| N3 | C4 | O4 | 117.7° | 120.9° |
| N3 | C4 | C5 | 122.7° | 118.3° |
| C4 | N3 | H3 | 120.3° | 119.3° |
| C2 | N1 | C6 | 122.4° | 121.5° |
| C2 | N1 | H2 | 118.8° | 119.3° |
| O4 | C4 | C5 | 119.3° | 120.8° |
| C4 | C5 | C6 | 113.7° | 117.1° |
| C4 | C5 | CAH | 118.6° | 121.5° |
| N1 | C6 | C5 | 119.7° | 118.2° |
| N1 | C6 | O6 | 120.0° | 120.9° |
| C6 | N1 | H2 | 118.8° | 119.2° |
| C5 | C6 | O6 | 120.2° | 120.9° |
| C6 | C5 | CAH | 125.6° | 121.4° |
| C5 | CAH | CAG | 117.7° | 120.0° |
| C5 | CAH | H11 | 121.1° | 120.0° |
| CAH | CAG | CAF | 103.2° | 120.0° |
| CAH | CAG | H9 | 128.4° | 120.0° |
| CAG | CAH | H11 | 121.2° | 120.0° |
| CAG | CAF | CAE | 124.6° | 120.0° |
| CAG | CAF | H7 | 117.7° | 120.0° |
| CAF | CAG | H9 | 128.4° | 120.0° |
| CAF | CAE | CAA | 119.6° | 126.2° |
| CAF | CAE | OAD | 122.9° | 126.1° |
| CAE | CAF | H7 | 117.7° | 120.0° |
| CAE | CAA | CAB | 103.8° | 106.5° |
| CAA | CAE | OAD | 116.2° | 107.7° |
| CAE | CAA | H4 | 128.1° | 126.7° |
| CAA | CAB | CAC | 105.3° | 107.3° |
| CAB | CAA | H4 | 128.1° | 126.8° |
| CAA | CAB | H5 | 127.3° | 126.4° |
| CAE | OAD | CAC | 102.4° | 109.4° |
| CAB | CAC | OAD | 111.5° | 109.1° |
| CAC | CAB | H5 | 127.4° | 126.3° |
| CAB | CAC | H6 | 124.2° | 125.4° |
| OAD | CAC | H6 | 124.2° | 125.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | N3 | N1 | 172.9° | 179.9° |
| O2 | C2 | N3 | C4 | 165.1° | 180.0° |
| O2 | C2 | N1 | C6 | 175.2° | 180.0° |
| O2 | C2 | N1 | H2 | 4.8° | 0.1° |
| O2 | C2 | N3 | H3 | 14.9° | 0.1° |
| C2 | N3 | C4 | H3 | 180.0° | 179.9° |
| C2 | N3 | C4 | O4 | 172.5° | 179.8° |
| C2 | N3 | C4 | C5 | 13.5° | 0.0° |
| N3 | C2 | N1 | C6 | 3.1° | 0.1° |
| N3 | C2 | N1 | H2 | 176.9° | 180.0° |
| C4 | N3 | C2 | N1 | 7.8° | 0.1° |
| N3 | C4 | O4 | C5 | 174.3° | 179.7° |
| N3 | C4 | C5 | C6 | 7.9° | 0.0° |
| N3 | C4 | C5 | CAH | 172.2° | 180.0° |
| C2 | N1 | C6 | H2 | 180.0° | 179.9° |
| C2 | N1 | C6 | C5 | 8.4° | 0.1° |
| C2 | N1 | C6 | O6 | 174.2° | 180.0° |
| N1 | C2 | N3 | H3 | 172.1° | 179.9° |
| O4 | C4 | C5 | C6 | 178.2° | 179.7° |
| O4 | C4 | C5 | CAH | 13.9° | 0.2° |
| O4 | C4 | N3 | H3 | 7.5° | 0.3° |
| C4 | C5 | C6 | N1 | 2.9° | 0.0° |
| C4 | C5 | C6 | CAH | 163.0° | 180.0° |
| C4 | C5 | C6 | O6 | 179.7° | 180.0° |
| C4 | C5 | CAH | CAG | 136.6° | 170.7° |
| C5 | C4 | N3 | H3 | 166.5° | 180.0° |
| C4 | C5 | CAH | H11 | 43.4° | 9.4° |
| N1 | C6 | C5 | O6 | 177.4° | 180.0° |
| N1 | C6 | C5 | CAH | 160.1° | 180.0° |
| C6 | C5 | CAH | CAG | 61.1° | 9.2° |
| C5 | C6 | N1 | H2 | 171.6° | 179.9° |
| C6 | C5 | CAH | H11 | 118.9° | 170.7° |
| O6 | C6 | C5 | CAH | 17.3° | 0.0° |
| O6 | C6 | N1 | H2 | 5.8° | 0.1° |
| C5 | CAH | CAG | H11 | 180.0° | 179.9° |
| C5 | CAH | CAG | CAF | 123.4° | 174.6° |
| C5 | CAH | CAG | H9 | 56.6° | 5.5° |
| CAH | CAG | CAF | H9 | 180.0° | 179.9° |
| CAH | CAG | CAF | CAE | 178.5° | 180.0° |
| CAH | CAG | CAF | H7 | 1.6° | 0.1° |
| CAG | CAF | CAE | H7 | 180.0° | 179.9° |
| CAG | CAF | CAE | CAA | 180.0° | 180.0° |
| CAG | CAF | CAE | OAD | 13.4° | 0.2° |
| CAF | CAG | CAH | H11 | 56.6° | 5.3° |
| CAF | CAE | CAA | OAD | 167.5° | 179.9° |
| CAF | CAE | CAA | CAB | 177.0° | 179.9° |
| CAF | CAE | OAD | CAC | 175.2° | 179.9° |
| CAF | CAE | CAA | H4 | 3.0° | 0.2° |
| CAE | CAF | CAG | H9 | 1.6° | 0.1° |
| CAE | CAA | CAB | H4 | 180.0° | 179.7° |
| CAE | CAA | CAB | CAC | 6.2° | 0.0° |
| CAA | CAE | OAD | CAC | 8.1° | 0.0° |
| CAE | CAA | CAB | H5 | 173.8° | 180.0° |
| CAA | CAE | CAF | H7 | 0.0° | 0.1° |
| CAB | CAA | CAE | OAD | 9.5° | 0.0° |
| CAA | CAB | CAC | H5 | 180.0° | 180.0° |
| CAA | CAB | CAC | OAD | 2.0° | 0.0° |
| CAA | CAB | CAC | H6 | 178.0° | 179.9° |
| CAE | OAD | CAC | CAB | 3.5° | 0.0° |
| OAD | CAE | CAA | H4 | 170.5° | 179.7° |
| CAE | OAD | CAC | H6 | 176.5° | 179.9° |
| OAD | CAE | CAF | H7 | 166.6° | 180.0° |
| CAB | CAC | OAD | H6 | 180.0° | 179.9° |
| CAC | CAB | CAA | H4 | 173.8° | 179.7° |
| OAD | CAC | CAB | H5 | 178.1° | 180.0° |
| H4 | CAA | CAB | H5 | 6.2° | 0.3° |
| H5 | CAB | CAC | H6 | 1.9° | 0.1° |
| H7 | CAF | CAG | H9 | 178.4° | 180.0° |
| H9 | CAG | CAH | H11 | 123.4° | 174.6° |
