X0T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | N3 | sing | 1.46Å | 1.48Å | |
| N3 | C2 | sing | 1.35Å | 1.40Å | |
| N3 | C4 | sing | 1.39Å | 1.40Å | |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| C2 | N1 | sing | 1.34Å | 1.40Å | |
| N1 | CAA | sing | 1.47Å | 1.48Å | |
| N1 | C6 | sing | 1.35Å | 1.40Å | |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| C6 | C5 | sing | 1.41Å | 1.39Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.33Å | Aromatic |
| C4 | N9 | sing | 1.34Å | 1.33Å | Aromatic |
| N9 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | N7 | sing | 1.35Å | 1.33Å | Aromatic |
| N7 | CAI | sing | 1.47Å | 1.47Å | |
| CAI | CAO | sing | 1.53Å | 1.53Å | |
| CAO | OAF | sing | 1.43Å | 1.43Å | |
| CAO | CAH | sing | 1.53Å | 1.53Å | |
| CAH | OAE | sing | 1.43Å | 1.43Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| CAI | HAI1 | sing | 1.09Å | 1.10Å | |
| CAI | HAI2 | sing | 1.09Å | 1.10Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| OAF | HAF | sing | 0.97Å | 0.95Å | |
| CAH | HAH1 | sing | 1.09Å | 1.10Å | |
| CAH | HAH2 | sing | 1.09Å | 1.10Å | |
| OAE | HAE | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | N3 | C2 | 120.4° | 120.0° |
| CAB | N3 | C4 | 119.9° | 119.9° |
| N3 | CAB | HAB1 | 109.5° | 109.5° |
| N3 | CAB | HAB2 | 109.5° | 109.5° |
| N3 | CAB | HAB3 | 109.5° | 109.5° |
| C2 | N3 | C4 | 119.8° | 120.1° |
| N3 | C2 | O2 | 120.3° | 119.1° |
| N3 | C2 | N1 | 119.9° | 121.7° |
| N3 | C4 | C5 | 119.9° | 118.8° |
| N3 | C4 | N9 | 132.7° | 133.9° |
| O2 | C2 | N1 | 119.8° | 119.2° |
| C2 | N1 | CAA | 119.9° | 119.5° |
| C2 | N1 | C6 | 120.0° | 121.0° |
| CAA | N1 | C6 | 120.1° | 119.5° |
| N1 | CAA | HAA1 | 109.5° | 109.5° |
| N1 | CAA | HAA2 | 109.5° | 109.5° |
| N1 | CAA | HAA3 | 109.5° | 109.4° |
| N1 | C6 | O6 | 120.2° | 120.4° |
| N1 | C6 | C5 | 119.8° | 119.2° |
| O6 | C6 | C5 | 120.0° | 120.4° |
| C6 | C5 | C4 | 120.7° | 119.1° |
| C6 | C5 | N7 | 133.4° | 134.6° |
| C4 | C5 | N7 | 105.9° | 106.2° |
| C5 | C4 | N9 | 107.4° | 107.2° |
| C5 | N7 | C8 | 109.9° | 107.0° |
| C5 | N7 | CAI | 124.5° | 126.5° |
| C4 | N9 | C8 | 108.8° | 109.8° |
| N9 | C8 | N7 | 107.9° | 109.7° |
| N9 | C8 | H8 | 126.1° | 125.1° |
| C8 | N7 | CAI | 125.5° | 126.5° |
| N7 | C8 | H8 | 126.0° | 125.2° |
| N7 | CAI | CAO | 111.2° | 109.5° |
| N7 | CAI | HAI1 | 108.9° | 109.4° |
| N7 | CAI | HAI2 | 108.5° | 109.5° |
| CAI | CAO | OAF | 108.3° | 109.5° |
| CAI | CAO | CAH | 109.4° | 109.5° |
| CAO | CAI | HAI1 | 108.9° | 109.5° |
| CAO | CAI | HAI2 | 108.5° | 109.5° |
| CAI | CAO | HAO | 110.0° | 109.5° |
| OAF | CAO | CAH | 108.8° | 109.4° |
| OAF | CAO | HAO | 110.7° | 109.5° |
| CAO | OAF | HAF | 109.5° | 114.0° |
| CAO | CAH | OAE | 108.9° | 109.5° |
| CAH | CAO | HAO | 109.6° | 109.5° |
| CAO | CAH | HAH1 | 109.6° | 109.4° |
| CAO | CAH | HAH2 | 109.8° | 109.5° |
| OAE | CAH | HAH1 | 109.7° | 109.4° |
| OAE | CAH | HAH2 | 109.8° | 109.5° |
| CAH | OAE | HAE | 109.5° | 114.0° |
| HAB1 | CAB | HAB2 | 109.5° | 109.5° |
| HAB1 | CAB | HAB3 | 109.4° | 109.5° |
| HAB2 | CAB | HAB3 | 109.5° | 109.4° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.4° | 109.4° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
| HAI1 | CAI | HAI2 | 110.8° | 109.4° |
| HAH1 | CAH | HAH2 | 109.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | N3 | C2 | C4 | 179.5° | 179.8° |
| CAB | N3 | C2 | O2 | 1.1° | 0.0° |
| CAB | N3 | C2 | N1 | 179.6° | 180.0° |
| CAB | N3 | C4 | C5 | 179.3° | 179.8° |
| CAB | N3 | C4 | N9 | 1.1° | 0.1° |
| N3 | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| N3 | CAB | HAB1 | HAB3 | 120.0° | 120.0° |
| N3 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| N3 | C2 | O2 | N1 | 178.5° | 179.9° |
| N3 | C2 | N1 | CAA | 179.4° | 180.0° |
| N3 | C2 | N1 | C6 | 0.4° | 0.0° |
| C2 | N3 | C4 | C5 | 0.2° | 0.4° |
| C2 | N3 | C4 | N9 | 178.4° | 179.7° |
| C2 | N3 | CAB | HAB1 | 82.5° | 0.0° |
| C2 | N3 | CAB | HAB2 | 157.5° | 120.0° |
| C2 | N3 | CAB | HAB3 | 37.5° | 120.0° |
| C4 | N3 | C2 | O2 | 178.4° | 179.7° |
| C4 | N3 | C2 | N1 | 0.2° | 0.2° |
| N3 | C4 | C5 | C6 | 0.3° | 0.5° |
| N3 | C4 | C5 | N9 | 178.6° | 179.9° |
| N3 | C4 | C5 | N7 | 178.1° | 179.8° |
| N3 | C4 | N9 | C8 | 178.0° | 179.9° |
| C4 | N3 | CAB | HAB1 | 98.1° | 179.8° |
| C4 | N3 | CAB | HAB2 | 21.9° | 60.2° |
| C4 | N3 | CAB | HAB3 | 142.0° | 59.8° |
| O2 | C2 | N1 | CAA | 2.1° | 0.0° |
| O2 | C2 | N1 | C6 | 178.2° | 179.9° |
| C2 | N1 | CAA | C6 | 179.8° | 180.0° |
| C2 | N1 | C6 | O6 | 179.3° | 180.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.1° |
| C2 | N1 | CAA | HAA1 | 98.8° | 0.0° |
| C2 | N1 | CAA | HAA2 | 141.1° | 120.0° |
| C2 | N1 | CAA | HAA3 | 21.2° | 120.0° |
| CAA | N1 | C6 | O6 | 1.0° | 0.0° |
| CAA | N1 | C6 | C5 | 179.5° | 180.0° |
| N1 | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| N1 | CAA | HAA1 | HAA3 | 120.0° | 119.9° |
| N1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| N1 | C6 | O6 | C5 | 179.5° | 180.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.3° |
| N1 | C6 | C5 | N7 | 177.8° | 180.0° |
| C6 | N1 | CAA | HAA1 | 81.4° | 180.0° |
| C6 | N1 | CAA | HAA2 | 38.6° | 60.0° |
| C6 | N1 | CAA | HAA3 | 158.6° | 60.1° |
| O6 | C6 | C5 | C4 | 179.6° | 179.8° |
| O6 | C6 | C5 | N7 | 1.7° | 0.1° |
| C6 | C5 | C4 | N7 | 178.4° | 179.8° |
| C6 | C5 | C4 | N9 | 179.0° | 179.6° |
| C6 | C5 | N7 | C8 | 178.6° | 179.3° |
| C6 | C5 | N7 | CAI | 4.3° | 0.1° |
| C5 | C4 | N9 | C8 | 0.4° | 0.1° |
| C4 | C5 | N7 | C8 | 0.4° | 0.4° |
| C4 | C5 | N7 | CAI | 177.5° | 179.8° |
| N7 | C5 | C4 | N9 | 0.5° | 0.2° |
| C5 | N7 | C8 | N9 | 0.2° | 0.5° |
| C5 | N7 | C8 | CAI | 177.1° | 179.4° |
| C5 | N7 | CAI | CAO | 167.6° | 85.1° |
| C5 | N7 | C8 | H8 | 179.8° | 179.9° |
| C5 | N7 | CAI | HAI1 | 47.6° | 155.0° |
| C5 | N7 | CAI | HAI2 | 73.1° | 35.0° |
| C4 | N9 | C8 | N7 | 0.1° | 0.4° |
| C4 | N9 | C8 | H8 | 179.9° | 180.0° |
| N9 | C8 | N7 | H8 | 180.0° | 179.6° |
| N9 | C8 | N7 | CAI | 177.3° | 179.9° |
| C8 | N7 | CAI | CAO | 9.0° | 94.2° |
| C8 | N7 | CAI | HAI1 | 129.1° | 25.7° |
| C8 | N7 | CAI | HAI2 | 110.2° | 145.7° |
| N7 | CAI | CAO | HAI1 | 120.0° | 119.9° |
| N7 | CAI | CAO | HAI2 | 119.3° | 120.1° |
| N7 | CAI | CAO | OAF | 71.1° | 65.1° |
| N7 | CAI | CAO | CAH | 170.4° | 175.0° |
| CAI | N7 | C8 | H8 | 2.7° | 0.5° |
| N7 | CAI | HAI1 | HAI2 | 119.3° | 120.0° |
| N7 | CAI | CAO | HAO | 50.0° | 54.9° |
| CAI | CAO | OAF | CAH | 118.9° | 120.0° |
| CAI | CAO | OAF | HAO | 120.7° | 120.0° |
| CAI | CAO | CAH | HAO | 120.7° | 120.0° |
| CAI | CAO | CAH | OAE | 170.6° | 175.0° |
| CAO | CAI | HAI1 | HAI2 | 119.3° | 120.0° |
| CAI | CAO | OAF | HAF | 114.3° | 60.0° |
| CAI | CAO | CAH | HAH1 | 50.6° | 55.1° |
| CAI | CAO | CAH | HAH2 | 69.2° | 65.0° |
| OAF | CAO | CAH | HAO | 121.1° | 120.0° |
| OAF | CAO | CAH | OAE | 71.2° | 65.0° |
| OAF | CAO | CAI | HAI1 | 168.9° | 175.0° |
| OAF | CAO | CAI | HAI2 | 48.2° | 55.0° |
| OAF | CAO | CAH | HAH1 | 168.8° | 175.0° |
| OAF | CAO | CAH | HAH2 | 49.0° | 55.0° |
| CAO | CAH | OAE | HAH1 | 120.0° | 119.9° |
| CAO | CAH | OAE | HAH2 | 120.2° | 120.1° |
| CAH | CAO | CAI | HAI1 | 50.4° | 55.1° |
| CAH | CAO | CAI | HAI2 | 70.3° | 64.9° |
| CAH | CAO | OAF | HAF | 126.8° | 60.0° |
| CAO | CAH | HAH1 | HAH2 | 120.3° | 120.0° |
| CAO | CAH | OAE | HAE | 90.0° | 180.0° |
| OAE | CAH | CAO | HAO | 49.9° | 55.0° |
| OAE | CAH | HAH1 | HAH2 | 120.2° | 120.0° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| HAI1 | CAI | CAO | HAO | 70.0° | 65.0° |
| HAI2 | CAI | CAO | HAO | 169.3° | 175.0° |
| HAO | CAO | OAF | HAF | 6.4° | 180.0° |
| HAO | CAO | CAH | HAH1 | 70.1° | 65.0° |
| HAO | CAO | CAH | HAH2 | 170.1° | 175.0° |
| HAH1 | CAH | OAE | HAE | 29.9° | 60.0° |
| HAH2 | CAH | OAE | HAE | 149.7° | 60.0° |
