A1B05
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.46Å | |
| N | N1 | sing | 1.29Å | 1.34Å | Aromatic |
| N1 | C1 | doub | 1.31Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.48Å | |
| C3 | O | doub | 1.22Å | 1.24Å | |
| N2 | C3 | sing | 1.35Å | 1.34Å | |
| C4 | N2 | sing | 1.46Å | 1.46Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | doub | 1.34Å | 1.34Å | Aromatic |
| C7 | O1 | sing | 1.35Å | 1.36Å | Aromatic |
| O1 | C8 | sing | 1.34Å | 1.35Å | Aromatic |
| C8 | N3 | doub | 1.30Å | 1.28Å | Aromatic |
| N3 | C6 | sing | 1.35Å | 1.39Å | Aromatic |
| N4 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N | N4 | sing | 1.29Å | 1.33Å | Aromatic |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | N1 | 122.3° | 124.4° |
| C | N | N4 | 121.8° | 124.5° |
| N | C | H1 | 109.5° | 109.4° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H | 109.4° | 109.5° |
| N | N1 | C1 | 103.9° | 109.1° |
| N1 | N | N4 | 115.8° | 111.1° |
| N1 | C1 | C2 | 108.5° | 105.7° |
| N1 | C1 | H3 | 125.8° | 127.1° |
| C1 | C2 | C3 | 130.8° | 127.2° |
| C1 | C2 | N4 | 108.9° | 105.5° |
| C2 | C1 | H3 | 125.8° | 127.1° |
| C2 | C3 | O | 120.9° | 120.0° |
| C2 | C3 | N2 | 115.7° | 120.0° |
| C3 | C2 | N4 | 120.1° | 127.2° |
| O | C3 | N2 | 123.2° | 120.0° |
| C3 | N2 | C4 | 121.7° | 120.0° |
| C3 | N2 | H4 | 119.2° | 120.0° |
| N2 | C4 | C5 | 112.5° | 109.5° |
| N2 | C4 | H6 | 108.7° | 109.5° |
| N2 | C4 | H5 | 108.7° | 109.5° |
| C4 | N2 | H4 | 119.2° | 120.0° |
| C4 | C5 | C6 | 110.4° | 109.5° |
| C5 | C4 | H6 | 108.7° | 109.5° |
| C5 | C4 | H5 | 108.7° | 109.4° |
| C4 | C5 | H7 | 109.2° | 109.4° |
| C4 | C5 | H8 | 109.2° | 109.5° |
| C5 | C6 | C7 | 129.5° | 126.2° |
| C5 | C6 | N3 | 121.8° | 126.1° |
| C6 | C5 | H7 | 109.2° | 109.5° |
| C6 | C5 | H8 | 109.3° | 109.5° |
| C6 | C7 | O1 | 108.7° | 107.1° |
| C7 | C6 | N3 | 108.7° | 107.7° |
| C6 | C7 | H9 | 125.6° | 126.4° |
| C7 | O1 | C8 | 103.5° | 107.8° |
| O1 | C7 | H9 | 125.7° | 126.5° |
| O1 | C8 | N3 | 115.1° | 108.7° |
| O1 | C8 | H10 | 122.4° | 125.7° |
| C8 | N3 | C6 | 104.0° | 108.7° |
| N3 | C8 | H10 | 122.4° | 125.6° |
| C2 | N4 | N | 102.8° | 108.5° |
| H6 | C4 | H5 | 109.5° | 109.4° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | N1 | N4 | 178.0° | 179.9° |
| C | N | N1 | C1 | 175.8° | 180.0° |
| C | N | N4 | C2 | 176.0° | 180.0° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| N | C | H1 | H | 120.0° | 120.0° |
| N | C | H2 | H | 120.0° | 120.0° |
| N | N1 | C1 | C2 | 1.3° | 0.0° |
| N1 | N | N4 | C2 | 1.9° | 0.1° |
| N | N1 | C1 | H3 | 178.6° | 180.0° |
| N1 | N | C | H1 | 0.0° | 90.1° |
| N1 | N | C | H2 | 120.0° | 149.9° |
| N1 | N | C | H | 120.0° | 29.9° |
| N1 | C1 | C2 | H3 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 175.8° | 179.9° |
| N1 | C1 | C2 | N4 | 0.3° | 0.0° |
| C1 | N1 | N | N4 | 2.1° | 0.1° |
| C1 | C2 | C3 | N4 | 175.2° | 179.9° |
| C1 | C2 | C3 | O | 16.6° | 0.0° |
| C1 | C2 | C3 | N2 | 168.5° | 180.0° |
| C1 | C2 | N4 | N | 0.9° | 0.0° |
| C2 | C3 | O | N2 | 174.6° | 179.9° |
| C2 | C3 | N2 | C4 | 161.9° | 180.0° |
| C3 | C2 | N4 | N | 175.2° | 179.9° |
| C3 | C2 | C1 | H3 | 4.1° | 0.1° |
| C2 | C3 | N2 | H4 | 18.1° | 0.1° |
| O | C3 | N2 | C4 | 12.9° | 0.1° |
| O | C3 | C2 | N4 | 158.6° | 180.0° |
| O | C3 | N2 | H4 | 167.1° | 180.0° |
| C3 | N2 | C4 | H4 | 180.0° | 180.0° |
| C3 | N2 | C4 | C5 | 152.8° | 179.9° |
| N2 | C3 | C2 | N4 | 16.4° | 0.1° |
| C3 | N2 | C4 | H6 | 32.3° | 60.0° |
| C3 | N2 | C4 | H5 | 86.8° | 60.0° |
| N2 | C4 | C5 | H6 | 120.4° | 120.0° |
| N2 | C4 | C5 | H5 | 120.5° | 120.0° |
| N2 | C4 | C5 | C6 | 69.2° | 180.0° |
| N2 | C4 | H6 | H5 | 118.6° | 120.0° |
| N2 | C4 | C5 | H7 | 170.7° | 60.0° |
| N2 | C4 | C5 | H8 | 51.0° | 60.0° |
| C4 | C5 | C6 | H7 | 120.1° | 119.9° |
| C4 | C5 | C6 | H8 | 120.1° | 120.0° |
| C4 | C5 | C6 | C7 | 133.9° | 125.0° |
| C4 | C5 | C6 | N3 | 48.2° | 55.1° |
| C5 | C4 | H6 | H5 | 118.6° | 120.0° |
| C4 | C5 | H7 | H8 | 119.5° | 120.0° |
| C5 | C4 | N2 | H4 | 27.2° | 0.0° |
| C5 | C6 | C7 | N3 | 178.1° | 179.9° |
| C5 | C6 | C7 | O1 | 177.6° | 180.0° |
| C5 | C6 | N3 | C8 | 178.2° | 180.0° |
| C6 | C5 | C4 | H6 | 51.2° | 59.9° |
| C6 | C5 | C4 | H5 | 170.3° | 60.0° |
| C6 | C5 | H7 | H8 | 119.6° | 120.1° |
| C5 | C6 | C7 | H9 | 2.4° | 0.1° |
| C6 | C7 | O1 | H9 | 180.0° | 180.0° |
| C6 | C7 | O1 | C8 | 0.6° | 0.0° |
| C7 | C6 | N3 | C8 | 0.1° | 0.0° |
| C7 | C6 | C5 | H7 | 106.0° | 5.1° |
| C7 | C6 | C5 | H8 | 13.8° | 115.0° |
| C7 | O1 | C8 | N3 | 0.6° | 0.0° |
| O1 | C7 | C6 | N3 | 0.5° | 0.0° |
| C7 | O1 | C8 | H10 | 179.4° | 180.0° |
| O1 | C8 | N3 | H10 | 180.0° | 180.0° |
| O1 | C8 | N3 | C6 | 0.3° | 0.0° |
| C8 | O1 | C7 | H9 | 179.4° | 180.0° |
| N3 | C6 | C5 | H7 | 71.9° | 175.0° |
| N3 | C6 | C5 | H8 | 168.4° | 64.9° |
| N3 | C6 | C7 | H9 | 179.5° | 180.0° |
| C6 | N3 | C8 | H10 | 179.7° | 180.0° |
| N4 | C2 | C1 | H3 | 179.7° | 180.0° |
| N4 | N | C | H1 | 177.8° | 90.0° |
| N4 | N | C | H2 | 62.2° | 30.0° |
| N4 | N | C | H | 57.8° | 150.0° |
| H6 | C4 | C5 | H7 | 68.9° | 60.0° |
| H6 | C4 | C5 | H8 | 171.4° | 180.0° |
| H6 | C4 | N2 | H4 | 147.7° | 120.0° |
| H5 | C4 | C5 | H7 | 50.2° | 180.0° |
| H5 | C4 | C5 | H8 | 69.5° | 60.0° |
| H5 | C4 | N2 | H4 | 93.2° | 120.0° |
| H1 | C | H2 | H | 120.0° | 120.0° |
