2NU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C5 | sing | 1.89Å | 1.87Å | |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.35Å | 1.36Å | Aromatic |
| C6 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | N2 | sing | 1.35Å | 1.34Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C3 | sing | 1.46Å | 1.45Å | |
| C9 | C8 | sing | 1.53Å | 1.49Å | |
| C9 | C7 | sing | 1.53Å | 1.49Å | |
| C8 | C7 | sing | 1.53Å | 1.49Å | |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| C7 | N1 | sing | 1.46Å | 1.45Å | |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| N1 | C2 | sing | 1.35Å | 1.35Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C5 | C6 | 129.2° | 126.0° |
| BR1 | C5 | C4 | 124.4° | 126.0° |
| C6 | C5 | C4 | 106.4° | 107.9° |
| C5 | C6 | N3 | 109.7° | 108.2° |
| C5 | C6 | H7 | 125.1° | 125.9° |
| C5 | C4 | N2 | 107.0° | 107.7° |
| C5 | C4 | H6 | 126.5° | 126.1° |
| C6 | N3 | N2 | 105.9° | 108.2° |
| N3 | C6 | H7 | 125.1° | 125.9° |
| C4 | N2 | N3 | 110.9° | 108.0° |
| C4 | N2 | C3 | 129.6° | 126.0° |
| N2 | C4 | H6 | 126.5° | 126.2° |
| N3 | N2 | C3 | 119.5° | 126.0° |
| N2 | C3 | C2 | 112.8° | 109.5° |
| N2 | C3 | H5 | 108.6° | 109.5° |
| N2 | C3 | H4 | 108.6° | 109.5° |
| C8 | C9 | C7 | 60.1° | 60.0° |
| C9 | C8 | C7 | 60.1° | 60.0° |
| C9 | C8 | H10 | 120.0° | 117.5° |
| C9 | C8 | H9 | 120.0° | 117.6° |
| C8 | C9 | H12 | 120.0° | 117.4° |
| C8 | C9 | H11 | 120.0° | 117.6° |
| C9 | C7 | C8 | 59.9° | 60.0° |
| C9 | C7 | N1 | 118.2° | 117.5° |
| C9 | C7 | H8 | 115.8° | 117.5° |
| C7 | C9 | H12 | 120.0° | 117.5° |
| C7 | C9 | H11 | 120.0° | 117.6° |
| C8 | C7 | N1 | 118.4° | 117.5° |
| C8 | C7 | H8 | 115.8° | 117.5° |
| C7 | C8 | H10 | 120.0° | 117.5° |
| C7 | C8 | H9 | 120.0° | 117.5° |
| C1 | N1 | C7 | 120.7° | 120.0° |
| C1 | N1 | C2 | 120.5° | 120.0° |
| N1 | C1 | H2 | 109.5° | 109.4° |
| N1 | C1 | H3 | 109.4° | 109.5° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| C7 | N1 | C2 | 118.8° | 120.0° |
| N1 | C7 | H8 | 116.6° | 115.6° |
| C3 | C2 | N1 | 117.7° | 120.1° |
| C3 | C2 | O1 | 121.7° | 120.0° |
| C2 | C3 | H5 | 108.6° | 109.4° |
| C2 | C3 | H4 | 108.6° | 109.4° |
| N1 | C2 | O1 | 120.6° | 120.0° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H5 | C3 | H4 | 109.5° | 109.5° |
| H10 | C8 | H9 | 109.5° | 115.5° |
| H12 | C9 | H11 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C5 | C6 | C4 | 179.8° | 180.0° |
| BR1 | C5 | C6 | N3 | 179.9° | 180.0° |
| BR1 | C5 | C4 | N2 | 179.7° | 180.0° |
| BR1 | C5 | C4 | H6 | 0.3° | 0.2° |
| BR1 | C5 | C6 | H7 | 0.1° | 0.1° |
| C5 | C6 | N3 | H7 | 180.0° | 179.9° |
| C6 | C5 | C4 | N2 | 0.2° | 0.0° |
| C5 | C6 | N3 | N2 | 0.2° | 0.0° |
| C6 | C5 | C4 | H6 | 179.8° | 179.8° |
| C4 | C5 | C6 | N3 | 0.0° | 0.0° |
| C5 | C4 | N2 | H6 | 180.0° | 179.8° |
| C5 | C4 | N2 | N3 | 0.3° | 0.0° |
| C5 | C4 | N2 | C3 | 179.9° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C6 | N3 | N2 | C4 | 0.3° | 0.0° |
| C6 | N3 | N2 | C3 | 180.0° | 179.7° |
| C4 | N2 | N3 | C3 | 179.7° | 179.7° |
| C4 | N2 | C3 | C2 | 27.1° | 125.0° |
| C4 | N2 | C3 | H5 | 147.6° | 5.0° |
| C4 | N2 | C3 | H4 | 93.4° | 115.0° |
| N3 | N2 | C3 | C2 | 153.3° | 55.4° |
| N3 | N2 | C3 | H5 | 32.8° | 175.3° |
| N3 | N2 | C3 | H4 | 86.2° | 64.6° |
| N3 | N2 | C4 | H6 | 179.6° | 179.8° |
| N2 | N3 | C6 | H7 | 179.8° | 180.0° |
| N2 | C3 | C2 | H5 | 120.5° | 120.0° |
| N2 | C3 | C2 | H4 | 120.5° | 120.0° |
| N2 | C3 | C2 | N1 | 67.2° | 180.0° |
| N2 | C3 | C2 | O1 | 112.1° | 0.0° |
| N2 | C3 | H5 | H4 | 118.5° | 120.0° |
| C3 | N2 | C4 | H6 | 0.0° | 0.1° |
| C8 | C9 | C7 | H12 | 109.5° | 107.4° |
| C8 | C9 | C7 | H11 | 109.5° | 107.5° |
| C9 | C8 | C7 | H10 | 109.5° | 107.4° |
| C9 | C8 | C7 | H9 | 109.5° | 107.5° |
| C8 | C9 | C7 | N1 | 108.2° | 107.5° |
| C8 | C9 | C7 | H8 | 106.2° | 107.5° |
| C9 | C8 | H10 | H9 | 144.7° | 145.7° |
| C8 | C9 | H12 | H11 | 144.7° | 145.7° |
| C9 | C7 | N1 | C1 | 76.0° | 8.7° |
| C9 | C7 | N1 | H8 | 145.3° | 145.7° |
| C9 | C7 | N1 | C2 | 103.5° | 171.2° |
| C7 | C9 | H12 | H11 | 144.7° | 145.8° |
| C8 | C7 | N1 | C1 | 7.0° | 60.0° |
| C8 | C7 | N1 | H8 | 145.6° | 145.7° |
| C8 | C7 | N1 | C2 | 172.6° | 120.1° |
| C7 | C8 | H10 | H9 | 144.7° | 145.7° |
| C1 | N1 | C7 | C2 | 179.6° | 179.9° |
| C1 | N1 | C2 | C3 | 20.3° | 0.1° |
| C1 | N1 | C2 | O1 | 160.4° | 179.9° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H1 | 120.0° | 119.9° |
| N1 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | N1 | C7 | H8 | 138.6° | 154.4° |
| C7 | N1 | C2 | C3 | 159.3° | 180.0° |
| C7 | N1 | C2 | O1 | 20.0° | 0.0° |
| C7 | N1 | C1 | H2 | 180.0° | 90.0° |
| C7 | N1 | C1 | H3 | 60.0° | 150.0° |
| C7 | N1 | C1 | H1 | 60.0° | 29.9° |
| N1 | C7 | C8 | H10 | 1.6° | 145.0° |
| N1 | C7 | C8 | H9 | 142.6° | 0.0° |
| N1 | C7 | C9 | H12 | 142.3° | 0.1° |
| N1 | C7 | C9 | H11 | 1.2° | 145.0° |
| C3 | C2 | N1 | O1 | 179.3° | 180.0° |
| C2 | C3 | H5 | H4 | 118.5° | 120.0° |
| C2 | N1 | C1 | H2 | 0.4° | 90.1° |
| C2 | N1 | C1 | H3 | 119.6° | 29.9° |
| C2 | N1 | C1 | H1 | 120.5° | 150.0° |
| N1 | C2 | C3 | H5 | 172.3° | 60.0° |
| N1 | C2 | C3 | H4 | 53.3° | 60.0° |
| C2 | N1 | C7 | H8 | 41.8° | 25.6° |
| O1 | C2 | C3 | H5 | 8.4° | 120.0° |
| O1 | C2 | C3 | H4 | 127.5° | 120.0° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H8 | C7 | C8 | H10 | 144.3° | 0.0° |
| H8 | C7 | C8 | H9 | 3.3° | 145.0° |
| H8 | C7 | C9 | H12 | 3.3° | 145.1° |
| H8 | C7 | C9 | H11 | 144.3° | 0.0° |
| H10 | C8 | C9 | H12 | 141.0° | 145.0° |
| H10 | C8 | C9 | H11 | 0.0° | 0.1° |
| H9 | C8 | C9 | H12 | 0.0° | 0.0° |
| H9 | C8 | C9 | H11 | 141.0° | 145.0° |
