1CJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C8 | doub | 1.31Å | 1.39Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | N1 | sing | 1.37Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.35Å | 1.36Å | Aromatic |
| C8 | C2 | sing | 1.39Å | 1.46Å | Aromatic |
| N1 | C3 | sing | 1.37Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.50Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.40Å | |
| C3 | C4 | sing | 1.41Å | 1.34Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.37Å | |
| C5 | C4 | doub | 1.36Å | 1.47Å | Aromatic |
| C1 | O2 | sing | 1.43Å | 1.46Å | |
| O2 | C9 | sing | 1.43Å | 1.32Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N2 | N1 | 110.9° | 108.9° |
| N2 | C8 | C2 | 106.7° | 109.0° |
| N2 | C8 | H8 | 126.6° | 125.5° |
| N2 | N1 | C7 | 127.2° | 132.4° |
| N2 | N1 | C3 | 110.4° | 107.5° |
| N1 | C7 | C6 | 120.9° | 120.7° |
| C7 | N1 | C3 | 122.3° | 120.1° |
| N1 | C7 | H9 | 119.6° | 119.7° |
| C7 | C6 | C5 | 118.5° | 120.4° |
| C6 | C7 | H9 | 119.6° | 119.6° |
| C7 | C6 | H10 | 120.8° | 119.8° |
| C8 | C2 | C3 | 104.7° | 107.6° |
| C8 | C2 | C1 | 127.1° | 126.3° |
| C2 | C8 | H8 | 126.7° | 125.5° |
| N1 | C3 | C2 | 107.3° | 107.0° |
| N1 | C3 | C4 | 119.3° | 120.0° |
| C6 | C5 | C4 | 119.4° | 119.6° |
| C5 | C6 | H10 | 120.8° | 119.8° |
| C6 | C5 | H11 | 120.3° | 120.2° |
| C3 | C2 | C1 | 128.1° | 126.2° |
| C2 | C3 | C4 | 133.4° | 133.0° |
| C2 | C1 | O1 | 112.9° | 109.4° |
| C2 | C1 | O2 | 113.0° | 109.4° |
| C2 | C1 | H2 | 106.2° | 109.5° |
| C3 | C4 | C5 | 119.6° | 119.2° |
| C3 | C4 | H12 | 120.2° | 120.4° |
| O1 | C1 | O2 | 112.1° | 109.5° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| O1 | C1 | H2 | 106.5° | 109.5° |
| C4 | C5 | H11 | 120.3° | 120.2° |
| C5 | C4 | H12 | 120.2° | 120.4° |
| C1 | O2 | C9 | 117.5° | 114.0° |
| O2 | C1 | H2 | 105.5° | 109.5° |
| O2 | C9 | C10 | 117.6° | 109.5° |
| O2 | C9 | H3 | 107.4° | 109.5° |
| O2 | C9 | H4 | 107.4° | 109.5° |
| C10 | C9 | H3 | 107.4° | 109.5° |
| C10 | C9 | H4 | 107.4° | 109.5° |
| C9 | C10 | H5 | 109.5° | 109.4° |
| C9 | C10 | H6 | 109.5° | 109.5° |
| C9 | C10 | H7 | 109.5° | 109.5° |
| H3 | C9 | H4 | 109.5° | 109.4° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H7 | 109.4° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N2 | N1 | C7 | 179.8° | 180.0° |
| N2 | C8 | C2 | H8 | 180.0° | 179.9° |
| C8 | N2 | N1 | C3 | 1.5° | 0.0° |
| N2 | C8 | C2 | C3 | 0.3° | 0.0° |
| N2 | C8 | C2 | C1 | 176.8° | 179.7° |
| N2 | N1 | C7 | C3 | 178.6° | 180.0° |
| N2 | N1 | C7 | C6 | 179.9° | 180.0° |
| N1 | N2 | C8 | C2 | 1.1° | 0.0° |
| N2 | N1 | C3 | C2 | 1.2° | 0.0° |
| N2 | N1 | C3 | C4 | 179.9° | 179.8° |
| N1 | N2 | C8 | H8 | 178.9° | 179.9° |
| N2 | N1 | C7 | H9 | 0.0° | 0.0° |
| N1 | C7 | C6 | H9 | 180.0° | 180.0° |
| N1 | C7 | C6 | C5 | 1.1° | 0.0° |
| C7 | N1 | C3 | C2 | 180.0° | 180.0° |
| C7 | N1 | C3 | C4 | 1.2° | 0.2° |
| N1 | C7 | C6 | H10 | 178.9° | 180.0° |
| C6 | C7 | N1 | C3 | 1.4° | 0.0° |
| C7 | C6 | C5 | H10 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.6° | 0.3° |
| C7 | C6 | C5 | H11 | 179.3° | 180.0° |
| C8 | C2 | C3 | N1 | 0.5° | 0.0° |
| C8 | C2 | C3 | C1 | 177.1° | 179.7° |
| C8 | C2 | C3 | C4 | 179.0° | 179.7° |
| C8 | C2 | C1 | O1 | 28.3° | 105.3° |
| C8 | C2 | C1 | O2 | 156.8° | 14.6° |
| C8 | C2 | C1 | H2 | 88.0° | 134.7° |
| N1 | C3 | C2 | C4 | 178.5° | 179.7° |
| N1 | C3 | C2 | C1 | 177.6° | 179.7° |
| N1 | C3 | C4 | C5 | 0.7° | 0.4° |
| C3 | N1 | C7 | H9 | 178.6° | 180.0° |
| N1 | C3 | C4 | H12 | 179.3° | 179.7° |
| C6 | C5 | C4 | C3 | 0.5° | 0.5° |
| C6 | C5 | C4 | H11 | 180.0° | 179.7° |
| C5 | C6 | C7 | H9 | 178.9° | 179.9° |
| C6 | C5 | C4 | H12 | 179.6° | 179.7° |
| C3 | C2 | C1 | O1 | 155.2° | 75.0° |
| C2 | C3 | C4 | C5 | 179.1° | 179.9° |
| C3 | C2 | C1 | O2 | 26.7° | 165.0° |
| C3 | C2 | C1 | H2 | 88.4° | 45.0° |
| C3 | C2 | C8 | H8 | 179.7° | 179.9° |
| C2 | C3 | C4 | H12 | 1.0° | 0.0° |
| C1 | C2 | C3 | C4 | 3.9° | 0.0° |
| C2 | C1 | O1 | O2 | 129.0° | 119.9° |
| C2 | C1 | O1 | H2 | 116.2° | 120.0° |
| C2 | C1 | O2 | H2 | 115.6° | 120.0° |
| C2 | C1 | O2 | C9 | 162.0° | 170.0° |
| C2 | C1 | O1 | H1 | 180.0° | 60.0° |
| C1 | C2 | C8 | H8 | 3.2° | 0.2° |
| C3 | C4 | C5 | H12 | 180.0° | 179.8° |
| C3 | C4 | C5 | H11 | 179.5° | 179.8° |
| O1 | C1 | O2 | H2 | 115.5° | 120.1° |
| O1 | C1 | O2 | C9 | 33.1° | 70.1° |
| C4 | C5 | C6 | H10 | 179.4° | 179.8° |
| C1 | O2 | C9 | C10 | 156.1° | 180.0° |
| O2 | C1 | O1 | H1 | 51.0° | 60.0° |
| C1 | O2 | C9 | H3 | 82.8° | 60.0° |
| C1 | O2 | C9 | H4 | 34.9° | 60.0° |
| O2 | C9 | C10 | H3 | 121.2° | 120.0° |
| O2 | C9 | C10 | H4 | 121.2° | 120.1° |
| C9 | O2 | C1 | H2 | 82.4° | 50.0° |
| O2 | C9 | H3 | H4 | 116.4° | 120.0° |
| O2 | C9 | C10 | H5 | 180.0° | 60.1° |
| O2 | C9 | C10 | H6 | 60.0° | 60.0° |
| O2 | C9 | C10 | H7 | 60.0° | 180.0° |
| C10 | C9 | H3 | H4 | 116.3° | 120.0° |
| C9 | C10 | H5 | H6 | 120.0° | 120.0° |
| C9 | C10 | H5 | H7 | 120.0° | 119.9° |
| C9 | C10 | H6 | H7 | 120.0° | 120.0° |
| H1 | O1 | C1 | H2 | 63.8° | 179.9° |
| H3 | C9 | C10 | H5 | 58.8° | 180.0° |
| H3 | C9 | C10 | H6 | 178.8° | 60.0° |
| H3 | C9 | C10 | H7 | 61.1° | 60.0° |
| H4 | C9 | C10 | H5 | 58.9° | 60.0° |
| H4 | C9 | C10 | H6 | 61.2° | 179.9° |
| H4 | C9 | C10 | H7 | 178.8° | 59.9° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H9 | C7 | C6 | H10 | 1.1° | 0.0° |
| H10 | C6 | C5 | H11 | 0.7° | 0.0° |
| H11 | C5 | C4 | H12 | 0.4° | 0.0° |
