IJR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C8 | sing | 1.90Å | 1.96Å | |
| C8 | C7 | trip | 1.17Å | 1.19Å | |
| C7 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | N2 | sing | 1.46Å | 1.46Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| N2 | C5 | sing | 1.35Å | 1.34Å | |
| C2 | N1 | sing | 1.35Å | 1.34Å | |
| C2 | O1 | doub | 1.21Å | 1.24Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| C5 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C8 | C7 | 168.5° | 180.0° |
| C8 | C7 | C6 | 171.7° | 180.0° |
| C7 | C6 | N2 | 111.7° | 109.5° |
| C7 | C6 | H11 | 108.9° | 109.4° |
| C7 | C6 | H10 | 108.9° | 109.5° |
| C6 | N2 | C5 | 123.1° | 120.0° |
| N2 | C6 | H11 | 108.9° | 109.5° |
| N2 | C6 | H10 | 108.9° | 109.5° |
| C6 | N2 | H9 | 118.5° | 120.0° |
| C1 | C2 | N1 | 116.0° | 120.0° |
| C1 | C2 | O1 | 121.9° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| N2 | C5 | O2 | 123.2° | 120.0° |
| N2 | C5 | C3 | 117.1° | 120.0° |
| C5 | N2 | H9 | 118.5° | 120.0° |
| N1 | C2 | O1 | 122.1° | 120.0° |
| C2 | N1 | C3 | 123.3° | 120.0° |
| C2 | N1 | H4 | 118.4° | 120.0° |
| N1 | C3 | C5 | 114.3° | 109.5° |
| N1 | C3 | C4 | 109.8° | 109.5° |
| C3 | N1 | H4 | 118.4° | 120.0° |
| N1 | C3 | H5 | 108.5° | 109.5° |
| O2 | C5 | C3 | 119.7° | 120.0° |
| C5 | C3 | C4 | 108.9° | 109.4° |
| C5 | C3 | H5 | 107.5° | 109.4° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H7 | 109.5° | 109.4° |
| C4 | C3 | H5 | 107.6° | 109.5° |
| H8 | C4 | H6 | 109.4° | 109.5° |
| H8 | C4 | H7 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H11 | C6 | H10 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C8 | C7 | C6 | 39.7° | 119.0° |
| C8 | C7 | C6 | N2 | 20.8° | 7.7° |
| C8 | C7 | C6 | H11 | 141.2° | 127.8° |
| C8 | C7 | C6 | H10 | 99.6° | 112.3° |
| C7 | C6 | N2 | H11 | 120.3° | 120.0° |
| C7 | C6 | N2 | H10 | 120.4° | 120.0° |
| C7 | C6 | N2 | C5 | 163.5° | 180.0° |
| C7 | C6 | H11 | H10 | 118.9° | 119.9° |
| C7 | C6 | N2 | H9 | 16.5° | 0.0° |
| C6 | N2 | C5 | H9 | 180.0° | 179.9° |
| C6 | N2 | C5 | O2 | 10.6° | 0.1° |
| C6 | N2 | C5 | C3 | 169.5° | 180.0° |
| N2 | C6 | H11 | H10 | 119.0° | 120.0° |
| C1 | C2 | N1 | O1 | 178.5° | 179.9° |
| C1 | C2 | N1 | C3 | 168.6° | 180.0° |
| C1 | C2 | N1 | H4 | 11.4° | 0.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| N2 | C5 | C3 | N1 | 14.0° | 180.0° |
| N2 | C5 | O2 | C3 | 179.8° | 180.0° |
| N2 | C5 | C3 | C4 | 109.2° | 60.0° |
| C5 | N2 | C6 | H11 | 43.2° | 60.0° |
| C5 | N2 | C6 | H10 | 76.2° | 60.0° |
| N2 | C5 | C3 | H5 | 134.5° | 60.0° |
| C2 | N1 | C3 | H4 | 180.0° | 180.0° |
| C2 | N1 | C3 | C5 | 124.9° | 155.0° |
| C2 | N1 | C3 | C4 | 112.4° | 85.0° |
| C2 | N1 | C3 | H5 | 5.0° | 35.0° |
| N1 | C2 | C1 | H1 | 178.5° | 0.0° |
| N1 | C2 | C1 | H2 | 61.5° | 120.0° |
| N1 | C2 | C1 | H3 | 58.5° | 120.0° |
| O1 | C2 | N1 | C3 | 12.9° | 0.0° |
| O1 | C2 | N1 | H4 | 167.2° | 179.9° |
| O1 | C2 | C1 | H1 | 0.0° | 180.0° |
| O1 | C2 | C1 | H2 | 120.0° | 60.1° |
| O1 | C2 | C1 | H3 | 120.0° | 60.0° |
| N1 | C3 | C5 | O2 | 165.8° | 0.0° |
| N1 | C3 | C5 | C4 | 123.2° | 120.0° |
| N1 | C3 | C5 | H5 | 120.4° | 120.0° |
| N1 | C3 | C4 | H5 | 117.9° | 120.1° |
| N1 | C3 | C4 | H8 | 180.0° | 60.0° |
| N1 | C3 | C4 | H6 | 60.0° | 180.0° |
| N1 | C3 | C4 | H7 | 60.0° | 60.0° |
| O2 | C5 | C3 | C4 | 71.0° | 120.0° |
| O2 | C5 | N2 | H9 | 169.3° | 180.0° |
| O2 | C5 | C3 | H5 | 45.4° | 120.0° |
| C5 | C3 | C4 | H5 | 116.3° | 119.9° |
| C5 | C3 | C4 | H8 | 54.2° | 60.0° |
| C5 | C3 | C4 | H6 | 174.2° | 60.0° |
| C5 | C3 | C4 | H7 | 65.8° | 180.0° |
| C5 | C3 | N1 | H4 | 55.1° | 25.0° |
| C3 | C5 | N2 | H9 | 10.5° | 0.0° |
| C3 | C4 | H8 | H6 | 120.0° | 120.0° |
| C3 | C4 | H8 | H7 | 120.0° | 120.0° |
| C3 | C4 | H6 | H7 | 120.0° | 120.0° |
| C4 | C3 | N1 | H4 | 67.7° | 95.0° |
| H8 | C4 | H6 | H7 | 120.0° | 120.0° |
| H8 | C4 | C3 | H5 | 62.1° | 179.9° |
| H6 | C4 | C3 | H5 | 57.9° | 59.9° |
| H7 | C4 | C3 | H5 | 177.8° | 60.1° |
| H11 | C6 | N2 | H9 | 136.9° | 120.0° |
| H10 | C6 | N2 | H9 | 103.8° | 120.0° |
| H4 | N1 | C3 | H5 | 175.0° | 145.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
