IT8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.24Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | sing | 1.35Å | 1.35Å | |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | C3 | sing | 1.53Å | 1.56Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| O2 | C4 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | N2 | sing | 1.35Å | 1.33Å | |
| N2 | C5 | sing | 1.46Å | 1.46Å | |
| C5 | C6 | sing | 1.47Å | 1.59Å | |
| C6 | C7 | trip | 1.17Å | 1.52Å | |
| C7 | BR1 | sing | 1.90Å | 1.98Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C1 | 120.5° | 120.0° |
| O1 | C2 | N1 | 123.0° | 120.0° |
| C9 | C8 | C10 | 110.3° | 109.5° |
| C9 | C8 | C3 | 112.8° | 109.5° |
| C9 | C8 | H7 | 107.6° | 109.4° |
| C8 | C9 | H8 | 109.5° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H10 | 109.4° | 109.5° |
| C1 | C2 | N1 | 116.5° | 120.0° |
| C2 | C1 | H17 | 109.5° | 109.4° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| C2 | C1 | H19 | 109.4° | 109.5° |
| C2 | N1 | C3 | 125.7° | 120.0° |
| C2 | N1 | H14 | 117.1° | 120.0° |
| C10 | C8 | C3 | 111.1° | 109.5° |
| C10 | C8 | H7 | 107.6° | 109.5° |
| C8 | C10 | H11 | 109.5° | 109.5° |
| C8 | C10 | H12 | 109.5° | 109.5° |
| C8 | C10 | H13 | 109.4° | 109.5° |
| C8 | C3 | N1 | 112.8° | 109.4° |
| C8 | C3 | C4 | 109.8° | 109.4° |
| C3 | C8 | H7 | 107.2° | 109.4° |
| C8 | C3 | H16 | 107.6° | 109.5° |
| N1 | C3 | C4 | 109.8° | 109.5° |
| C3 | N1 | H14 | 117.2° | 120.0° |
| N1 | C3 | H16 | 108.8° | 109.5° |
| O2 | C4 | C3 | 119.7° | 120.0° |
| O2 | C4 | N2 | 122.1° | 120.0° |
| C3 | C4 | N2 | 118.2° | 120.0° |
| C4 | C3 | H16 | 108.0° | 109.5° |
| C4 | N2 | C5 | 124.5° | 120.0° |
| C4 | N2 | H15 | 117.8° | 120.0° |
| N2 | C5 | C6 | 109.6° | 109.5° |
| N2 | C5 | H1 | 109.4° | 109.5° |
| N2 | C5 | H2 | 109.4° | 109.5° |
| C5 | N2 | H15 | 117.7° | 120.0° |
| C5 | C6 | C7 | 135.4° | 179.9° |
| C6 | C5 | H1 | 109.4° | 109.5° |
| C6 | C5 | H2 | 109.4° | 109.4° |
| C6 | C7 | BR1 | 165.8° | 180.0° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.4° | 109.5° |
| H8 | C9 | H10 | 109.5° | 109.4° |
| H9 | C9 | H10 | 109.5° | 109.4° |
| H11 | C10 | H12 | 109.4° | 109.4° |
| H11 | C10 | H13 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.4° |
| H17 | C1 | H19 | 109.5° | 109.5° |
| H18 | C1 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C1 | N1 | 178.9° | 180.0° |
| O1 | C2 | N1 | C3 | 142.4° | 0.0° |
| O1 | C2 | N1 | H14 | 37.6° | 179.9° |
| O1 | C2 | C1 | H17 | 0.0° | 180.0° |
| O1 | C2 | C1 | H18 | 120.0° | 60.0° |
| O1 | C2 | C1 | H19 | 120.0° | 60.0° |
| C9 | C8 | C10 | C3 | 125.8° | 120.0° |
| C9 | C8 | C10 | H7 | 117.1° | 120.0° |
| C9 | C8 | C3 | H7 | 118.3° | 120.0° |
| C9 | C8 | C3 | N1 | 57.6° | 54.5° |
| C9 | C8 | C3 | C4 | 179.7° | 65.5° |
| C8 | C9 | H8 | H9 | 120.0° | 120.1° |
| C8 | C9 | H8 | H10 | 120.0° | 120.0° |
| C8 | C9 | H9 | H10 | 120.0° | 120.0° |
| C9 | C8 | C10 | H11 | 180.0° | 179.9° |
| C9 | C8 | C10 | H12 | 60.0° | 60.0° |
| C9 | C8 | C10 | H13 | 60.0° | 60.0° |
| C9 | C8 | C3 | H16 | 62.4° | 174.4° |
| C1 | C2 | N1 | C3 | 38.8° | 180.0° |
| C1 | C2 | N1 | H14 | 141.2° | 0.1° |
| C2 | C1 | H17 | H18 | 120.0° | 120.0° |
| C2 | C1 | H17 | H19 | 120.0° | 120.0° |
| C2 | C1 | H18 | H19 | 120.0° | 120.0° |
| C2 | N1 | C3 | C8 | 42.7° | 85.0° |
| C2 | N1 | C3 | H14 | 180.0° | 179.9° |
| C2 | N1 | C3 | C4 | 165.4° | 155.0° |
| C2 | N1 | C3 | H16 | 76.6° | 34.9° |
| N1 | C2 | C1 | H17 | 178.9° | 0.1° |
| N1 | C2 | C1 | H18 | 58.9° | 120.0° |
| N1 | C2 | C1 | H19 | 61.1° | 120.0° |
| C10 | C8 | C3 | H7 | 117.3° | 120.0° |
| C10 | C8 | C3 | N1 | 178.0° | 65.6° |
| C10 | C8 | C3 | C4 | 55.3° | 174.4° |
| C10 | C8 | C9 | H8 | 180.0° | 58.4° |
| C10 | C8 | C9 | H9 | 60.0° | 178.5° |
| C10 | C8 | C9 | H10 | 60.0° | 61.6° |
| C8 | C10 | H11 | H12 | 120.0° | 120.0° |
| C8 | C10 | H11 | H13 | 120.0° | 120.0° |
| C8 | C10 | H12 | H13 | 120.0° | 120.0° |
| C10 | C8 | C3 | H16 | 62.0° | 54.4° |
| C8 | C3 | N1 | C4 | 122.7° | 120.0° |
| C8 | C3 | N1 | H16 | 119.3° | 120.0° |
| C8 | C3 | C4 | O2 | 61.1° | 97.1° |
| C8 | C3 | C4 | H16 | 117.0° | 120.0° |
| C8 | C3 | C4 | N2 | 117.9° | 82.7° |
| C3 | C8 | C9 | H8 | 55.1° | 178.4° |
| C3 | C8 | C9 | H9 | 64.8° | 61.5° |
| C3 | C8 | C9 | H10 | 175.2° | 58.4° |
| C3 | C8 | C10 | H11 | 54.2° | 60.0° |
| C3 | C8 | C10 | H12 | 174.2° | 180.0° |
| C3 | C8 | C10 | H13 | 65.8° | 60.0° |
| C8 | C3 | N1 | H14 | 137.3° | 95.1° |
| N1 | C3 | C4 | O2 | 63.4° | 22.8° |
| N1 | C3 | C4 | H16 | 118.5° | 120.1° |
| N1 | C3 | C4 | N2 | 117.6° | 157.4° |
| N1 | C3 | C8 | H7 | 60.7° | 174.4° |
| O2 | C4 | C3 | N2 | 179.0° | 179.8° |
| O2 | C4 | N2 | C5 | 137.4° | 5.1° |
| O2 | C4 | N2 | H15 | 42.6° | 174.9° |
| O2 | C4 | C3 | H16 | 178.1° | 142.9° |
| C3 | C4 | N2 | C5 | 41.6° | 175.0° |
| C4 | C3 | C8 | H7 | 62.0° | 54.4° |
| C4 | C3 | N1 | H14 | 14.6° | 24.9° |
| C3 | C4 | N2 | H15 | 138.4° | 4.9° |
| C4 | N2 | C5 | H15 | 180.0° | 179.9° |
| C4 | N2 | C5 | C6 | 155.9° | 180.0° |
| C4 | N2 | C5 | H1 | 35.9° | 60.0° |
| C4 | N2 | C5 | H2 | 84.1° | 60.0° |
| N2 | C4 | C3 | H16 | 0.9° | 37.3° |
| N2 | C5 | C6 | H1 | 120.0° | 120.0° |
| N2 | C5 | C6 | H2 | 120.0° | 120.0° |
| N2 | C5 | C6 | C7 | 31.1° | 92.6° |
| N2 | C5 | H1 | H2 | 119.9° | 120.0° |
| C5 | C6 | C7 | BR1 | 150.8° | 177.8° |
| C6 | C5 | H1 | H2 | 119.9° | 120.0° |
| C6 | C5 | N2 | H15 | 24.1° | 0.0° |
| C7 | C6 | C5 | H1 | 88.9° | 27.5° |
| C7 | C6 | C5 | H2 | 151.1° | 147.5° |
| H1 | C5 | N2 | H15 | 144.1° | 120.0° |
| H2 | C5 | N2 | H15 | 95.9° | 120.0° |
| H7 | C8 | C9 | H8 | 62.9° | 61.7° |
| H7 | C8 | C9 | H9 | 177.1° | 58.4° |
| H7 | C8 | C9 | H10 | 57.1° | 178.4° |
| H7 | C8 | C10 | H11 | 62.9° | 59.9° |
| H7 | C8 | C10 | H12 | 57.1° | 60.0° |
| H7 | C8 | C10 | H13 | 177.1° | 180.0° |
| H7 | C8 | C3 | H16 | 179.3° | 65.6° |
| H8 | C9 | H9 | H10 | 120.0° | 120.0° |
| H11 | C10 | H12 | H13 | 120.0° | 120.0° |
| H14 | N1 | C3 | H16 | 103.4° | 145.0° |
| H17 | C1 | H18 | H19 | 120.0° | 120.0° |
