T9J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | O2 | sing | 1.36Å | 1.35Å | |
| C3 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | N2 | sing | 1.35Å | 1.33Å | |
| N2 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | trip | 1.17Å | 1.20Å | |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å | |
| C14 | BR1 | sing | 1.90Å | 1.93Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 122.5° | 120.0° |
| C1 | C2 | N1 | 116.3° | 120.0° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| O1 | C2 | N1 | 121.2° | 120.0° |
| C2 | N1 | C3 | 122.6° | 120.0° |
| C2 | N1 | H4 | 118.7° | 120.0° |
| N1 | C3 | C4 | 112.5° | 109.5° |
| N1 | C3 | C11 | 106.6° | 109.5° |
| C3 | N1 | H4 | 118.7° | 120.0° |
| N1 | C3 | H5 | 109.4° | 109.5° |
| C3 | C4 | C5 | 113.0° | 109.5° |
| C4 | C3 | C11 | 111.3° | 109.5° |
| C3 | C4 | H7 | 108.6° | 109.5° |
| C3 | C4 | H6 | 108.6° | 109.4° |
| C4 | C3 | H5 | 108.4° | 109.5° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C4 | C5 | C10 | 120.8° | 120.0° |
| C5 | C4 | H7 | 108.6° | 109.5° |
| C5 | C4 | H6 | 108.6° | 109.5° |
| C5 | C6 | C7 | 121.4° | 120.1° |
| C6 | C5 | C10 | 118.0° | 120.1° |
| C5 | C6 | H8 | 119.3° | 119.9° |
| C6 | C7 | C8 | 119.5° | 119.9° |
| C7 | C6 | H8 | 119.3° | 120.0° |
| C6 | C7 | H9 | 120.2° | 120.0° |
| C7 | C8 | C9 | 120.1° | 119.9° |
| C7 | C8 | O2 | 121.2° | 120.0° |
| C8 | C7 | H9 | 120.3° | 120.0° |
| C8 | C9 | C10 | 119.7° | 119.9° |
| C9 | C8 | O2 | 118.7° | 120.1° |
| C8 | C9 | H10 | 120.2° | 120.1° |
| C9 | C10 | C5 | 121.4° | 120.0° |
| C9 | C10 | H11 | 119.3° | 120.0° |
| C10 | C9 | H10 | 120.1° | 120.0° |
| C8 | O2 | H12 | 109.5° | 114.0° |
| C3 | C11 | O3 | 120.6° | 120.0° |
| C3 | C11 | N2 | 116.3° | 120.0° |
| C11 | C3 | H5 | 108.6° | 109.4° |
| O3 | C11 | N2 | 123.0° | 120.0° |
| C11 | N2 | C12 | 121.0° | 120.0° |
| C11 | N2 | H13 | 119.5° | 120.0° |
| N2 | C12 | C13 | 110.2° | 109.5° |
| N2 | C12 | H14 | 109.3° | 109.5° |
| N2 | C12 | H15 | 109.3° | 109.5° |
| C12 | N2 | H13 | 119.5° | 120.0° |
| C12 | C13 | C14 | 171.8° | 180.0° |
| C13 | C12 | H14 | 109.3° | 109.5° |
| C13 | C12 | H15 | 109.3° | 109.5° |
| C13 | C14 | BR1 | 173.2° | 180.0° |
| C5 | C10 | H11 | 119.3° | 120.0° |
| H7 | C4 | H6 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H14 | C12 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | N1 | 178.0° | 180.0° |
| C1 | C2 | N1 | C3 | 167.8° | 180.0° |
| C1 | C2 | N1 | H4 | 12.2° | 0.2° |
| C2 | C1 | H2 | H1 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C2 | N1 | C3 | 14.1° | 0.0° |
| O1 | C2 | N1 | H4 | 165.9° | 179.7° |
| O1 | C2 | C1 | H2 | 0.0° | 0.0° |
| O1 | C2 | C1 | H1 | 120.0° | 120.0° |
| O1 | C2 | C1 | H3 | 120.0° | 120.0° |
| C2 | N1 | C3 | H4 | 180.0° | 179.8° |
| C2 | N1 | C3 | C4 | 70.6° | 60.3° |
| C2 | N1 | C3 | C11 | 167.1° | 59.8° |
| N1 | C2 | C1 | H2 | 178.1° | 180.0° |
| N1 | C2 | C1 | H1 | 61.9° | 60.0° |
| N1 | C2 | C1 | H3 | 58.1° | 60.0° |
| C2 | N1 | C3 | H5 | 49.9° | 179.7° |
| N1 | C3 | C4 | C11 | 119.5° | 120.1° |
| N1 | C3 | C4 | H5 | 121.2° | 120.0° |
| N1 | C3 | C4 | C5 | 55.5° | 65.0° |
| N1 | C3 | C11 | H5 | 117.8° | 120.0° |
| N1 | C3 | C11 | O3 | 0.1° | 20.1° |
| N1 | C3 | C11 | N2 | 178.0° | 160.0° |
| N1 | C3 | C4 | H7 | 176.0° | 175.0° |
| N1 | C3 | C4 | H6 | 65.1° | 55.0° |
| C3 | C4 | C5 | H7 | 120.5° | 120.0° |
| C3 | C4 | C5 | H6 | 120.5° | 120.0° |
| C3 | C4 | C5 | C6 | 103.6° | 90.0° |
| C4 | C3 | C11 | H5 | 119.2° | 120.0° |
| C4 | C3 | C11 | O3 | 123.0° | 100.0° |
| C4 | C3 | C11 | N2 | 55.1° | 79.9° |
| C3 | C4 | C5 | C10 | 74.6° | 90.3° |
| C4 | C3 | N1 | H4 | 109.4° | 119.9° |
| C3 | C4 | H7 | H6 | 118.4° | 119.9° |
| C4 | C5 | C6 | C10 | 178.3° | 179.7° |
| C4 | C5 | C6 | C7 | 178.6° | 180.0° |
| C4 | C5 | C10 | C9 | 178.3° | 179.7° |
| C5 | C4 | C3 | C11 | 64.0° | 175.0° |
| C5 | C4 | H7 | H6 | 118.4° | 120.0° |
| C4 | C5 | C6 | H8 | 1.4° | 0.0° |
| C4 | C5 | C10 | H11 | 1.7° | 0.0° |
| C5 | C4 | C3 | H5 | 176.6° | 55.0° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C6 | C5 | C10 | C9 | 0.0° | 0.6° |
| C6 | C5 | C4 | H7 | 135.9° | 150.0° |
| C6 | C5 | C4 | H6 | 17.0° | 30.0° |
| C5 | C6 | C7 | H9 | 179.8° | 179.9° |
| C6 | C5 | C10 | H11 | 180.0° | 179.7° |
| C6 | C7 | C8 | H9 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C6 | C7 | C8 | O2 | 178.7° | 180.0° |
| C7 | C6 | C5 | C10 | 0.3° | 0.3° |
| C7 | C8 | C9 | O2 | 178.6° | 180.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.3° |
| C8 | C7 | C6 | H8 | 179.8° | 179.9° |
| C7 | C8 | C9 | H10 | 179.6° | 180.0° |
| C7 | C8 | O2 | H12 | 180.0° | 90.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C8 | C9 | C10 | C5 | 0.3° | 0.6° |
| C9 | C8 | C7 | H9 | 179.9° | 179.9° |
| C8 | C9 | C10 | H11 | 179.7° | 179.7° |
| C9 | C8 | O2 | H12 | 1.4° | 90.0° |
| C10 | C9 | C8 | O2 | 179.0° | 179.7° |
| C9 | C10 | C5 | H11 | 180.0° | 179.7° |
| O2 | C8 | C7 | H9 | 1.3° | 0.1° |
| O2 | C8 | C9 | H10 | 1.0° | 0.0° |
| C3 | C11 | O3 | N2 | 178.0° | 179.9° |
| C3 | C11 | N2 | C12 | 166.1° | 180.0° |
| C11 | C3 | N1 | H4 | 12.9° | 120.0° |
| C11 | C3 | C4 | H7 | 56.5° | 54.9° |
| C11 | C3 | C4 | H6 | 175.4° | 65.0° |
| C3 | C11 | N2 | H13 | 14.0° | 0.0° |
| O3 | C11 | N2 | C12 | 12.0° | 0.0° |
| O3 | C11 | C3 | H5 | 117.7° | 140.0° |
| O3 | C11 | N2 | H13 | 168.0° | 180.0° |
| C11 | N2 | C12 | H13 | 180.0° | 180.0° |
| C11 | N2 | C12 | C13 | 78.6° | 180.0° |
| C11 | N2 | C12 | H14 | 161.3° | 59.9° |
| C11 | N2 | C12 | H15 | 41.5° | 60.0° |
| N2 | C11 | C3 | H5 | 64.2° | 40.0° |
| N2 | C12 | C13 | H14 | 120.1° | 120.0° |
| N2 | C12 | C13 | H15 | 120.1° | 120.0° |
| N2 | C12 | C13 | C14 | 114.7° | 32.8° |
| N2 | C12 | H14 | H15 | 119.7° | 120.0° |
| C13 | C12 | H14 | H15 | 119.6° | 120.0° |
| C13 | C12 | N2 | H13 | 101.4° | 0.0° |
| C12 | C13 | C14 | BR1 | 9.1° | 38.6° |
| C14 | C13 | C12 | H14 | 5.4° | 87.2° |
| C14 | C13 | C12 | H15 | 125.2° | 152.8° |
| C10 | C5 | C4 | H7 | 45.9° | 29.7° |
| C10 | C5 | C4 | H6 | 164.8° | 149.7° |
| C10 | C5 | C6 | H8 | 179.7° | 179.7° |
| C5 | C10 | C9 | H10 | 179.7° | 179.7° |
| H4 | N1 | C3 | H5 | 130.1° | 0.1° |
| H7 | C4 | C3 | H5 | 62.9° | 65.0° |
| H6 | C4 | C3 | H5 | 56.1° | 175.0° |
| H8 | C6 | C7 | H9 | 0.2° | 0.1° |
| H11 | C10 | C9 | H10 | 0.3° | 0.0° |
| H2 | C1 | H1 | H3 | 120.0° | 119.9° |
| H14 | C12 | N2 | H13 | 18.7° | 120.1° |
| H15 | C12 | N2 | H13 | 138.5° | 120.0° |
