A1AW5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C2 | sing | 1.35Å | 1.37Å | |
| N1 | C10 | sing | 1.40Å | 1.42Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | BR1 | sing | 1.89Å | 1.90Å | |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 117.4° | 119.7° |
| C1 | N1 | C10 | 119.1° | 119.8° |
| N1 | C1 | H13 | 109.5° | 109.5° |
| N1 | C1 | H11 | 109.5° | 109.5° |
| N1 | C1 | H12 | 109.5° | 109.5° |
| C2 | N1 | C10 | 123.1° | 120.5° |
| N1 | C2 | O1 | 121.0° | 119.6° |
| N1 | C2 | C3 | 118.0° | 120.7° |
| N1 | C10 | C5 | 119.9° | 119.8° |
| N1 | C10 | C9 | 120.0° | 120.3° |
| O1 | C2 | C3 | 120.5° | 119.6° |
| C2 | C3 | C4 | 116.9° | 109.9° |
| C2 | C3 | H33 | 107.6° | 109.4° |
| C2 | C3 | H32 | 107.6° | 109.4° |
| C3 | C4 | C5 | 111.8° | 109.5° |
| C4 | C3 | H33 | 107.6° | 109.4° |
| C4 | C3 | H32 | 107.6° | 109.4° |
| C3 | C4 | H42 | 108.9° | 109.5° |
| C3 | C4 | H43 | 108.9° | 109.5° |
| C4 | C5 | C6 | 120.1° | 120.1° |
| C4 | C5 | C10 | 120.8° | 119.8° |
| C5 | C4 | H42 | 108.9° | 109.4° |
| C5 | C4 | H43 | 108.9° | 109.5° |
| C6 | C5 | C10 | 118.8° | 120.0° |
| C5 | C6 | C7 | 120.3° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.1° |
| C5 | C10 | C9 | 119.8° | 119.9° |
| C6 | C7 | BR1 | 119.3° | 119.9° |
| C6 | C7 | C8 | 121.2° | 120.1° |
| C7 | C6 | H6 | 119.8° | 120.0° |
| BR1 | C7 | C8 | 119.4° | 120.0° |
| C7 | C8 | C9 | 119.1° | 120.1° |
| C7 | C8 | H8 | 120.4° | 120.0° |
| C8 | C9 | C10 | 120.5° | 119.9° |
| C9 | C8 | H8 | 120.5° | 119.9° |
| C8 | C9 | H9 | 119.8° | 120.1° |
| C10 | C9 | H9 | 119.7° | 120.0° |
| H13 | C1 | H11 | 109.5° | 109.5° |
| H13 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H33 | C3 | H32 | 109.5° | 109.3° |
| H42 | C4 | H43 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C10 | 172.6° | 179.7° |
| C1 | N1 | C2 | O1 | 0.1° | 0.9° |
| C1 | N1 | C2 | C3 | 171.8° | 179.5° |
| C1 | N1 | C10 | C5 | 179.2° | 161.3° |
| C1 | N1 | C10 | C9 | 7.2° | 18.5° |
| N1 | C1 | H13 | H11 | 120.0° | 120.1° |
| N1 | C1 | H13 | H12 | 120.0° | 120.0° |
| N1 | C1 | H11 | H12 | 120.0° | 120.0° |
| N1 | C2 | O1 | C3 | 171.7° | 179.6° |
| N1 | C2 | C3 | C4 | 24.0° | 34.9° |
| C2 | N1 | C10 | C5 | 8.4° | 19.0° |
| C2 | N1 | C10 | C9 | 165.3° | 161.3° |
| C2 | N1 | C1 | H13 | 180.0° | 0.0° |
| C2 | N1 | C1 | H11 | 60.0° | 120.0° |
| C2 | N1 | C1 | H12 | 60.0° | 120.0° |
| N1 | C2 | C3 | H33 | 97.1° | 85.2° |
| N1 | C2 | C3 | H32 | 145.0° | 155.1° |
| C10 | N1 | C2 | O1 | 172.7° | 179.4° |
| C10 | N1 | C2 | C3 | 0.8° | 0.3° |
| N1 | C10 | C5 | C4 | 6.5° | 0.2° |
| N1 | C10 | C5 | C6 | 179.3° | 179.8° |
| N1 | C10 | C5 | C9 | 173.7° | 179.7° |
| N1 | C10 | C9 | C8 | 177.9° | 179.8° |
| C10 | N1 | C1 | H13 | 7.1° | 179.7° |
| C10 | N1 | C1 | H11 | 127.1° | 59.7° |
| C10 | N1 | C1 | H12 | 112.9° | 60.3° |
| N1 | C10 | C9 | H9 | 2.1° | 0.3° |
| O1 | C2 | C3 | C4 | 164.0° | 144.7° |
| O1 | C2 | C3 | H33 | 74.9° | 95.2° |
| O1 | C2 | C3 | H32 | 43.0° | 24.5° |
| C2 | C3 | C4 | H33 | 121.1° | 120.1° |
| C2 | C3 | C4 | H32 | 121.1° | 120.2° |
| C2 | C3 | C4 | C5 | 35.8° | 48.6° |
| C2 | C3 | H33 | H32 | 116.6° | 119.7° |
| C2 | C3 | C4 | H42 | 156.2° | 168.6° |
| C2 | C3 | C4 | H43 | 84.6° | 71.5° |
| C3 | C4 | C5 | H42 | 120.4° | 120.0° |
| C3 | C4 | C5 | H43 | 120.4° | 120.0° |
| C3 | C4 | C5 | C6 | 158.0° | 146.0° |
| C3 | C4 | C5 | C10 | 27.8° | 33.9° |
| C4 | C3 | H33 | H32 | 116.6° | 119.8° |
| C3 | C4 | H42 | H43 | 118.9° | 120.0° |
| C4 | C5 | C6 | C10 | 174.3° | 180.0° |
| C4 | C5 | C6 | C7 | 178.5° | 180.0° |
| C4 | C5 | C10 | C9 | 179.9° | 180.0° |
| C5 | C4 | C3 | H33 | 85.3° | 71.5° |
| C5 | C4 | C3 | H32 | 156.9° | 168.7° |
| C5 | C4 | H42 | H43 | 118.9° | 119.9° |
| C4 | C5 | C6 | H6 | 1.5° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | BR1 | 178.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.4° | NaN° |
| C6 | C5 | C10 | C9 | 5.6° | 0.1° |
| C6 | C5 | C4 | H42 | 37.6° | 26.0° |
| C6 | C5 | C4 | H43 | 81.6° | 93.9° |
| C10 | C5 | C6 | C7 | 4.2° | 0.0° |
| C5 | C10 | C9 | C8 | 4.2° | 0.1° |
| C10 | C5 | C4 | H42 | 148.2° | 153.9° |
| C10 | C5 | C4 | H43 | 92.5° | 86.1° |
| C10 | C5 | C6 | H6 | 175.8° | 180.0° |
| C5 | C10 | C9 | H9 | 175.8° | 180.0° |
| C6 | C7 | BR1 | C8 | 179.5° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C8 | H8 | 179.9° | 179.9° |
| BR1 | C7 | C8 | C9 | 179.6° | 180.0° |
| BR1 | C7 | C6 | H6 | 1.9° | 0.1° |
| BR1 | C7 | C8 | H8 | 0.4° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.3° | 0.1° |
| C8 | C7 | C6 | H6 | 178.6° | 180.0° |
| C7 | C8 | C9 | H9 | 178.7° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C10 | C9 | C8 | H8 | 178.7° | 179.9° |
| H13 | C1 | H11 | H12 | 120.0° | 120.0° |
| H33 | C3 | C4 | H42 | 35.1° | 48.5° |
| H33 | C3 | C4 | H43 | 154.4° | 168.4° |
| H32 | C3 | C4 | H42 | 82.8° | 71.3° |
| H32 | C3 | C4 | H43 | 36.5° | 48.7° |
| H8 | C8 | C9 | H9 | 1.3° | 0.0° |
