AAA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C1A | sing | 1.47Å | 1.49Å | |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.44Å | Aromatic |
| C1A | C1B | sing | 1.51Å | 1.52Å | |
| C1A | O1B | doub | 1.21Å | 1.27Å | |
| C1B | H1B1 | sing | 1.09Å | 1.12Å | |
| C1B | H1B2 | sing | 1.09Å | 1.12Å | |
| C1B | H1B3 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C4A | sing | 1.51Å | 1.49Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4A | H4A1 | sing | 1.09Å | 1.11Å | |
| C4A | H4A2 | sing | 1.09Å | 1.11Å | |
| C4A | H4A3 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | doub | 1.39Å | 1.45Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | N7 | sing | 1.39Å | 1.43Å | |
| N7 | C8 | sing | 1.46Å | 1.45Å | |
| N7 | HN7 | sing | 0.97Å | 1.01Å | |
| C8 | C8A | sing | 1.51Å | 1.54Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | H8 | sing | 1.09Å | 1.00Å | |
| C8A | N8B | sing | 1.35Å | 1.36Å | |
| C8A | O8B | doub | 1.21Å | 1.24Å | |
| N8B | HN81 | sing | 0.97Å | 1.00Å | |
| N8B | HN82 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.34Å | Aromatic |
| C10 | BR1 | sing | 1.89Å | 1.87Å | |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | BR2 | sing | 1.89Å | 1.85Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1A | C1 | C2 | 118.6° | 120.3° |
| C1A | C1 | C6 | 123.2° | 120.2° |
| C1 | C1A | C1B | 119.1° | 119.9° |
| C1 | C1A | O1B | 123.7° | 120.0° |
| C2 | C1 | C6 | 118.2° | 119.6° |
| C1 | C2 | C3 | 123.5° | 119.9° |
| C1 | C2 | H2 | 119.2° | 120.1° |
| C1 | C6 | C5 | 116.4° | 119.5° |
| C1 | C6 | N7 | 121.7° | 120.3° |
| C1B | C1A | O1B | 117.1° | 120.0° |
| C1A | C1B | H1B1 | 119.1° | 109.4° |
| C1A | C1B | H1B2 | 108.8° | 109.5° |
| C1A | C1B | H1B3 | 108.8° | 109.4° |
| H1B1 | C1B | H1B2 | 108.7° | 109.5° |
| H1B1 | C1B | H1B3 | 108.7° | 109.5° |
| H1B2 | C1B | H1B3 | 101.3° | 109.5° |
| C3 | C2 | H2 | 117.3° | 120.1° |
| C2 | C3 | C4 | 119.8° | 120.4° |
| C2 | C3 | H3 | 119.9° | 119.8° |
| C4 | C3 | H3 | 120.3° | 119.8° |
| C3 | C4 | C4A | 120.4° | 119.7° |
| C3 | C4 | C5 | 119.2° | 120.5° |
| C4A | C4 | C5 | 120.4° | 119.8° |
| C4 | C4A | H4A1 | 120.4° | 109.5° |
| C4 | C4A | H4A2 | 108.2° | 109.5° |
| C4 | C4A | H4A3 | 108.2° | 109.5° |
| C4 | C5 | C6 | 122.9° | 120.1° |
| C4 | C5 | H5 | 116.6° | 120.0° |
| H4A1 | C4A | H4A2 | 108.3° | 109.5° |
| H4A1 | C4A | H4A3 | 108.3° | 109.5° |
| H4A2 | C4A | H4A3 | 101.7° | 109.4° |
| C6 | C5 | H5 | 120.5° | 119.9° |
| C5 | C6 | N7 | 121.9° | 120.2° |
| C6 | N7 | C8 | 125.8° | 120.0° |
| C6 | N7 | HN7 | 117.7° | 120.0° |
| C8 | N7 | HN7 | 116.4° | 120.0° |
| N7 | C8 | C8A | 113.1° | 109.4° |
| N7 | C8 | C9 | 112.2° | 109.5° |
| N7 | C8 | H8 | 112.1° | 109.5° |
| C8A | C8 | C9 | 113.1° | 109.4° |
| C8A | C8 | H8 | 104.5° | 109.5° |
| C8 | C8A | N8B | 122.1° | 120.0° |
| C8 | C8A | O8B | 117.6° | 120.0° |
| C9 | C8 | H8 | 100.9° | 109.4° |
| C8 | C9 | C10 | 119.8° | 120.1° |
| C8 | C9 | C14 | 123.3° | 120.0° |
| N8B | C8A | O8B | 120.1° | 120.0° |
| C8A | N8B | HN81 | 118.3° | 120.1° |
| C8A | N8B | HN82 | 122.3° | 120.0° |
| HN81 | N8B | HN82 | 119.4° | 120.0° |
| C10 | C9 | C14 | 116.9° | 119.9° |
| C9 | C10 | BR1 | 120.0° | 120.0° |
| C9 | C10 | C11 | 121.9° | 120.1° |
| C9 | C14 | C13 | 122.2° | 120.0° |
| C9 | C14 | BR2 | 118.9° | 120.0° |
| BR1 | C10 | C11 | 117.9° | 119.9° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C10 | C11 | H11 | 120.3° | 120.1° |
| C12 | C11 | H11 | 119.7° | 119.9° |
| C11 | C12 | C13 | 118.1° | 120.0° |
| C11 | C12 | H12 | 120.8° | 120.0° |
| C13 | C12 | H12 | 121.1° | 120.0° |
| C12 | C13 | C14 | 120.5° | 120.0° |
| C12 | C13 | H13 | 118.9° | 120.1° |
| C14 | C13 | H13 | 120.6° | 120.0° |
| C13 | C14 | BR2 | 118.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1A | C1 | C2 | C6 | 179.6° | 179.8° |
| C1 | C1A | C1B | O1B | 176.1° | 180.0° |
| C1 | C1A | C1B | H1B1 | 180.0° | 180.0° |
| C1 | C1A | C1B | H1B2 | 54.8° | 60.0° |
| C1 | C1A | C1B | H1B3 | 54.7° | 60.1° |
| C1A | C1 | C2 | C3 | 177.6° | 180.0° |
| C1A | C1 | C2 | H2 | 2.4° | 0.0° |
| C1A | C1 | C6 | C5 | 176.4° | 179.8° |
| C1A | C1 | C6 | N7 | 2.9° | 0.2° |
| C2 | C1 | C1A | C1B | 0.9° | 5.7° |
| C2 | C1 | C1A | O1B | 176.8° | 174.4° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 3.2° | 0.4° |
| C2 | C1 | C6 | N7 | 177.5° | 180.0° |
| C6 | C1 | C1A | C1B | 179.5° | 174.1° |
| C6 | C1 | C1A | O1B | 3.6° | 5.8° |
| C6 | C1 | C2 | C3 | 2.0° | 0.2° |
| C6 | C1 | C2 | H2 | 178.0° | 179.8° |
| C1 | C6 | C5 | C4 | 2.9° | 0.5° |
| C1 | C6 | C5 | N7 | 179.3° | 179.6° |
| C1 | C6 | C5 | H5 | 177.1° | 179.8° |
| C1 | C6 | N7 | C8 | 175.0° | 173.0° |
| C1 | C6 | N7 | HN7 | 0.9° | 6.9° |
| C1A | C1B | H1B1 | H1B2 | 125.2° | 120.0° |
| C1A | C1B | H1B1 | H1B3 | 125.3° | 119.9° |
| C1A | C1B | H1B2 | H1B3 | 114.5° | 120.0° |
| O1B | C1A | C1B | H1B1 | 3.8° | 0.0° |
| O1B | C1A | C1B | H1B2 | 121.3° | 120.0° |
| O1B | C1A | C1B | H1B3 | 129.1° | 120.0° |
| H1B1 | C1B | H1B2 | H1B3 | 114.4° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C4A | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | C4A | C5 | 179.5° | 180.0° |
| C3 | C4 | C4A | H4A1 | 180.0° | 90.0° |
| C3 | C4 | C4A | H4A2 | 54.7° | 149.9° |
| C3 | C4 | C4A | H4A3 | 54.7° | 30.0° |
| C3 | C4 | C5 | C6 | 1.3° | 0.3° |
| C3 | C4 | C5 | H5 | 178.8° | 180.0° |
| H3 | C3 | C4 | C4A | 0.3° | 0.0° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| C4 | C4A | H4A1 | H4A2 | 125.2° | 120.0° |
| C4 | C4A | H4A1 | H4A3 | 125.2° | 120.0° |
| C4 | C4A | H4A2 | H4A3 | 113.8° | 120.0° |
| C4A | C4 | C5 | C6 | 178.3° | 179.7° |
| C4A | C4 | C5 | H5 | 1.7° | 0.0° |
| C5 | C4 | C4A | H4A1 | 0.5° | 90.0° |
| C5 | C4 | C4A | H4A2 | 125.8° | 30.1° |
| C5 | C4 | C4A | H4A3 | 124.8° | 150.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | N7 | 177.8° | 180.0° |
| H4A1 | C4A | H4A2 | H4A3 | 114.0° | 120.0° |
| C5 | C6 | N7 | C8 | 5.8° | 7.5° |
| C5 | C6 | N7 | HN7 | 178.4° | 172.6° |
| H5 | C5 | C6 | N7 | 2.2° | 0.2° |
| C6 | N7 | C8 | HN7 | 175.9° | 179.9° |
| C6 | N7 | C8 | C8A | 131.7° | 80.4° |
| C6 | N7 | C8 | C9 | 98.9° | 159.7° |
| C6 | N7 | C8 | H8 | 13.8° | 39.7° |
| N7 | C8 | C8A | C9 | 128.9° | 120.0° |
| N7 | C8 | C8A | H8 | 122.2° | 120.0° |
| N7 | C8 | C9 | H8 | 119.5° | 120.0° |
| N7 | C8 | C8A | N8B | 127.5° | 9.0° |
| N7 | C8 | C8A | O8B | 57.4° | 171.0° |
| N7 | C8 | C9 | C10 | 116.4° | 130.7° |
| N7 | C8 | C9 | C14 | 61.1° | 49.0° |
| HN7 | N7 | C8 | C8A | 52.4° | 99.7° |
| HN7 | N7 | C8 | C9 | 77.0° | 20.3° |
| HN7 | N7 | C8 | H8 | 170.3° | 140.3° |
| C8A | C8 | C9 | H8 | 111.1° | 120.0° |
| C8 | C8A | N8B | O8B | 175.0° | 180.0° |
| C8 | C8A | N8B | HN81 | 140.8° | 166.9° |
| C8 | C8A | N8B | HN82 | 38.7° | 13.1° |
| C8A | C8 | C9 | C10 | 114.1° | 109.3° |
| C8A | C8 | C9 | C14 | 68.4° | 71.0° |
| C9 | C8 | C8A | N8B | 103.5° | 111.0° |
| C9 | C8 | C8A | O8B | 71.6° | 69.0° |
| C8 | C9 | C10 | C14 | 177.7° | 179.8° |
| C8 | C9 | C10 | BR1 | 0.2° | 0.0° |
| C8 | C9 | C10 | C11 | 175.3° | 179.9° |
| C8 | C9 | C14 | C13 | 178.7° | 179.8° |
| C8 | C9 | C14 | BR2 | 0.6° | 0.2° |
| H8 | C8 | C8A | N8B | 5.3° | 129.1° |
| H8 | C8 | C8A | O8B | 179.6° | 50.9° |
| H8 | C8 | C9 | C10 | 3.0° | 10.7° |
| H8 | C8 | C9 | C14 | 179.4° | 169.1° |
| C8A | N8B | HN81 | HN82 | 179.5° | 180.0° |
| O8B | C8A | N8B | HN81 | 44.3° | 13.1° |
| O8B | C8A | N8B | HN82 | 136.3° | 166.9° |
| C9 | C10 | BR1 | C11 | 175.3° | 179.9° |
| C9 | C10 | C11 | C12 | 5.9° | 0.1° |
| C9 | C10 | C11 | H11 | 174.1° | 180.0° |
| C10 | C9 | C14 | C13 | 3.7° | 0.4° |
| C10 | C9 | C14 | BR2 | 178.2° | 180.0° |
| C14 | C9 | C10 | BR1 | 177.4° | 179.8° |
| C14 | C9 | C10 | C11 | 2.3° | 0.2° |
| C9 | C14 | C13 | C12 | 6.3° | 0.4° |
| C9 | C14 | C13 | BR2 | 178.1° | 179.6° |
| C9 | C14 | C13 | H13 | 173.7° | 179.7° |
| BR1 | C10 | C11 | C12 | 178.9° | 180.0° |
| BR1 | C10 | C11 | H11 | 1.1° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 3.2° | 0.1° |
| C10 | C11 | C12 | H12 | 176.8° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 2.6° | 0.2° |
| C11 | C12 | C13 | H13 | 177.4° | 180.0° |
| H11 | C11 | C12 | C13 | 176.7° | 180.0° |
| H11 | C11 | C12 | H12 | 3.3° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | BR2 | 175.6° | 179.9° |
| H12 | C12 | C13 | C14 | 177.4° | 179.8° |
| H12 | C12 | C13 | H13 | 2.6° | 0.1° |
| H13 | C13 | C14 | BR2 | 4.4° | 0.1° |
