A0S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | N | sing | 1.37Å | 1.42Å | |
| C19 | C12 | sing | 1.50Å | 1.52Å | |
| N | C5 | sing | 1.30Å | 1.36Å | |
| C6 | C5 | sing | 1.50Å | 1.52Å | |
| C6 | N1 | sing | 1.45Å | 1.47Å | |
| O1 | C7 | doub | 1.22Å | 1.23Å | |
| C5 | O | doub | 1.21Å | 1.23Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| N1 | C12 | sing | 1.44Å | 1.47Å | |
| C7 | C8 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| O2 | C8 | sing | 1.35Å | 1.38Å | Aromatic |
| O2 | C11 | sing | 1.34Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.36Å | Aromatic |
| C13 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | BR | sing | 1.89Å | 1.88Å | |
| C11 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | F | sing | 1.35Å | 1.36Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| N | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 121.2° | 120.3° |
| C | C1 | C20 | 120.9° | 120.3° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C2 | C3 | 121.5° | 119.7° |
| C2 | C1 | C20 | 117.9° | 119.4° |
| C1 | C2 | H11 | 119.2° | 120.1° |
| C2 | C3 | C4 | 120.0° | 121.4° |
| C2 | C3 | H10 | 120.0° | 119.3° |
| C3 | C2 | H11 | 119.3° | 120.2° |
| C1 | C20 | C19 | 122.0° | 121.3° |
| C1 | C20 | H12 | 119.0° | 119.3° |
| C3 | C4 | C19 | 119.7° | 118.5° |
| C3 | C4 | N | 119.4° | 115.0° |
| C4 | C3 | H10 | 120.0° | 119.2° |
| C20 | C19 | C4 | 118.9° | 119.7° |
| C20 | C19 | C12 | 122.4° | 115.8° |
| C19 | C20 | H12 | 119.0° | 119.4° |
| C19 | C4 | N | 120.9° | 126.5° |
| C4 | C19 | C12 | 118.7° | 124.5° |
| C4 | N | C5 | 127.3° | 136.8° |
| C4 | N | H16 | 116.3° | 111.6° |
| C19 | C12 | N1 | 112.2° | 114.6° |
| C19 | C12 | C13 | 114.7° | 108.5° |
| C19 | C12 | H5 | 105.1° | 108.3° |
| N | C5 | C6 | 114.2° | 126.6° |
| N | C5 | O | 121.2° | 116.7° |
| C5 | N | H16 | 116.4° | 111.6° |
| C5 | C6 | N1 | 109.2° | 110.2° |
| C6 | C5 | O | 124.6° | 116.7° |
| C5 | C6 | H1 | 109.6° | 109.3° |
| C5 | C6 | H2 | 109.5° | 109.4° |
| C6 | N1 | C7 | 115.3° | 118.3° |
| C6 | N1 | C12 | 118.5° | 123.4° |
| N1 | C6 | H1 | 109.5° | 109.4° |
| N1 | C6 | H2 | 109.5° | 109.4° |
| O1 | C7 | N1 | 121.0° | 120.0° |
| O1 | C7 | C8 | 117.2° | 120.0° |
| C7 | N1 | C12 | 122.7° | 118.3° |
| N1 | C7 | C8 | 121.8° | 120.0° |
| N1 | C12 | C13 | 113.0° | 108.5° |
| N1 | C12 | H5 | 105.7° | 108.4° |
| C7 | C8 | O2 | 116.3° | 126.0° |
| C7 | C8 | C9 | 133.8° | 126.0° |
| C12 | C13 | C18 | 121.3° | 120.0° |
| C12 | C13 | C14 | 120.6° | 120.0° |
| C13 | C12 | H5 | 105.0° | 108.4° |
| C8 | O2 | C11 | 105.4° | 109.4° |
| O2 | C8 | C9 | 109.8° | 108.0° |
| O2 | C11 | BR | 122.0° | 125.7° |
| O2 | C11 | C10 | 110.5° | 108.7° |
| C8 | C9 | C10 | 107.1° | 106.8° |
| C8 | C9 | H3 | 126.5° | 126.6° |
| C18 | C13 | C14 | 118.0° | 120.0° |
| C13 | C18 | C17 | 121.2° | 120.0° |
| C13 | C18 | H9 | 119.4° | 120.0° |
| C13 | C14 | C15 | 121.4° | 120.0° |
| C13 | C14 | H6 | 119.3° | 120.0° |
| C18 | C17 | C16 | 118.2° | 119.9° |
| C18 | C17 | H8 | 120.9° | 120.0° |
| C17 | C18 | H9 | 119.4° | 120.0° |
| BR | C11 | C10 | 127.4° | 125.6° |
| C11 | C10 | C9 | 107.1° | 107.1° |
| C11 | C10 | H4 | 126.4° | 126.4° |
| C10 | C9 | H3 | 126.5° | 126.6° |
| C9 | C10 | H4 | 126.4° | 126.4° |
| C14 | C15 | C16 | 118.2° | 120.0° |
| C15 | C14 | H6 | 119.3° | 120.0° |
| C14 | C15 | H7 | 120.9° | 120.0° |
| C17 | C16 | C15 | 122.9° | 120.0° |
| C17 | C16 | F | 118.6° | 120.0° |
| C16 | C17 | H8 | 120.9° | 120.0° |
| C15 | C16 | F | 118.4° | 120.0° |
| C16 | C15 | H7 | 120.9° | 120.0° |
| H1 | C6 | H2 | 109.5° | 109.2° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C20 | 179.6° | 179.7° |
| C | C1 | C2 | C3 | 179.7° | 179.9° |
| C | C1 | C20 | C19 | 180.0° | 179.7° |
| C | C1 | C2 | H11 | 0.3° | 0.4° |
| C | C1 | C20 | H12 | 0.0° | 0.2° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C1 | C2 | C3 | H11 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C20 | C19 | 0.4° | 0.6° |
| C1 | C2 | C3 | H10 | 179.6° | 179.9° |
| C2 | C1 | C20 | H12 | 179.6° | 179.9° |
| C2 | C1 | C | H13 | 89.8° | 90.0° |
| C2 | C1 | C | H14 | 150.2° | 150.0° |
| C2 | C1 | C | H15 | 30.2° | 30.0° |
| C3 | C2 | C1 | C20 | 0.1° | 0.2° |
| C2 | C3 | C4 | H10 | 180.0° | 179.9° |
| C2 | C3 | C4 | C19 | 0.7° | 0.2° |
| C2 | C3 | C4 | N | 177.5° | 180.0° |
| C1 | C20 | C19 | H12 | 180.0° | 179.5° |
| C1 | C20 | C19 | C4 | 0.1° | 0.9° |
| C1 | C20 | C19 | C12 | 178.3° | 179.0° |
| C20 | C1 | C2 | H11 | 179.9° | 179.9° |
| C20 | C1 | C | H13 | 89.8° | 90.3° |
| C20 | C1 | C | H14 | 30.2° | 29.7° |
| C20 | C1 | C | H15 | 150.2° | 149.7° |
| C3 | C4 | C19 | C20 | 0.4° | 0.7° |
| C3 | C4 | C19 | N | 178.2° | 179.7° |
| C3 | C4 | C19 | C12 | 178.9° | 179.2° |
| C3 | C4 | N | C5 | 139.2° | 165.1° |
| C4 | C3 | C2 | H11 | 179.6° | 179.7° |
| C3 | C4 | N | H16 | 40.8° | 14.9° |
| C20 | C19 | C4 | C12 | 178.5° | 179.9° |
| C20 | C19 | C4 | N | 177.7° | 179.6° |
| C20 | C19 | C12 | N1 | 111.3° | 145.7° |
| C20 | C19 | C12 | C13 | 117.9° | 92.9° |
| C20 | C19 | C12 | H5 | 3.0° | 24.5° |
| C19 | C4 | N | C5 | 39.0° | 15.2° |
| C4 | C19 | C12 | N1 | 67.1° | 34.4° |
| C4 | C19 | C12 | C13 | 63.7° | 87.0° |
| C4 | C19 | C12 | H5 | 178.6° | 155.6° |
| C19 | C4 | C3 | H10 | 179.3° | 179.9° |
| C4 | C19 | C20 | H12 | 179.9° | 179.7° |
| C19 | C4 | N | H16 | 141.0° | 164.8° |
| N | C4 | C19 | C12 | 0.7° | 0.5° |
| C4 | N | C5 | H16 | 180.0° | 180.0° |
| C4 | N | C5 | C6 | 16.4° | 19.4° |
| C4 | N | C5 | O | 163.1° | 160.6° |
| N | C4 | C3 | H10 | 2.5° | 0.1° |
| C19 | C12 | N1 | C6 | 44.1° | 75.4° |
| C19 | C12 | N1 | C7 | 113.8° | 104.6° |
| C19 | C12 | N1 | C13 | 131.7° | 121.3° |
| C19 | C12 | N1 | H5 | 114.0° | 121.2° |
| C19 | C12 | C13 | H5 | 114.9° | 117.4° |
| C19 | C12 | C13 | C18 | 35.9° | 59.3° |
| C19 | C12 | C13 | C14 | 145.7° | 120.4° |
| C12 | C19 | C20 | H12 | 1.7° | 0.5° |
| N | C5 | C6 | O | 179.5° | 180.0° |
| N | C5 | C6 | N1 | 78.8° | 34.5° |
| N | C5 | C6 | H1 | 161.2° | 85.7° |
| N | C5 | C6 | H2 | 41.2° | 154.7° |
| C5 | C6 | N1 | H1 | 120.0° | 120.2° |
| C5 | C6 | N1 | H2 | 120.0° | 120.2° |
| C5 | C6 | N1 | C7 | 159.7° | 110.0° |
| C5 | C6 | N1 | C12 | 40.9° | 70.0° |
| C5 | C6 | H1 | H2 | 120.1° | 119.6° |
| C6 | C5 | N | H16 | 163.6° | 160.6° |
| C6 | N1 | C7 | O1 | 9.8° | 6.8° |
| N1 | C6 | C5 | O | 100.7° | 145.5° |
| C6 | N1 | C7 | C12 | 158.5° | 180.0° |
| C6 | N1 | C7 | C8 | 168.4° | 173.2° |
| C6 | N1 | C12 | C13 | 87.6° | 45.9° |
| N1 | C6 | H1 | H2 | 120.1° | 119.7° |
| C6 | N1 | C12 | H5 | 158.1° | 163.4° |
| O1 | C7 | N1 | C8 | 178.2° | 179.9° |
| O1 | C7 | N1 | C12 | 148.7° | 173.2° |
| O1 | C7 | C8 | O2 | 19.3° | 171.9° |
| O1 | C7 | C8 | C9 | 156.4° | 7.8° |
| O | C5 | C6 | H1 | 19.3° | 94.3° |
| O | C5 | C6 | H2 | 139.3° | 25.3° |
| O | C5 | N | H16 | 16.9° | 19.4° |
| C7 | N1 | C12 | C13 | 114.6° | 134.1° |
| N1 | C7 | C8 | O2 | 162.4° | 8.1° |
| N1 | C7 | C8 | C9 | 21.9° | 172.2° |
| C7 | N1 | C6 | H1 | 39.7° | 129.8° |
| C7 | N1 | C6 | H2 | 80.4° | 10.2° |
| C7 | N1 | C12 | H5 | 0.3° | 16.6° |
| C12 | N1 | C7 | C8 | 33.1° | 6.8° |
| N1 | C12 | C13 | H5 | 114.7° | 117.5° |
| N1 | C12 | C13 | C18 | 166.3° | 65.8° |
| N1 | C12 | C13 | C14 | 15.3° | 114.5° |
| C12 | N1 | C6 | H1 | 160.8° | 50.2° |
| C12 | N1 | C6 | H2 | 79.1° | 169.7° |
| C7 | C8 | O2 | C9 | 176.7° | 179.7° |
| C7 | C8 | O2 | C11 | 175.3° | 179.8° |
| C7 | C8 | C9 | C10 | 175.1° | 180.0° |
| C7 | C8 | C9 | H3 | 4.9° | 0.1° |
| C12 | C13 | C18 | C14 | 178.4° | 179.7° |
| C12 | C13 | C18 | C17 | 177.9° | 179.8° |
| C12 | C13 | C14 | C15 | 178.0° | 179.9° |
| C12 | C13 | C14 | H6 | 2.0° | 0.0° |
| C12 | C13 | C18 | H9 | 2.1° | 0.0° |
| C8 | O2 | C11 | BR | 175.5° | 179.8° |
| C8 | O2 | C11 | C10 | 1.5° | 0.4° |
| O2 | C8 | C9 | C10 | 0.8° | 0.3° |
| O2 | C8 | C9 | H3 | 179.2° | 179.8° |
| C11 | O2 | C8 | C9 | 1.4° | 0.4° |
| O2 | C11 | BR | C10 | 176.5° | 179.7° |
| O2 | C11 | C10 | C9 | 1.1° | 0.3° |
| O2 | C11 | C10 | H4 | 178.9° | 179.7° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C8 | C9 | C10 | H3 | 180.0° | 179.9° |
| C8 | C9 | C10 | H4 | 179.8° | 180.0° |
| C13 | C18 | C17 | H9 | 180.0° | 179.8° |
| C18 | C13 | C14 | C15 | 0.4° | 0.3° |
| C13 | C18 | C17 | C16 | 0.1° | 0.5° |
| C18 | C13 | C12 | H5 | 79.0° | 176.7° |
| C18 | C13 | C14 | H6 | 179.6° | 179.7° |
| C13 | C18 | C17 | H8 | 180.0° | 179.7° |
| C14 | C13 | C18 | C17 | 0.5° | 0.5° |
| C13 | C14 | C15 | H6 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C13 | C12 | H5 | 99.4° | 3.0° |
| C13 | C14 | C15 | H7 | 179.8° | 179.9° |
| C14 | C13 | C18 | H9 | 179.5° | 179.7° |
| C18 | C17 | C16 | H8 | 180.0° | 179.8° |
| C18 | C17 | C16 | C15 | 0.5° | 0.2° |
| C18 | C17 | C16 | F | 177.3° | 179.7° |
| BR | C11 | C10 | C9 | 175.7° | 180.0° |
| BR | C11 | C10 | H4 | 4.3° | 0.0° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | H3 | 179.8° | 179.9° |
| C14 | C15 | C16 | C17 | 0.7° | 0.1° |
| C14 | C15 | C16 | H7 | 180.0° | 179.9° |
| C14 | C15 | C16 | F | 177.2° | 180.0° |
| C17 | C16 | C15 | F | 177.8° | 179.9° |
| C17 | C16 | C15 | H7 | 179.3° | 180.0° |
| C16 | C17 | C18 | H9 | 179.9° | 179.7° |
| C16 | C15 | C14 | H6 | 179.8° | 180.0° |
| C15 | C16 | C17 | H8 | 179.4° | 180.0° |
| F | C16 | C15 | H7 | 2.9° | 0.1° |
| F | C16 | C17 | H8 | 2.7° | 0.1° |
| H3 | C9 | C10 | H4 | 0.2° | 0.1° |
| H6 | C14 | C15 | H7 | 0.2° | 0.1° |
| H8 | C17 | C18 | H9 | 0.1° | 0.1° |
| H10 | C3 | C2 | H11 | 0.4° | 0.4° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
