A1B8R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C2 | sing | 1.40Å | 1.42Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | N2 | sing | 1.48Å | 1.47Å | |
| N2 | C9 | sing | 1.48Å | 1.47Å | |
| C1 | C10 | sing | 1.47Å | 1.50Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | N3 | sing | 1.36Å | 1.39Å | Aromatic |
| N3 | C15 | doub | 1.30Å | 1.32Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.48Å | |
| C16 | F1 | sing | 1.40Å | 1.33Å | |
| C16 | F2 | sing | 1.40Å | 1.32Å | |
| C16 | F3 | sing | 1.40Å | 1.33Å | |
| C15 | N4 | sing | 1.36Å | 1.35Å | Aromatic |
| N4 | C17 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C9 | sing | 1.51Å | 1.50Å | |
| C14 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 1.01Å | 1.00Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 123.2° | 120.0° |
| O1 | C1 | C10 | 119.6° | 120.0° |
| C1 | N1 | C2 | 127.3° | 120.0° |
| N1 | C1 | C10 | 117.1° | 120.0° |
| C1 | N1 | H1 | 116.3° | 120.0° |
| N1 | C2 | C3 | 120.5° | 120.1° |
| N1 | C2 | C7 | 118.8° | 120.1° |
| C2 | N1 | H1 | 116.4° | 120.0° |
| C2 | C3 | C4 | 120.3° | 119.9° |
| C3 | C2 | C7 | 120.6° | 119.8° |
| C2 | C3 | H2 | 119.9° | 120.1° |
| C3 | C4 | C5 | 118.9° | 120.1° |
| C3 | C4 | H3 | 120.5° | 120.0° |
| C4 | C3 | H2 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.1° |
| C4 | C5 | C9 | 129.7° | 131.7° |
| C5 | C4 | H3 | 120.6° | 119.9° |
| C5 | C6 | C7 | 120.6° | 120.1° |
| C5 | C6 | C8 | 109.6° | 108.3° |
| C6 | C5 | C9 | 109.4° | 108.2° |
| C7 | C6 | C8 | 129.7° | 131.7° |
| C6 | C7 | C2 | 118.4° | 120.0° |
| C6 | C7 | H4 | 120.8° | 120.0° |
| C6 | C8 | N2 | 101.6° | 105.6° |
| C6 | C8 | H5 | 111.4° | 110.2° |
| C6 | C8 | H6 | 111.4° | 110.2° |
| C8 | N2 | C9 | 108.9° | 103.9° |
| N2 | C8 | H5 | 111.4° | 110.2° |
| N2 | C8 | H6 | 111.4° | 110.2° |
| C8 | N2 | H7 | 109.6° | 111.0° |
| N2 | C9 | C5 | 101.4° | 105.7° |
| C9 | N2 | H7 | 109.6° | 111.0° |
| N2 | C9 | H8 | 111.5° | 110.2° |
| N2 | C9 | H9 | 111.5° | 110.2° |
| C1 | C10 | C11 | 122.6° | 120.3° |
| C1 | C10 | C17 | 120.1° | 120.3° |
| C10 | C11 | C12 | 121.6° | 120.3° |
| C11 | C10 | C17 | 117.3° | 119.5° |
| C10 | C11 | H10 | 119.2° | 119.8° |
| C11 | C12 | C13 | 121.1° | 120.7° |
| C12 | C11 | H10 | 119.2° | 119.8° |
| C11 | C12 | H11 | 119.5° | 119.7° |
| C12 | C13 | C14 | 118.2° | 120.1° |
| C12 | C13 | H12 | 120.9° | 120.0° |
| C13 | C12 | H11 | 119.4° | 119.6° |
| C13 | C14 | N3 | 130.2° | 133.4° |
| C13 | C14 | C17 | 121.2° | 119.6° |
| C14 | C13 | H12 | 120.9° | 120.0° |
| C14 | N3 | C15 | 106.0° | 109.5° |
| N3 | C14 | C17 | 108.6° | 106.9° |
| N3 | C15 | C16 | 123.6° | 125.0° |
| N3 | C15 | N4 | 111.7° | 110.0° |
| C15 | C16 | F1 | 112.1° | 109.5° |
| C15 | C16 | F2 | 111.9° | 109.5° |
| C15 | C16 | F3 | 112.4° | 109.5° |
| C16 | C15 | N4 | 124.6° | 125.0° |
| F1 | C16 | F2 | 106.6° | 109.5° |
| F1 | C16 | F3 | 106.7° | 109.5° |
| F2 | C16 | F3 | 106.8° | 109.5° |
| C15 | N4 | C17 | 108.0° | 107.4° |
| C15 | N4 | H13 | 126.0° | 126.3° |
| N4 | C17 | C10 | 133.9° | 134.0° |
| N4 | C17 | C14 | 105.6° | 106.2° |
| C17 | N4 | H13 | 126.0° | 126.3° |
| C2 | C7 | H4 | 120.8° | 120.0° |
| C10 | C17 | C14 | 120.4° | 119.8° |
| C5 | C9 | H8 | 111.5° | 110.2° |
| C5 | C9 | H9 | 111.4° | 110.2° |
| H5 | C8 | H6 | 109.5° | 110.3° |
| H8 | C9 | H9 | 109.4° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C10 | 177.0° | 179.9° |
| O1 | C1 | N1 | C2 | 10.8° | 4.6° |
| O1 | C1 | C10 | C11 | 162.7° | 180.0° |
| O1 | C1 | C10 | C17 | 19.5° | 0.1° |
| O1 | C1 | N1 | H1 | 169.2° | 175.7° |
| C1 | N1 | C2 | H1 | 180.0° | 179.7° |
| C1 | N1 | C2 | C3 | 35.8° | 145.0° |
| N1 | C1 | C10 | C11 | 20.2° | 0.1° |
| C1 | N1 | C2 | C7 | 139.8° | 35.6° |
| N1 | C1 | C10 | C17 | 157.6° | 180.0° |
| N1 | C2 | C3 | C7 | 175.5° | 179.4° |
| N1 | C2 | C3 | C4 | 178.4° | 180.0° |
| N1 | C2 | C7 | C6 | 178.6° | 179.7° |
| C2 | N1 | C1 | C10 | 172.2° | 175.3° |
| N1 | C2 | C7 | H4 | 1.4° | 0.3° |
| N1 | C2 | C3 | H2 | 1.6° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 5.0° | 0.6° |
| C3 | C2 | C7 | C6 | 5.9° | 0.3° |
| C3 | C2 | N1 | H1 | 144.2° | 34.8° |
| C2 | C3 | C4 | H3 | 175.0° | 179.7° |
| C3 | C2 | C7 | H4 | 174.1° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 3.9° | 0.3° |
| C4 | C3 | C2 | C7 | 6.1° | 0.6° |
| C3 | C4 | C5 | C9 | 180.0° | 179.8° |
| C4 | C5 | C6 | C9 | 176.8° | 180.0° |
| C4 | C5 | C6 | C7 | 3.9° | 0.0° |
| C4 | C5 | C6 | C8 | 178.3° | 180.0° |
| C4 | C5 | C9 | N2 | 164.9° | 162.5° |
| C5 | C4 | C3 | H2 | 175.0° | 179.4° |
| C4 | C5 | C9 | H8 | 76.4° | 78.5° |
| C4 | C5 | C9 | H9 | 46.1° | 43.5° |
| C5 | C6 | C7 | C8 | 177.3° | 180.0° |
| C5 | C6 | C8 | N2 | 16.5° | 17.5° |
| C6 | C5 | C9 | N2 | 18.7° | 17.5° |
| C5 | C6 | C7 | C2 | 4.8° | 0.0° |
| C6 | C5 | C4 | H3 | 176.1° | 180.0° |
| C5 | C6 | C7 | H4 | 175.2° | 180.0° |
| C5 | C6 | C8 | H5 | 102.3° | 136.6° |
| C5 | C6 | C8 | H6 | 135.2° | 101.5° |
| C6 | C5 | C9 | H8 | 100.0° | 101.5° |
| C6 | C5 | C9 | H9 | 137.4° | 136.6° |
| C7 | C6 | C8 | N2 | 161.1° | 162.5° |
| C6 | C7 | C2 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | C9 | 179.3° | 180.0° |
| C7 | C6 | C8 | H5 | 80.2° | 43.5° |
| C7 | C6 | C8 | H6 | 42.4° | 78.5° |
| C6 | C8 | N2 | H5 | 118.7° | 119.0° |
| C6 | C8 | N2 | H6 | 118.7° | 119.0° |
| C6 | C8 | N2 | C9 | 28.9° | 27.7° |
| C8 | C6 | C7 | C2 | 177.9° | 179.9° |
| C8 | C6 | C5 | C9 | 1.4° | 0.0° |
| C8 | C6 | C7 | H4 | 2.1° | 0.0° |
| C6 | C8 | H5 | H6 | 123.6° | 121.9° |
| C6 | C8 | N2 | H7 | 148.8° | 91.7° |
| C8 | N2 | C9 | H7 | 119.9° | 119.3° |
| C8 | N2 | C9 | C5 | 29.7° | 27.7° |
| N2 | C8 | H5 | H6 | 123.6° | 121.9° |
| C8 | N2 | C9 | H8 | 89.0° | 91.4° |
| C8 | N2 | C9 | H9 | 148.4° | 146.7° |
| N2 | C9 | C5 | H8 | 118.7° | 119.0° |
| N2 | C9 | C5 | H9 | 118.7° | 119.0° |
| C9 | N2 | C8 | H5 | 89.8° | 146.7° |
| C9 | N2 | C8 | H6 | 147.7° | 91.4° |
| N2 | C9 | H8 | H9 | 123.8° | 121.9° |
| C1 | C10 | C11 | C17 | 177.8° | 179.9° |
| C1 | C10 | C11 | C12 | 179.7° | 180.0° |
| C1 | C10 | C17 | N4 | 0.6° | 0.1° |
| C1 | C10 | C17 | C14 | 177.9° | 180.0° |
| C10 | C1 | N1 | H1 | 7.8° | 4.4° |
| C1 | C10 | C11 | H10 | 0.3° | 0.1° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 3.2° | 0.1° |
| C11 | C10 | C17 | N4 | 177.3° | 180.0° |
| C11 | C10 | C17 | C14 | 0.1° | 0.1° |
| C10 | C11 | C12 | H11 | 176.8° | 179.9° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.5° | 0.0° |
| C12 | C11 | C10 | C17 | 1.9° | 0.1° |
| C11 | C12 | C13 | H12 | 177.5° | 180.0° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | N3 | 179.0° | 180.0° |
| C12 | C13 | C14 | C17 | 0.6° | 0.0° |
| C13 | C12 | C11 | H10 | 176.8° | 180.0° |
| C13 | C14 | N3 | C17 | 179.7° | 180.0° |
| C13 | C14 | N3 | C15 | 179.8° | 179.9° |
| C13 | C14 | C17 | N4 | 178.6° | 180.0° |
| C13 | C14 | C17 | C10 | 0.6° | 0.0° |
| C14 | C13 | C12 | H11 | 177.5° | 179.9° |
| C14 | N3 | C15 | C16 | 177.6° | 180.0° |
| C14 | N3 | C15 | N4 | 0.9° | 0.1° |
| N3 | C14 | C17 | N4 | 1.7° | 0.1° |
| N3 | C14 | C17 | C10 | 179.7° | 180.0° |
| N3 | C14 | C13 | H12 | 1.0° | 0.0° |
| N3 | C15 | C16 | N4 | 176.3° | 179.9° |
| N3 | C15 | C16 | F1 | 36.6° | 15.0° |
| N3 | C15 | C16 | F2 | 156.3° | 135.0° |
| N3 | C15 | C16 | F3 | 83.6° | 105.0° |
| N3 | C15 | N4 | C17 | 2.0° | 0.0° |
| C15 | N3 | C14 | C17 | 0.5° | 0.1° |
| N3 | C15 | N4 | H13 | 178.0° | 180.0° |
| C15 | C16 | F1 | F2 | 122.7° | 120.0° |
| C15 | C16 | F1 | F3 | 123.4° | 120.0° |
| C15 | C16 | F2 | F3 | 123.3° | 120.0° |
| C16 | C15 | N4 | C17 | 178.7° | 180.0° |
| C16 | C15 | N4 | H13 | 1.3° | 0.0° |
| F1 | C16 | F2 | F3 | 113.8° | 120.0° |
| F1 | C16 | C15 | N4 | 139.7° | 165.0° |
| F2 | C16 | C15 | N4 | 20.0° | 45.0° |
| F3 | C16 | C15 | N4 | 100.1° | 75.0° |
| C15 | N4 | C17 | H13 | 180.0° | 180.0° |
| C15 | N4 | C17 | C10 | 179.9° | 179.9° |
| C15 | N4 | C17 | C14 | 2.2° | 0.0° |
| N4 | C17 | C10 | C14 | 177.3° | 179.9° |
| C7 | C2 | N1 | H1 | 40.3° | 144.6° |
| C7 | C2 | C3 | H2 | 173.9° | 179.4° |
| C17 | C10 | C11 | H10 | 178.1° | 180.0° |
| C10 | C17 | N4 | H13 | 0.2° | 0.1° |
| C9 | C5 | C4 | H3 | 0.0° | 0.0° |
| C5 | C9 | N2 | H7 | 149.6° | 91.7° |
| C5 | C9 | H8 | H9 | 123.7° | 121.9° |
| C17 | C14 | C13 | H12 | 179.3° | 180.0° |
| C14 | C17 | N4 | H13 | 177.8° | 180.0° |
| H3 | C4 | C3 | H2 | 5.0° | 0.3° |
| H5 | C8 | N2 | H7 | 30.1° | 27.3° |
| H6 | C8 | N2 | H7 | 92.4° | 149.2° |
| H12 | C13 | C12 | H11 | 2.5° | 0.0° |
| H7 | N2 | C9 | H8 | 30.9° | 149.3° |
| H7 | N2 | C9 | H9 | 91.7° | 27.3° |
| H10 | C11 | C12 | H11 | 3.2° | 0.0° |
