A1B8J
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 | 1.39Å | 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 | 1.48Å | 1.50Å | |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.39Å | Aromatic |
| C12 | F1 | sing | 1.35Å | 1.35Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | N3 | sing | 1.38Å | 1.37Å | Aromatic |
| N3 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.43Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.51Å | 1.50Å | |
| C13 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H11 | 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 | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | 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 | |
| C14 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 123.2° | 120.0° |
| O1 | C1 | C10 | 120.1° | 120.0° |
| C1 | N1 | C2 | 126.0° | 120.0° |
| N1 | C1 | C10 | 116.6° | 120.0° |
| C1 | N1 | H1 | 117.0° | 120.0° |
| N1 | C2 | C3 | 119.5° | 120.1° |
| N1 | C2 | C7 | 119.4° | 120.1° |
| C2 | N1 | H1 | 117.0° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C3 | C2 | C7 | 120.9° | 119.9° |
| C2 | C3 | H2 | 119.7° | 120.1° |
| C3 | C4 | C5 | 118.7° | 120.1° |
| C3 | C4 | H3 | 120.6° | 120.0° |
| C4 | C3 | H2 | 119.8° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.1° |
| C4 | C5 | C9 | 129.6° | 131.7° |
| C5 | C4 | H3 | 120.6° | 119.9° |
| C5 | C6 | C7 | 120.7° | 120.1° |
| C5 | C6 | C8 | 109.5° | 108.2° |
| C6 | C5 | C9 | 109.3° | 108.2° |
| C7 | C6 | C8 | 129.8° | 131.7° |
| C6 | C7 | C2 | 118.1° | 119.9° |
| C6 | C7 | H4 | 120.9° | 120.0° |
| C6 | C8 | N2 | 101.4° | 105.7° |
| C6 | C8 | H5 | 111.4° | 110.2° |
| C6 | C8 | H6 | 111.4° | 110.2° |
| C8 | N2 | C9 | 108.7° | 103.9° |
| N2 | C8 | H5 | 111.5° | 110.2° |
| N2 | C8 | H6 | 111.4° | 110.2° |
| C8 | N2 | H7 | 109.7° | 111.0° |
| N2 | C9 | C5 | 101.0° | 105.7° |
| C9 | N2 | H7 | 109.7° | 111.0° |
| N2 | C9 | H8 | 111.5° | 110.2° |
| N2 | C9 | H9 | 111.5° | 110.2° |
| C1 | C10 | C11 | 124.2° | 120.0° |
| C1 | C10 | C17 | 115.2° | 120.0° |
| C10 | C11 | C12 | 120.6° | 120.7° |
| C11 | C10 | C17 | 120.6° | 120.1° |
| C10 | C11 | H10 | 119.7° | 119.7° |
| C11 | C12 | F1 | 120.8° | 119.9° |
| C11 | C12 | C13 | 118.5° | 120.2° |
| C12 | C11 | H10 | 119.7° | 119.7° |
| F1 | C12 | C13 | 120.7° | 119.9° |
| C12 | C13 | N3 | 130.7° | 133.2° |
| C12 | C13 | C16 | 121.7° | 119.6° |
| C13 | N3 | C14 | 108.5° | 109.9° |
| N3 | C13 | C16 | 107.6° | 107.1° |
| C13 | N3 | H11 | 125.8° | 125.1° |
| N3 | C14 | C15 | 110.6° | 110.0° |
| C14 | N3 | H11 | 125.7° | 125.0° |
| N3 | C14 | H12 | 124.7° | 125.0° |
| C14 | C15 | C16 | 106.2° | 107.0° |
| C14 | C15 | H13 | 126.9° | 126.5° |
| C15 | C14 | H12 | 124.7° | 125.1° |
| C15 | C16 | C17 | 133.7° | 134.0° |
| C15 | C16 | C13 | 107.1° | 106.0° |
| C16 | C15 | H13 | 126.9° | 126.6° |
| C16 | C17 | C10 | 119.4° | 119.4° |
| C17 | C16 | C13 | 119.2° | 120.0° |
| C16 | C17 | H14 | 120.3° | 120.3° |
| C2 | C7 | H4 | 121.0° | 120.0° |
| C10 | C17 | H14 | 120.3° | 120.3° |
| C5 | C9 | H8 | 111.5° | 110.2° |
| C5 | C9 | H9 | 111.5° | 110.2° |
| H5 | C8 | H6 | 109.5° | 110.3° |
| H8 | C9 | H9 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C10 | 176.1° | 180.0° |
| O1 | C1 | N1 | C2 | 6.0° | 4.7° |
| O1 | C1 | C10 | C11 | 162.3° | 180.0° |
| O1 | C1 | C10 | C17 | 19.4° | 0.0° |
| O1 | C1 | N1 | H1 | 174.0° | 175.6° |
| C1 | N1 | C2 | H1 | 180.0° | 179.7° |
| C1 | N1 | C2 | C3 | 34.2° | 145.0° |
| N1 | C1 | C10 | C11 | 21.5° | 0.1° |
| C1 | N1 | C2 | C7 | 140.8° | 35.6° |
| N1 | C1 | C10 | C17 | 156.8° | 180.0° |
| N1 | C2 | C3 | C7 | 174.9° | 179.4° |
| N1 | C2 | C3 | C4 | 177.2° | 180.0° |
| N1 | C2 | C7 | C6 | 178.4° | 179.7° |
| C2 | N1 | C1 | C10 | 177.8° | 175.3° |
| N1 | C2 | C7 | H4 | 1.6° | 0.3° |
| N1 | C2 | C3 | H2 | 2.8° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.4° | 0.5° |
| C3 | C2 | C7 | C6 | 3.5° | 0.3° |
| C3 | C2 | N1 | H1 | 145.8° | 34.7° |
| C2 | C3 | C4 | H3 | 178.6° | 179.7° |
| C3 | C2 | C7 | H4 | 176.5° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 1.9° | 0.2° |
| C4 | C3 | C2 | C7 | 2.2° | 0.5° |
| C3 | C4 | C5 | C9 | 176.8° | 179.7° |
| C4 | C5 | C6 | C9 | 175.8° | 180.0° |
| C4 | C5 | C6 | C7 | 3.3° | 0.0° |
| C4 | C5 | C6 | C8 | 178.0° | 180.0° |
| C4 | C5 | C9 | N2 | 164.4° | 162.4° |
| C5 | C4 | C3 | H2 | 178.6° | 179.5° |
| C4 | C5 | C9 | H8 | 77.0° | 78.5° |
| C4 | C5 | C9 | H9 | 45.8° | 43.4° |
| C5 | C6 | C7 | C8 | 178.3° | 180.0° |
| C5 | C6 | C8 | N2 | 16.8° | 17.6° |
| C6 | C5 | C9 | N2 | 20.3° | 17.5° |
| C5 | C6 | C7 | C2 | 4.0° | 0.0° |
| C6 | C5 | C4 | H3 | 178.1° | 180.0° |
| C5 | C6 | C7 | H4 | 176.0° | 180.0° |
| C5 | C6 | C8 | H5 | 101.9° | 136.6° |
| C5 | C6 | C8 | H6 | 135.5° | 101.5° |
| C6 | C5 | C9 | H8 | 98.3° | 101.6° |
| C6 | C5 | C9 | H9 | 138.9° | 136.6° |
| C7 | C6 | C8 | N2 | 161.6° | 162.4° |
| C6 | C7 | C2 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | C9 | 179.2° | 180.0° |
| C7 | C6 | C8 | H5 | 79.7° | 43.4° |
| C7 | C6 | C8 | H6 | 43.0° | 78.5° |
| C6 | C8 | N2 | H5 | 118.7° | 119.0° |
| C6 | C8 | N2 | H6 | 118.7° | 119.0° |
| C6 | C8 | N2 | C9 | 30.4° | 27.7° |
| C8 | C6 | C7 | C2 | 177.7° | 180.0° |
| C8 | C6 | C5 | C9 | 2.2° | 0.0° |
| C8 | C6 | C7 | H4 | 2.3° | 0.0° |
| C6 | C8 | H5 | H6 | 123.7° | 121.8° |
| C6 | C8 | N2 | H7 | 150.3° | 91.7° |
| C8 | N2 | C9 | H7 | 119.9° | 119.4° |
| C8 | N2 | C9 | C5 | 31.6° | 27.7° |
| N2 | C8 | H5 | H6 | 123.8° | 121.9° |
| C8 | N2 | C9 | H8 | 87.0° | 91.4° |
| C8 | N2 | C9 | H9 | 150.2° | 146.7° |
| N2 | C9 | C5 | H8 | 118.6° | 119.1° |
| N2 | C9 | C5 | H9 | 118.6° | 119.0° |
| C9 | N2 | C8 | H5 | 88.3° | 146.6° |
| C9 | N2 | C8 | H6 | 149.1° | 91.4° |
| N2 | C9 | H8 | H9 | 124.0° | 121.8° |
| C1 | C10 | C11 | C17 | 178.2° | 180.0° |
| C1 | C10 | C11 | C12 | 179.8° | 180.0° |
| C1 | C10 | C17 | C16 | 179.7° | 180.0° |
| C10 | C1 | N1 | H1 | 2.2° | 4.4° |
| C1 | C10 | C17 | H14 | 0.3° | 0.0° |
| C1 | C10 | C11 | H10 | 0.2° | 0.1° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | F1 | 177.8° | 180.0° |
| C10 | C11 | C12 | C13 | 1.0° | 0.0° |
| C11 | C10 | C17 | C16 | 1.3° | 0.0° |
| C11 | C10 | C17 | H14 | 178.7° | 180.0° |
| C11 | C12 | F1 | C13 | 178.7° | 180.0° |
| C11 | C12 | C13 | N3 | 179.4° | 180.0° |
| C12 | C11 | C10 | C17 | 2.0° | 0.0° |
| C11 | C12 | C13 | C16 | 0.7° | 0.0° |
| F1 | C12 | C13 | N3 | 1.9° | 0.0° |
| F1 | C12 | C13 | C16 | 179.4° | 180.0° |
| F1 | C12 | C11 | H10 | 2.2° | 0.0° |
| C12 | C13 | N3 | C16 | 178.8° | 180.0° |
| C12 | C13 | N3 | C14 | 179.2° | 180.0° |
| C12 | C13 | C16 | C15 | 179.0° | 179.8° |
| C12 | C13 | C16 | C17 | 1.3° | 0.0° |
| C12 | C13 | N3 | H11 | 0.8° | 0.2° |
| C13 | C12 | C11 | H10 | 179.1° | 180.0° |
| C13 | N3 | C14 | H11 | 180.0° | 179.8° |
| C13 | N3 | C14 | C15 | 0.7° | 0.1° |
| N3 | C13 | C16 | C15 | 0.0° | 0.2° |
| N3 | C13 | C16 | C17 | 179.7° | 180.0° |
| C13 | N3 | C14 | H12 | 179.4° | 179.8° |
| N3 | C14 | C15 | H12 | 180.0° | 179.9° |
| N3 | C14 | C15 | C16 | 0.6° | 0.3° |
| C14 | N3 | C13 | C16 | 0.4° | 0.1° |
| N3 | C14 | C15 | H13 | 179.4° | 180.0° |
| C14 | C15 | C16 | H13 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 179.3° | 180.0° |
| C14 | C15 | C16 | C13 | 0.4° | 0.3° |
| C15 | C14 | N3 | H11 | 179.3° | 180.0° |
| C15 | C16 | C17 | C13 | 179.7° | 179.7° |
| C15 | C16 | C17 | C10 | 179.9° | 179.7° |
| C15 | C16 | C17 | H14 | 0.0° | 0.3° |
| C16 | C15 | C14 | H12 | 179.4° | 179.6° |
| C16 | C17 | C10 | H14 | 180.0° | 180.0° |
| C17 | C16 | C15 | H13 | 0.7° | 0.2° |
| C7 | C2 | N1 | H1 | 39.2° | 144.7° |
| C7 | C2 | C3 | H2 | 177.8° | 179.5° |
| C10 | C17 | C16 | C13 | 0.3° | 0.0° |
| C17 | C10 | C11 | H10 | 178.0° | 180.0° |
| C9 | C5 | C4 | H3 | 3.2° | 0.1° |
| C5 | C9 | N2 | H7 | 151.4° | 91.7° |
| C5 | C9 | H8 | H9 | 123.9° | 121.9° |
| C16 | C13 | N3 | H11 | 179.6° | 179.8° |
| C13 | C16 | C15 | H13 | 179.6° | 180.0° |
| C13 | C16 | C17 | H14 | 179.7° | 180.0° |
| H11 | N3 | C14 | H12 | 0.7° | 0.1° |
| H3 | C4 | C3 | H2 | 1.4° | 0.3° |
| H5 | C8 | N2 | H7 | 31.6° | 27.3° |
| H6 | C8 | N2 | H7 | 91.0° | 149.3° |
| H13 | C15 | C14 | H12 | 0.6° | 0.1° |
| H7 | N2 | C9 | H8 | 32.8° | 149.2° |
| H7 | N2 | C9 | H9 | 89.9° | 27.4° |
