A1H93
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.39Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | N2 | sing | 1.29Å | 1.35Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.32Å | Aromatic |
| N3 | C6 | sing | 1.34Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C9 | N4 | sing | 1.34Å | 1.41Å | Aromatic |
| N4 | C13 | doub | 1.31Å | 1.30Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | N5 | sing | 1.33Å | 1.37Å | Aromatic |
| N5 | C16 | doub | 1.31Å | 1.33Å | Aromatic |
| C16 | N6 | sing | 1.34Å | 1.37Å | Aromatic |
| C7 | O2 | sing | 1.43Å | 1.43Å | |
| C6 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| C5 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | F1 | sing | 1.35Å | 1.34Å | |
| C2 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | F2 | sing | 1.35Å | 1.35Å | |
| C17 | N1 | sing | 1.36Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| N6 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | C10 | sing | 1.53Å | 1.52Å | |
| N6 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 114.6° | 117.0° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.4° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C2 | C3 | 125.5° | 120.0° |
| O1 | C2 | C19 | 114.2° | 120.0° |
| C2 | C3 | C4 | 119.2° | 120.0° |
| C3 | C2 | C19 | 119.9° | 120.1° |
| C2 | C3 | H4 | 120.4° | 120.0° |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C3 | C4 | F1 | 117.5° | 120.0° |
| C4 | C3 | H4 | 120.4° | 120.0° |
| C4 | C5 | N1 | 122.2° | 120.0° |
| C4 | C5 | C18 | 119.7° | 120.0° |
| C5 | C4 | F1 | 121.4° | 120.0° |
| C5 | N1 | N2 | 119.6° | 125.9° |
| N1 | C5 | C18 | 117.8° | 120.0° |
| C5 | N1 | C17 | 131.1° | 125.9° |
| N1 | N2 | N3 | 108.9° | 110.3° |
| N2 | N1 | C17 | 109.1° | 108.1° |
| N2 | N3 | C6 | 108.6° | 109.0° |
| N3 | C6 | C7 | 120.4° | 126.7° |
| N3 | C6 | C17 | 107.8° | 106.6° |
| C6 | C7 | C8 | 115.6° | 109.5° |
| C6 | C7 | O2 | 108.4° | 109.5° |
| C7 | C6 | C17 | 131.6° | 126.7° |
| C6 | C7 | H5 | 107.0° | 109.5° |
| C7 | C8 | C9 | 128.0° | 120.2° |
| C8 | C7 | O2 | 111.1° | 109.5° |
| C7 | C8 | N6 | 115.1° | 120.2° |
| C8 | C7 | H5 | 106.7° | 109.4° |
| C8 | C9 | C10 | 121.7° | 119.2° |
| C8 | C9 | N4 | 123.0° | 121.5° |
| C9 | C8 | N6 | 116.2° | 119.7° |
| C9 | C10 | C11 | 124.9° | 117.5° |
| C10 | C9 | N4 | 115.3° | 119.2° |
| C9 | C10 | C12 | 121.7° | 117.5° |
| C9 | C10 | H6 | 113.8° | 115.6° |
| C10 | C11 | C12 | 60.8° | 60.0° |
| C11 | C10 | C12 | 59.1° | 60.0° |
| C11 | C10 | H6 | 113.4° | 117.5° |
| C10 | C11 | H8 | 119.9° | 117.5° |
| C10 | C11 | H7 | 119.9° | 117.5° |
| C11 | C12 | C10 | 60.1° | 60.0° |
| C12 | C11 | H8 | 119.8° | 117.5° |
| C12 | C11 | H7 | 119.9° | 117.5° |
| C11 | C12 | H10 | 120.0° | 117.5° |
| C11 | C12 | H9 | 120.0° | 117.6° |
| C9 | N4 | C13 | 119.6° | 121.5° |
| N4 | C13 | C14 | 119.5° | 119.5° |
| N4 | C13 | H11 | 120.3° | 120.2° |
| C13 | C14 | C15 | 132.4° | 134.6° |
| C13 | C14 | N6 | 120.4° | 119.1° |
| C14 | C13 | H11 | 120.3° | 120.2° |
| C14 | C15 | N5 | 108.3° | 107.4° |
| C15 | C14 | N6 | 107.3° | 106.3° |
| C14 | C15 | H12 | 125.8° | 126.3° |
| C15 | N5 | C16 | 107.1° | 109.9° |
| N5 | C15 | H12 | 125.9° | 126.3° |
| N5 | C16 | N6 | 110.2° | 109.4° |
| N5 | C16 | H17 | 124.9° | 125.3° |
| C16 | N6 | C8 | 132.1° | 134.3° |
| C16 | N6 | C14 | 106.8° | 107.0° |
| N6 | C16 | H17 | 124.9° | 125.3° |
| O2 | C7 | H5 | 107.7° | 109.5° |
| C7 | O2 | H14 | 109.5° | 113.9° |
| C6 | C17 | N1 | 105.5° | 106.0° |
| C6 | C17 | H15 | 127.3° | 127.0° |
| C5 | C18 | C19 | 119.7° | 120.0° |
| C5 | C18 | H16 | 120.1° | 120.1° |
| C2 | C19 | F2 | 119.6° | 120.0° |
| C2 | C19 | C18 | 120.7° | 120.0° |
| F2 | C19 | C18 | 119.7° | 120.0° |
| N1 | C17 | H15 | 127.2° | 126.9° |
| C19 | C18 | H16 | 120.2° | 119.9° |
| C8 | N6 | C14 | 120.9° | 118.7° |
| C12 | C10 | H6 | 113.2° | 117.4° |
| C10 | C12 | H10 | 120.0° | 117.5° |
| C10 | C12 | H9 | 120.0° | 117.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.4° | 109.5° |
| H8 | C11 | H7 | 109.5° | 115.5° |
| H10 | C12 | H9 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 6.2° | 0.0° |
| C1 | O1 | C2 | C19 | 179.2° | 179.5° |
| O1 | C1 | H3 | H2 | 120.0° | 119.9° |
| O1 | C1 | H3 | H1 | 120.0° | 120.1° |
| O1 | C1 | H2 | H1 | 120.0° | 120.0° |
| O1 | C2 | C3 | C19 | 172.6° | 179.5° |
| O1 | C2 | C3 | C4 | 174.0° | 180.0° |
| O1 | C2 | C19 | F2 | 0.2° | 0.5° |
| O1 | C2 | C19 | C18 | 177.6° | 179.7° |
| C2 | O1 | C1 | H3 | 180.0° | 59.9° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H1 | 60.0° | 180.0° |
| O1 | C2 | C3 | H4 | 6.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 2.5° | 0.0° |
| C2 | C3 | C4 | F1 | 174.9° | 179.8° |
| C3 | C2 | C19 | F2 | 173.6° | 180.0° |
| C3 | C2 | C19 | C18 | 4.2° | 0.8° |
| C3 | C4 | C5 | F1 | 172.1° | 179.8° |
| C3 | C4 | C5 | N1 | 176.8° | 179.8° |
| C3 | C4 | C5 | C18 | 3.6° | 0.3° |
| C4 | C3 | C2 | C19 | 1.4° | 0.5° |
| C4 | C5 | N1 | C18 | 173.3° | 180.0° |
| C4 | C5 | N1 | N2 | 134.1° | 0.0° |
| C4 | C5 | N1 | C17 | 40.6° | 179.7° |
| C4 | C5 | C18 | C19 | 0.8° | 0.0° |
| C5 | C4 | C3 | H4 | 177.5° | 180.0° |
| C4 | C5 | C18 | H16 | 179.2° | 179.9° |
| C5 | N1 | N2 | C17 | 175.7° | 179.8° |
| C5 | N1 | N2 | N3 | 177.1° | 180.0° |
| C5 | N1 | C17 | C6 | 177.4° | 179.8° |
| N1 | C5 | C4 | F1 | 11.2° | 0.0° |
| N1 | C5 | C18 | C19 | 174.3° | 180.0° |
| C5 | N1 | C17 | H15 | 2.6° | 0.2° |
| N1 | C5 | C18 | H16 | 5.8° | 0.0° |
| N1 | N2 | N3 | C6 | 0.2° | 0.4° |
| N2 | N1 | C17 | C6 | 2.4° | 0.0° |
| N2 | N1 | C5 | C18 | 39.2° | 180.0° |
| N2 | N1 | C17 | H15 | 177.7° | 180.0° |
| N2 | N3 | C6 | C7 | 177.1° | 179.9° |
| N2 | N3 | C6 | C17 | 1.7° | 0.4° |
| N3 | N2 | N1 | C17 | 1.4° | 0.2° |
| N3 | C6 | C7 | C17 | 174.2° | 179.5° |
| N3 | C6 | C7 | C8 | 25.5° | 55.0° |
| N3 | C6 | C7 | O2 | 100.0° | 65.0° |
| N3 | C6 | C17 | N1 | 2.5° | 0.2° |
| N3 | C6 | C7 | H5 | 144.1° | 175.0° |
| N3 | C6 | C17 | H15 | 177.6° | 179.7° |
| C6 | C7 | C8 | O2 | 124.0° | 120.0° |
| C6 | C7 | C8 | H5 | 118.8° | 120.0° |
| C6 | C7 | C8 | C9 | 110.7° | 113.6° |
| C6 | C7 | O2 | H5 | 115.4° | 120.0° |
| C7 | C6 | C17 | N1 | 177.2° | 179.8° |
| C6 | C7 | C8 | N6 | 78.5° | 66.2° |
| C7 | C6 | C17 | H15 | 2.9° | 0.2° |
| C6 | C7 | O2 | H14 | 180.0° | 60.0° |
| C7 | C8 | C9 | N6 | 170.6° | 179.8° |
| C7 | C8 | C9 | C10 | 4.5° | 0.0° |
| C7 | C8 | C9 | N4 | 176.0° | 180.0° |
| C7 | C8 | N6 | C16 | 6.6° | 0.1° |
| C8 | C7 | O2 | H5 | 116.5° | 120.0° |
| C8 | C7 | C6 | C17 | 160.4° | 125.5° |
| C7 | C8 | N6 | C14 | 178.2° | 180.0° |
| C8 | C7 | O2 | H14 | 52.0° | 60.0° |
| C8 | C9 | C10 | N4 | 179.5° | 180.0° |
| C8 | C9 | C10 | C11 | 147.6° | 113.3° |
| C8 | C9 | N4 | C13 | 0.2° | 0.0° |
| C9 | C8 | N6 | C16 | 178.4° | 179.7° |
| C9 | C8 | C7 | O2 | 125.3° | 126.4° |
| C8 | C9 | C10 | C12 | 140.2° | 178.1° |
| C9 | C8 | N6 | C14 | 6.4° | 0.2° |
| C9 | C8 | C7 | H5 | 8.1° | 6.4° |
| C8 | C9 | C10 | H6 | 0.9° | 32.4° |
| C9 | C10 | C11 | C12 | 109.3° | 107.5° |
| C9 | C10 | C11 | H6 | 146.8° | 145.1° |
| C10 | C9 | N4 | C13 | 179.8° | 180.0° |
| C10 | C9 | C8 | N6 | 175.1° | 179.8° |
| C9 | C10 | C12 | H6 | 141.3° | 145.1° |
| C9 | C10 | C11 | H8 | 141.1° | 144.9° |
| C9 | C10 | C11 | H7 | 0.5° | 0.0° |
| C9 | C10 | C12 | H10 | 136.0° | 0.0° |
| C9 | C10 | C12 | H9 | 4.9° | 145.0° |
| C10 | C11 | C12 | H8 | 109.7° | 107.5° |
| C10 | C11 | C12 | H7 | 109.7° | 107.5° |
| C11 | C10 | C9 | N4 | 31.9° | 66.7° |
| C11 | C10 | C12 | H6 | 104.3° | 107.5° |
| C10 | C11 | H8 | H7 | 144.3° | 145.6° |
| C11 | C10 | C12 | H10 | 109.5° | 107.5° |
| C11 | C10 | C12 | H9 | 109.5° | 107.6° |
| C12 | C11 | H8 | H7 | 144.3° | 145.7° |
| C11 | C12 | H10 | H9 | 144.7° | 145.8° |
| C9 | N4 | C13 | C14 | 3.9° | 0.2° |
| N4 | C9 | C8 | N6 | 5.4° | 0.2° |
| N4 | C9 | C10 | C12 | 40.3° | 1.9° |
| N4 | C9 | C10 | H6 | 178.6° | 147.6° |
| C9 | N4 | C13 | H11 | 176.1° | 180.0° |
| N4 | C13 | C14 | H11 | 180.0° | 179.8° |
| N4 | C13 | C14 | C15 | 176.2° | 179.7° |
| N4 | C13 | C14 | N6 | 2.8° | 0.2° |
| C13 | C14 | C15 | N6 | 179.1° | 180.0° |
| C13 | C14 | C15 | N5 | 177.6° | 180.0° |
| C13 | C14 | N6 | C16 | 178.8° | 179.9° |
| C13 | C14 | N6 | C8 | 2.5° | 0.0° |
| C13 | C14 | C15 | H12 | 2.3° | 0.1° |
| C14 | C15 | N5 | H12 | 180.0° | 180.0° |
| C14 | C15 | N5 | C16 | 4.4° | 0.0° |
| C15 | C14 | N6 | C16 | 1.9° | 0.0° |
| C15 | C14 | N6 | C8 | 178.2° | 180.0° |
| C15 | C14 | C13 | H11 | 3.8° | 0.1° |
| C15 | N5 | C16 | N6 | 5.7° | 0.1° |
| N5 | C15 | C14 | N6 | 1.5° | 0.0° |
| C15 | N5 | C16 | H17 | 174.3° | 179.9° |
| N5 | C16 | N6 | H17 | 180.0° | 179.9° |
| N5 | C16 | N6 | C8 | 179.5° | 180.0° |
| N5 | C16 | N6 | C14 | 4.8° | 0.1° |
| C16 | N5 | C15 | H12 | 175.6° | 180.0° |
| C16 | N6 | C8 | C14 | 175.2° | 179.9° |
| O2 | C7 | C6 | C17 | 74.2° | 114.5° |
| O2 | C7 | C8 | N6 | 45.5° | 53.8° |
| C6 | C17 | N1 | H15 | 180.0° | 180.0° |
| C17 | C6 | C7 | H5 | 41.8° | 5.5° |
| C18 | C5 | C4 | F1 | 175.7° | 180.0° |
| C5 | C18 | C19 | C2 | 3.1° | 0.5° |
| C5 | C18 | C19 | F2 | 174.7° | 179.7° |
| C18 | C5 | N1 | C17 | 146.2° | 0.2° |
| C5 | C18 | C19 | H16 | 180.0° | 179.9° |
| F1 | C4 | C3 | H4 | 5.2° | 0.2° |
| C2 | C19 | F2 | C18 | 177.8° | 179.2° |
| C19 | C2 | C3 | H4 | 178.6° | 179.5° |
| C2 | C19 | C18 | H16 | 176.9° | 179.5° |
| F2 | C19 | C18 | H16 | 5.3° | 0.3° |
| N6 | C8 | C7 | H5 | 162.7° | 173.8° |
| C8 | N6 | C16 | H17 | 0.5° | 0.2° |
| C10 | C12 | H10 | H9 | 144.6° | 145.6° |
| N6 | C14 | C13 | H11 | 177.2° | 180.0° |
| N6 | C14 | C15 | H12 | 178.5° | 180.0° |
| C14 | N6 | C16 | H17 | 175.2° | 179.9° |
| H5 | C7 | O2 | H14 | 64.5° | 180.0° |
| H6 | C10 | C11 | H8 | 5.7° | 0.1° |
| H6 | C10 | C11 | H7 | 146.3° | 145.1° |
| H6 | C10 | C12 | H10 | 5.3° | 145.0° |
| H6 | C10 | C12 | H9 | 146.2° | 0.1° |
| H3 | C1 | H2 | H1 | 119.9° | 120.1° |
| H8 | C11 | C12 | H10 | 0.2° | 145.1° |
| H8 | C11 | C12 | H9 | 140.8° | 0.1° |
| H7 | C11 | C12 | H10 | 140.8° | 0.0° |
| H7 | C11 | C12 | H9 | 0.2° | 145.1° |
