A1AN0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C1 | C3 | sing | 1.53Å | 1.55Å | |
| N | C3 | sing | 1.46Å | 1.46Å | |
| C4 | N | sing | 1.38Å | 1.36Å | |
| C4 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| BR | C7 | sing | 1.89Å | 1.85Å | |
| C7 | C8 | doub | 1.34Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.44Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.50Å | 1.51Å | |
| C14 | C15 | sing | 1.52Å | 1.52Å | |
| C15 | C16 | sing | 1.54Å | 1.53Å | |
| C16 | S | sing | 1.82Å | 1.76Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.45Å | |
| C17 | S | sing | 1.77Å | 1.73Å | |
| C13 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 109.9° | 109.5° |
| C | C1 | C3 | 111.9° | 109.4° |
| C | C1 | H5 | 108.0° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C2 | C1 | C3 | 111.4° | 109.5° |
| C2 | C1 | H5 | 107.7° | 109.5° |
| C1 | C2 | H8 | 109.5° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.4° |
| C1 | C3 | N | 109.8° | 109.5° |
| C1 | C3 | C10 | 112.6° | 109.4° |
| C1 | C3 | H | 107.2° | 109.5° |
| C3 | C1 | H5 | 107.8° | 109.5° |
| C3 | N | C4 | 124.7° | 120.0° |
| N | C3 | C10 | 111.2° | 109.5° |
| N | C3 | H | 108.3° | 109.5° |
| C3 | N | H9 | 105.6° | 120.0° |
| N | C4 | N1 | 118.9° | 120.8° |
| N | C4 | C9 | 121.3° | 120.8° |
| C4 | N | H9 | 105.5° | 120.0° |
| C4 | N1 | C5 | 117.2° | 121.0° |
| N1 | C4 | C9 | 119.8° | 118.4° |
| N1 | C5 | N2 | 129.0° | 122.7° |
| N1 | C5 | H10 | 115.5° | 118.6° |
| C5 | N2 | C6 | 112.5° | 120.7° |
| N2 | C5 | H10 | 115.5° | 118.6° |
| N2 | C6 | N3 | 125.4° | 134.3° |
| N2 | C6 | C9 | 125.5° | 118.5° |
| C6 | N3 | C7 | 107.1° | 110.0° |
| N3 | C6 | C9 | 109.0° | 107.1° |
| C6 | N3 | H1 | 126.5° | 124.9° |
| N3 | C7 | BR | 121.2° | 125.1° |
| N3 | C7 | C8 | 111.3° | 109.8° |
| C7 | N3 | H1 | 126.5° | 125.0° |
| BR | C7 | C8 | 127.1° | 125.1° |
| C7 | C8 | C9 | 105.2° | 106.8° |
| C7 | C8 | H11 | 127.4° | 126.6° |
| C8 | C9 | C4 | 136.8° | 135.2° |
| C8 | C9 | C6 | 107.4° | 106.2° |
| C9 | C8 | H11 | 127.4° | 126.6° |
| C4 | C9 | C6 | 115.8° | 118.6° |
| C3 | C10 | C11 | 121.5° | 120.3° |
| C3 | C10 | C18 | 120.7° | 120.3° |
| C10 | C3 | H | 107.5° | 109.4° |
| C10 | C11 | C12 | 121.1° | 119.9° |
| C11 | C10 | C18 | 117.8° | 119.4° |
| C10 | C11 | H12 | 119.5° | 120.0° |
| C11 | C12 | C13 | 122.3° | 121.0° |
| C11 | C12 | H13 | 118.9° | 119.5° |
| C12 | C11 | H12 | 119.5° | 120.1° |
| C12 | C13 | C14 | 119.5° | 116.5° |
| C12 | C13 | C17 | 116.2° | 118.8° |
| C13 | C12 | H13 | 118.8° | 119.5° |
| C13 | C14 | C15 | 113.6° | 113.9° |
| C14 | C13 | C17 | 124.2° | 124.7° |
| C13 | C14 | H15 | 108.4° | 108.6° |
| C13 | C14 | H14 | 108.4° | 108.6° |
| C14 | C15 | C16 | 110.0° | 109.1° |
| C14 | C15 | H16 | 109.4° | 109.6° |
| C14 | C15 | H17 | 109.3° | 109.6° |
| C15 | C14 | H15 | 108.4° | 108.6° |
| C15 | C14 | H14 | 108.5° | 108.6° |
| C15 | C16 | S | 111.5° | 107.0° |
| C16 | C15 | H16 | 109.3° | 109.5° |
| C16 | C15 | H17 | 109.3° | 109.5° |
| C15 | C16 | H19 | 109.0° | 110.0° |
| C15 | C16 | H18 | 108.9° | 110.0° |
| C16 | S | O | 109.2° | 110.7° |
| C16 | S | O1 | 109.4° | 110.7° |
| C16 | S | C17 | 105.1° | 103.6° |
| S | C16 | H19 | 109.0° | 110.0° |
| S | C16 | H18 | 109.0° | 109.9° |
| O | S | O1 | 117.2° | 121.1° |
| O | S | C17 | 107.0° | 104.4° |
| O1 | S | C17 | 108.2° | 104.4° |
| S | C17 | C13 | 121.5° | 121.9° |
| S | C17 | C18 | 116.6° | 117.9° |
| C13 | C17 | C18 | 121.8° | 120.2° |
| C17 | C18 | C10 | 120.8° | 120.7° |
| C17 | C18 | H20 | 119.6° | 119.6° |
| C10 | C18 | H20 | 119.6° | 119.7° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H19 | C16 | H18 | 109.5° | 109.9° |
| H15 | C14 | H14 | 109.5° | 108.4° |
| H8 | C2 | H7 | 109.4° | 109.5° |
| H8 | C2 | H6 | 109.4° | 109.5° |
| H7 | C2 | H6 | 109.5° | 109.5° |
| H4 | C | H2 | 109.5° | 109.5° |
| H4 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 124.6° | 119.9° |
| C | C1 | C2 | H5 | 117.4° | 120.0° |
| C | C1 | C3 | H5 | 118.6° | 120.0° |
| C | C1 | C3 | N | 177.5° | 60.0° |
| C | C1 | C3 | C10 | 53.1° | 180.0° |
| C | C1 | C3 | H | 65.0° | 60.0° |
| C | C1 | C2 | H8 | 180.0° | 60.0° |
| C | C1 | C2 | H7 | 60.0° | 60.1° |
| C | C1 | C2 | H6 | 60.0° | 180.0° |
| C1 | C | H4 | H2 | 120.0° | 119.9° |
| C1 | C | H4 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | C3 | H5 | 118.0° | 120.0° |
| C2 | C1 | C3 | N | 59.1° | 180.0° |
| C2 | C1 | C3 | C10 | 176.5° | 60.0° |
| C2 | C1 | C3 | H | 58.4° | 59.9° |
| C1 | C2 | H8 | H7 | 120.0° | 120.0° |
| C1 | C2 | H8 | H6 | 120.0° | 120.0° |
| C1 | C2 | H7 | H6 | 120.0° | 120.0° |
| C2 | C1 | C | H4 | 180.0° | 180.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C2 | C1 | C | H3 | 60.0° | 59.9° |
| C1 | C3 | N | C10 | 125.3° | 120.0° |
| C1 | C3 | N | H | 116.8° | 120.0° |
| C1 | C3 | N | C4 | 141.4° | 85.1° |
| C1 | C3 | C10 | H | 117.9° | 120.0° |
| C1 | C3 | C10 | C11 | 111.2° | 80.0° |
| C1 | C3 | C10 | C18 | 70.9° | 100.3° |
| C3 | C1 | C2 | H8 | 55.4° | 59.9° |
| C3 | C1 | C2 | H7 | 175.4° | 180.0° |
| C3 | C1 | C2 | H6 | 64.6° | 60.0° |
| C3 | C1 | C | H4 | 55.8° | 60.0° |
| C3 | C1 | C | H2 | 64.3° | 180.0° |
| C3 | C1 | C | H3 | 175.7° | 60.0° |
| C1 | C3 | N | H9 | 96.6° | 95.0° |
| C3 | N | C4 | H9 | 122.1° | 180.0° |
| C3 | N | C4 | N1 | 13.3° | 0.0° |
| C3 | N | C4 | C9 | 168.6° | 180.0° |
| N | C3 | C10 | H | 118.4° | 120.0° |
| N | C3 | C10 | C11 | 125.1° | 40.0° |
| N | C3 | C10 | C18 | 52.7° | 139.8° |
| N | C3 | C1 | H5 | 58.9° | 60.0° |
| N | C4 | N1 | C9 | 178.1° | 179.9° |
| N | C4 | N1 | C5 | 177.1° | 180.0° |
| N | C4 | C9 | C8 | 2.9° | 0.1° |
| N | C4 | C9 | C6 | 175.6° | 180.0° |
| C4 | N | C3 | C10 | 93.4° | 155.0° |
| C4 | N | C3 | H | 24.6° | 35.0° |
| C4 | N1 | C5 | N2 | 2.0° | 0.0° |
| N1 | C4 | C9 | C8 | 179.0° | 179.9° |
| N1 | C4 | C9 | C6 | 2.5° | 0.0° |
| C4 | N1 | C5 | H10 | 178.0° | 180.0° |
| N1 | C4 | N | H9 | 135.4° | 180.0° |
| N1 | C5 | N2 | H10 | 180.0° | 179.9° |
| N1 | C5 | N2 | C6 | 3.0° | 0.1° |
| C5 | N1 | C4 | C9 | 1.0° | 0.0° |
| C5 | N2 | C6 | N3 | 177.6° | 179.9° |
| C5 | N2 | C6 | C9 | 1.1° | 0.0° |
| N2 | C6 | N3 | C9 | 178.9° | 180.0° |
| N2 | C6 | N3 | C7 | 179.8° | 179.9° |
| N2 | C6 | C9 | C8 | 179.7° | 179.9° |
| N2 | C6 | C9 | C4 | 1.4° | 0.0° |
| N2 | C6 | N3 | H1 | 0.2° | 0.0° |
| C6 | N2 | C5 | H10 | 177.0° | 180.0° |
| C6 | N3 | C7 | H1 | 180.0° | 180.0° |
| C6 | N3 | C7 | BR | 172.3° | 180.0° |
| C6 | N3 | C7 | C8 | 1.4° | 0.0° |
| N3 | C6 | C9 | C8 | 0.8° | 0.0° |
| N3 | C6 | C9 | C4 | 179.7° | 179.9° |
| N3 | C7 | BR | C8 | 172.7° | 180.0° |
| N3 | C7 | C8 | C9 | 0.9° | 0.0° |
| C7 | N3 | C6 | C9 | 1.3° | 0.0° |
| N3 | C7 | C8 | H11 | 179.1° | 179.9° |
| BR | C7 | C8 | C9 | 172.4° | 180.0° |
| BR | C7 | N3 | H1 | 7.7° | 0.0° |
| BR | C7 | C8 | H11 | 7.6° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C7 | C8 | C9 | C4 | 178.5° | 179.9° |
| C7 | C8 | C9 | C6 | 0.1° | 0.0° |
| C8 | C7 | N3 | H1 | 178.6° | 180.0° |
| C8 | C9 | C4 | C6 | 178.5° | 179.9° |
| C4 | C9 | C8 | H11 | 1.5° | 0.2° |
| C9 | C4 | N | H9 | 46.6° | 0.0° |
| C9 | C6 | N3 | H1 | 178.7° | 180.0° |
| C6 | C9 | C8 | H11 | 179.9° | 179.9° |
| C3 | C10 | C11 | C18 | 177.9° | 179.8° |
| C3 | C10 | C11 | C12 | 176.9° | 180.0° |
| C3 | C10 | C18 | C17 | 176.6° | 179.7° |
| C3 | C10 | C11 | H12 | 3.1° | 0.0° |
| C3 | C10 | C18 | H20 | 3.4° | 0.3° |
| C10 | C3 | C1 | H5 | 65.5° | 60.0° |
| C10 | C3 | N | H9 | 28.7° | 25.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.3° | 0.1° |
| C11 | C10 | C18 | C17 | 1.3° | 0.1° |
| C10 | C11 | C12 | H13 | 178.6° | 179.9° |
| C11 | C10 | C18 | H20 | 178.7° | 179.9° |
| C11 | C10 | C3 | H | 6.7° | 160.1° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 176.1° | 179.5° |
| C11 | C12 | C13 | C17 | 1.8° | 0.3° |
| C12 | C11 | C10 | C18 | 1.0° | 0.2° |
| C12 | C13 | C14 | C17 | 177.7° | 179.8° |
| C12 | C13 | C14 | C15 | 154.3° | 156.5° |
| C12 | C13 | C17 | S | 175.6° | 179.0° |
| C12 | C13 | C17 | C18 | 2.1° | 0.7° |
| C12 | C13 | C14 | H15 | 33.6° | 82.4° |
| C12 | C13 | C14 | H14 | 85.1° | 35.3° |
| C13 | C12 | C11 | H12 | 178.7° | 179.9° |
| C13 | C14 | C15 | H15 | 120.6° | 121.1° |
| C13 | C14 | C15 | H14 | 120.6° | 121.2° |
| C13 | C14 | C15 | C16 | 58.3° | 61.2° |
| C14 | C13 | C17 | S | 6.6° | 1.2° |
| C14 | C13 | C17 | C18 | 175.6° | 179.1° |
| C13 | C14 | C15 | H16 | 61.8° | 58.6° |
| C13 | C14 | C15 | H17 | 178.3° | 178.8° |
| C13 | C14 | H15 | H14 | 118.1° | 117.8° |
| C14 | C13 | C12 | H13 | 4.0° | 0.6° |
| C14 | C15 | C16 | H16 | 120.1° | 119.9° |
| C14 | C15 | C16 | H17 | 120.1° | 119.9° |
| C14 | C15 | C16 | S | 66.4° | 71.6° |
| C15 | C14 | C13 | C17 | 28.0° | 23.7° |
| C14 | C15 | H16 | H17 | 119.8° | 120.2° |
| C14 | C15 | C16 | H19 | 173.3° | 47.9° |
| C14 | C15 | C16 | H18 | 53.9° | 169.1° |
| C15 | C14 | H15 | H14 | 118.2° | 117.8° |
| C15 | C16 | S | H19 | 120.3° | 119.4° |
| C15 | C16 | S | H18 | 120.3° | 119.4° |
| C15 | C16 | S | O | 72.9° | 156.4° |
| C15 | C16 | S | O1 | 157.5° | 66.4° |
| C15 | C16 | S | C17 | 41.6° | 45.0° |
| C16 | C15 | H16 | H17 | 119.7° | 120.2° |
| C15 | C16 | H19 | H18 | 119.1° | 121.2° |
| C16 | C15 | C14 | H15 | 178.9° | 59.9° |
| C16 | C15 | C14 | H14 | 62.3° | 177.6° |
| C16 | S | O | O1 | 125.1° | 132.0° |
| C16 | S | O | C17 | 113.2° | 110.9° |
| C16 | S | O1 | C17 | 114.0° | 110.9° |
| C16 | S | C17 | C13 | 12.6° | 12.0° |
| C16 | S | C17 | C18 | 169.5° | 168.3° |
| S | C16 | C15 | H16 | 53.7° | 48.4° |
| S | C16 | C15 | H17 | 173.5° | 168.5° |
| S | C16 | H19 | H18 | 119.1° | 121.2° |
| O | S | O1 | C17 | 121.0° | 117.0° |
| O | S | C17 | C13 | 103.4° | 128.0° |
| O | S | C17 | C18 | 74.5° | 52.3° |
| O | S | C16 | H19 | 47.4° | 37.0° |
| O | S | C16 | H18 | 166.8° | 84.2° |
| O1 | S | C17 | C13 | 129.4° | 103.9° |
| O1 | S | C17 | C18 | 52.7° | 75.8° |
| O1 | S | C16 | H19 | 82.2° | 174.2° |
| O1 | S | C16 | H18 | 37.3° | 53.0° |
| S | C17 | C13 | C18 | 177.8° | 179.7° |
| S | C17 | C18 | C10 | 175.9° | 179.1° |
| C17 | S | C16 | H19 | 161.9° | 74.4° |
| C17 | S | C16 | H18 | 78.7° | 164.4° |
| S | C17 | C18 | H20 | 4.1° | 0.8° |
| C13 | C17 | C18 | C10 | 1.9° | 0.6° |
| C17 | C13 | C14 | H15 | 148.6° | 97.4° |
| C17 | C13 | C14 | H14 | 92.6° | 144.9° |
| C17 | C13 | C12 | H13 | 178.2° | 179.6° |
| C13 | C17 | C18 | H20 | 178.1° | 179.5° |
| C17 | C18 | C10 | H20 | 180.0° | 180.0° |
| C18 | C10 | C11 | H12 | 179.0° | 179.8° |
| C18 | C10 | C3 | H | 171.2° | 19.7° |
| H16 | C15 | C16 | H19 | 66.6° | 167.8° |
| H16 | C15 | C16 | H18 | 174.0° | 71.0° |
| H16 | C15 | C14 | H15 | 58.8° | 179.8° |
| H16 | C15 | C14 | H14 | 177.6° | 62.5° |
| H17 | C15 | C16 | H19 | 53.3° | 72.1° |
| H17 | C15 | C16 | H18 | 66.2° | 49.1° |
| H17 | C15 | C14 | H15 | 61.0° | 60.0° |
| H17 | C15 | C14 | H14 | 57.7° | 57.7° |
| H13 | C12 | C11 | H12 | 1.4° | 0.0° |
| H | C3 | C1 | H5 | 176.4° | 179.9° |
| H | C3 | N | H9 | 146.7° | 145.0° |
| H5 | C1 | C2 | H8 | 62.6° | 180.0° |
| H5 | C1 | C2 | H7 | 57.4° | 60.0° |
| H5 | C1 | C2 | H6 | 177.4° | 60.0° |
| H5 | C1 | C | H4 | 62.7° | 60.0° |
| H5 | C1 | C | H2 | 177.3° | 60.0° |
| H5 | C1 | C | H3 | 57.3° | 180.0° |
| H8 | C2 | H7 | H6 | 120.0° | 120.0° |
| H4 | C | H2 | H3 | 120.0° | 120.1° |
