A1AN5
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 | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| N | C3 | sing | 1.47Å | 1.46Å | |
| C4 | N | sing | 1.39Å | 1.35Å | |
| C4 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.32Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| O | C7 | sing | 1.36Å | 1.37Å | |
| C8 | O | sing | 1.43Å | 1.45Å | |
| C9 | C8 | sing | 1.53Å | 1.48Å | |
| O1 | C9 | sing | 1.43Å | 1.44Å | |
| C6 | O1 | sing | 1.36Å | 1.37Å | |
| C3 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | S | sing | 1.77Å | 1.74Å | |
| O2 | S | doub | 1.42Å | 1.44Å | |
| S | O3 | doub | 1.42Å | 1.44Å | |
| C16 | S | sing | 1.82Å | 1.76Å | |
| C17 | C16 | sing | 1.54Å | 1.53Å | |
| C18 | C17 | sing | 1.52Å | 1.50Å | |
| C13 | C18 | sing | 1.50Å | 1.51Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 110.2° | 109.5° |
| C | C1 | C3 | 111.5° | 109.5° |
| C | C1 | H4 | 107.7° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H3 | 109.4° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C2 | C1 | C3 | 111.8° | 109.4° |
| C2 | C1 | H4 | 107.8° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.4° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | C2 | H7 | 109.4° | 109.5° |
| C1 | C3 | N | 110.8° | 109.5° |
| C1 | C3 | C10 | 112.6° | 109.5° |
| C1 | C3 | H | 106.4° | 109.5° |
| C3 | C1 | H4 | 107.6° | 109.4° |
| C3 | N | C4 | 124.2° | 119.9° |
| N | C3 | C10 | 112.5° | 109.4° |
| N | C3 | H | 107.4° | 109.5° |
| C3 | N | H8 | 105.7° | 120.1° |
| N | C4 | N1 | 118.4° | 120.7° |
| N | C4 | C7 | 119.8° | 120.6° |
| C4 | N | H8 | 105.7° | 120.0° |
| C4 | N1 | C5 | 115.2° | 120.9° |
| N1 | C4 | C7 | 121.6° | 118.7° |
| N1 | C5 | N2 | 128.6° | 122.1° |
| N1 | C5 | H9 | 115.7° | 119.0° |
| C5 | N2 | C6 | 115.0° | 120.8° |
| N2 | C5 | H9 | 115.7° | 118.9° |
| N2 | C6 | C7 | 123.4° | 119.0° |
| N2 | C6 | O1 | 114.7° | 120.2° |
| C6 | C7 | C4 | 116.1° | 118.5° |
| C6 | C7 | O | 121.6° | 121.1° |
| C7 | C6 | O1 | 121.8° | 120.8° |
| C4 | C7 | O | 122.2° | 120.3° |
| C7 | O | C8 | 115.7° | 116.5° |
| O | C8 | C9 | 112.8° | 108.3° |
| O | C8 | H10 | 108.6° | 109.7° |
| O | C8 | H11 | 108.6° | 109.7° |
| C8 | C9 | O1 | 112.9° | 108.4° |
| C9 | C8 | H10 | 108.6° | 109.7° |
| C9 | C8 | H11 | 108.6° | 109.7° |
| C8 | C9 | H13 | 108.6° | 109.7° |
| C8 | C9 | H12 | 108.6° | 109.7° |
| C9 | O1 | C6 | 116.4° | 116.7° |
| O1 | C9 | H13 | 108.6° | 109.7° |
| O1 | C9 | H12 | 108.6° | 109.7° |
| C3 | C10 | C11 | 121.2° | 120.3° |
| C3 | C10 | C15 | 120.5° | 120.3° |
| C10 | C3 | H | 106.8° | 109.5° |
| C10 | C11 | C12 | 121.0° | 119.9° |
| C11 | C10 | C15 | 118.3° | 119.4° |
| C10 | C11 | H14 | 119.5° | 120.0° |
| C11 | C12 | C13 | 121.8° | 121.0° |
| C11 | C12 | H15 | 119.1° | 119.5° |
| C12 | C11 | H14 | 119.5° | 120.0° |
| C12 | C13 | C14 | 116.7° | 118.8° |
| C12 | C13 | C18 | 119.5° | 116.6° |
| C13 | C12 | H15 | 119.1° | 119.5° |
| C13 | C14 | C15 | 121.6° | 120.2° |
| C13 | C14 | S | 123.3° | 121.8° |
| C14 | C13 | C18 | 123.7° | 124.6° |
| C14 | C15 | C10 | 120.6° | 120.7° |
| C15 | C14 | S | 115.1° | 117.9° |
| C14 | C15 | H16 | 119.7° | 119.7° |
| C10 | C15 | H16 | 119.7° | 119.7° |
| C14 | S | O2 | 108.6° | 104.4° |
| C14 | S | O3 | 108.0° | 104.4° |
| C14 | S | C16 | 103.6° | 103.7° |
| O2 | S | O3 | 117.6° | 121.1° |
| O2 | S | C16 | 109.1° | 110.7° |
| O3 | S | C16 | 109.0° | 110.6° |
| S | C16 | C17 | 112.6° | 107.1° |
| S | C16 | H18 | 108.7° | 110.0° |
| S | C16 | H17 | 108.7° | 109.9° |
| C16 | C17 | C18 | 111.0° | 109.1° |
| C16 | C17 | H19 | 109.1° | 109.5° |
| C16 | C17 | H20 | 109.1° | 109.5° |
| C17 | C16 | H18 | 108.7° | 109.9° |
| C17 | C16 | H17 | 108.7° | 109.9° |
| C17 | C18 | C13 | 113.5° | 113.9° |
| C18 | C17 | H19 | 109.1° | 109.5° |
| C18 | C17 | H20 | 109.1° | 109.6° |
| C17 | C18 | H21 | 108.5° | 108.6° |
| C17 | C18 | H22 | 108.5° | 108.6° |
| C13 | C18 | H21 | 108.4° | 108.6° |
| C13 | C18 | H22 | 108.5° | 108.6° |
| H10 | C8 | H11 | 109.5° | 109.7° |
| H19 | C17 | H20 | 109.4° | 109.5° |
| H18 | C16 | H17 | 109.5° | 110.0° |
| H21 | C18 | H22 | 109.5° | 108.4° |
| H5 | C2 | H6 | 109.4° | 109.5° |
| H5 | C2 | H7 | 109.5° | 109.4° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.4° |
| H3 | C | H2 | 109.5° | 109.5° |
| H13 | C9 | H12 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 124.6° | 120.0° |
| C | C1 | C2 | H4 | 117.4° | 120.0° |
| C | C1 | C3 | H4 | 117.9° | 120.0° |
| C | C1 | C3 | N | 58.6° | 60.0° |
| C | C1 | C3 | C10 | 174.5° | 60.0° |
| C | C1 | C3 | H | 57.9° | 180.0° |
| C | C1 | C2 | H5 | 180.0° | 59.9° |
| C | C1 | C2 | H6 | 60.0° | 180.0° |
| C | C1 | C2 | H7 | 60.0° | 60.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | C3 | H4 | 118.2° | 119.9° |
| C2 | C1 | C3 | N | 177.5° | 60.1° |
| C2 | C1 | C3 | C10 | 50.6° | 180.0° |
| C2 | C1 | C3 | H | 66.0° | 60.0° |
| C1 | C2 | H5 | H6 | 120.0° | 120.0° |
| C1 | C2 | H5 | H7 | 120.0° | 119.9° |
| C1 | C2 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | C | H1 | 180.0° | 180.0° |
| C2 | C1 | C | H3 | 60.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C1 | C3 | N | C10 | 127.0° | 120.0° |
| C1 | C3 | N | H | 115.8° | 120.0° |
| C1 | C3 | N | C4 | 145.4° | 85.0° |
| C1 | C3 | C10 | H | 116.4° | 120.0° |
| C1 | C3 | C10 | C11 | 109.0° | 80.0° |
| C1 | C3 | C10 | C15 | 74.0° | 99.8° |
| C3 | C1 | C2 | H5 | 55.4° | 180.0° |
| C3 | C1 | C2 | H6 | 64.6° | 60.0° |
| C3 | C1 | C2 | H7 | 175.4° | 60.1° |
| C3 | C1 | C | H1 | 55.2° | 60.0° |
| C3 | C1 | C | H3 | 175.2° | 180.0° |
| C3 | C1 | C | H2 | 64.8° | 60.0° |
| C1 | C3 | N | H8 | 92.6° | 95.0° |
| C3 | N | C4 | H8 | 122.0° | 180.0° |
| C3 | N | C4 | N1 | 19.8° | 0.0° |
| C3 | N | C4 | C7 | 164.4° | 180.0° |
| N | C3 | C10 | H | 117.6° | 120.0° |
| N | C3 | C10 | C11 | 125.0° | 40.0° |
| N | C3 | C10 | C15 | 52.0° | 140.3° |
| N | C3 | C1 | H4 | 59.4° | 180.0° |
| N | C4 | N1 | C7 | 175.8° | 179.9° |
| N | C4 | N1 | C5 | 172.2° | 179.9° |
| N | C4 | C7 | C6 | 172.3° | 180.0° |
| N | C4 | C7 | O | 10.8° | 0.1° |
| C4 | N | C3 | C10 | 87.6° | 155.0° |
| C4 | N | C3 | H | 29.6° | 35.0° |
| C4 | N1 | C5 | N2 | 0.8° | 0.1° |
| N1 | C4 | C7 | C6 | 3.4° | 0.1° |
| N1 | C4 | C7 | O | 173.5° | 179.8° |
| C4 | N1 | C5 | H9 | 179.2° | 180.0° |
| N1 | C4 | N | H8 | 141.8° | 180.0° |
| N1 | C5 | N2 | H9 | 180.0° | 179.9° |
| N1 | C5 | N2 | C6 | 2.0° | 0.0° |
| C5 | N1 | C4 | C7 | 3.6° | 0.0° |
| C5 | N2 | C6 | C7 | 2.1° | 0.1° |
| C5 | N2 | C6 | O1 | 177.1° | 179.9° |
| N2 | C6 | C7 | O1 | 179.2° | 179.9° |
| N2 | C6 | C7 | C4 | 0.4° | 0.2° |
| N2 | C6 | C7 | O | 176.5° | 179.8° |
| N2 | C6 | O1 | C9 | 165.1° | 162.8° |
| C6 | N2 | C5 | H9 | 178.0° | 179.9° |
| C6 | C7 | C4 | O | 176.9° | 179.9° |
| C6 | C7 | O | C8 | 15.9° | 16.9° |
| C7 | C6 | O1 | C9 | 14.1° | 17.3° |
| C4 | C7 | O | C8 | 167.3° | 163.1° |
| C4 | C7 | C6 | O1 | 179.6° | 179.8° |
| C7 | C4 | N | H8 | 42.4° | 0.1° |
| C7 | O | C8 | C9 | 39.2° | 45.7° |
| O | C7 | C6 | O1 | 2.6° | 0.3° |
| C7 | O | C8 | H10 | 159.7° | 165.5° |
| C7 | O | C8 | H11 | 81.3° | 73.9° |
| O | C8 | C9 | H10 | 120.5° | 119.7° |
| O | C8 | C9 | H11 | 120.5° | 119.7° |
| O | C8 | C9 | O1 | 50.1° | 59.5° |
| O | C8 | H10 | H11 | 118.5° | 120.6° |
| O | C8 | C9 | H13 | 70.3° | 60.2° |
| O | C8 | C9 | H12 | 170.7° | 179.3° |
| C8 | C9 | O1 | H13 | 120.5° | 119.7° |
| C8 | C9 | O1 | H12 | 120.5° | 119.8° |
| C8 | C9 | O1 | C6 | 37.5° | 46.2° |
| C9 | C8 | H10 | H11 | 118.5° | 120.6° |
| C8 | C9 | H13 | H12 | 118.5° | 120.5° |
| O1 | C9 | C8 | H10 | 170.6° | 179.2° |
| O1 | C9 | C8 | H11 | 70.3° | 60.2° |
| O1 | C9 | H13 | H12 | 118.5° | 120.5° |
| C6 | O1 | C9 | H13 | 83.0° | 73.6° |
| C6 | O1 | C9 | H12 | 158.0° | 166.0° |
| C3 | C10 | C11 | C15 | 177.1° | 179.7° |
| C3 | C10 | C11 | C12 | 178.0° | 179.4° |
| C3 | C10 | C15 | C14 | 178.0° | 179.7° |
| C3 | C10 | C15 | H16 | 2.0° | 0.3° |
| C3 | C10 | C11 | H14 | 2.0° | 0.6° |
| C10 | C3 | C1 | H4 | 67.6° | 60.0° |
| C10 | C3 | N | H8 | 34.4° | 25.0° |
| C10 | C11 | C12 | H14 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C15 | C14 | 0.9° | 0.0° |
| C11 | C10 | C15 | H16 | 179.1° | 180.0° |
| C10 | C11 | C12 | H15 | 179.9° | 180.0° |
| C11 | C10 | C3 | H | 7.4° | 160.0° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.1° | 0.7° |
| C12 | C11 | C10 | C15 | 0.9° | 0.4° |
| C11 | C12 | C13 | C18 | 176.2° | 178.9° |
| C12 | C13 | C14 | C18 | 177.2° | 179.6° |
| C12 | C13 | C14 | C15 | 1.2° | 1.1° |
| C12 | C13 | C14 | S | 179.6° | 178.1° |
| C12 | C13 | C18 | C17 | 156.9° | 155.8° |
| C12 | C13 | C18 | H21 | 82.6° | 83.1° |
| C12 | C13 | C18 | H22 | 36.3° | 34.6° |
| C13 | C12 | C11 | H14 | 179.9° | 180.0° |
| C13 | C14 | C15 | S | 179.2° | 179.3° |
| C13 | C14 | C15 | C10 | 0.2° | 0.7° |
| C13 | C14 | S | O2 | 125.1° | 103.5° |
| C13 | C14 | S | O3 | 106.5° | 128.5° |
| C13 | C14 | S | C16 | 9.1° | 12.5° |
| C14 | C13 | C18 | C17 | 26.0° | 24.6° |
| C13 | C14 | C15 | H16 | 179.8° | 179.2° |
| C14 | C13 | C18 | H21 | 94.6° | 96.5° |
| C14 | C13 | C18 | H22 | 146.6° | 145.8° |
| C14 | C13 | C12 | H15 | 178.9° | 179.3° |
| C14 | C15 | C10 | H16 | 180.0° | 180.0° |
| C15 | C14 | S | O2 | 54.2° | 75.8° |
| C15 | C14 | S | O3 | 74.3° | 52.3° |
| C15 | C14 | S | C16 | 170.1° | 168.2° |
| C15 | C14 | C13 | C18 | 176.0° | 178.5° |
| C10 | C15 | C14 | S | 179.5° | 178.5° |
| C15 | C10 | C11 | H14 | 179.1° | 179.7° |
| C15 | C10 | C3 | H | 169.6° | 20.3° |
| C14 | S | O2 | O3 | 122.9° | 117.0° |
| C14 | S | O2 | C16 | 112.3° | 111.0° |
| C14 | S | O3 | C16 | 111.9° | 111.0° |
| C14 | S | C16 | C17 | 38.8° | 44.9° |
| S | C14 | C13 | C18 | 3.1° | 2.3° |
| S | C14 | C15 | H16 | 0.6° | 1.5° |
| C14 | S | C16 | H18 | 81.7° | 74.5° |
| C14 | S | C16 | H17 | 159.3° | 164.3° |
| O2 | S | O3 | C16 | 124.9° | 132.0° |
| O2 | S | C16 | C17 | 154.4° | 66.5° |
| O2 | S | C16 | H18 | 33.9° | 174.1° |
| O2 | S | C16 | H17 | 85.2° | 52.9° |
| O3 | S | C16 | C17 | 76.0° | 156.3° |
| O3 | S | C16 | H18 | 163.5° | 36.9° |
| O3 | S | C16 | H17 | 44.5° | 84.3° |
| S | C16 | C17 | H18 | 120.4° | 119.4° |
| S | C16 | C17 | H17 | 120.5° | 119.4° |
| S | C16 | C17 | C18 | 65.6° | 71.4° |
| S | C16 | C17 | H19 | 174.1° | 48.5° |
| S | C16 | C17 | H20 | 54.6° | 168.6° |
| S | C16 | H18 | H17 | 118.6° | 121.2° |
| C16 | C17 | C18 | H19 | 120.3° | 119.8° |
| C16 | C17 | C18 | H20 | 120.2° | 119.9° |
| C16 | C17 | C18 | C13 | 57.5° | 61.5° |
| C16 | C17 | H19 | H20 | 119.3° | 120.1° |
| C17 | C16 | H18 | H17 | 118.6° | 121.2° |
| C16 | C17 | C18 | H21 | 63.1° | 59.6° |
| C16 | C17 | C18 | H22 | 178.1° | 177.3° |
| C17 | C18 | C13 | H21 | 120.6° | 121.1° |
| C17 | C18 | C13 | H22 | 120.6° | 121.2° |
| C18 | C17 | H19 | H20 | 119.3° | 120.3° |
| C18 | C17 | C16 | H18 | 54.8° | 48.1° |
| C18 | C17 | C16 | H17 | 173.9° | 169.3° |
| C17 | C18 | H21 | H22 | 118.2° | 117.9° |
| C13 | C18 | C17 | H19 | 177.8° | 58.4° |
| C13 | C18 | C17 | H20 | 62.7° | 178.6° |
| C13 | C18 | H21 | H22 | 118.2° | 117.8° |
| C18 | C13 | C12 | H15 | 3.8° | 1.1° |
| H10 | C8 | C9 | H13 | 50.2° | 59.5° |
| H10 | C8 | C9 | H12 | 68.9° | 61.0° |
| H11 | C8 | C9 | H13 | 169.2° | 179.9° |
| H11 | C8 | C9 | H12 | 50.2° | 59.6° |
| H19 | C17 | C16 | H18 | 65.5° | 167.9° |
| H19 | C17 | C16 | H17 | 53.7° | 70.9° |
| H19 | C17 | C18 | H21 | 57.2° | 179.5° |
| H19 | C17 | C18 | H22 | 61.6° | 62.8° |
| H20 | C17 | C16 | H18 | 175.0° | 71.9° |
| H20 | C17 | C16 | H17 | 65.8° | 49.3° |
| H20 | C17 | C18 | H21 | 176.7° | 60.3° |
| H20 | C17 | C18 | H22 | 57.9° | 57.4° |
| H15 | C12 | C11 | H14 | 0.1° | 0.0° |
| H | C3 | C1 | H4 | 175.8° | 60.0° |
| H | C3 | N | H8 | 151.6° | 145.0° |
| H4 | C1 | C2 | H5 | 62.7° | 60.1° |
| H4 | C1 | C2 | H6 | 177.4° | 59.9° |
| H4 | C1 | C2 | H7 | 57.4° | 180.0° |
| H4 | C1 | C | H1 | 62.6° | 60.0° |
| H4 | C1 | C | H3 | 57.4° | 60.0° |
| H4 | C1 | C | H2 | 177.4° | 179.9° |
| H5 | C2 | H6 | H7 | 120.0° | 120.0° |
| H1 | C | H3 | H2 | 120.0° | 120.0° |
