A1I50
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C2 | sing | 1.35Å | 1.34Å | |
| C2 | N1 | doub | 1.33Å | 1.32Å | Aromatic |
| N1 | C3 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | N2 | sing | 1.38Å | 1.35Å | |
| C3 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| N3 | C4 | sing | 1.31Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C5 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C6 | sing | 1.46Å | 1.47Å | |
| C6 | C7 | sing | 1.54Å | 1.53Å | |
| C7 | C8 | sing | 1.50Å | 1.53Å | |
| C8 | C9 | sing | 1.54Å | 1.51Å | |
| C9 | C10 | sing | 1.45Å | 1.51Å | |
| C10 | C11 | sing | 1.54Å | 1.51Å | |
| C11 | C12 | sing | 1.50Å | 1.52Å | |
| C12 | O2 | sing | 1.43Å | 1.42Å | |
| N4 | C13 | sing | 1.35Å | 1.35Å | |
| C13 | O3 | doub | 1.22Å | 1.23Å | |
| C13 | C14 | sing | 1.47Å | 1.48Å | |
| C2 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | C14 | doub | 1.40Å | 1.34Å | Aromatic |
| C6 | C12 | sing | 1.54Å | 1.54Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 117.3° | 117.0° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.4° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C2 | N1 | 120.6° | 120.8° |
| O1 | C2 | C14 | 118.1° | 120.7° |
| C2 | N1 | C3 | 116.4° | 121.0° |
| N1 | C2 | C14 | 121.3° | 118.6° |
| N1 | C3 | N2 | 117.9° | 119.0° |
| N1 | C3 | N3 | 124.9° | 122.0° |
| N2 | C3 | N3 | 117.2° | 119.0° |
| C3 | N2 | H5 | 109.5° | 120.0° |
| C3 | N2 | H4 | 109.5° | 120.0° |
| C3 | N3 | C4 | 117.0° | 120.6° |
| N3 | C4 | C5 | 127.9° | 134.1° |
| N3 | C4 | C14 | 120.8° | 119.6° |
| C4 | C5 | N4 | 100.5° | 106.2° |
| C5 | C4 | C14 | 111.3° | 106.3° |
| C4 | C5 | H7 | 111.7° | 110.1° |
| C4 | C5 | H6 | 111.7° | 110.1° |
| C5 | N4 | C6 | 122.9° | 125.6° |
| C5 | N4 | C13 | 113.2° | 108.7° |
| N4 | C5 | H7 | 111.7° | 110.1° |
| N4 | C5 | H6 | 111.7° | 110.2° |
| N4 | C6 | C7 | 111.7° | 108.8° |
| C6 | N4 | C13 | 123.8° | 125.6° |
| N4 | C6 | C12 | 107.1° | 108.9° |
| N4 | C6 | H8 | 108.1° | 108.8° |
| C6 | C7 | C8 | 117.2° | 112.5° |
| C7 | C6 | C12 | 114.8° | 112.8° |
| C7 | C6 | H8 | 107.5° | 108.8° |
| C6 | C7 | H10 | 107.5° | 108.9° |
| C6 | C7 | H9 | 107.5° | 108.9° |
| C7 | C8 | C9 | 116.7° | 108.5° |
| C8 | C7 | H10 | 107.5° | 108.8° |
| C8 | C7 | H9 | 107.5° | 108.9° |
| C7 | C8 | H12 | 107.6° | 109.6° |
| C7 | C8 | H11 | 107.7° | 109.6° |
| C8 | C9 | C10 | 114.0° | 112.4° |
| C9 | C8 | H12 | 107.6° | 109.6° |
| C9 | C8 | H11 | 107.6° | 109.6° |
| C8 | C9 | H14 | 108.3° | 108.9° |
| C8 | C9 | H13 | 108.3° | 108.9° |
| C9 | C10 | C11 | 114.5° | 112.4° |
| C10 | C9 | H14 | 108.3° | 108.9° |
| C10 | C9 | H13 | 108.3° | 108.9° |
| C9 | C10 | H15 | 108.2° | 108.9° |
| C9 | C10 | H16 | 108.2° | 109.0° |
| C10 | C11 | C12 | 117.0° | 108.5° |
| C11 | C10 | H15 | 108.2° | 108.9° |
| C11 | C10 | H16 | 108.2° | 108.8° |
| C10 | C11 | H18 | 107.6° | 109.6° |
| C10 | C11 | H17 | 107.6° | 109.6° |
| C11 | C12 | O2 | 111.5° | 108.9° |
| C11 | C12 | C6 | 113.6° | 112.5° |
| C12 | C11 | H18 | 107.5° | 109.6° |
| C12 | C11 | H17 | 107.6° | 109.7° |
| C11 | C12 | H19 | 107.1° | 108.9° |
| O2 | C12 | C6 | 109.1° | 108.8° |
| O2 | C12 | H19 | 108.4° | 108.8° |
| C12 | O2 | H20 | 109.5° | 113.9° |
| N4 | C13 | O3 | 124.3° | 124.8° |
| N4 | C13 | C14 | 106.0° | 110.3° |
| O3 | C13 | C14 | 129.6° | 124.8° |
| C13 | C14 | C2 | 132.3° | 133.4° |
| C13 | C14 | C4 | 108.1° | 108.5° |
| C2 | C14 | C4 | 119.5° | 118.1° |
| C12 | C6 | H8 | 107.3° | 108.7° |
| C6 | C12 | H19 | 106.9° | 108.9° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H5 | N2 | H4 | 109.4° | 120.0° |
| H7 | C5 | H6 | 109.5° | 110.1° |
| H10 | C7 | H9 | 109.5° | 108.8° |
| H12 | C8 | H11 | 109.4° | 109.8° |
| H14 | C9 | H13 | 109.5° | 108.8° |
| H15 | C10 | H16 | 109.5° | 108.8° |
| H18 | C11 | H17 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | N1 | 18.6° | 0.0° |
| C1 | O1 | C2 | C14 | 160.3° | 179.7° |
| O1 | C1 | H2 | H1 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.1° |
| O1 | C1 | H1 | H3 | 120.0° | 120.1° |
| O1 | C2 | N1 | C14 | 178.9° | 179.7° |
| O1 | C2 | N1 | C3 | 179.7° | 180.0° |
| O1 | C2 | C14 | C13 | 3.1° | 0.7° |
| O1 | C2 | C14 | C4 | 179.6° | 179.7° |
| C2 | O1 | C1 | H2 | 180.0° | 60.1° |
| C2 | O1 | C1 | H1 | 60.0° | 180.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| C2 | N1 | C3 | N2 | 179.9° | 180.0° |
| C2 | N1 | C3 | N3 | 1.2° | 0.0° |
| N1 | C2 | C14 | C13 | 177.9° | 179.6° |
| N1 | C2 | C14 | C4 | 1.4° | 0.6° |
| N1 | C3 | N2 | N3 | 179.0° | 180.0° |
| N1 | C3 | N3 | C4 | 1.0° | 0.0° |
| C3 | N1 | C2 | C14 | 1.3° | 0.3° |
| N1 | C3 | N2 | H5 | 0.0° | 0.0° |
| N1 | C3 | N2 | H4 | 120.0° | 180.0° |
| N2 | C3 | N3 | C4 | 179.9° | 180.0° |
| C3 | N2 | H5 | H4 | 120.0° | 180.0° |
| C3 | N3 | C4 | C5 | 178.2° | 180.0° |
| C3 | N3 | C4 | C14 | 1.0° | 0.3° |
| N3 | C3 | N2 | H5 | 179.0° | 180.0° |
| N3 | C3 | N2 | H4 | 61.0° | 0.0° |
| N3 | C4 | C5 | C14 | 179.3° | 179.7° |
| N3 | C4 | C5 | N4 | 173.3° | 180.0° |
| N3 | C4 | C14 | C13 | 178.5° | 179.8° |
| N3 | C4 | C14 | C2 | 1.3° | 0.6° |
| N3 | C4 | C5 | H7 | 68.2° | 60.8° |
| N3 | C4 | C5 | H6 | 54.7° | 60.7° |
| C4 | C5 | N4 | H7 | 118.5° | 119.2° |
| C4 | C5 | N4 | H6 | 118.5° | 119.2° |
| C4 | C5 | N4 | C6 | 171.9° | 180.0° |
| C4 | C5 | N4 | C13 | 9.8° | 0.0° |
| C5 | C4 | C14 | C13 | 0.8° | 0.4° |
| C5 | C4 | C14 | C2 | 178.1° | 179.7° |
| C4 | C5 | H7 | H6 | 124.2° | 121.6° |
| C5 | N4 | C6 | C13 | 178.2° | 180.0° |
| C5 | N4 | C6 | C7 | 77.7° | 57.2° |
| C5 | N4 | C13 | O3 | 173.6° | 180.0° |
| C5 | N4 | C13 | C14 | 9.7° | 0.2° |
| N4 | C5 | C4 | C14 | 6.0° | 0.3° |
| C5 | N4 | C6 | C12 | 48.9° | 66.1° |
| N4 | C5 | H7 | H6 | 124.2° | 121.7° |
| C5 | N4 | C6 | H8 | 164.2° | 175.5° |
| N4 | C6 | C7 | C12 | 122.2° | 120.9° |
| N4 | C6 | C7 | H8 | 118.4° | 118.4° |
| N4 | C6 | C7 | C8 | 169.0° | 162.6° |
| N4 | C6 | C12 | C11 | 150.3° | 79.1° |
| N4 | C6 | C12 | O2 | 84.6° | 41.6° |
| C6 | N4 | C13 | O3 | 4.8° | 0.0° |
| C6 | N4 | C13 | C14 | 172.0° | 179.7° |
| N4 | C6 | C12 | H8 | 115.9° | 118.4° |
| C6 | N4 | C5 | H7 | 69.6° | 60.8° |
| C6 | N4 | C5 | H6 | 53.3° | 60.8° |
| N4 | C6 | C7 | H10 | 47.9° | 41.9° |
| N4 | C6 | C7 | H9 | 69.9° | 76.6° |
| N4 | C6 | C12 | H19 | 32.4° | 160.1° |
| C6 | C7 | C8 | H10 | 121.1° | 120.7° |
| C6 | C7 | C8 | H9 | 121.1° | 120.8° |
| C6 | C7 | C8 | C9 | 27.7° | 94.1° |
| C7 | C6 | C12 | C11 | 85.0° | 41.8° |
| C7 | C6 | C12 | O2 | 40.1° | 162.5° |
| C7 | C6 | N4 | C13 | 104.1° | 122.8° |
| C7 | C6 | C12 | H8 | 119.4° | 120.7° |
| C6 | C7 | H10 | H9 | 116.5° | 118.5° |
| C6 | C7 | C8 | H12 | 93.3° | 146.2° |
| C6 | C7 | C8 | H11 | 148.8° | 25.6° |
| C7 | C6 | C12 | H19 | 157.1° | 79.0° |
| C7 | C8 | C9 | H12 | 121.1° | 119.7° |
| C7 | C8 | C9 | H11 | 121.1° | 119.7° |
| C7 | C8 | C9 | C10 | 83.2° | 80.0° |
| C8 | C7 | C6 | C12 | 46.8° | 41.6° |
| C8 | C7 | C6 | H8 | 72.6° | 79.1° |
| C8 | C7 | H10 | H9 | 116.5° | 118.5° |
| C7 | C8 | H12 | H11 | 116.7° | 120.4° |
| C7 | C8 | C9 | H14 | 156.2° | 40.8° |
| C7 | C8 | C9 | H13 | 37.5° | 159.3° |
| C8 | C9 | C10 | H14 | 120.7° | 120.7° |
| C8 | C9 | C10 | H13 | 120.7° | 120.7° |
| C8 | C9 | C10 | C11 | 75.8° | 61.9° |
| C9 | C8 | C7 | H10 | 148.8° | 26.6° |
| C9 | C8 | C7 | H9 | 93.4° | 145.1° |
| C9 | C8 | H12 | H11 | 116.7° | 120.5° |
| C8 | C9 | H14 | H13 | 117.9° | 118.5° |
| C8 | C9 | C10 | H15 | 44.9° | 177.3° |
| C8 | C9 | C10 | H16 | 163.5° | 58.8° |
| C9 | C10 | C11 | H15 | 120.7° | 120.8° |
| C9 | C10 | C11 | H16 | 120.7° | 120.8° |
| C9 | C10 | C11 | C12 | 55.9° | 80.0° |
| C10 | C9 | C8 | H12 | 37.9° | 160.3° |
| C10 | C9 | C8 | H11 | 155.7° | 39.7° |
| C10 | C9 | H14 | H13 | 118.0° | 118.6° |
| C9 | C10 | H15 | H16 | 117.7° | 118.6° |
| C9 | C10 | C11 | H18 | 176.9° | 39.7° |
| C9 | C10 | C11 | H17 | 65.2° | 160.3° |
| C10 | C11 | C12 | H18 | 121.1° | 119.6° |
| C10 | C11 | C12 | H17 | 121.1° | 119.7° |
| C10 | C11 | C12 | O2 | 55.6° | 145.1° |
| C10 | C11 | C12 | C6 | 68.1° | 94.2° |
| C11 | C10 | C9 | H14 | 163.5° | 58.8° |
| C11 | C10 | C9 | H13 | 44.9° | 177.4° |
| C11 | C10 | H15 | H16 | 117.7° | 118.5° |
| C10 | C11 | H18 | H17 | 116.6° | 120.4° |
| C10 | C11 | C12 | H19 | 174.1° | 26.6° |
| C11 | C12 | O2 | C6 | 126.3° | 122.9° |
| C11 | C12 | O2 | H19 | 117.6° | 118.6° |
| C11 | C12 | C6 | H19 | 117.9° | 120.9° |
| C11 | C12 | C6 | H8 | 34.4° | 162.5° |
| C12 | C11 | C10 | H15 | 64.9° | 159.2° |
| C12 | C11 | C10 | H16 | 176.6° | 40.8° |
| C12 | C11 | H18 | H17 | 116.6° | 120.6° |
| C11 | C12 | O2 | H20 | 180.0° | 57.0° |
| O2 | C12 | C6 | H19 | 117.0° | 118.4° |
| O2 | C12 | C6 | H8 | 159.5° | 76.8° |
| O2 | C12 | C11 | H18 | 65.4° | 95.2° |
| O2 | C12 | C11 | H17 | 176.8° | 25.4° |
| N4 | C13 | O3 | C14 | 175.9° | 179.7° |
| N4 | C13 | C14 | C2 | 171.5° | 179.5° |
| N4 | C13 | C14 | C4 | 5.3° | 0.4° |
| C13 | N4 | C6 | C12 | 129.3° | 113.9° |
| C13 | N4 | C5 | H7 | 108.8° | 119.2° |
| C13 | N4 | C5 | H6 | 128.3° | 119.2° |
| C13 | N4 | C6 | H8 | 14.0° | 4.5° |
| O3 | C13 | C14 | C2 | 5.0° | 0.7° |
| O3 | C13 | C14 | C4 | 178.2° | 179.9° |
| C13 | C14 | C2 | C4 | 176.5° | 179.0° |
| C14 | C4 | C5 | H7 | 112.5° | 119.4° |
| C14 | C4 | C5 | H6 | 124.6° | 119.0° |
| C12 | C6 | C7 | H10 | 74.4° | 79.1° |
| C12 | C6 | C7 | H9 | 167.9° | 162.5° |
| C6 | C12 | C11 | H18 | 170.8° | 25.5° |
| C6 | C12 | C11 | H17 | 53.0° | 146.1° |
| C6 | C12 | O2 | H20 | 53.7° | 179.9° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H8 | C6 | C7 | H10 | 166.3° | 160.2° |
| H8 | C6 | C7 | H9 | 48.6° | 41.8° |
| H8 | C6 | C12 | H19 | 83.5° | 41.7° |
| H10 | C7 | C8 | H12 | 27.8° | 93.1° |
| H10 | C7 | C8 | H11 | 90.1° | 146.4° |
| H9 | C7 | C8 | H12 | 145.6° | 25.3° |
| H9 | C7 | C8 | H11 | 27.7° | 95.2° |
| H12 | C8 | C9 | H14 | 82.8° | 78.9° |
| H12 | C8 | C9 | H13 | 158.6° | 39.6° |
| H11 | C8 | C9 | H14 | 35.1° | 160.5° |
| H11 | C8 | C9 | H13 | 83.6° | 81.0° |
| H14 | C9 | C10 | H15 | 75.7° | 61.9° |
| H14 | C9 | C10 | H16 | 42.8° | 179.6° |
| H13 | C9 | C10 | H15 | 165.6° | 56.6° |
| H13 | C9 | C10 | H16 | 75.9° | 61.9° |
| H15 | C10 | C11 | H18 | 56.2° | 81.1° |
| H15 | C10 | C11 | H17 | 174.0° | 39.5° |
| H16 | C10 | C11 | H18 | 62.3° | 160.5° |
| H16 | C10 | C11 | H17 | 55.5° | 78.9° |
| H18 | C11 | C12 | H19 | 53.0° | 146.3° |
| H17 | C11 | C12 | H19 | 64.8° | 93.0° |
| H19 | C12 | O2 | H20 | 62.4° | 61.6° |
