A1I5H
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 | 1.35Å | |
| C2 | N1 | doub | 1.33Å | 1.32Å | Aromatic |
| N1 | C3 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| N2 | C4 | sing | 1.31Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.48Å | |
| C6 | O2 | doub | 1.22Å | 1.23Å | |
| C6 | N3 | sing | 1.35Å | 1.37Å | |
| N3 | C7 | sing | 1.47Å | 1.46Å | |
| N3 | C8 | sing | 1.46Å | 1.48Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | O3 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C3 | N4 | sing | 1.38Å | 1.35Å | |
| C2 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.53Å | 1.52Å | |
| C4 | C7 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 118.5° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.4° |
| O1 | C2 | N1 | 121.4° | 120.8° |
| O1 | C2 | C5 | 117.5° | 120.7° |
| C2 | N1 | C3 | 116.9° | 121.0° |
| N1 | C2 | C5 | 121.1° | 118.5° |
| N1 | C3 | N2 | 124.8° | 122.0° |
| N1 | C3 | N4 | 117.5° | 119.0° |
| C3 | N2 | C4 | 117.2° | 120.8° |
| N2 | C3 | N4 | 117.7° | 119.0° |
| N2 | C4 | C5 | 120.4° | 119.5° |
| N2 | C4 | C7 | 128.5° | 134.2° |
| C4 | C5 | C6 | 108.2° | 108.5° |
| C4 | C5 | C2 | 119.7° | 118.2° |
| C5 | C4 | C7 | 111.2° | 106.3° |
| C5 | C6 | O2 | 128.8° | 124.8° |
| C5 | C6 | N3 | 106.3° | 110.3° |
| C6 | C5 | C2 | 132.1° | 133.3° |
| O2 | C6 | N3 | 124.8° | 124.9° |
| C6 | N3 | C7 | 112.5° | 108.7° |
| C6 | N3 | C8 | 121.2° | 125.6° |
| C7 | N3 | C8 | 126.3° | 125.6° |
| N3 | C7 | C4 | 101.1° | 106.2° |
| N3 | C7 | H4 | 111.5° | 110.6° |
| N3 | C7 | H5 | 111.5° | 109.6° |
| N3 | C8 | C9 | 111.6° | 109.5° |
| N3 | C8 | C13 | 111.5° | 109.5° |
| N3 | C8 | H6 | 107.7° | 109.5° |
| C8 | C9 | C10 | 111.9° | 109.5° |
| C9 | C8 | C13 | 111.5° | 109.4° |
| C9 | C8 | H6 | 107.1° | 109.5° |
| C8 | C9 | H7 | 108.9° | 109.5° |
| C8 | C9 | H8 | 108.9° | 109.5° |
| C9 | C10 | C11 | 111.7° | 109.5° |
| C10 | C9 | H7 | 108.9° | 109.5° |
| C10 | C9 | H8 | 108.9° | 109.4° |
| C9 | C10 | H9 | 108.9° | 109.5° |
| C9 | C10 | H10 | 108.9° | 109.5° |
| C10 | C11 | O3 | 111.3° | 109.5° |
| C10 | C11 | C12 | 111.9° | 109.5° |
| C11 | C10 | H9 | 108.9° | 109.4° |
| C11 | C10 | H10 | 108.9° | 109.5° |
| C10 | C11 | H11 | 108.3° | 109.5° |
| O3 | C11 | C12 | 107.5° | 109.5° |
| O3 | C11 | H11 | 109.4° | 109.5° |
| C11 | O3 | H12 | 109.5° | 114.0° |
| C11 | C12 | C13 | 110.8° | 109.4° |
| C12 | C11 | H11 | 108.4° | 109.5° |
| C11 | C12 | H13 | 109.1° | 109.4° |
| C11 | C12 | H14 | 109.1° | 109.5° |
| C12 | C13 | C8 | 110.7° | 109.5° |
| C13 | C12 | H13 | 109.1° | 109.4° |
| C13 | C12 | H14 | 109.1° | 109.5° |
| C12 | C13 | H15 | 109.2° | 109.4° |
| C12 | C13 | H16 | 109.2° | 109.5° |
| C3 | N4 | H18 | 109.5° | 120.0° |
| C3 | N4 | H17 | 109.5° | 120.0° |
| C13 | C8 | H6 | 107.2° | 109.4° |
| C8 | C13 | H15 | 109.1° | 109.5° |
| C8 | C13 | H16 | 109.1° | 109.5° |
| C4 | C7 | H4 | 111.5° | 110.1° |
| C4 | C7 | H5 | 111.5° | 110.1° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.5° | 110.1° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.4° |
| H18 | N4 | H17 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | N1 | 4.9° | 0.0° |
| C1 | O1 | C2 | C5 | 174.0° | 179.7° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 119.9° |
| O1 | C2 | N1 | C5 | 178.8° | 179.7° |
| O1 | C2 | N1 | C3 | 179.9° | 179.9° |
| O1 | C2 | C5 | C4 | 179.7° | 179.8° |
| O1 | C2 | C5 | C6 | 2.4° | 0.1° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| C2 | N1 | C3 | N2 | 0.3° | 0.1° |
| N1 | C2 | C5 | C4 | 1.4° | 0.5° |
| N1 | C2 | C5 | C6 | 178.7° | 179.7° |
| C2 | N1 | C3 | N4 | 179.3° | 180.0° |
| N1 | C3 | N2 | N4 | 179.6° | 179.9° |
| N1 | C3 | N2 | C4 | 0.2° | 0.1° |
| C3 | N1 | C2 | C5 | 1.1° | 0.2° |
| N1 | C3 | N4 | H18 | 0.0° | 0.0° |
| N1 | C3 | N4 | H17 | 120.0° | 179.9° |
| C3 | N2 | C4 | C5 | 0.1° | 0.2° |
| C3 | N2 | C4 | C7 | 179.6° | 179.9° |
| N2 | C3 | N4 | H18 | 179.6° | 179.9° |
| N2 | C3 | N4 | H17 | 59.6° | 0.0° |
| N2 | C4 | C5 | C7 | 179.7° | 179.8° |
| N2 | C4 | C5 | C6 | 178.8° | 179.7° |
| N2 | C4 | C7 | N3 | 174.1° | 179.4° |
| C4 | N2 | C3 | N4 | 179.8° | 180.0° |
| N2 | C4 | C5 | C2 | 0.9° | 0.5° |
| N2 | C4 | C7 | H4 | 55.4° | 60.8° |
| N2 | C4 | C7 | H5 | 67.3° | 60.8° |
| C4 | C5 | C6 | C2 | 177.5° | 179.8° |
| C4 | C5 | C6 | O2 | 179.2° | 179.7° |
| C4 | C5 | C6 | N3 | 4.6° | 0.2° |
| C5 | C4 | C7 | N3 | 5.6° | 0.4° |
| C5 | C4 | C7 | H4 | 124.3° | 119.4° |
| C5 | C4 | C7 | H5 | 113.0° | 118.9° |
| C5 | C6 | O2 | N3 | 175.6° | 180.0° |
| C5 | C6 | N3 | C7 | 8.5° | 0.5° |
| C5 | C6 | N3 | C8 | 171.1° | 180.0° |
| C6 | C5 | C4 | C7 | 0.9° | 0.1° |
| O2 | C6 | N3 | C7 | 175.0° | 179.5° |
| O2 | C6 | N3 | C8 | 5.4° | 0.0° |
| O2 | C6 | C5 | C2 | 3.3° | 0.0° |
| C6 | N3 | C7 | C8 | 179.6° | 179.5° |
| C6 | N3 | C8 | C9 | 93.8° | 147.8° |
| N3 | C6 | C5 | C2 | 173.0° | 180.0° |
| C6 | N3 | C8 | C13 | 140.8° | 92.2° |
| C6 | N3 | C7 | C4 | 8.7° | 0.5° |
| C6 | N3 | C7 | H4 | 127.3° | 118.9° |
| C6 | N3 | C7 | H5 | 109.9° | 119.4° |
| C6 | N3 | C8 | H6 | 23.5° | 27.8° |
| C7 | N3 | C8 | C9 | 86.6° | 31.5° |
| C7 | N3 | C8 | C13 | 38.8° | 88.5° |
| N3 | C7 | C4 | H4 | 118.6° | 119.8° |
| N3 | C7 | C4 | H5 | 118.6° | 118.6° |
| N3 | C7 | H4 | H5 | 123.9° | 121.3° |
| C7 | N3 | C8 | H6 | 156.1° | 151.6° |
| N3 | C8 | C9 | C13 | 125.4° | 120.0° |
| N3 | C8 | C9 | H6 | 117.6° | 120.1° |
| N3 | C8 | C9 | C10 | 178.8° | 59.9° |
| N3 | C8 | C13 | C12 | 178.8° | 60.0° |
| N3 | C8 | C13 | H6 | 117.6° | 120.0° |
| C8 | N3 | C7 | C4 | 170.9° | 180.0° |
| C8 | N3 | C7 | H4 | 52.3° | 60.6° |
| C8 | N3 | C7 | H5 | 70.5° | 61.1° |
| N3 | C8 | C9 | H7 | 60.9° | 180.0° |
| N3 | C8 | C9 | H8 | 58.4° | 60.0° |
| N3 | C8 | C13 | H15 | 58.6° | 60.0° |
| N3 | C8 | C13 | H16 | 61.0° | 180.0° |
| C8 | C9 | C10 | H7 | 120.4° | 120.0° |
| C8 | C9 | C10 | H8 | 120.4° | 120.0° |
| C8 | C9 | C10 | C11 | 52.1° | 60.1° |
| C9 | C8 | C13 | C12 | 55.7° | 60.0° |
| C9 | C8 | C13 | H6 | 116.9° | 119.9° |
| C8 | C9 | H7 | H8 | 118.9° | 120.0° |
| C8 | C9 | C10 | H9 | 68.2° | 180.0° |
| C8 | C9 | C10 | H10 | 172.4° | 60.0° |
| C9 | C8 | C13 | H15 | 175.9° | 180.0° |
| C9 | C8 | C13 | H16 | 64.4° | 60.0° |
| C9 | C10 | C11 | H9 | 120.4° | 120.0° |
| C9 | C10 | C11 | H10 | 120.3° | 120.0° |
| C9 | C10 | C11 | O3 | 66.5° | 180.0° |
| C9 | C10 | C11 | C12 | 53.9° | 60.0° |
| C10 | C9 | C8 | C13 | 53.3° | 60.1° |
| C10 | C9 | C8 | H6 | 63.6° | 180.0° |
| C10 | C9 | H7 | H8 | 118.9° | 120.0° |
| C9 | C10 | H9 | H10 | 119.0° | 120.0° |
| C9 | C10 | C11 | H11 | 173.3° | 60.0° |
| C10 | C11 | O3 | C12 | 122.9° | 120.0° |
| C10 | C11 | O3 | H11 | 119.6° | 120.0° |
| C10 | C11 | C12 | H11 | 119.3° | 120.0° |
| C10 | C11 | C12 | C13 | 56.5° | 60.0° |
| C11 | C10 | C9 | H7 | 172.4° | 60.0° |
| C11 | C10 | C9 | H8 | 68.3° | 180.0° |
| C11 | C10 | H9 | H10 | 119.0° | 120.0° |
| C10 | C11 | O3 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | H13 | 63.7° | 179.9° |
| C10 | C11 | C12 | H14 | 176.7° | 60.0° |
| O3 | C11 | C12 | H11 | 118.2° | 120.0° |
| O3 | C11 | C12 | C13 | 66.0° | 180.0° |
| O3 | C11 | C10 | H9 | 173.2° | 60.0° |
| O3 | C11 | C10 | H10 | 53.8° | 60.0° |
| O3 | C11 | C12 | H13 | 173.8° | 60.1° |
| O3 | C11 | C12 | H14 | 54.2° | 60.0° |
| C11 | C12 | C13 | H13 | 120.2° | 119.9° |
| C11 | C12 | C13 | H14 | 120.2° | 120.0° |
| C11 | C12 | C13 | C8 | 57.2° | 60.0° |
| C12 | C11 | C10 | H9 | 66.4° | 179.9° |
| C12 | C11 | C10 | H10 | 174.2° | 60.0° |
| C12 | C11 | O3 | H12 | 57.1° | 60.0° |
| C11 | C12 | H13 | H14 | 119.4° | 120.0° |
| C11 | C12 | C13 | H15 | 177.3° | 180.0° |
| C11 | C12 | C13 | H16 | 63.0° | 60.0° |
| C12 | C13 | C8 | H15 | 120.2° | 119.9° |
| C12 | C13 | C8 | H16 | 120.2° | 120.0° |
| C12 | C13 | C8 | H6 | 61.2° | 180.0° |
| C13 | C12 | C11 | H11 | 175.8° | 60.0° |
| C13 | C12 | H13 | H14 | 119.4° | 120.1° |
| C12 | C13 | H15 | H16 | 119.5° | 119.9° |
| C3 | N4 | H18 | H17 | 120.0° | 179.9° |
| C2 | C5 | C4 | C7 | 178.8° | 179.7° |
| C13 | C8 | C9 | H7 | 173.7° | 60.0° |
| C13 | C8 | C9 | H8 | 67.1° | 180.0° |
| C8 | C13 | C12 | H13 | 63.0° | 180.0° |
| C8 | C13 | C12 | H14 | 177.4° | 60.0° |
| C8 | C13 | H15 | H16 | 119.4° | 120.1° |
| C4 | C7 | H4 | H5 | 123.9° | 121.6° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H6 | C8 | C9 | H7 | 56.7° | 60.0° |
| H6 | C8 | C9 | H8 | 176.0° | 60.1° |
| H6 | C8 | C13 | H15 | 59.0° | 60.1° |
| H6 | C8 | C13 | H16 | 178.6° | 60.0° |
| H7 | C9 | C10 | H9 | 52.1° | 60.0° |
| H7 | C9 | C10 | H10 | 67.2° | 180.0° |
| H8 | C9 | C10 | H9 | 171.4° | 60.0° |
| H8 | C9 | C10 | H10 | 52.0° | 60.0° |
| H9 | C10 | C11 | H11 | 52.9° | 60.1° |
| H10 | C10 | C11 | H11 | 66.4° | 180.0° |
| H11 | C11 | O3 | H12 | 60.4° | 60.0° |
| H11 | C11 | C12 | H13 | 55.6° | 60.0° |
| H11 | C11 | C12 | H14 | 64.0° | 180.0° |
| H13 | C12 | C13 | H15 | 57.1° | 60.0° |
| H13 | C12 | C13 | H16 | 176.8° | 59.9° |
| H14 | C12 | C13 | H15 | 62.5° | 60.0° |
| H14 | C12 | C13 | H16 | 57.2° | 180.0° |
