A1IH4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.34Å | 1.31Å | Aromatic |
| C14 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.47Å | 1.58Å | Aromatic |
| N2 | C11 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.44Å | |
| C8 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.36Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.45Å | |
| O7 | C7 | doub | 1.22Å | 1.20Å | |
| C7 | N1 | sing | 1.35Å | 1.41Å | |
| O5 | C5 | sing | 1.43Å | 1.45Å | |
| O5 | C1 | sing | 1.43Å | 1.43Å | |
| N1 | C1 | sing | 1.46Å | 1.41Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| O4 | C4 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.48Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C3 | O3 | sing | 1.43Å | 1.48Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | N2 | 112.9° | 109.9° |
| C14 | C15 | C10 | 103.5° | 107.0° |
| C15 | C14 | H10 | 123.5° | 125.0° |
| C14 | C15 | H11 | 128.3° | 126.5° |
| C14 | N2 | C11 | 109.6° | 110.0° |
| C14 | N2 | H9 | 125.2° | 125.0° |
| N2 | C14 | H10 | 123.6° | 125.0° |
| C15 | C10 | C9 | 133.7° | 134.0° |
| C15 | C10 | C11 | 105.2° | 106.0° |
| C10 | C15 | H11 | 128.2° | 126.5° |
| N2 | C11 | C10 | 108.3° | 107.2° |
| N2 | C11 | C12 | 130.7° | 133.2° |
| C11 | N2 | H9 | 125.2° | 125.1° |
| C9 | C10 | C11 | 121.0° | 120.0° |
| C10 | C9 | C8 | 119.9° | 119.4° |
| C10 | C9 | H6 | 120.1° | 120.3° |
| C10 | C11 | C12 | 121.0° | 119.7° |
| C9 | C8 | C7 | 119.9° | 120.0° |
| C9 | C8 | C13 | 119.0° | 120.0° |
| C8 | C9 | H6 | 120.0° | 120.3° |
| C11 | C12 | C13 | 117.6° | 120.2° |
| C11 | C12 | H8 | 121.2° | 119.9° |
| C7 | C8 | C13 | 121.1° | 120.0° |
| C8 | C7 | O7 | 121.6° | 120.0° |
| C8 | C7 | N1 | 117.1° | 120.0° |
| C8 | C13 | C12 | 121.4° | 120.7° |
| C8 | C13 | H12 | 119.3° | 119.6° |
| C12 | C13 | H12 | 119.3° | 119.7° |
| C13 | C12 | H8 | 121.2° | 119.9° |
| C6 | C5 | O5 | 106.1° | 109.5° |
| C6 | C5 | C4 | 115.3° | 109.5° |
| C6 | C5 | H5 | 109.8° | 109.4° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H7 | 109.4° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| O7 | C7 | N1 | 121.1° | 120.0° |
| C7 | N1 | C1 | 118.6° | 120.0° |
| C7 | N1 | HN1 | 120.7° | 120.0° |
| C5 | O5 | C1 | 112.0° | 114.1° |
| O5 | C5 | C4 | 107.3° | 109.4° |
| O5 | C5 | H5 | 109.8° | 109.5° |
| O5 | C1 | N1 | 108.6° | 109.5° |
| O5 | C1 | C2 | 108.0° | 109.4° |
| O5 | C1 | H1 | 110.3° | 109.5° |
| N1 | C1 | C2 | 110.4° | 109.5° |
| C1 | N1 | HN1 | 120.7° | 120.0° |
| N1 | C1 | H1 | 110.6° | 109.5° |
| C5 | C4 | O4 | 110.4° | 109.5° |
| C5 | C4 | C3 | 111.2° | 109.2° |
| C4 | C5 | H5 | 108.4° | 109.5° |
| C5 | C4 | H4 | 107.9° | 109.5° |
| O4 | C4 | C3 | 109.6° | 109.5° |
| O4 | C4 | H4 | 109.3° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 113.9° |
| C1 | C2 | C3 | 105.8° | 109.1° |
| C1 | C2 | O2 | 113.4° | 109.5° |
| C2 | C1 | H1 | 108.9° | 109.5° |
| C1 | C2 | H2 | 108.4° | 109.6° |
| C4 | C3 | C2 | 112.1° | 109.0° |
| C4 | C3 | O3 | 107.6° | 109.6° |
| C3 | C4 | H4 | 108.4° | 109.5° |
| C4 | C3 | H3 | 108.8° | 109.5° |
| C3 | C2 | O2 | 110.5° | 109.5° |
| C2 | C3 | O3 | 110.2° | 109.5° |
| C2 | C3 | H3 | 109.0° | 109.6° |
| C3 | C2 | H2 | 109.0° | 109.5° |
| O2 | C2 | H2 | 109.7° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O3 | C3 | H3 | 109.1° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| H61 | C6 | H7 | 109.5° | 109.5° |
| H61 | C6 | H62 | 109.4° | 109.4° |
| H7 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | N2 | H10 | 180.0° | 179.9° |
| C14 | C15 | C10 | H11 | 180.0° | 180.0° |
| C15 | C14 | N2 | C11 | 6.2° | 0.0° |
| C14 | C15 | C10 | C9 | 178.7° | 179.6° |
| C14 | C15 | C10 | C11 | 5.5° | 0.0° |
| C15 | C14 | N2 | H9 | 173.8° | 179.9° |
| N2 | C14 | C15 | C10 | 7.0° | 0.0° |
| C14 | N2 | C11 | H9 | 180.0° | 180.0° |
| C14 | N2 | C11 | C10 | 2.0° | 0.0° |
| C14 | N2 | C11 | C12 | 178.1° | 180.0° |
| N2 | C14 | C15 | H11 | 173.0° | 180.0° |
| C15 | C10 | C11 | N2 | 2.1° | 0.0° |
| C15 | C10 | C9 | C11 | 175.3° | 179.6° |
| C15 | C10 | C9 | C8 | 176.9° | 179.8° |
| C15 | C10 | C11 | C12 | 177.9° | 180.0° |
| C10 | C15 | C14 | H10 | 173.0° | 179.9° |
| C15 | C10 | C9 | H6 | 3.1° | 0.0° |
| N2 | C11 | C10 | C9 | 178.5° | 179.7° |
| N2 | C11 | C10 | C12 | 180.0° | 180.0° |
| N2 | C11 | C12 | C13 | 179.5° | 180.0° |
| N2 | C11 | C12 | H8 | 0.5° | 0.0° |
| C11 | N2 | C14 | H10 | 173.8° | 179.9° |
| C10 | C9 | C8 | H6 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 1.4° | 0.3° |
| C10 | C9 | C8 | C7 | 176.9° | 179.7° |
| C10 | C9 | C8 | C13 | 0.1° | 0.6° |
| C9 | C10 | C15 | H11 | 1.3° | 0.3° |
| C11 | C10 | C9 | C8 | 1.6° | 0.5° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C10 | C11 | C12 | H8 | 179.4° | 180.0° |
| C10 | C11 | N2 | H9 | 178.0° | 180.0° |
| C11 | C10 | C15 | H11 | 174.5° | 180.0° |
| C11 | C10 | C9 | H6 | 178.4° | 179.7° |
| C9 | C8 | C7 | C13 | 176.7° | 179.8° |
| C9 | C8 | C13 | C12 | 2.1° | 0.3° |
| C9 | C8 | C7 | O7 | 38.2° | 0.2° |
| C9 | C8 | C7 | N1 | 145.0° | 180.0° |
| C9 | C8 | C13 | H12 | 177.9° | 179.8° |
| C11 | C12 | C13 | C8 | 2.3° | 0.0° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 177.7° | 180.0° |
| C12 | C11 | N2 | H9 | 1.9° | 0.0° |
| C7 | C8 | C13 | C12 | 178.9° | 179.9° |
| C8 | C7 | O7 | N1 | 176.7° | 179.7° |
| C8 | C7 | N1 | C1 | 177.0° | 179.7° |
| C7 | C8 | C13 | H12 | 1.1° | 0.0° |
| C7 | C8 | C9 | H6 | 3.1° | 0.1° |
| C8 | C7 | N1 | HN1 | 3.0° | 0.2° |
| C8 | C13 | C12 | H12 | 180.0° | 179.9° |
| C13 | C8 | C7 | O7 | 145.1° | 180.0° |
| C13 | C8 | C7 | N1 | 31.7° | 0.3° |
| C8 | C13 | C12 | H8 | 177.7° | 180.0° |
| C13 | C8 | C9 | H6 | 179.9° | 179.7° |
| C6 | C5 | O5 | C4 | 123.8° | 120.0° |
| C6 | C5 | O5 | H5 | 118.6° | 120.0° |
| C6 | C5 | O5 | C1 | 175.0° | 178.8° |
| C6 | C5 | C4 | H5 | 123.5° | 120.0° |
| C6 | C5 | C4 | O4 | 48.0° | 57.7° |
| C6 | C5 | C4 | C3 | 169.9° | 177.6° |
| C5 | C6 | H61 | H7 | 120.0° | 120.0° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | H7 | H62 | 120.0° | 120.0° |
| C6 | C5 | C4 | H4 | 71.4° | 62.5° |
| O7 | C7 | N1 | C1 | 0.2° | 0.0° |
| O7 | C7 | N1 | HN1 | 179.8° | 180.0° |
| C7 | N1 | C1 | O5 | 79.5° | 100.1° |
| C7 | N1 | C1 | HN1 | 180.0° | 180.0° |
| C7 | N1 | C1 | C2 | 162.3° | 140.0° |
| C7 | N1 | C1 | H1 | 41.7° | 19.9° |
| C5 | O5 | C1 | N1 | 171.0° | 178.9° |
| O5 | C5 | C4 | H5 | 118.6° | 120.0° |
| O5 | C5 | C4 | O4 | 69.9° | 62.3° |
| C5 | O5 | C1 | C2 | 69.2° | 61.2° |
| O5 | C5 | C4 | C3 | 51.9° | 57.6° |
| C5 | O5 | C1 | H1 | 49.6° | 58.8° |
| O5 | C5 | C6 | H61 | 180.0° | 60.0° |
| O5 | C5 | C6 | H7 | 60.0° | 180.0° |
| O5 | C5 | C6 | H62 | 60.0° | 60.0° |
| O5 | C5 | C4 | H4 | 170.7° | 177.5° |
| O5 | C1 | N1 | C2 | 118.2° | 119.9° |
| O5 | C1 | N1 | H1 | 121.2° | 120.0° |
| C1 | O5 | C5 | C4 | 61.2° | 61.2° |
| O5 | C1 | C2 | H1 | 119.8° | 120.0° |
| O5 | C1 | C2 | C3 | 64.3° | 57.6° |
| O5 | C1 | C2 | O2 | 174.5° | 177.5° |
| O5 | C1 | N1 | HN1 | 100.5° | 79.9° |
| C1 | O5 | C5 | H5 | 56.4° | 58.8° |
| O5 | C1 | C2 | H2 | 52.5° | 62.2° |
| N1 | C1 | C2 | H1 | 121.6° | 120.1° |
| N1 | C1 | C2 | C3 | 177.1° | 177.6° |
| N1 | C1 | C2 | O2 | 55.9° | 62.6° |
| N1 | C1 | C2 | H2 | 66.1° | 57.7° |
| C5 | C4 | O4 | C3 | 122.8° | 119.7° |
| C5 | C4 | O4 | H4 | 118.5° | 120.2° |
| C5 | C4 | C3 | H4 | 118.4° | 119.9° |
| C5 | C4 | C3 | C2 | 53.9° | 57.0° |
| C5 | C4 | C3 | O3 | 175.2° | 176.8° |
| C4 | C5 | C6 | H61 | 61.4° | 60.0° |
| C4 | C5 | C6 | H7 | 178.6° | 60.0° |
| C4 | C5 | C6 | H62 | 58.6° | 179.9° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C5 | C4 | C3 | H3 | 66.8° | 63.0° |
| O4 | C4 | C3 | H4 | 119.2° | 120.2° |
| O4 | C4 | C3 | C2 | 68.5° | 62.9° |
| O4 | C4 | C3 | O3 | 52.9° | 56.9° |
| O4 | C4 | C5 | H5 | 171.5° | 177.7° |
| O4 | C4 | C3 | H3 | 170.9° | 177.1° |
| C1 | C2 | C3 | C4 | 58.0° | 57.0° |
| C1 | C2 | C3 | O2 | 123.1° | 119.8° |
| C1 | C2 | C3 | H2 | 116.4° | 119.9° |
| C1 | C2 | O2 | H2 | 121.3° | 120.2° |
| C1 | C2 | C3 | O3 | 177.9° | 176.9° |
| C2 | C1 | N1 | HN1 | 17.7° | 39.9° |
| C1 | C2 | C3 | H3 | 62.5° | 62.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.1° |
| C4 | C3 | C2 | O3 | 119.8° | 119.9° |
| C4 | C3 | C2 | H3 | 120.5° | 119.9° |
| C4 | C3 | C2 | O2 | 178.9° | 176.9° |
| C4 | C3 | O3 | H3 | 117.8° | 120.2° |
| C3 | C4 | C5 | H5 | 66.6° | 62.4° |
| C3 | C4 | O4 | HO4 | 57.2° | 179.7° |
| C4 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 58.3° | 62.9° |
| C3 | C2 | O2 | H2 | 120.2° | 120.1° |
| C2 | C3 | O3 | H3 | 119.7° | 120.3° |
| C3 | C2 | C1 | H1 | 55.5° | 62.3° |
| C2 | C3 | C4 | H4 | 172.3° | 176.9° |
| C2 | C3 | O3 | HO3 | 57.5° | 60.4° |
| C3 | C2 | O2 | HO2 | 61.4° | 179.7° |
| O2 | C2 | C3 | O3 | 59.1° | 63.3° |
| O2 | C2 | C1 | H1 | 65.7° | 57.5° |
| O2 | C2 | C3 | H3 | 60.6° | 56.9° |
| O3 | C3 | C4 | H4 | 66.3° | 63.3° |
| O3 | C3 | C2 | H2 | 61.5° | 57.0° |
| H12 | C13 | C12 | H8 | 2.3° | 0.0° |
| H9 | N2 | C14 | H10 | 6.2° | 0.0° |
| H10 | C14 | C15 | H11 | 7.0° | 0.1° |
| HN1 | N1 | C1 | H1 | 138.3° | 160.0° |
| H1 | C1 | C2 | H2 | 172.3° | 177.8° |
| H5 | C5 | C6 | H61 | 61.4° | 180.0° |
| H5 | C5 | C6 | H7 | 58.6° | 60.0° |
| H5 | C5 | C6 | H62 | 178.6° | 60.0° |
| H5 | C5 | C4 | H4 | 52.1° | 57.5° |
| H61 | C6 | H7 | H62 | 120.0° | 120.0° |
| H4 | C4 | O4 | HO4 | 61.5° | 60.2° |
| H4 | C4 | C3 | H3 | 51.7° | 56.9° |
| H3 | C3 | O3 | HO3 | 62.2° | 59.8° |
| H3 | C3 | C2 | H2 | 178.8° | 177.2° |
| H2 | C2 | O2 | HO2 | 58.8° | 60.1° |
