A1IA4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.35Å | 1.31Å | |
| O1 | C | doub | 1.22Å | 1.22Å | |
| C | C1 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | doub | 1.38Å | 1.37Å | |
| C2 | N | sing | 1.34Å | 1.38Å | |
| N | C3 | sing | 1.36Å | 1.38Å | |
| C3 | C4 | doub | 1.35Å | 1.34Å | |
| O2 | C4 | sing | 1.36Å | 1.34Å | |
| C4 | C5 | sing | 1.42Å | 1.43Å | |
| C1 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | O3 | doub | 1.22Å | 1.22Å | |
| C6 | N | sing | 1.40Å | 1.43Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C9 | sing | 1.40Å | 1.40Å | |
| N1 | C12 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | N2 | sing | 1.47Å | 1.48Å | |
| N2 | C14 | sing | 1.47Å | 1.48Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| O2 | H3 | sing | 0.97Å | 0.95Å | |
| N2 | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | O1 | 122.2° | 120.0° |
| O | C | C1 | 116.0° | 120.0° |
| C | O | H | 109.5° | 117.0° |
| O1 | C | C1 | 121.8° | 120.0° |
| C | C1 | C2 | 119.0° | 120.8° |
| C | C1 | C5 | 122.2° | 120.9° |
| C1 | C2 | N | 122.4° | 120.5° |
| C2 | C1 | C5 | 118.8° | 118.3° |
| C1 | C2 | H1 | 118.8° | 119.8° |
| C2 | N | C3 | 118.7° | 122.3° |
| C2 | N | C6 | 120.7° | 118.8° |
| N | C2 | H1 | 118.8° | 119.8° |
| N | C3 | C4 | 122.7° | 121.7° |
| C3 | N | C6 | 120.7° | 118.8° |
| N | C3 | H2 | 118.6° | 119.1° |
| C3 | C4 | O2 | 120.8° | 120.3° |
| C3 | C4 | C5 | 120.4° | 119.3° |
| C4 | C3 | H2 | 118.7° | 119.2° |
| O2 | C4 | C5 | 118.8° | 120.3° |
| C4 | O2 | H3 | 109.5° | 114.0° |
| C4 | C5 | C1 | 117.0° | 117.9° |
| C4 | C5 | O3 | 120.6° | 121.1° |
| C1 | C5 | O3 | 122.3° | 121.1° |
| N | C6 | C7 | 120.2° | 120.0° |
| N | C6 | C11 | 120.2° | 120.0° |
| C6 | C7 | C8 | 120.2° | 120.0° |
| C7 | C6 | C11 | 119.6° | 120.0° |
| C6 | C7 | H4 | 119.9° | 120.0° |
| C7 | C8 | C9 | 120.8° | 120.0° |
| C8 | C7 | H4 | 119.9° | 120.0° |
| C7 | C8 | H5 | 119.6° | 120.0° |
| C8 | C9 | C10 | 118.5° | 120.0° |
| C8 | C9 | N1 | 120.8° | 120.0° |
| C9 | C8 | H5 | 119.6° | 120.0° |
| C9 | C10 | C11 | 120.7° | 120.0° |
| C10 | C9 | N1 | 120.7° | 120.0° |
| C9 | C10 | H6 | 119.7° | 120.0° |
| C10 | C11 | C6 | 120.2° | 120.0° |
| C11 | C10 | H6 | 119.6° | 120.0° |
| C10 | C11 | H7 | 119.9° | 120.0° |
| C6 | C11 | H7 | 119.9° | 120.0° |
| C9 | N1 | C12 | 121.9° | 111.0° |
| C9 | N1 | C15 | 121.3° | 111.0° |
| N1 | C12 | C13 | 110.6° | 109.4° |
| C12 | N1 | C15 | 115.3° | 110.9° |
| N1 | C12 | H9 | 109.2° | 109.5° |
| N1 | C12 | H8 | 109.2° | 109.5° |
| C12 | C13 | N2 | 111.3° | 109.4° |
| C13 | C12 | H9 | 109.2° | 109.5° |
| C13 | C12 | H8 | 109.2° | 109.4° |
| C12 | C13 | H10 | 109.0° | 109.5° |
| C12 | C13 | H11 | 109.0° | 109.5° |
| C13 | N2 | C14 | 111.7° | 110.9° |
| N2 | C13 | H10 | 109.0° | 109.5° |
| N2 | C13 | H11 | 109.0° | 109.5° |
| C13 | N2 | H17 | 109.0° | 111.0° |
| N2 | C14 | C15 | 110.5° | 109.3° |
| N2 | C14 | H14 | 109.2° | 109.5° |
| N2 | C14 | H13 | 109.2° | 109.5° |
| C14 | N2 | H17 | 108.9° | 111.0° |
| C14 | C15 | N1 | 110.4° | 109.4° |
| C15 | C14 | H14 | 109.2° | 109.5° |
| C15 | C14 | H13 | 109.2° | 109.4° |
| C14 | C15 | H16 | 109.2° | 109.5° |
| C14 | C15 | H15 | 109.2° | 109.5° |
| N1 | C15 | H16 | 109.2° | 109.5° |
| N1 | C15 | H15 | 109.2° | 109.5° |
| H9 | C12 | H8 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.4° | 109.5° |
| H14 | C14 | H13 | 109.5° | 109.5° |
| H16 | C15 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | O1 | C1 | 179.9° | 180.0° |
| O | C | C1 | C2 | 166.9° | 180.0° |
| O | C | C1 | C5 | 12.9° | 0.3° |
| O1 | C | C1 | C2 | 13.1° | 0.0° |
| O1 | C | C1 | C5 | 167.1° | 179.7° |
| O1 | C | O | H | 0.0° | 0.1° |
| C | C1 | C2 | C5 | 179.8° | 179.7° |
| C | C1 | C2 | N | 180.0° | 179.8° |
| C | C1 | C5 | C4 | 179.9° | 179.7° |
| C | C1 | C5 | O3 | 0.2° | 0.3° |
| C | C1 | C2 | H1 | 0.1° | 0.3° |
| C1 | C | O | H | 179.9° | 180.0° |
| C1 | C2 | N | H1 | 180.0° | 179.9° |
| C1 | C2 | N | C3 | 0.0° | 0.1° |
| C2 | C1 | C5 | C4 | 0.3° | 0.0° |
| C2 | C1 | C5 | O3 | 180.0° | 180.0° |
| C1 | C2 | N | C6 | 180.0° | 179.9° |
| C2 | N | C3 | C6 | 180.0° | 180.0° |
| C2 | N | C3 | C4 | 0.2° | 0.1° |
| N | C2 | C1 | C5 | 0.2° | 0.1° |
| C2 | N | C6 | C7 | 102.0° | 173.7° |
| C2 | N | C6 | C11 | 78.2° | 5.8° |
| C2 | N | C3 | H2 | 179.8° | 179.9° |
| N | C3 | C4 | H2 | 180.0° | 180.0° |
| N | C3 | C4 | O2 | 179.8° | 180.0° |
| N | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | N | C6 | C7 | 78.0° | 6.3° |
| C3 | N | C6 | C11 | 101.8° | 174.2° |
| C3 | N | C2 | H1 | 180.0° | 180.0° |
| C3 | C4 | O2 | C5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | O3 | 179.8° | 180.0° |
| C4 | C3 | N | C6 | 179.8° | 179.9° |
| C3 | C4 | O2 | H3 | 180.0° | 180.0° |
| O2 | C4 | C5 | C1 | 180.0° | 180.0° |
| O2 | C4 | C5 | O3 | 0.2° | 0.1° |
| O2 | C4 | C3 | H2 | 0.2° | 0.0° |
| C4 | C5 | C1 | O3 | 179.7° | 180.0° |
| C5 | C4 | C3 | H2 | 179.9° | 179.9° |
| C5 | C4 | O2 | H3 | 0.1° | 0.1° |
| C5 | C1 | C2 | H1 | 179.7° | 180.0° |
| N | C6 | C7 | C11 | 179.8° | 179.5° |
| N | C6 | C7 | C8 | 180.0° | 180.0° |
| N | C6 | C11 | C10 | 180.0° | 180.0° |
| C6 | N | C2 | H1 | 0.0° | 0.0° |
| C6 | N | C3 | H2 | 0.2° | 0.1° |
| N | C6 | C7 | H4 | 0.1° | 0.3° |
| N | C6 | C11 | H7 | 0.0° | 0.3° |
| C6 | C7 | C8 | H4 | 180.0° | 179.7° |
| C6 | C7 | C8 | C9 | 0.1° | 0.3° |
| C7 | C6 | C11 | C10 | 0.2° | 0.6° |
| C6 | C7 | C8 | H5 | 179.9° | 179.8° |
| C7 | C6 | C11 | H7 | 179.8° | 179.8° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C6 | C11 | 0.2° | 0.5° |
| C7 | C8 | C9 | N1 | 179.9° | 180.0° |
| C8 | C9 | C10 | N1 | 179.7° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C8 | C9 | N1 | C12 | 128.2° | 56.2° |
| C8 | C9 | N1 | C15 | 36.9° | 180.0° |
| C9 | C8 | C7 | H4 | 179.9° | 180.0° |
| C8 | C9 | C10 | H6 | 179.8° | 179.9° |
| C9 | C10 | C11 | H6 | 180.0° | 179.8° |
| C9 | C10 | C11 | C6 | 0.2° | 0.4° |
| C10 | C9 | N1 | C12 | 52.1° | 123.8° |
| C10 | C9 | N1 | C15 | 142.9° | 0.0° |
| C10 | C9 | C8 | H5 | 179.9° | 180.0° |
| C9 | C10 | C11 | H7 | 179.8° | 180.0° |
| C10 | C11 | C6 | H7 | 180.0° | 179.7° |
| C11 | C10 | C9 | N1 | 179.9° | 179.9° |
| C11 | C6 | C7 | H4 | 179.9° | 179.7° |
| C6 | C11 | C10 | H6 | 179.8° | 179.8° |
| C9 | N1 | C12 | C15 | 165.9° | 123.9° |
| C9 | N1 | C12 | C13 | 114.2° | 176.8° |
| C9 | N1 | C15 | C14 | 113.0° | 176.8° |
| N1 | C9 | C8 | H5 | 0.1° | 0.0° |
| N1 | C9 | C10 | H6 | 0.1° | 0.1° |
| C9 | N1 | C12 | H9 | 6.0° | 56.8° |
| C9 | N1 | C12 | H8 | 125.7° | 63.2° |
| C9 | N1 | C15 | H16 | 7.2° | 63.2° |
| C9 | N1 | C15 | H15 | 126.9° | 56.8° |
| N1 | C12 | C13 | H9 | 120.2° | 120.0° |
| N1 | C12 | C13 | H8 | 120.2° | 120.0° |
| N1 | C12 | C13 | N2 | 52.0° | 58.4° |
| C12 | N1 | C15 | C14 | 53.0° | 59.3° |
| N1 | C12 | H9 | H8 | 119.5° | 120.1° |
| N1 | C12 | C13 | H10 | 68.2° | 178.4° |
| N1 | C12 | C13 | H11 | 172.3° | 61.6° |
| C12 | N1 | C15 | H16 | 173.1° | 60.7° |
| C12 | N1 | C15 | H15 | 67.2° | 179.3° |
| C12 | C13 | N2 | H10 | 120.3° | 120.0° |
| C12 | C13 | N2 | H11 | 120.3° | 120.0° |
| C12 | C13 | N2 | C14 | 56.6° | 59.3° |
| C13 | C12 | N1 | C15 | 51.7° | 59.3° |
| C13 | C12 | H9 | H8 | 119.5° | 120.0° |
| C12 | C13 | H10 | H11 | 119.1° | 120.0° |
| C12 | C13 | N2 | H17 | 176.9° | 64.6° |
| C13 | N2 | C14 | H17 | 120.4° | 124.0° |
| C13 | N2 | C14 | C15 | 57.5° | 59.4° |
| N2 | C13 | C12 | H9 | 172.2° | 178.4° |
| N2 | C13 | C12 | H8 | 68.1° | 61.6° |
| N2 | C13 | H10 | H11 | 119.2° | 120.1° |
| C13 | N2 | C14 | H14 | 62.6° | 60.6° |
| C13 | N2 | C14 | H13 | 177.7° | 179.3° |
| N2 | C14 | C15 | H14 | 120.1° | 120.0° |
| N2 | C14 | C15 | H13 | 120.2° | 120.0° |
| N2 | C14 | C15 | N1 | 54.3° | 58.4° |
| C14 | N2 | C13 | H10 | 63.7° | 179.4° |
| C14 | N2 | C13 | H11 | 176.8° | 60.6° |
| N2 | C14 | H14 | H13 | 119.5° | 120.1° |
| N2 | C14 | C15 | H16 | 174.5° | 61.6° |
| N2 | C14 | C15 | H15 | 65.8° | 178.4° |
| C14 | C15 | N1 | H16 | 120.2° | 120.0° |
| C14 | C15 | N1 | H15 | 120.2° | 120.0° |
| C15 | C14 | H14 | H13 | 119.5° | 120.0° |
| C14 | C15 | H16 | H15 | 119.5° | 120.0° |
| C15 | C14 | N2 | H17 | 177.9° | 64.6° |
| C15 | N1 | C12 | H9 | 171.9° | 179.3° |
| C15 | N1 | C12 | H8 | 68.5° | 60.7° |
| N1 | C15 | C14 | H14 | 65.8° | 61.5° |
| N1 | C15 | C14 | H13 | 174.5° | 178.4° |
| N1 | C15 | H16 | H15 | 119.6° | 120.0° |
| H4 | C7 | C8 | H5 | 0.1° | 0.0° |
| H6 | C10 | C11 | H7 | 0.2° | 0.1° |
| H9 | C12 | C13 | H10 | 51.9° | 61.6° |
| H9 | C12 | C13 | H11 | 67.5° | 58.4° |
| H8 | C12 | C13 | H10 | 171.6° | 58.4° |
| H8 | C12 | C13 | H11 | 52.2° | 178.4° |
| H10 | C13 | N2 | H17 | 56.6° | 55.4° |
| H11 | C13 | N2 | H17 | 62.8° | 175.4° |
| H14 | C14 | C15 | H16 | 54.4° | 178.4° |
| H14 | C14 | C15 | H15 | 174.0° | 58.4° |
| H14 | C14 | N2 | H17 | 57.7° | 175.4° |
| H13 | C14 | C15 | H16 | 65.3° | 58.4° |
| H13 | C14 | C15 | H15 | 54.3° | 61.6° |
| H13 | C14 | N2 | H17 | 61.9° | 55.3° |
