A1IGP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.54Å | 1.54Å | |
| C4 | N5 | sing | 1.47Å | 1.47Å | |
| N5 | C6 | sing | 1.35Å | 1.34Å | |
| C6 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | O13 | doub | 1.22Å | 1.21Å | |
| N5 | C3 | sing | 1.47Å | 1.47Å | |
| C12 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 114.2° | 114.2° |
| O1 | C2 | C4 | 116.6° | 114.2° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| O1 | C2 | H2 | 112.9° | 113.3° |
| C3 | C2 | C4 | 88.7° | 83.4° |
| C2 | C3 | N5 | 88.4° | 88.0° |
| C3 | C2 | H2 | 111.1° | 114.2° |
| C2 | C3 | H3A | 114.4° | 113.4° |
| C2 | C3 | H3B | 114.5° | 113.4° |
| C2 | C4 | N5 | 88.3° | 88.0° |
| C2 | C4 | H4B | 114.5° | 113.5° |
| C2 | C4 | H4A | 114.5° | 113.5° |
| C4 | C2 | H2 | 111.1° | 114.3° |
| C4 | N5 | C6 | 132.2° | 136.1° |
| C4 | N5 | C3 | 94.2° | 87.9° |
| N5 | C4 | H4B | 114.5° | 113.5° |
| N5 | C4 | H4A | 114.5° | 113.5° |
| N5 | C6 | C7 | 118.4° | 120.0° |
| N5 | C6 | O13 | 122.1° | 120.0° |
| C6 | N5 | C3 | 133.6° | 136.1° |
| C6 | C7 | C8 | 119.8° | 120.2° |
| C7 | C6 | O13 | 119.5° | 120.0° |
| C6 | C7 | C12 | 121.4° | 120.1° |
| C7 | C8 | C9 | 120.3° | 119.8° |
| C8 | C7 | C12 | 118.9° | 119.7° |
| C7 | C8 | H8 | 119.8° | 120.1° |
| C8 | C9 | C10 | 120.3° | 120.1° |
| C9 | C8 | H8 | 119.8° | 120.1° |
| C8 | C9 | H9 | 119.8° | 119.9° |
| C9 | C10 | C11 | 119.8° | 120.3° |
| C9 | C10 | H10 | 120.1° | 119.8° |
| C10 | C9 | H9 | 119.8° | 119.9° |
| C10 | C11 | C12 | 120.3° | 120.2° |
| C11 | C10 | H10 | 120.1° | 119.9° |
| C10 | C11 | H11 | 119.9° | 119.9° |
| C11 | C12 | C7 | 120.4° | 119.9° |
| C12 | C11 | H11 | 119.8° | 119.9° |
| C11 | C12 | H12 | 119.8° | 120.1° |
| N5 | C3 | H3A | 114.5° | 113.4° |
| N5 | C3 | H3B | 114.5° | 113.6° |
| C7 | C12 | H12 | 119.8° | 120.0° |
| H4B | C4 | H4A | 109.4° | 112.7° |
| H3A | C3 | H3B | 109.5° | 112.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C4 | 118.7° | 113.6° |
| O1 | C2 | C3 | H2 | 129.2° | 132.7° |
| O1 | C2 | C4 | H2 | 131.2° | 132.8° |
| O1 | C2 | C4 | N5 | 111.9° | 139.7° |
| O1 | C2 | C3 | N5 | 114.1° | 139.6° |
| O1 | C2 | C4 | H4B | 4.3° | 24.9° |
| O1 | C2 | C4 | H4A | 131.8° | 105.5° |
| O1 | C2 | C3 | H3A | 129.7° | 105.6° |
| O1 | C2 | C3 | H3B | 2.2° | 24.8° |
| C3 | C2 | C4 | H2 | 112.2° | 113.6° |
| C3 | C2 | C4 | N5 | 4.6° | 26.1° |
| C2 | C3 | N5 | C6 | 175.1° | 152.8° |
| C2 | C3 | N5 | H3A | 116.2° | 114.7° |
| C2 | C3 | N5 | H3B | 116.3° | 114.8° |
| C3 | C2 | C4 | H4B | 120.9° | 88.7° |
| C3 | C2 | C4 | H4A | 111.6° | 140.9° |
| C3 | C2 | O1 | H1 | 180.0° | 180.0° |
| C2 | C3 | H3A | H3B | 130.0° | 130.7° |
| C2 | C4 | N5 | H4B | 116.2° | 114.8° |
| C2 | C4 | N5 | H4A | 116.2° | 114.8° |
| C2 | C4 | N5 | C6 | 175.1° | 152.9° |
| C2 | C4 | H4B | H4A | 130.0° | 130.8° |
| C4 | C2 | O1 | H1 | 78.6° | 86.4° |
| C4 | C2 | C3 | H3A | 111.6° | 140.8° |
| C4 | C2 | C3 | H3B | 120.9° | 88.8° |
| C4 | N5 | C6 | C3 | 179.9° | 179.9° |
| C4 | N5 | C6 | C7 | 175.3° | 174.5° |
| C4 | N5 | C6 | O13 | 4.3° | 5.6° |
| N5 | C4 | H4B | H4A | 130.1° | 130.8° |
| N5 | C4 | C2 | H2 | 116.8° | 87.6° |
| C4 | N5 | C3 | H3A | 111.3° | 141.8° |
| C4 | N5 | C3 | H3B | 121.1° | 87.7° |
| N5 | C6 | C7 | O13 | 179.6° | 180.0° |
| N5 | C6 | C7 | C8 | 128.8° | 6.7° |
| N5 | C6 | C7 | C12 | 51.3° | 173.6° |
| C6 | N5 | C4 | H4B | 58.9° | 92.4° |
| C6 | N5 | C4 | H4A | 68.7° | 38.0° |
| C6 | N5 | C3 | H3A | 68.7° | 38.1° |
| C6 | N5 | C3 | H3B | 58.8° | 92.4° |
| C6 | C7 | C8 | C12 | 179.8° | 179.7° |
| C6 | C7 | C8 | C9 | 179.9° | 180.0° |
| C6 | C7 | C12 | C11 | 179.9° | 180.0° |
| C7 | C6 | N5 | C3 | 4.6° | 5.6° |
| C6 | C7 | C8 | H8 | 0.2° | 0.0° |
| C6 | C7 | C12 | H12 | 0.2° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C7 | C12 | C11 | 0.0° | 0.3° |
| C8 | C7 | C6 | O13 | 50.8° | 173.3° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C7 | C12 | H12 | 180.0° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.3° |
| C9 | C8 | C7 | C12 | 0.0° | 0.3° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.0° | 0.2° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 0.0° | 0.1° |
| C11 | C10 | C9 | H9 | 180.0° | 179.7° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C12 | C7 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| O13 | C6 | N5 | C3 | 175.8° | 174.4° |
| O13 | C6 | C7 | C12 | 129.0° | 6.4° |
| C3 | N5 | C4 | H4B | 121.1° | 87.7° |
| C3 | N5 | C4 | H4A | 111.4° | 141.9° |
| N5 | C3 | C2 | H2 | 116.8° | 87.7° |
| N5 | C3 | H3A | H3B | 130.0° | 130.9° |
| C12 | C7 | C8 | H8 | 180.0° | 179.7° |
| C7 | C12 | C11 | H11 | 180.0° | 180.0° |
| H4B | C4 | C2 | H2 | 126.9° | 157.6° |
| H4A | C4 | C2 | H2 | 0.6° | 27.2° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| H10 | C10 | C9 | H9 | 0.0° | 0.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.1° |
| H1 | O1 | C2 | H2 | 51.8° | 46.9° |
| H2 | C2 | C3 | H3A | 0.5° | 27.1° |
| H2 | C2 | C3 | H3B | 127.0° | 157.4° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
