A1I5P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.45Å | |
| O1 | C1 | doub | 1.22Å | 1.21Å | |
| O | C1 | sing | 1.35Å | 1.34Å | |
| C1 | C2 | sing | 1.42Å | 1.48Å | |
| C2 | C3 | sing | 1.48Å | 1.46Å | Aromatic |
| C2 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C9 | sing | 1.37Å | 1.34Å | |
| C9 | N | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 116.5° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.4° |
| O | C | H4 | 109.5° | 109.4° |
| O1 | C1 | O | 123.8° | 120.0° |
| O1 | C1 | C2 | 124.1° | 120.0° |
| O | C1 | C2 | 112.1° | 120.0° |
| C1 | C2 | C3 | 125.3° | 126.9° |
| C1 | C2 | C9 | 128.4° | 126.9° |
| C3 | C2 | C9 | 106.3° | 106.2° |
| C2 | C3 | C4 | 134.5° | 133.7° |
| C2 | C3 | C8 | 106.9° | 106.1° |
| C2 | C9 | N1 | 128.6° | 125.4° |
| C2 | C9 | N | 109.7° | 109.2° |
| C3 | C4 | C5 | 119.7° | 119.7° |
| C4 | C3 | C8 | 118.6° | 120.1° |
| C3 | C4 | H10 | 120.2° | 120.2° |
| C4 | C5 | C6 | 120.8° | 120.3° |
| C4 | C5 | H9 | 119.6° | 119.9° |
| C5 | C4 | H10 | 120.1° | 120.1° |
| C3 | C8 | N | 108.6° | 107.9° |
| C3 | C8 | C7 | 121.8° | 119.3° |
| N1 | C9 | N | 121.8° | 125.4° |
| C9 | N1 | H5 | 109.5° | 119.9° |
| C9 | N1 | H6 | 109.5° | 120.0° |
| C9 | N | C8 | 108.6° | 110.5° |
| C9 | N | H7 | 125.7° | 124.7° |
| C5 | C6 | C7 | 120.7° | 120.6° |
| C5 | C6 | H8 | 119.6° | 119.7° |
| C6 | C5 | H9 | 119.6° | 119.9° |
| N | C8 | C7 | 129.6° | 132.8° |
| C8 | N | H7 | 125.7° | 124.8° |
| C8 | C7 | C6 | 118.3° | 120.0° |
| C8 | C7 | H1 | 120.8° | 120.0° |
| C6 | C7 | H1 | 120.9° | 120.0° |
| C7 | C6 | H8 | 119.6° | 119.7° |
| H2 | C | H3 | 109.5° | 109.6° |
| H2 | C | H4 | 109.5° | 109.4° |
| H3 | C | H4 | 109.4° | 109.5° |
| H5 | N1 | H6 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | O1 | 22.2° | 0.2° |
| C | O | C1 | C2 | 157.3° | 180.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H2 | H4 | 120.0° | 119.9° |
| O | C | H3 | H4 | 120.0° | 119.9° |
| O1 | C1 | O | C2 | 179.6° | 179.8° |
| O1 | C1 | C2 | C3 | 0.8° | 90.0° |
| O1 | C1 | C2 | C9 | 178.6° | 90.3° |
| O | C1 | C2 | C3 | 179.7° | 90.3° |
| O | C1 | C2 | C9 | 1.0° | 89.5° |
| C1 | O | C | H2 | 180.0° | 59.9° |
| C1 | O | C | H3 | 60.0° | 180.0° |
| C1 | O | C | H4 | 60.0° | 60.0° |
| C1 | C2 | C3 | C9 | 179.5° | 179.8° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | C8 | 179.4° | 180.0° |
| C1 | C2 | C9 | N1 | 0.5° | 0.0° |
| C1 | C2 | C9 | N | 179.5° | 179.9° |
| C2 | C3 | C4 | C8 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 179.8° | 180.0° |
| C3 | C2 | C9 | N1 | 180.0° | 179.8° |
| C3 | C2 | C9 | N | 0.0° | 0.3° |
| C2 | C3 | C8 | N | 0.2° | 0.0° |
| C2 | C3 | C8 | C7 | 179.9° | 180.0° |
| C2 | C3 | C4 | H10 | 0.2° | 0.0° |
| C9 | C2 | C3 | C4 | 180.0° | 179.8° |
| C9 | C2 | C3 | C8 | 0.1° | 0.2° |
| C2 | C9 | N1 | N | 180.0° | 179.9° |
| C2 | C9 | N | C8 | 0.1° | 0.4° |
| C2 | C9 | N1 | H5 | 180.0° | 0.0° |
| C2 | C9 | N1 | H6 | 60.0° | 180.0° |
| C2 | C9 | N | H7 | 179.9° | 179.8° |
| C3 | C4 | C5 | H10 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C8 | N | 179.9° | 180.0° |
| C4 | C3 | C8 | C7 | 0.2° | 0.0° |
| C3 | C4 | C5 | H9 | 179.9° | 180.0° |
| C5 | C4 | C3 | C8 | 0.2° | 0.0° |
| C4 | C5 | C6 | H9 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C4 | C5 | C6 | H8 | 179.9° | 180.0° |
| C3 | C8 | N | C9 | 0.2° | 0.2° |
| C3 | C8 | N | C7 | 179.7° | 180.0° |
| C3 | C8 | C7 | C6 | 0.0° | 0.0° |
| C3 | C8 | C7 | H1 | 180.0° | 180.0° |
| C3 | C8 | N | H7 | 179.8° | 179.9° |
| C8 | C3 | C4 | H10 | 179.8° | 180.0° |
| N1 | C9 | N | C8 | 179.9° | 179.8° |
| C9 | N1 | H5 | H6 | 120.0° | 180.0° |
| N1 | C9 | N | H7 | 0.2° | 0.1° |
| C9 | N | C8 | H7 | 180.0° | 179.9° |
| C9 | N | C8 | C7 | 179.9° | 179.7° |
| N | C9 | N1 | H5 | 0.0° | 179.8° |
| N | C9 | N1 | H6 | 120.1° | 0.2° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C5 | C6 | C7 | H8 | 180.0° | 179.9° |
| C5 | C6 | C7 | H1 | 179.9° | 179.9° |
| C6 | C5 | C4 | H10 | 179.9° | 180.0° |
| N | C8 | C7 | C6 | 179.6° | 180.0° |
| N | C8 | C7 | H1 | 0.3° | 0.1° |
| C8 | C7 | C6 | H1 | 180.0° | 180.0° |
| C7 | C8 | N | H7 | 0.1° | 0.1° |
| C8 | C7 | C6 | H8 | 179.8° | 180.0° |
| C7 | C6 | C5 | H9 | 179.9° | 180.0° |
| H1 | C7 | C6 | H8 | 0.2° | 0.0° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
| H8 | C6 | C5 | H9 | 0.1° | 0.0° |
| H9 | C5 | C4 | H10 | 0.1° | 0.0° |
