A1I2P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O05 | S03 | doub | 1.42Å | 1.45Å | |
| C01 | N02 | sing | 1.47Å | 1.43Å | |
| N02 | S03 | sing | 1.65Å | 1.70Å | |
| S03 | O04 | doub | 1.42Å | 1.46Å | |
| S03 | C06 | sing | 1.76Å | 1.80Å | |
| C06 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C06 | C07 | doub | 1.35Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C08 | C07 | sing | 1.51Å | 1.52Å | |
| C11 | N10 | doub | 1.30Å | 1.33Å | Aromatic |
| C07 | O09 | sing | 1.34Å | 1.30Å | Aromatic |
| N10 | O09 | sing | 1.21Å | 1.35Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| N02 | H4 | sing | 0.97Å | 1.00Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O05 | S03 | N02 | 113.8° | 106.4° |
| O05 | S03 | O04 | 101.1° | 123.1° |
| O05 | S03 | C06 | 110.7° | 106.4° |
| C01 | N02 | S03 | 121.1° | 120.0° |
| N02 | C01 | H1 | 109.5° | 109.4° |
| N02 | C01 | H2 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.4° | 109.5° |
| C01 | N02 | H4 | 106.5° | 120.0° |
| N02 | S03 | O04 | 111.8° | 106.4° |
| N02 | S03 | C06 | 108.4° | 107.2° |
| S03 | N02 | H4 | 106.5° | 120.0° |
| O04 | S03 | C06 | 111.0° | 106.4° |
| S03 | C06 | C11 | 125.9° | 128.0° |
| S03 | C06 | C07 | 126.2° | 128.0° |
| C11 | C06 | C07 | 107.9° | 104.0° |
| C06 | C11 | C12 | 128.0° | 126.8° |
| C06 | C11 | N10 | 106.5° | 106.4° |
| C06 | C07 | C08 | 129.1° | 126.8° |
| C06 | C07 | O09 | 106.2° | 106.4° |
| C12 | C11 | N10 | 125.5° | 126.8° |
| C11 | C12 | H8 | 109.5° | 109.5° |
| C11 | C12 | H9 | 109.5° | 109.5° |
| C11 | C12 | H10 | 109.5° | 109.4° |
| C08 | C07 | O09 | 124.7° | 126.8° |
| C07 | C08 | H5 | 109.5° | 109.4° |
| C07 | C08 | H6 | 109.5° | 109.5° |
| C07 | C08 | H7 | 109.5° | 109.4° |
| C11 | N10 | O09 | 107.3° | 111.6° |
| C07 | O09 | N10 | 112.1° | 111.6° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C08 | H6 | 109.5° | 109.5° |
| H5 | C08 | H7 | 109.4° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O05 | S03 | N02 | C01 | 58.7° | 48.5° |
| O05 | S03 | N02 | O04 | 113.7° | 132.9° |
| O05 | S03 | N02 | C06 | 123.6° | 113.5° |
| O05 | S03 | O04 | C06 | 117.4° | 122.9° |
| O05 | S03 | C06 | C11 | 45.5° | 156.4° |
| O05 | S03 | C06 | C07 | 135.1° | 23.9° |
| O05 | S03 | N02 | H4 | 62.9° | 131.5° |
| C01 | N02 | S03 | H4 | 121.7° | 180.0° |
| C01 | N02 | S03 | O04 | 172.5° | 178.5° |
| C01 | N02 | S03 | C06 | 64.9° | 65.0° |
| N02 | C01 | H1 | H2 | 120.0° | 119.9° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| N02 | S03 | O04 | C06 | 121.2° | 114.1° |
| N02 | S03 | C06 | C11 | 171.0° | 90.0° |
| N02 | S03 | C06 | C07 | 9.6° | 89.7° |
| S03 | N02 | C01 | H1 | 180.0° | 60.0° |
| S03 | N02 | C01 | H2 | 60.0° | 179.9° |
| S03 | N02 | C01 | H3 | 60.0° | 60.0° |
| O04 | S03 | C06 | C11 | 65.9° | 23.6° |
| O04 | S03 | C06 | C07 | 113.5° | 156.7° |
| O04 | S03 | N02 | H4 | 50.8° | 1.5° |
| S03 | C06 | C11 | C07 | 179.5° | 179.8° |
| S03 | C06 | C11 | C12 | 0.0° | 0.0° |
| S03 | C06 | C07 | C08 | 0.7° | 0.0° |
| S03 | C06 | C11 | N10 | 179.6° | 179.9° |
| S03 | C06 | C07 | O09 | 179.3° | 179.9° |
| C06 | S03 | N02 | H4 | 173.4° | 115.0° |
| C06 | C11 | C12 | N10 | 179.5° | 179.8° |
| C11 | C06 | C07 | C08 | 179.9° | 179.8° |
| C11 | C06 | C07 | O09 | 0.2° | 0.2° |
| C06 | C11 | N10 | O09 | 0.4° | 0.4° |
| C06 | C11 | C12 | H8 | 179.5° | 90.0° |
| C06 | C11 | C12 | H9 | 60.5° | 150.0° |
| C06 | C11 | C12 | H10 | 59.5° | 30.0° |
| C07 | C06 | C11 | C12 | 179.5° | 179.8° |
| C06 | C07 | C08 | O09 | 180.0° | 180.0° |
| C07 | C06 | C11 | N10 | 0.1° | 0.3° |
| C06 | C07 | O09 | N10 | 0.4° | 0.0° |
| C06 | C07 | C08 | H5 | 180.0° | 90.0° |
| C06 | C07 | C08 | H6 | 59.9° | 150.0° |
| C06 | C07 | C08 | H7 | 60.1° | 30.0° |
| C12 | C11 | N10 | O09 | 179.2° | 179.8° |
| C11 | C12 | H8 | H9 | 120.0° | 120.0° |
| C11 | C12 | H8 | H10 | 120.0° | 120.0° |
| C11 | C12 | H9 | H10 | 120.0° | 120.0° |
| C08 | C07 | O09 | N10 | 179.6° | 180.0° |
| C07 | C08 | H5 | H6 | 120.0° | 120.0° |
| C07 | C08 | H5 | H7 | 120.0° | 119.9° |
| C07 | C08 | H6 | H7 | 120.0° | 120.0° |
| C11 | N10 | O09 | C07 | 0.5° | 0.3° |
| N10 | C11 | C12 | H8 | 0.0° | 89.9° |
| N10 | C11 | C12 | H9 | 120.0° | 30.2° |
| N10 | C11 | C12 | H10 | 120.0° | 150.2° |
| O09 | C07 | C08 | H5 | 0.0° | 90.0° |
| O09 | C07 | C08 | H6 | 120.0° | 30.0° |
| O09 | C07 | C08 | H7 | 120.0° | 150.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H1 | C01 | N02 | H4 | 58.3° | 120.0° |
| H2 | C01 | N02 | H4 | 61.7° | 0.0° |
| H3 | C01 | N02 | H4 | 178.3° | 120.0° |
| H5 | C08 | H6 | H7 | 120.0° | 120.0° |
| H8 | C12 | H9 | H10 | 120.0° | 120.0° |
