A1I3I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | O04 | sing | 1.43Å | 1.45Å | |
| C03 | C02 | sing | 1.53Å | 1.50Å | |
| N11 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| N11 | N07 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.36Å | Aromatic |
| O04 | C05 | sing | 1.43Å | 1.44Å | |
| C05 | N07 | sing | 1.47Å | 1.44Å | |
| C05 | C06 | sing | 1.53Å | 1.51Å | |
| N07 | C08 | sing | 1.35Å | 1.35Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.45Å | |
| C09 | C08 | doub | 1.35Å | 1.37Å | Aromatic |
| C06 | C01 | sing | 1.53Å | 1.47Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | C03 | C02 | 113.6° | 109.4° |
| C03 | O04 | C05 | 107.1° | 114.1° |
| O04 | C03 | H6 | 108.4° | 109.5° |
| O04 | C03 | H7 | 108.4° | 109.5° |
| C03 | C02 | C01 | 111.6° | 109.1° |
| C03 | C02 | H4 | 108.9° | 109.5° |
| C03 | C02 | H5 | 108.9° | 109.6° |
| C02 | C03 | H6 | 108.4° | 109.5° |
| C02 | C03 | H7 | 108.4° | 109.4° |
| C10 | N11 | N07 | 108.2° | 108.2° |
| N11 | C10 | C09 | 108.9° | 108.2° |
| N11 | C10 | H1 | 125.5° | 125.9° |
| N11 | N07 | C05 | 128.5° | 126.0° |
| N11 | N07 | C08 | 107.1° | 107.9° |
| C10 | C09 | C08 | 107.3° | 107.9° |
| C09 | C10 | H1 | 125.6° | 125.9° |
| C10 | C09 | H12 | 126.3° | 126.1° |
| O04 | C05 | N07 | 99.5° | 109.5° |
| O04 | C05 | C06 | 109.4° | 109.5° |
| O04 | C05 | H8 | 106.0° | 109.5° |
| N07 | C05 | C06 | 128.8° | 109.5° |
| C05 | N07 | C08 | 124.1° | 126.1° |
| N07 | C05 | H8 | 106.0° | 109.5° |
| C05 | C06 | C01 | 114.9° | 109.1° |
| C06 | C05 | H8 | 105.3° | 109.4° |
| C05 | C06 | H9 | 108.1° | 109.6° |
| C05 | C06 | H10 | 108.1° | 109.5° |
| N07 | C08 | C09 | 108.4° | 107.8° |
| N07 | C08 | H11 | 125.8° | 126.1° |
| C02 | C01 | C06 | 116.1° | 109.1° |
| C02 | C01 | H2 | 107.8° | 109.5° |
| C02 | C01 | H3 | 107.8° | 109.6° |
| C01 | C02 | H4 | 108.9° | 109.5° |
| C01 | C02 | H5 | 108.9° | 109.5° |
| C09 | C08 | H11 | 125.8° | 126.2° |
| C08 | C09 | H12 | 126.3° | 126.0° |
| C06 | C01 | H2 | 107.8° | 109.5° |
| C06 | C01 | H3 | 107.8° | 109.5° |
| C01 | C06 | H9 | 108.1° | 109.4° |
| C01 | C06 | H10 | 108.1° | 109.6° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.4° |
| H9 | C06 | H10 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | C03 | C02 | H6 | 120.6° | 120.1° |
| O04 | C03 | C02 | H7 | 120.6° | 120.0° |
| C03 | O04 | C05 | N07 | 159.1° | 178.8° |
| C03 | O04 | C05 | C06 | 63.7° | 61.2° |
| O04 | C03 | C02 | C01 | 12.3° | 57.6° |
| O04 | C03 | C02 | H4 | 108.0° | 177.5° |
| O04 | C03 | C02 | H5 | 132.6° | 62.3° |
| O04 | C03 | H6 | H7 | 118.1° | 120.0° |
| C03 | O04 | C05 | H8 | 49.3° | 58.8° |
| C02 | C03 | O04 | C05 | 64.2° | 61.2° |
| C03 | C02 | C01 | H4 | 120.3° | 119.9° |
| C03 | C02 | C01 | H5 | 120.3° | 119.9° |
| C03 | C02 | C01 | C06 | 37.6° | 56.9° |
| C03 | C02 | C01 | H2 | 83.4° | 176.8° |
| C03 | C02 | C01 | H3 | 158.5° | 63.0° |
| C03 | C02 | H4 | H5 | 119.0° | 120.2° |
| C02 | C03 | H6 | H7 | 118.1° | 120.0° |
| N11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C10 | N11 | N07 | C05 | 175.3° | 179.9° |
| C10 | N11 | N07 | C08 | 1.4° | 0.2° |
| N11 | C10 | C09 | C08 | 0.5° | 0.2° |
| N11 | C10 | C09 | H12 | 179.6° | 179.8° |
| N07 | N11 | C10 | C09 | 0.6° | 0.0° |
| N11 | N07 | C05 | O04 | 22.4° | 64.6° |
| N11 | N07 | C05 | C08 | 173.0° | 179.6° |
| N11 | N07 | C05 | C06 | 147.0° | 55.4° |
| N11 | N07 | C08 | C09 | 1.7° | 0.3° |
| N07 | N11 | C10 | H1 | 179.4° | 179.8° |
| N11 | N07 | C05 | H8 | 87.4° | 175.4° |
| N11 | N07 | C08 | H11 | 178.3° | 179.6° |
| C10 | C09 | C08 | N07 | 1.4° | 0.3° |
| C10 | C09 | C08 | H12 | 180.0° | 180.0° |
| C10 | C09 | C08 | H11 | 178.7° | 179.6° |
| O04 | C05 | N07 | C06 | 124.6° | 120.0° |
| O04 | C05 | N07 | H8 | 109.8° | 120.0° |
| O04 | C05 | C06 | H8 | 113.5° | 120.0° |
| O04 | C05 | N07 | C08 | 164.6° | 115.1° |
| O04 | C05 | C06 | C01 | 15.0° | 57.5° |
| C05 | O04 | C03 | H6 | 175.2° | 58.8° |
| C05 | O04 | C03 | H7 | 56.4° | 178.8° |
| O04 | C05 | C06 | H9 | 135.8° | 62.3° |
| O04 | C05 | C06 | H10 | 105.8° | 177.5° |
| N07 | C05 | C06 | H8 | 125.9° | 120.0° |
| C05 | N07 | C08 | C09 | 176.0° | 180.0° |
| N07 | C05 | C06 | C01 | 135.6° | 177.5° |
| N07 | C05 | C06 | H9 | 103.6° | 57.7° |
| N07 | C05 | C06 | H10 | 14.8° | 62.5° |
| C05 | N07 | C08 | H11 | 4.1° | 0.0° |
| C06 | C05 | N07 | C08 | 40.0° | 124.9° |
| C05 | C06 | C01 | C02 | 36.8° | 56.9° |
| C05 | C06 | C01 | H9 | 120.8° | 119.8° |
| C05 | C06 | C01 | H10 | 120.8° | 120.0° |
| C05 | C06 | C01 | H2 | 84.2° | 176.8° |
| C05 | C06 | C01 | H3 | 157.7° | 63.1° |
| C05 | C06 | H9 | H10 | 117.5° | 120.2° |
| N07 | C08 | C09 | H11 | 180.0° | 179.9° |
| C08 | N07 | C05 | H8 | 85.6° | 5.0° |
| N07 | C08 | C09 | H12 | 178.7° | 179.7° |
| C02 | C01 | C06 | H2 | 121.0° | 119.9° |
| C02 | C01 | C06 | H3 | 120.9° | 120.0° |
| C02 | C01 | H2 | H3 | 117.0° | 120.2° |
| C01 | C02 | H4 | H5 | 119.0° | 120.1° |
| C01 | C02 | C03 | H6 | 132.9° | 62.4° |
| C01 | C02 | C03 | H7 | 108.3° | 177.6° |
| C02 | C01 | C06 | H9 | 84.0° | 63.0° |
| C02 | C01 | C06 | H10 | 157.6° | 176.8° |
| C08 | C09 | C10 | H1 | 179.5° | 180.0° |
| C06 | C01 | H2 | H3 | 117.0° | 120.1° |
| C06 | C01 | C02 | H4 | 157.9° | 176.8° |
| C06 | C01 | C02 | H5 | 82.8° | 63.0° |
| C01 | C06 | C05 | H8 | 98.5° | 62.5° |
| C01 | C06 | H9 | H10 | 117.5° | 120.2° |
| H1 | C10 | C09 | H12 | 0.4° | 0.0° |
| H2 | C01 | C02 | H4 | 36.9° | 63.3° |
| H2 | C01 | C02 | H5 | 156.3° | 56.9° |
| H2 | C01 | C06 | H9 | 155.0° | 56.9° |
| H2 | C01 | C06 | H10 | 36.6° | 63.3° |
| H3 | C01 | C02 | H4 | 81.2° | 56.9° |
| H3 | C01 | C02 | H5 | 38.2° | 177.1° |
| H3 | C01 | C06 | H9 | 36.9° | 177.0° |
| H3 | C01 | C06 | H10 | 81.5° | 56.8° |
| H4 | C02 | C03 | H6 | 12.6° | 57.5° |
| H4 | C02 | C03 | H7 | 131.4° | 62.5° |
| H5 | C02 | C03 | H6 | 106.7° | 177.7° |
| H5 | C02 | C03 | H7 | 12.1° | 57.7° |
| H8 | C05 | C06 | H9 | 22.3° | 177.7° |
| H8 | C05 | C06 | H10 | 140.7° | 57.5° |
| H11 | C08 | C09 | H12 | 1.3° | 0.4° |
