IAG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C12 | sing | 1.34Å | 1.33Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C12 | O2 | doub | 1.21Å | 1.34Å | |
| C12 | C11 | sing | 1.51Å | 1.48Å | |
| C11 | N2 | sing | 1.46Å | 1.50Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N2 | C10 | sing | 1.35Å | 1.33Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C10 | O1 | doub | 1.21Å | 1.31Å | |
| C10 | C9 | sing | 1.51Å | 1.48Å | |
| C9 | C2 | sing | 1.51Å | 1.45Å | |
| C9 | HC91 | sing | 1.09Å | 1.10Å | |
| C9 | HC92 | sing | 1.09Å | 1.10Å | |
| C2 | C1 | doub | 1.34Å | 1.41Å | Aromatic |
| C2 | C7 | sing | 1.46Å | 1.34Å | Aromatic |
| C1 | N1 | sing | 1.37Å | 1.36Å | Aromatic |
| C1 | HC1 | sing | 1.08Å | 1.08Å | |
| N1 | C8 | sing | 1.38Å | 1.34Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | C3 | sing | 1.40Å | 1.35Å | Aromatic |
| C8 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | doub | 1.37Å | 1.37Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.08Å | |
| C3 | HC3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O3 | HO3 | 109.5° | 120.0° |
| O3 | C12 | O2 | 132.7° | 120.1° |
| O3 | C12 | C11 | 111.5° | 120.0° |
| O2 | C12 | C11 | 115.8° | 119.9° |
| C12 | C11 | N2 | 102.1° | 109.5° |
| C12 | C11 | H111 | 112.0° | 109.5° |
| C12 | C11 | H112 | 113.6° | 109.5° |
| N2 | C11 | H111 | 112.0° | 109.4° |
| N2 | C11 | H112 | 113.6° | 109.5° |
| C11 | N2 | C10 | 108.2° | 120.0° |
| C11 | N2 | HN2 | 125.9° | 120.0° |
| H111 | C11 | H112 | 103.9° | 109.4° |
| C10 | N2 | HN2 | 125.9° | 120.0° |
| N2 | C10 | O1 | 125.8° | 120.0° |
| N2 | C10 | C9 | 111.3° | 120.0° |
| O1 | C10 | C9 | 122.8° | 120.0° |
| C10 | C9 | C2 | 111.9° | 109.4° |
| C10 | C9 | HC91 | 108.7° | 109.5° |
| C10 | C9 | HC92 | 108.1° | 109.5° |
| C2 | C9 | HC91 | 108.7° | 109.5° |
| C2 | C9 | HC92 | 108.1° | 109.5° |
| C9 | C2 | C1 | 117.0° | 126.5° |
| C9 | C2 | C7 | 126.9° | 126.5° |
| HC91 | C9 | HC92 | 111.3° | 109.5° |
| C1 | C2 | C7 | 115.9° | 107.0° |
| C2 | C1 | N1 | 93.3° | 110.0° |
| C2 | C1 | HC1 | 133.3° | 125.0° |
| C2 | C7 | C8 | 107.8° | 106.1° |
| C2 | C7 | C3 | 132.9° | 134.0° |
| N1 | C1 | HC1 | 133.3° | 125.0° |
| C1 | N1 | C8 | 125.2° | 109.9° |
| C1 | N1 | HN1 | 117.4° | 125.0° |
| C8 | N1 | HN1 | 117.4° | 125.1° |
| N1 | C8 | C7 | 97.5° | 107.1° |
| N1 | C8 | C6 | 145.4° | 133.4° |
| C8 | C7 | C3 | 119.2° | 119.9° |
| C7 | C8 | C6 | 116.9° | 119.4° |
| C7 | C3 | C4 | 121.0° | 119.8° |
| C7 | C3 | HC3 | 119.5° | 120.1° |
| C8 | C6 | C5 | 124.0° | 119.7° |
| C8 | C6 | HC6 | 118.0° | 120.2° |
| C5 | C6 | HC6 | 118.0° | 120.1° |
| C6 | C5 | C4 | 114.9° | 120.7° |
| C6 | C5 | HC5 | 122.6° | 119.6° |
| C4 | C5 | HC5 | 122.6° | 119.6° |
| C5 | C4 | C3 | 124.0° | 120.5° |
| C5 | C4 | HC4 | 118.0° | 119.8° |
| C3 | C4 | HC4 | 118.0° | 119.7° |
| C4 | C3 | HC3 | 119.5° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C12 | O2 | C11 | 179.9° | 180.0° |
| O3 | C12 | C11 | N2 | 4.9° | 180.0° |
| O3 | C12 | C11 | H111 | 124.9° | 60.0° |
| O3 | C12 | C11 | H112 | 117.7° | 60.0° |
| HO3 | O3 | C12 | O2 | 0.0° | 0.0° |
| HO3 | O3 | C12 | C11 | 179.9° | 180.0° |
| O2 | C12 | C11 | N2 | 175.0° | 0.0° |
| O2 | C12 | C11 | H111 | 55.0° | 120.0° |
| O2 | C12 | C11 | H112 | 62.4° | 120.0° |
| C12 | C11 | N2 | H111 | 120.0° | 120.0° |
| C12 | C11 | N2 | H112 | 122.7° | 120.1° |
| C12 | C11 | H111 | H112 | 123.0° | 120.0° |
| C12 | C11 | N2 | C10 | 156.2° | 180.0° |
| C12 | C11 | N2 | HN2 | 23.9° | 0.1° |
| N2 | C11 | H111 | H112 | 123.0° | 120.0° |
| C11 | N2 | C10 | HN2 | 180.0° | 179.9° |
| C11 | N2 | C10 | O1 | 16.3° | 0.1° |
| C11 | N2 | C10 | C9 | 161.8° | 179.9° |
| H111 | C11 | N2 | C10 | 36.2° | 60.0° |
| H111 | C11 | N2 | HN2 | 143.9° | 120.1° |
| H112 | C11 | N2 | C10 | 81.2° | 59.9° |
| H112 | C11 | N2 | HN2 | 98.8° | 120.0° |
| N2 | C10 | O1 | C9 | 177.9° | 180.0° |
| N2 | C10 | C9 | C2 | 57.7° | 180.0° |
| N2 | C10 | C9 | HC91 | 62.4° | 60.0° |
| N2 | C10 | C9 | HC92 | 176.6° | 60.0° |
| HN2 | N2 | C10 | O1 | 163.7° | 180.0° |
| HN2 | N2 | C10 | C9 | 18.2° | 0.0° |
| O1 | C10 | C9 | C2 | 124.2° | 0.0° |
| O1 | C10 | C9 | HC91 | 115.8° | 120.0° |
| O1 | C10 | C9 | HC92 | 5.2° | 120.0° |
| C10 | C9 | C2 | HC91 | 120.0° | 120.0° |
| C10 | C9 | C2 | HC92 | 119.0° | 120.0° |
| C10 | C9 | HC91 | HC92 | 119.0° | 120.0° |
| C10 | C9 | C2 | C1 | 126.2° | 90.1° |
| C10 | C9 | C2 | C7 | 58.3° | 90.3° |
| C2 | C9 | HC91 | HC92 | 119.0° | 120.0° |
| C9 | C2 | C1 | C7 | 176.0° | 179.7° |
| C9 | C2 | C1 | N1 | 179.5° | 179.9° |
| C9 | C2 | C1 | HC1 | 0.5° | 0.1° |
| C9 | C2 | C7 | C8 | 179.2° | 179.9° |
| C9 | C2 | C7 | C3 | 1.3° | 0.7° |
| HC91 | C9 | C2 | C1 | 6.2° | 29.9° |
| HC91 | C9 | C2 | C7 | 178.3° | 149.7° |
| HC92 | C9 | C2 | C1 | 114.8° | 149.9° |
| HC92 | C9 | C2 | C7 | 60.7° | 29.7° |
| C2 | C1 | N1 | HC1 | 180.0° | 180.0° |
| C2 | C1 | N1 | C8 | 2.5° | 0.0° |
| C2 | C1 | N1 | HN1 | 177.5° | 180.0° |
| C1 | C2 | C7 | C8 | 3.7° | 0.4° |
| C1 | C2 | C7 | C3 | 176.8° | 179.6° |
| C7 | C2 | C1 | N1 | 3.5° | 0.2° |
| C7 | C2 | C1 | HC1 | 176.4° | 179.8° |
| C2 | C7 | C8 | N1 | 1.8° | 0.4° |
| C2 | C7 | C8 | C3 | 179.6° | 179.4° |
| C2 | C7 | C8 | C6 | 178.5° | 179.9° |
| C2 | C7 | C3 | C4 | 179.6° | 179.6° |
| C2 | C7 | C3 | HC3 | 0.4° | 0.6° |
| C1 | N1 | C8 | HN1 | 180.0° | 180.0° |
| C1 | N1 | C8 | C7 | 0.6° | 0.3° |
| C1 | N1 | C8 | C6 | 174.2° | 180.0° |
| HC1 | C1 | N1 | C8 | 177.5° | 180.0° |
| HC1 | C1 | N1 | HN1 | 2.5° | 0.0° |
| N1 | C8 | C7 | C6 | 176.7° | 179.7° |
| N1 | C8 | C7 | C3 | 178.6° | 179.7° |
| N1 | C8 | C6 | C5 | 176.3° | 179.9° |
| N1 | C8 | C6 | HC6 | 3.7° | 0.1° |
| HN1 | N1 | C8 | C7 | 179.4° | 179.8° |
| HN1 | N1 | C8 | C6 | 5.8° | 0.1° |
| C7 | C8 | C6 | C5 | 2.1° | 0.3° |
| C7 | C8 | C6 | HC6 | 177.9° | 179.8° |
| C8 | C7 | C3 | C4 | 1.0° | 0.5° |
| C8 | C7 | C3 | HC3 | 179.0° | 179.7° |
| C3 | C7 | C8 | C6 | 1.9° | 0.5° |
| C7 | C3 | C4 | C5 | 0.1° | 0.2° |
| C7 | C3 | C4 | HC3 | 180.0° | 179.8° |
| C7 | C3 | C4 | HC4 | 179.9° | 179.7° |
| C8 | C6 | C5 | HC6 | 180.0° | 180.0° |
| C8 | C6 | C5 | C4 | 1.1° | 0.0° |
| C8 | C6 | C5 | HC5 | 178.9° | 180.0° |
| C6 | C5 | C4 | HC5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | HC4 | 180.0° | 180.0° |
| HC6 | C6 | C5 | C4 | 178.9° | 179.9° |
| HC6 | C6 | C5 | HC5 | 1.1° | 0.0° |
| C5 | C4 | C3 | HC4 | 180.0° | 180.0° |
| C5 | C4 | C3 | HC3 | 179.9° | 180.0° |
| HC5 | C5 | C4 | C3 | 180.0° | 180.0° |
| HC5 | C5 | C4 | HC4 | 0.0° | 0.1° |
| HC4 | C4 | C3 | HC3 | 0.1° | 0.0° |
