IAV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C10 | doub | 1.21Å | 1.33Å | |
| C10 | N2 | sing | 1.35Å | 1.37Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| N2 | C11 | sing | 1.46Å | 1.47Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | C13 | sing | 1.53Å | 1.50Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | O2 | doub | 1.34Å | 1.36Å | |
| C12 | O3 | sing | 1.21Å | 1.39Å | |
| O3 | HO3 | sing | 2.90Å | 0.95Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | C15 | sing | 1.53Å | 1.51Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C9 | C2 | sing | 1.51Å | 1.51Å | |
| C9 | HC91 | sing | 1.09Å | 1.10Å | |
| C9 | HC92 | sing | 1.09Å | 1.10Å | |
| C2 | C1 | doub | 1.34Å | 1.36Å | Aromatic |
| C2 | C7 | sing | 1.47Å | 1.34Å | Aromatic |
| C1 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | HC1 | sing | 1.08Å | 1.08Å | |
| N1 | C8 | sing | 1.38Å | 1.33Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C8 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.08Å | |
| C7 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.41Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.08Å | |
| C5 | HC5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C10 | N2 | 118.7° | 120.0° |
| O1 | C10 | C9 | 116.5° | 120.0° |
| N2 | C10 | C9 | 124.7° | 120.0° |
| C10 | N2 | C11 | 105.7° | 120.0° |
| C10 | N2 | HN2 | 127.2° | 120.1° |
| C10 | C9 | C2 | 118.2° | 109.5° |
| C10 | C9 | HC91 | 104.7° | 109.5° |
| C10 | C9 | HC92 | 106.7° | 109.5° |
| C11 | N2 | HN2 | 127.2° | 120.0° |
| N2 | C11 | C12 | 99.9° | 109.5° |
| N2 | C11 | C13 | 115.5° | 109.4° |
| N2 | C11 | H11 | 110.4° | 109.5° |
| C12 | C11 | C13 | 104.2° | 109.5° |
| C12 | C11 | H11 | 120.7° | 109.5° |
| C11 | C12 | O2 | 119.3° | 120.0° |
| C11 | C12 | O3 | 119.8° | 120.0° |
| C13 | C11 | H11 | 106.5° | 109.4° |
| C11 | C13 | C14 | 111.0° | 109.5° |
| C11 | C13 | C15 | 113.3° | 109.5° |
| C11 | C13 | H13 | 104.5° | 109.5° |
| O2 | C12 | O3 | 120.7° | 120.0° |
| C12 | O3 | HO3 | 109.5° | 92.0° |
| C14 | C13 | C15 | 105.2° | 109.5° |
| C14 | C13 | H13 | 112.7° | 109.5° |
| C13 | C14 | H141 | 109.4° | 109.5° |
| C13 | C14 | H142 | 109.4° | 109.5° |
| C13 | C14 | H143 | 109.5° | 109.5° |
| C15 | C13 | H13 | 110.4° | 109.5° |
| C13 | C15 | H151 | 109.5° | 109.5° |
| C13 | C15 | H152 | 109.5° | 109.4° |
| C13 | C15 | H153 | 109.5° | 109.4° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.4° |
| H142 | C14 | H143 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.4° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| C2 | C9 | HC91 | 104.6° | 109.5° |
| C2 | C9 | HC92 | 106.7° | 109.5° |
| C9 | C2 | C1 | 121.9° | 126.5° |
| C9 | C2 | C7 | 126.2° | 126.5° |
| HC91 | C9 | HC92 | 116.6° | 109.4° |
| C1 | C2 | C7 | 111.6° | 107.0° |
| C2 | C1 | N1 | 104.8° | 110.0° |
| C2 | C1 | HC1 | 127.6° | 125.0° |
| C2 | C7 | C8 | 105.0° | 106.0° |
| C2 | C7 | C3 | 132.2° | 134.0° |
| N1 | C1 | HC1 | 127.6° | 125.0° |
| C1 | N1 | C8 | 110.0° | 109.9° |
| C1 | N1 | HN1 | 125.0° | 125.0° |
| C8 | N1 | HN1 | 125.0° | 125.1° |
| N1 | C8 | C6 | 129.6° | 133.5° |
| N1 | C8 | C7 | 108.3° | 107.2° |
| C6 | C8 | C7 | 122.0° | 119.3° |
| C8 | C6 | C5 | 117.5° | 119.8° |
| C8 | C6 | HC6 | 121.2° | 120.1° |
| C8 | C7 | C3 | 122.6° | 119.9° |
| C5 | C6 | HC6 | 121.2° | 120.1° |
| C6 | C5 | C4 | 118.7° | 120.7° |
| C6 | C5 | HC5 | 120.6° | 119.7° |
| C7 | C3 | C4 | 115.8° | 119.8° |
| C7 | C3 | HC3 | 122.1° | 120.1° |
| C4 | C3 | HC3 | 122.1° | 120.1° |
| C3 | C4 | C5 | 123.2° | 120.5° |
| C3 | C4 | HC4 | 118.4° | 119.7° |
| C5 | C4 | HC4 | 118.4° | 119.8° |
| C4 | C5 | HC5 | 120.7° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C10 | N2 | C9 | 176.4° | 179.9° |
| O1 | C10 | N2 | C11 | 12.8° | 0.0° |
| O1 | C10 | N2 | HN2 | 167.2° | 180.0° |
| O1 | C10 | C9 | C2 | 110.3° | 0.0° |
| O1 | C10 | C9 | HC91 | 133.8° | 120.0° |
| O1 | C10 | C9 | HC92 | 9.7° | 120.0° |
| C10 | N2 | C11 | HN2 | 180.0° | 179.9° |
| C10 | N2 | C11 | C12 | 131.5° | 85.0° |
| C10 | N2 | C11 | C13 | 117.4° | 155.0° |
| C10 | N2 | C11 | H11 | 3.4° | 35.1° |
| N2 | C10 | C9 | C2 | 66.1° | 180.0° |
| N2 | C10 | C9 | HC91 | 49.7° | 60.0° |
| N2 | C10 | C9 | HC92 | 173.9° | 59.9° |
| C9 | C10 | N2 | C11 | 163.6° | 180.0° |
| C9 | C10 | N2 | HN2 | 16.4° | 0.1° |
| C10 | C9 | C2 | HC91 | 115.9° | 120.0° |
| C10 | C9 | C2 | HC92 | 120.0° | 120.0° |
| C10 | C9 | HC91 | HC92 | 117.5° | 120.0° |
| C10 | C9 | C2 | C1 | 111.6° | 95.0° |
| C10 | C9 | C2 | C7 | 62.4° | 84.7° |
| N2 | C11 | C12 | C13 | 119.7° | 120.0° |
| N2 | C11 | C12 | H11 | 121.0° | 120.1° |
| N2 | C11 | C13 | H11 | 122.9° | 120.0° |
| N2 | C11 | C12 | O2 | 161.2° | 180.0° |
| N2 | C11 | C12 | O3 | 23.9° | 0.1° |
| N2 | C11 | C13 | C14 | 50.8° | 65.0° |
| N2 | C11 | C13 | C15 | 67.3° | 175.0° |
| N2 | C11 | C13 | H13 | 172.5° | 55.0° |
| HN2 | N2 | C11 | C12 | 48.5° | 94.9° |
| HN2 | N2 | C11 | C13 | 62.5° | 25.0° |
| HN2 | N2 | C11 | H11 | 176.6° | 145.0° |
| C12 | C11 | C13 | H11 | 128.6° | 120.0° |
| C11 | C12 | O2 | O3 | 174.8° | 179.9° |
| C11 | C12 | O3 | HO3 | 174.8° | 35.7° |
| C12 | C11 | C13 | C14 | 57.7° | 55.0° |
| C12 | C11 | C13 | C15 | 175.8° | 65.0° |
| C12 | C11 | C13 | H13 | 64.0° | 175.0° |
| C13 | C11 | C12 | O2 | 41.6° | 60.1° |
| C13 | C11 | C12 | O3 | 143.5° | 120.0° |
| C11 | C13 | C14 | C15 | 122.9° | 120.0° |
| C11 | C13 | C14 | H13 | 116.8° | 120.0° |
| C11 | C13 | C15 | H13 | 116.8° | 120.0° |
| C11 | C13 | C14 | H141 | 97.6° | 60.0° |
| C11 | C13 | C14 | H142 | 142.4° | 180.0° |
| C11 | C13 | C14 | H143 | 22.4° | 60.0° |
| C11 | C13 | C15 | H151 | 122.7° | 60.0° |
| C11 | C13 | C15 | H152 | 117.3° | 60.0° |
| C11 | C13 | C15 | H153 | 2.7° | 180.0° |
| H11 | C11 | C12 | O2 | 77.8° | 59.9° |
| H11 | C11 | C12 | O3 | 97.1° | 120.0° |
| H11 | C11 | C13 | C14 | 173.7° | 175.0° |
| H11 | C11 | C13 | C15 | 55.6° | 55.0° |
| H11 | C11 | C13 | H13 | 64.6° | 65.0° |
| O2 | C12 | O3 | HO3 | 0.0° | 144.3° |
| C14 | C13 | C15 | H13 | 121.8° | 120.0° |
| C13 | C14 | H141 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H143 | 120.0° | 120.0° |
| C13 | C14 | H142 | H143 | 120.0° | 120.1° |
| C14 | C13 | C15 | H151 | 115.9° | 60.0° |
| C14 | C13 | C15 | H152 | 4.1° | 180.0° |
| C14 | C13 | C15 | H153 | 124.1° | 60.0° |
| C15 | C13 | C14 | H141 | 25.3° | 60.0° |
| C15 | C13 | C14 | H142 | 94.7° | 60.0° |
| C15 | C13 | C14 | H143 | 145.3° | 180.0° |
| C13 | C15 | H151 | H152 | 120.0° | 120.0° |
| C13 | C15 | H151 | H153 | 120.0° | 120.0° |
| C13 | C15 | H152 | H153 | 120.0° | 119.9° |
| H13 | C13 | C14 | H141 | 145.6° | 180.0° |
| H13 | C13 | C14 | H142 | 25.6° | 60.0° |
| H13 | C13 | C14 | H143 | 94.4° | 60.0° |
| H13 | C13 | C15 | H151 | 5.9° | 180.0° |
| H13 | C13 | C15 | H152 | 125.9° | 60.0° |
| H13 | C13 | C15 | H153 | 114.1° | 60.0° |
| H141 | C14 | H142 | H143 | 120.0° | 119.9° |
| H151 | C15 | H152 | H153 | 120.0° | 120.1° |
| C2 | C9 | HC91 | HC92 | 117.5° | 120.0° |
| C9 | C2 | C1 | C7 | 174.8° | 179.7° |
| C9 | C2 | C1 | N1 | 178.8° | 180.0° |
| C9 | C2 | C1 | HC1 | 1.2° | 0.1° |
| C9 | C2 | C7 | C8 | 179.2° | 179.9° |
| C9 | C2 | C7 | C3 | 5.2° | 0.7° |
| HC91 | C9 | C2 | C1 | 4.3° | 145.0° |
| HC91 | C9 | C2 | C7 | 178.3° | 35.3° |
| HC92 | C9 | C2 | C1 | 128.4° | 25.0° |
| HC92 | C9 | C2 | C7 | 57.6° | 155.3° |
| C2 | C1 | N1 | HC1 | 180.0° | 180.0° |
| C2 | C1 | N1 | C8 | 4.0° | 0.0° |
| C2 | C1 | N1 | HN1 | 176.0° | 180.0° |
| C1 | C2 | C7 | C8 | 6.3° | 0.4° |
| C1 | C2 | C7 | C3 | 179.6° | 179.5° |
| C7 | C2 | C1 | N1 | 6.5° | 0.2° |
| C7 | C2 | C1 | HC1 | 173.6° | 179.8° |
| C2 | C7 | C8 | N1 | 3.6° | 0.4° |
| C2 | C7 | C8 | C6 | 179.3° | 179.9° |
| C2 | C7 | C8 | C3 | 174.8° | 179.3° |
| C2 | C7 | C3 | C4 | 175.6° | 179.6° |
| C2 | C7 | C3 | HC3 | 4.4° | 0.6° |
| C1 | N1 | C8 | HN1 | 180.0° | 179.9° |
| C1 | N1 | C8 | C6 | 176.5° | 179.9° |
| C1 | N1 | C8 | C7 | 0.3° | 0.3° |
| HC1 | C1 | N1 | C8 | 176.0° | 179.9° |
| HC1 | C1 | N1 | HN1 | 4.0° | 0.0° |
| N1 | C8 | C6 | C7 | 176.5° | 179.6° |
| N1 | C8 | C6 | C5 | 179.0° | 179.9° |
| N1 | C8 | C6 | HC6 | 1.0° | 0.2° |
| N1 | C8 | C7 | C3 | 178.4° | 179.7° |
| HN1 | N1 | C8 | C6 | 3.5° | 0.2° |
| HN1 | N1 | C8 | C7 | 179.7° | 179.8° |
| C8 | C6 | C5 | HC6 | 180.0° | 179.9° |
| C6 | C8 | C7 | C3 | 4.5° | 0.6° |
| C8 | C6 | C5 | C4 | 1.1° | 0.1° |
| C8 | C6 | C5 | HC5 | 178.9° | 179.9° |
| C7 | C8 | C6 | C5 | 2.5° | 0.3° |
| C7 | C8 | C6 | HC6 | 177.5° | 179.8° |
| C8 | C7 | C3 | C4 | 2.4° | 0.6° |
| C8 | C7 | C3 | HC3 | 177.6° | 179.7° |
| C6 | C5 | C4 | C3 | 3.2° | 0.0° |
| C6 | C5 | C4 | HC5 | 180.0° | 180.0° |
| C6 | C5 | C4 | HC4 | 176.8° | 180.0° |
| HC6 | C6 | C5 | C4 | 178.9° | 180.0° |
| HC6 | C6 | C5 | HC5 | 1.1° | 0.0° |
| C7 | C3 | C4 | HC3 | 180.0° | 179.7° |
| C7 | C3 | C4 | C5 | 1.4° | 0.3° |
| C7 | C3 | C4 | HC4 | 178.6° | 179.7° |
| C3 | C4 | C5 | HC4 | 180.0° | 180.0° |
| C3 | C4 | C5 | HC5 | 176.8° | 179.9° |
| HC3 | C3 | C4 | C5 | 178.6° | 180.0° |
| HC3 | C3 | C4 | HC4 | 1.4° | 0.0° |
| HC4 | C4 | C5 | HC5 | 3.1° | 0.0° |
