IZA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O0 | C11 | doub | 1.22Å | 1.25Å | |
| C11 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.42Å | 1.49Å | Aromatic |
| N2 | C12 | sing | 1.36Å | 1.34Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C12 | C13 | doub | 1.35Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C9 | sing | 1.42Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C9 | C1 | doub | 1.41Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | C0 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | N0 | sing | 1.38Å | 1.35Å | Aromatic |
| C10 | C8 | doub | 1.46Å | 1.50Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.41Å | 1.49Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C6 | F1 | sing | 1.35Å | 1.48Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.30Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C4 | C3 | sing | 1.40Å | 1.29Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C3 | C0 | doub | 1.47Å | 1.39Å | Aromatic |
| C0 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | C2 | doub | 1.30Å | 1.35Å | Aromatic |
| C2 | N0 | sing | 1.35Å | 1.35Å | Aromatic |
| C2 | C14 | sing | 1.51Å | 1.51Å | |
| N0 | HN0 | sing | 0.97Å | 1.02Å | |
| C14 | C17 | sing | 1.53Å | 1.53Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C17 | H173 | sing | 1.09Å | 1.12Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O0 | C11 | N2 | 119.5° | 120.2° |
| O0 | C11 | C10 | 121.3° | 120.1° |
| N2 | C11 | C10 | 119.1° | 119.7° |
| C11 | N2 | C12 | 121.9° | 121.4° |
| C11 | N2 | HN2 | 119.5° | 119.3° |
| C11 | C10 | C9 | 117.6° | 119.0° |
| C11 | C10 | C8 | 123.2° | 121.2° |
| C12 | N2 | HN2 | 118.5° | 119.3° |
| N2 | C12 | C13 | 121.3° | 121.6° |
| N2 | C12 | H12 | 117.4° | 119.2° |
| C13 | C12 | H12 | 121.3° | 119.2° |
| C12 | C13 | C9 | 120.3° | 119.7° |
| C12 | C13 | H13 | 119.8° | 120.1° |
| C9 | C13 | H13 | 119.9° | 120.1° |
| C13 | C9 | C1 | 120.8° | 120.8° |
| C13 | C9 | C10 | 119.8° | 118.5° |
| C1 | C9 | C10 | 119.4° | 120.7° |
| C9 | C1 | C0 | 123.4° | 121.0° |
| C9 | C1 | N0 | 127.2° | 133.0° |
| C9 | C10 | C8 | 119.3° | 119.8° |
| C0 | C1 | N0 | 109.5° | 106.0° |
| C1 | C0 | C3 | 122.4° | 120.0° |
| C1 | C0 | N1 | 109.3° | 107.2° |
| C1 | N0 | C2 | 102.9° | 107.3° |
| C1 | N0 | HN0 | 128.5° | 126.3° |
| C10 | C8 | C7 | 123.7° | 121.3° |
| C10 | C8 | C3 | 118.6° | 119.2° |
| C7 | C8 | C3 | 117.6° | 119.5° |
| C8 | C7 | C6 | 117.7° | 119.6° |
| C8 | C7 | H7 | 121.0° | 120.2° |
| C8 | C3 | C4 | 120.4° | 119.6° |
| C8 | C3 | C0 | 116.9° | 119.3° |
| C6 | C7 | H7 | 121.3° | 120.2° |
| C7 | C6 | F1 | 119.4° | 119.7° |
| C7 | C6 | C5 | 120.2° | 120.6° |
| F1 | C6 | C5 | 120.4° | 119.7° |
| C6 | C5 | C4 | 122.3° | 120.8° |
| C6 | C5 | H5 | 122.8° | 119.6° |
| C4 | C5 | H5 | 114.9° | 119.6° |
| C5 | C4 | C3 | 121.9° | 119.9° |
| C5 | C4 | H4 | 119.2° | 120.0° |
| C3 | C4 | H4 | 119.0° | 120.0° |
| C4 | C3 | C0 | 122.7° | 121.1° |
| C3 | C0 | N1 | 128.3° | 132.8° |
| C0 | N1 | C2 | 103.0° | 109.7° |
| N1 | C2 | N0 | 115.3° | 109.8° |
| N1 | C2 | C14 | 122.7° | 125.1° |
| N0 | C2 | C14 | 122.0° | 125.1° |
| C2 | N0 | HN0 | 128.6° | 126.4° |
| C2 | C14 | C17 | 110.3° | 109.4° |
| C2 | C14 | C16 | 110.9° | 109.5° |
| C2 | C14 | C15 | 107.4° | 109.5° |
| C17 | C14 | C16 | 108.9° | 109.5° |
| C17 | C14 | C15 | 109.3° | 109.5° |
| C14 | C17 | H171 | 111.9° | 109.5° |
| C14 | C17 | H172 | 110.3° | 109.5° |
| C14 | C17 | H173 | 111.9° | 109.4° |
| C16 | C14 | C15 | 110.0° | 109.5° |
| C14 | C16 | H161 | 111.7° | 109.5° |
| C14 | C16 | H162 | 110.9° | 109.5° |
| C14 | C16 | H163 | 111.7° | 109.5° |
| C14 | C15 | H151 | 113.0° | 109.4° |
| C14 | C15 | H152 | 107.4° | 109.4° |
| C14 | C15 | H153 | 113.0° | 109.5° |
| H171 | C17 | H172 | 111.9° | 109.5° |
| H171 | C17 | H173 | 98.5° | 109.5° |
| H172 | C17 | H173 | 111.9° | 109.5° |
| H161 | C16 | H162 | 111.7° | 109.5° |
| H161 | C16 | H163 | 98.7° | 109.5° |
| H162 | C16 | H163 | 111.7° | 109.4° |
| H151 | C15 | H152 | 113.0° | 109.5° |
| H151 | C15 | H153 | 97.5° | 109.6° |
| H152 | C15 | H153 | 113.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O0 | C11 | N2 | C10 | 179.8° | 179.9° |
| O0 | C11 | N2 | C12 | 179.7° | 179.9° |
| O0 | C11 | N2 | HN2 | 0.3° | 0.1° |
| O0 | C11 | C10 | C9 | 179.9° | 180.0° |
| O0 | C11 | C10 | C8 | 0.2° | 0.1° |
| C11 | N2 | C12 | HN2 | 180.0° | 180.0° |
| C11 | N2 | C12 | C13 | 0.4° | 0.0° |
| C11 | N2 | C12 | H12 | 179.6° | 180.0° |
| N2 | C11 | C10 | C9 | 0.3° | 0.1° |
| N2 | C11 | C10 | C8 | 179.7° | 180.0° |
| C10 | C11 | N2 | C12 | 0.4° | 0.0° |
| C10 | C11 | N2 | HN2 | 179.6° | 180.0° |
| C11 | C10 | C9 | C13 | 0.2° | 0.1° |
| C11 | C10 | C9 | C1 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 180.0° | 179.9° |
| C11 | C10 | C8 | C7 | 0.0° | 0.1° |
| C11 | C10 | C8 | C3 | 179.9° | 180.0° |
| N2 | C12 | C13 | H12 | 180.0° | 180.0° |
| N2 | C12 | C13 | C9 | 0.2° | 0.0° |
| N2 | C12 | C13 | H13 | 179.8° | 179.9° |
| HN2 | N2 | C12 | C13 | 179.6° | 180.0° |
| HN2 | N2 | C12 | H12 | 0.4° | 0.0° |
| C12 | C13 | C9 | H13 | 180.0° | 179.9° |
| C12 | C13 | C9 | C1 | 180.0° | 180.0° |
| C12 | C13 | C9 | C10 | 0.1° | 0.0° |
| H12 | C12 | C13 | C9 | 179.8° | 180.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.1° |
| C13 | C9 | C1 | C10 | 179.9° | 180.0° |
| C13 | C9 | C1 | C0 | 179.6° | 180.0° |
| C13 | C9 | C1 | N0 | 0.1° | 0.0° |
| C13 | C9 | C10 | C8 | 179.8° | 180.0° |
| H13 | C13 | C9 | C1 | 0.0° | 0.1° |
| H13 | C13 | C9 | C10 | 179.9° | 180.0° |
| C9 | C1 | C0 | N0 | 179.6° | 180.0° |
| C1 | C9 | C10 | C8 | 0.0° | 0.1° |
| C9 | C1 | C0 | C3 | 0.5° | 0.0° |
| C9 | C1 | C0 | N1 | 179.9° | 179.8° |
| C9 | C1 | N0 | C2 | 179.7° | 180.0° |
| C9 | C1 | N0 | HN0 | 0.3° | 0.0° |
| C10 | C9 | C1 | C0 | 0.2° | 0.0° |
| C10 | C9 | C1 | N0 | 179.7° | 180.0° |
| C9 | C10 | C8 | C7 | 179.9° | 180.0° |
| C9 | C10 | C8 | C3 | 0.1° | 0.1° |
| C1 | C0 | C3 | C8 | 0.5° | 0.0° |
| C1 | C0 | C3 | C4 | 179.7° | 180.0° |
| C1 | C0 | C3 | N1 | 179.3° | 179.8° |
| C1 | C0 | N1 | C2 | 0.0° | 0.3° |
| C0 | C1 | N0 | C2 | 0.7° | 0.0° |
| C0 | C1 | N0 | HN0 | 179.3° | 180.0° |
| N0 | C1 | C0 | C3 | 179.9° | 180.0° |
| N0 | C1 | C0 | N1 | 0.5° | 0.2° |
| C1 | N0 | C2 | N1 | 0.8° | 0.3° |
| C1 | N0 | C2 | HN0 | 180.0° | 180.0° |
| C1 | N0 | C2 | C14 | 179.3° | 179.9° |
| C10 | C8 | C7 | C3 | 180.0° | 180.0° |
| C10 | C8 | C7 | C6 | 179.8° | 180.0° |
| C10 | C8 | C7 | H7 | 0.2° | 0.1° |
| C10 | C8 | C3 | C4 | 179.9° | 180.0° |
| C10 | C8 | C3 | C0 | 0.3° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | F1 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C8 | C3 | C4 | 0.0° | 0.0° |
| C7 | C8 | C3 | C0 | 179.7° | 180.0° |
| C3 | C8 | C7 | C6 | 0.2° | 0.0° |
| C3 | C8 | C7 | H7 | 179.8° | 179.9° |
| C8 | C3 | C4 | C5 | 0.1° | 0.0° |
| C8 | C3 | C4 | C0 | 179.8° | 180.0° |
| C8 | C3 | C4 | H4 | 179.9° | 179.9° |
| C8 | C3 | C0 | N1 | 179.8° | 179.8° |
| C7 | C6 | F1 | C5 | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| H7 | C7 | C6 | F1 | 0.0° | 0.1° |
| H7 | C7 | C6 | C5 | 179.9° | 179.9° |
| F1 | C6 | C5 | C4 | 179.9° | 180.0° |
| F1 | C6 | C5 | H5 | 0.2° | 0.1° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H4 | 179.9° | 179.9° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C0 | 179.9° | 180.0° |
| H5 | C5 | C4 | C3 | 179.8° | 179.9° |
| H5 | C5 | C4 | H4 | 0.1° | 0.0° |
| C4 | C3 | C0 | N1 | 0.4° | 0.2° |
| H4 | C4 | C3 | C0 | 0.1° | 0.1° |
| C3 | C0 | N1 | C2 | 179.4° | 179.9° |
| C0 | N1 | C2 | N0 | 0.5° | 0.4° |
| C0 | N1 | C2 | C14 | 179.0° | 179.9° |
| N1 | C2 | N0 | C14 | 178.6° | 179.7° |
| N1 | C2 | N0 | HN0 | 179.2° | 179.8° |
| N1 | C2 | C14 | C17 | 23.0° | 105.3° |
| N1 | C2 | C14 | C16 | 143.8° | 134.7° |
| N1 | C2 | C14 | C15 | 96.0° | 14.6° |
| N0 | C2 | C14 | C17 | 158.5° | 75.1° |
| N0 | C2 | C14 | C16 | 37.7° | 44.9° |
| N0 | C2 | C14 | C15 | 82.5° | 165.0° |
| C14 | C2 | N0 | HN0 | 0.7° | 0.1° |
| C2 | C14 | C17 | C16 | 121.9° | 120.0° |
| C2 | C14 | C17 | C15 | 117.8° | 120.0° |
| C2 | C14 | C16 | C15 | 118.6° | 120.1° |
| C2 | C14 | C17 | H171 | 54.7° | 60.0° |
| C2 | C14 | C17 | H172 | 180.0° | 60.0° |
| C2 | C14 | C17 | H173 | 54.7° | 180.0° |
| C2 | C14 | C16 | H161 | 54.7° | 180.0° |
| C2 | C14 | C16 | H162 | 180.0° | 60.0° |
| C2 | C14 | C16 | H163 | 54.7° | 60.0° |
| C2 | C14 | C15 | H151 | 54.7° | 59.9° |
| C2 | C14 | C15 | H152 | 180.0° | 60.1° |
| C2 | C14 | C15 | H153 | 54.8° | 180.0° |
| C17 | C14 | C16 | C15 | 119.8° | 120.0° |
| C14 | C17 | H171 | H172 | 124.4° | 120.0° |
| C14 | C17 | H171 | H173 | 117.8° | 119.9° |
| C14 | C17 | H172 | H173 | 125.2° | 119.9° |
| C17 | C14 | C16 | H161 | 66.8° | 60.0° |
| C17 | C14 | C16 | H162 | 58.4° | 180.0° |
| C17 | C14 | C16 | H163 | 176.3° | 60.0° |
| C17 | C14 | C15 | H151 | 174.4° | 60.0° |
| C17 | C14 | C15 | H152 | 60.3° | 180.0° |
| C17 | C14 | C15 | H153 | 64.9° | 60.1° |
| C16 | C14 | C17 | H171 | 176.6° | 60.0° |
| C16 | C14 | C17 | H172 | 58.1° | 180.0° |
| C16 | C14 | C17 | H173 | 67.2° | 60.0° |
| C14 | C16 | H161 | H162 | 124.8° | 120.0° |
| C14 | C16 | H161 | H163 | 117.6° | 120.0° |
| C14 | C16 | H162 | H163 | 125.3° | 120.0° |
| C16 | C14 | C15 | H151 | 66.0° | 180.0° |
| C16 | C14 | C15 | H152 | 59.2° | 60.0° |
| C16 | C14 | C15 | H153 | 175.5° | 59.9° |
| C15 | C14 | C17 | H171 | 63.1° | 180.0° |
| C15 | C14 | C17 | H172 | 62.2° | 60.0° |
| C15 | C14 | C17 | H173 | 172.6° | 60.0° |
| C15 | C14 | C16 | H161 | 173.3° | 60.0° |
| C15 | C14 | C16 | H162 | 61.4° | 60.0° |
| C15 | C14 | C16 | H163 | 63.9° | 180.0° |
| C14 | C15 | H151 | H152 | 122.2° | 119.9° |
| C14 | C15 | H151 | H153 | 118.9° | 120.1° |
| C14 | C15 | H152 | H153 | 125.3° | 120.0° |
| H171 | C17 | H172 | H173 | 109.5° | 120.0° |
| H161 | C16 | H162 | H163 | 109.5° | 120.0° |
| H151 | C15 | H152 | H153 | 109.5° | 120.1° |
