AZB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C17 | sing | 1.53Å | 1.51Å | |
| N1 | N2 | doub | 1.29Å | 1.31Å | |
| N1 | C13 | sing | 1.37Å | 1.36Å | |
| O1 | C6 | sing | 1.36Å | 1.31Å | |
| N2 | C9 | sing | 1.37Å | 1.43Å | |
| C3 | C17 | sing | 1.53Å | 1.49Å | |
| C4 | C5 | doub | 1.38Å | 1.45Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.34Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.49Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.47Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.45Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.48Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.45Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C17 | C3 | 116.5° | 109.5° |
| C1 | C17 | C16 | 114.5° | 109.5° |
| C17 | C1 | H1 | 109.5° | 109.5° |
| C17 | C1 | H1A | 109.5° | 109.5° |
| C17 | C1 | H1B | 109.5° | 109.5° |
| C1 | C17 | H17 | 100.2° | 109.5° |
| N2 | N1 | C13 | 126.4° | 120.0° |
| N1 | N2 | C9 | 115.9° | 120.0° |
| N1 | C13 | C12 | 120.4° | 120.2° |
| N1 | C13 | C14 | 120.0° | 120.1° |
| O1 | C6 | C5 | 120.1° | 119.9° |
| O1 | C6 | C7 | 124.0° | 119.9° |
| C6 | O1 | HO1 | 109.5° | 114.0° |
| N2 | C9 | C4 | 128.4° | 120.1° |
| N2 | C9 | C8 | 117.3° | 120.1° |
| C3 | C17 | C16 | 109.1° | 109.5° |
| C17 | C3 | H3 | 109.5° | 109.5° |
| C17 | C3 | H3A | 109.5° | 109.5° |
| C17 | C3 | H3B | 109.5° | 109.5° |
| C3 | C17 | H17 | 106.7° | 109.5° |
| C5 | C4 | C9 | 124.6° | 119.8° |
| C4 | C5 | C6 | 121.4° | 120.1° |
| C5 | C4 | H4 | 117.7° | 120.1° |
| C4 | C5 | H5 | 119.3° | 119.9° |
| C4 | C9 | C8 | 114.2° | 119.8° |
| C9 | C4 | H4 | 117.7° | 120.1° |
| C5 | C6 | C7 | 115.9° | 120.2° |
| C6 | C5 | H5 | 119.3° | 120.0° |
| C6 | C7 | C8 | 122.3° | 120.1° |
| C6 | C7 | H7 | 118.9° | 119.9° |
| C7 | C8 | C9 | 121.6° | 119.9° |
| C8 | C7 | H7 | 118.8° | 119.9° |
| C7 | C8 | H8 | 119.2° | 120.1° |
| C9 | C8 | H8 | 119.2° | 120.0° |
| C12 | C11 | C16 | 120.4° | 120.2° |
| C11 | C12 | C13 | 120.4° | 119.9° |
| C12 | C11 | H11 | 119.8° | 119.9° |
| C11 | C12 | H12 | 119.8° | 120.1° |
| C11 | C16 | C15 | 121.3° | 120.3° |
| C11 | C16 | C17 | 117.2° | 119.9° |
| C16 | C11 | H11 | 119.8° | 119.9° |
| C12 | C13 | C14 | 119.7° | 119.7° |
| C13 | C12 | H12 | 119.8° | 120.1° |
| C13 | C14 | C15 | 119.1° | 119.8° |
| C13 | C14 | H14 | 120.4° | 120.1° |
| C14 | C15 | C16 | 119.0° | 120.2° |
| C15 | C14 | H14 | 120.4° | 120.1° |
| C14 | C15 | H15 | 120.5° | 119.9° |
| C15 | C16 | C17 | 121.5° | 119.8° |
| C16 | C15 | H15 | 120.5° | 120.0° |
| C16 | C17 | H17 | 109.0° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.4° | 109.4° |
| H3 | C3 | H3A | 109.5° | 109.5° |
| H3 | C3 | H3B | 109.4° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C17 | C3 | C16 | 131.6° | 120.0° |
| C1 | C17 | C3 | H17 | 110.8° | 120.0° |
| C1 | C17 | C16 | C11 | 108.7° | 120.0° |
| C1 | C17 | C16 | C15 | 71.6° | 60.0° |
| C1 | C17 | C16 | H17 | 111.3° | 120.0° |
| C17 | C1 | H1 | H1A | 120.0° | 120.0° |
| C17 | C1 | H1 | H1B | 120.0° | 120.0° |
| C17 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C17 | C3 | H3 | 180.0° | 60.0° |
| C1 | C17 | C3 | H3A | 60.0° | 180.0° |
| C1 | C17 | C3 | H3B | 60.0° | 60.0° |
| N1 | N2 | C9 | C4 | 37.2° | 180.0° |
| N1 | N2 | C9 | C8 | 143.0° | 0.0° |
| N2 | N1 | C13 | C12 | 0.1° | 180.0° |
| N2 | N1 | C13 | C14 | 179.8° | 0.0° |
| C13 | N1 | N2 | C9 | 175.7° | 180.0° |
| N1 | C13 | C12 | C11 | 179.8° | 180.0° |
| N1 | C13 | C12 | C14 | 179.8° | 180.0° |
| N1 | C13 | C14 | C15 | 179.8° | 180.0° |
| N1 | C13 | C12 | H12 | 0.2° | 0.0° |
| N1 | C13 | C14 | H14 | 0.3° | 0.0° |
| O1 | C6 | C5 | C4 | 179.7° | 180.0° |
| O1 | C6 | C5 | C7 | 179.8° | 179.9° |
| O1 | C6 | C7 | C8 | 179.6° | 180.0° |
| O1 | C6 | C5 | H5 | 0.3° | 0.0° |
| O1 | C6 | C7 | H7 | 0.4° | 0.0° |
| N2 | C9 | C4 | C5 | 179.9° | 180.0° |
| N2 | C9 | C4 | C8 | 179.8° | 180.0° |
| N2 | C9 | C8 | C7 | 179.8° | 180.0° |
| N2 | C9 | C4 | H4 | 0.1° | 0.3° |
| N2 | C9 | C8 | H8 | 0.2° | 0.0° |
| C3 | C17 | C16 | C11 | 118.7° | 120.0° |
| C3 | C17 | C16 | C15 | 61.0° | 60.0° |
| C3 | C17 | C16 | H17 | 116.1° | 120.0° |
| C3 | C17 | C1 | H1 | 180.0° | 60.0° |
| C3 | C17 | C1 | H1A | 60.0° | 179.9° |
| C3 | C17 | C1 | H1B | 60.0° | 60.0° |
| C17 | C3 | H3 | H3A | 120.0° | 120.0° |
| C17 | C3 | H3 | H3B | 120.0° | 120.0° |
| C17 | C3 | H3A | H3B | 120.0° | 120.0° |
| C5 | C4 | C9 | H4 | 180.0° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.1° |
| C5 | C4 | C9 | C8 | 0.3° | 0.0° |
| C9 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | C9 | C8 | C7 | 0.4° | 0.0° |
| C9 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C9 | C8 | H8 | 179.6° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.1° |
| C5 | C6 | O1 | HO1 | 180.0° | 90.0° |
| C6 | C5 | C4 | H4 | 179.6° | 179.7° |
| C5 | C6 | C7 | H7 | 179.4° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.0° |
| C7 | C6 | O1 | HO1 | 0.2° | 90.1° |
| C7 | C6 | C5 | H5 | 179.5° | 179.9° |
| C6 | C7 | C8 | H8 | 179.5° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C9 | C4 | H4 | 179.7° | 179.8° |
| C9 | C8 | C7 | H7 | 179.5° | 180.0° |
| C12 | C11 | C16 | H11 | 180.0° | 179.8° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.0° |
| C12 | C11 | C16 | C17 | 179.8° | 180.0° |
| C16 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C16 | C15 | C14 | 0.3° | 0.0° |
| C11 | C16 | C15 | C17 | 179.7° | 179.9° |
| C16 | C11 | C12 | H12 | 179.7° | 180.0° |
| C11 | C16 | C15 | H15 | 179.7° | 180.0° |
| C11 | C16 | C17 | H17 | 2.5° | 0.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | C12 | C11 | H11 | 179.7° | 179.7° |
| C12 | C13 | C14 | H14 | 179.6° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | H15 | 179.5° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 179.4° | 179.9° |
| C15 | C16 | C11 | H11 | 179.8° | 179.7° |
| C16 | C15 | C14 | H14 | 179.4° | 180.0° |
| C15 | C16 | C17 | H17 | 177.2° | 180.0° |
| C16 | C17 | C1 | H1 | 51.0° | 180.0° |
| C16 | C17 | C1 | H1A | 171.0° | 59.9° |
| C16 | C17 | C1 | H1B | 69.0° | 60.0° |
| C16 | C17 | C3 | H3 | 48.5° | 60.0° |
| C16 | C17 | C3 | H3A | 71.6° | 60.0° |
| C16 | C17 | C3 | H3B | 168.4° | 180.0° |
| C17 | C16 | C11 | H11 | 0.1° | 0.2° |
| C17 | C16 | C15 | H15 | 0.6° | 0.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C17 | H17 | 65.5° | 60.0° |
| H1A | C1 | C17 | H17 | 54.5° | 60.1° |
| H1B | C1 | C17 | H17 | 174.5° | NaN° |
| H3 | C3 | H3A | H3B | 120.0° | 120.0° |
| H3 | C3 | C17 | H17 | 69.2° | 180.0° |
| H3A | C3 | C17 | H17 | 170.8° | 60.0° |
| H3B | C3 | C17 | H17 | 50.8° | 60.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.2° |
| H7 | C7 | C8 | H8 | 0.5° | 0.0° |
| H11 | C11 | C12 | H12 | 0.3° | 0.3° |
| H14 | C14 | C15 | H15 | 0.6° | 0.1° |
