A2Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.37Å | 1.40Å | Aromatic |
| N1 | C3 | sing | 1.38Å | 1.41Å | |
| N1 | C8 | sing | 1.34Å | 1.42Å | |
| N1 | C16 | sing | 1.46Å | 1.48Å | |
| O1 | C5 | sing | 1.36Å | 1.38Å | |
| O1 | C12 | sing | 1.44Å | 1.45Å | |
| C2 | C3 | sing | 1.41Å | 1.48Å | Aromatic |
| C2 | C10 | sing | 1.46Å | 1.47Å | |
| O2 | C4 | sing | 1.37Å | 1.36Å | |
| O2 | C12 | sing | 1.44Å | 1.45Å | |
| C3 | C4 | doub | 1.39Å | 1.44Å | Aromatic |
| O3 | C8 | doub | 1.22Å | 1.25Å | |
| C4 | C5 | sing | 1.39Å | 1.45Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.39Å | |
| C9 | C10 | doub | 1.36Å | 1.40Å | |
| C10 | C15 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.6° | 119.9° |
| C1 | C2 | C3 | 122.8° | 119.9° |
| C1 | C2 | C10 | 121.9° | 121.1° |
| C2 | C1 | H1 | 119.2° | 120.1° |
| C1 | C6 | C5 | 117.7° | 120.7° |
| C6 | C1 | H1 | 119.2° | 120.1° |
| C1 | C6 | H6 | 121.2° | 119.6° |
| C3 | N1 | C8 | 118.5° | 120.9° |
| C3 | N1 | C16 | 121.4° | 119.6° |
| N1 | C3 | C2 | 122.5° | 119.6° |
| N1 | C3 | C4 | 123.5° | 120.9° |
| C8 | N1 | C16 | 120.1° | 119.5° |
| N1 | C8 | O3 | 120.5° | 119.2° |
| N1 | C8 | C9 | 121.2° | 121.7° |
| N1 | C16 | H16 | 109.5° | 109.5° |
| N1 | C16 | H16A | 109.5° | 109.5° |
| N1 | C16 | H16B | 109.4° | 109.5° |
| C5 | O1 | C12 | 109.3° | 105.6° |
| O1 | C5 | C4 | 106.3° | 108.6° |
| O1 | C5 | C6 | 130.3° | 131.1° |
| O1 | C12 | O2 | 106.1° | 103.6° |
| O1 | C12 | H12 | 110.6° | 110.7° |
| O1 | C12 | H12A | 110.6° | 110.5° |
| C3 | C2 | C10 | 115.3° | 119.0° |
| C2 | C3 | C4 | 114.1° | 119.5° |
| C2 | C10 | C9 | 120.5° | 118.6° |
| C2 | C10 | C15 | 118.5° | 120.7° |
| C4 | O2 | C12 | 107.2° | 105.4° |
| O2 | C4 | C3 | 128.8° | 131.5° |
| O2 | C4 | C5 | 110.7° | 108.7° |
| O2 | C12 | H12 | 110.6° | 110.6° |
| O2 | C12 | H12A | 110.6° | 110.5° |
| C3 | C4 | C5 | 120.5° | 119.8° |
| O3 | C8 | C9 | 118.3° | 119.2° |
| C4 | C5 | C6 | 123.4° | 120.3° |
| C5 | C6 | H6 | 121.2° | 119.7° |
| C8 | C9 | C10 | 122.0° | 120.3° |
| C8 | C9 | H9 | 119.0° | 119.9° |
| C9 | C10 | C15 | 121.0° | 120.7° |
| C10 | C9 | H9 | 119.0° | 119.9° |
| C10 | C15 | H15 | 109.5° | 109.4° |
| C10 | C15 | H15A | 109.5° | 109.4° |
| C10 | C15 | H15B | 109.5° | 109.5° |
| H12 | C12 | H12A | 108.3° | 110.7° |
| H15 | C15 | H15A | 109.4° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.4° | 109.5° |
| H16 | C16 | H16B | 109.4° | 109.4° |
| H16A | C16 | H16B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | N1 | 179.2° | 179.9° |
| C1 | C2 | C3 | C10 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.2° |
| C2 | C1 | C6 | C5 | 1.0° | 0.0° |
| C1 | C2 | C10 | C9 | 178.8° | 180.0° |
| C1 | C2 | C10 | C15 | 0.1° | 0.1° |
| C2 | C1 | C6 | H6 | 179.0° | 180.0° |
| C1 | C6 | C5 | O1 | 179.1° | 179.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | C10 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 1.9° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C3 | N1 | C8 | C16 | 178.4° | 179.9° |
| N1 | C3 | C2 | C4 | 179.5° | 179.9° |
| N1 | C3 | C2 | C10 | 0.8° | 0.1° |
| N1 | C3 | C4 | O2 | 0.3° | 0.0° |
| C3 | N1 | C8 | O3 | 179.6° | 180.0° |
| N1 | C3 | C4 | C5 | 180.0° | 180.0° |
| C3 | N1 | C8 | C9 | 1.5° | 0.0° |
| C3 | N1 | C16 | H16 | 180.0° | 90.0° |
| C3 | N1 | C16 | H16A | 60.0° | 149.9° |
| C3 | N1 | C16 | H16B | 60.0° | 29.9° |
| C8 | N1 | C3 | C2 | 0.5° | 0.0° |
| C8 | N1 | C3 | C4 | 179.0° | 179.9° |
| N1 | C8 | O3 | C9 | 179.0° | 180.0° |
| N1 | C8 | C9 | C10 | 1.1° | 0.1° |
| N1 | C8 | C9 | H9 | 178.9° | 180.0° |
| C8 | N1 | C16 | H16 | 1.7° | 90.1° |
| C8 | N1 | C16 | H16A | 121.7° | 30.0° |
| C8 | N1 | C16 | H16B | 118.3° | 150.0° |
| C16 | N1 | C3 | C2 | 178.9° | 179.9° |
| C16 | N1 | C3 | C4 | 0.6° | 0.2° |
| C16 | N1 | C8 | O3 | 1.2° | 0.1° |
| C16 | N1 | C8 | C9 | 179.9° | 179.9° |
| N1 | C16 | H16 | H16A | 120.0° | 120.1° |
| N1 | C16 | H16 | H16B | 120.0° | 120.0° |
| N1 | C16 | H16A | H16B | 120.0° | 120.0° |
| O1 | C5 | C4 | O2 | 0.3° | 0.0° |
| C5 | O1 | C12 | O2 | 6.6° | 27.1° |
| O1 | C5 | C4 | C3 | 179.4° | 180.0° |
| O1 | C5 | C4 | C6 | 177.8° | 180.0° |
| O1 | C5 | C6 | H6 | 0.9° | 0.1° |
| C5 | O1 | C12 | H12 | 126.6° | 145.7° |
| C5 | O1 | C12 | H12A | 113.4° | 91.4° |
| O1 | C12 | O2 | C4 | 6.6° | 27.0° |
| O1 | C12 | O2 | H12 | 120.0° | 118.6° |
| O1 | C12 | O2 | H12A | 120.0° | 118.4° |
| C12 | O1 | C5 | C4 | 4.0° | 17.2° |
| C12 | O1 | C5 | C6 | 173.6° | 162.7° |
| O1 | C12 | H12 | H12A | 121.4° | 122.9° |
| C2 | C3 | C4 | O2 | 179.2° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C3 | C2 | C10 | C9 | 1.1° | 0.0° |
| C3 | C2 | C10 | C15 | 179.8° | 179.9° |
| C3 | C2 | C1 | H1 | 179.9° | 179.6° |
| C10 | C2 | C3 | C4 | 179.7° | 179.8° |
| C2 | C10 | C9 | C8 | 0.2° | 0.0° |
| C2 | C10 | C9 | C15 | 178.6° | 179.9° |
| C10 | C2 | C1 | H1 | 0.0° | 0.4° |
| C2 | C10 | C9 | H9 | 179.8° | 180.0° |
| C2 | C10 | C15 | H15 | 180.0° | 90.0° |
| C2 | C10 | C15 | H15A | 60.0° | 150.0° |
| C2 | C10 | C15 | H15B | 60.0° | 30.0° |
| O2 | C4 | C3 | C5 | 179.7° | 179.9° |
| O2 | C4 | C5 | C6 | 178.1° | 180.0° |
| C4 | O2 | C12 | H12 | 126.7° | 145.7° |
| C4 | O2 | C12 | H12A | 113.4° | 91.4° |
| C12 | O2 | C4 | C3 | 175.3° | 162.8° |
| C12 | O2 | C4 | C5 | 4.4° | 17.3° |
| O2 | C12 | H12 | H12A | 121.4° | 122.9° |
| C3 | C4 | C5 | C6 | 1.6° | 0.1° |
| O3 | C8 | C9 | C10 | 179.9° | 179.9° |
| O3 | C8 | C9 | H9 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 178.1° | 180.0° |
| C5 | C6 | C1 | H1 | 179.0° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C15 | 178.8° | 180.0° |
| C9 | C10 | C15 | H15 | 1.3° | 90.0° |
| C9 | C10 | C15 | H15A | 118.6° | 29.9° |
| C9 | C10 | C15 | H15B | 121.4° | 149.9° |
| C15 | C10 | C9 | H9 | 1.2° | 0.0° |
| C10 | C15 | H15 | H15A | 120.0° | 119.9° |
| C10 | C15 | H15 | H15B | 120.0° | 120.0° |
| C10 | C15 | H15A | H15B | 120.0° | 120.0° |
| H1 | C1 | C6 | H6 | 1.0° | 0.3° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| H16 | C16 | H16A | H16B | 120.0° | 119.9° |
