BZA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4C | C9C | sing | 1.53Å | 1.54Å | |
| C4C | C4A | sing | 1.51Å | 1.54Å | |
| C4C | H4C1 | sing | 1.09Å | 1.09Å | |
| C4C | H4C2 | sing | 1.09Å | 1.11Å | |
| C9C | O3 | sing | 1.43Å | 1.43Å | |
| C9C | C8B | sing | 1.53Å | 1.52Å | |
| C9C | H9C | sing | 1.09Å | 1.09Å | |
| O3 | H3 | sing | 0.97Å | 0.96Å | |
| C8B | O2 | sing | 1.43Å | 1.43Å | |
| C8B | C3B | sing | 1.52Å | 1.51Å | |
| C8B | H8B | sing | 1.09Å | 1.09Å | |
| O2 | HO2 | sing | 0.97Å | 0.96Å | |
| C3B | O1 | sing | 1.43Å | 1.43Å | |
| C3B | C3A | sing | 1.51Å | 1.51Å | |
| C3B | H3B | sing | 1.09Å | 1.09Å | |
| O1 | H1 | sing | 0.97Å | 0.96Å | |
| C3A | C2A | doub | 1.41Å | 1.42Å | Aromatic |
| C3A | C4A | sing | 1.35Å | 1.43Å | Aromatic |
| C2A | C1A | sing | 1.35Å | 1.41Å | Aromatic |
| C2A | H2A | sing | 1.08Å | 1.08Å | |
| C4A | C4B | doub | 1.42Å | 1.43Å | Aromatic |
| C1A | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C1A | H1A | sing | 1.08Å | 1.08Å | |
| C5A | C4B | sing | 1.39Å | 1.42Å | Aromatic |
| C5A | C5B | doub | 1.39Å | 1.41Å | Aromatic |
| C5A | H5A | sing | 1.08Å | 1.08Å | |
| C4B | C11 | sing | 1.46Å | 1.42Å | Aromatic |
| C6A | C7A | doub | 1.36Å | 1.41Å | Aromatic |
| C6A | C5B | sing | 1.41Å | 1.41Å | Aromatic |
| C6A | H6A | sing | 1.08Å | 1.08Å | |
| C7A | C8A | sing | 1.40Å | 1.41Å | Aromatic |
| C7A | H7A | sing | 1.08Å | 1.08Å | |
| C8A | C9A | doub | 1.36Å | 1.41Å | Aromatic |
| C8A | H8A | sing | 1.08Å | 1.08Å | |
| C5B | C9B | sing | 1.47Å | 1.42Å | Aromatic |
| C9B | C9A | sing | 1.41Å | 1.41Å | Aromatic |
| C9B | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C9A | H9A | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9C | C4C | C4A | 113.5° | 110.8° |
| C9C | C4C | H4C1 | 108.0° | 109.2° |
| C9C | C4C | H4C2 | 110.8° | 109.2° |
| C4C | C9C | O3 | 109.7° | 109.7° |
| C4C | C9C | C8B | 112.1° | 108.2° |
| C4C | C9C | H9C | 108.3° | 109.7° |
| C4A | C4C | H4C1 | 107.8° | 109.2° |
| C4A | C4C | H4C2 | 110.7° | 109.2° |
| C4C | C4A | C3A | 121.9° | 123.1° |
| C4C | C4A | C4B | 119.0° | 117.4° |
| H4C1 | C4C | H4C2 | 6.1° | 109.1° |
| O3 | C9C | C8B | 110.1° | 109.8° |
| O3 | C9C | H9C | 108.1° | 109.8° |
| C9C | O3 | H3 | 107.0° | 106.8° |
| C8B | C9C | H9C | 108.4° | 109.7° |
| C9C | C8B | O2 | 110.3° | 109.6° |
| C9C | C8B | C3B | 109.5° | 108.3° |
| C9C | C8B | H8B | 108.9° | 109.7° |
| O2 | C8B | C3B | 110.3° | 109.7° |
| O2 | C8B | H8B | 108.8° | 109.7° |
| C8B | O2 | HO2 | 107.3° | 106.8° |
| C3B | C8B | H8B | 109.0° | 109.8° |
| C8B | C3B | O1 | 110.7° | 109.1° |
| C8B | C3B | C3A | 108.4° | 110.9° |
| C8B | C3B | H3B | 109.4° | 109.2° |
| O1 | C3B | C3A | 109.6° | 109.3° |
| O1 | C3B | H3B | 109.4° | 109.2° |
| C3B | O1 | H1 | 107.3° | 106.8° |
| C3A | C3B | H3B | 109.4° | 109.2° |
| C3B | C3A | C2A | 119.4° | 116.8° |
| C3B | C3A | C4A | 120.5° | 122.4° |
| C2A | C3A | C4A | 120.1° | 120.8° |
| C3A | C2A | C1A | 120.4° | 122.6° |
| C3A | C2A | H2A | 119.9° | 118.7° |
| C3A | C4A | C4B | 119.1° | 119.6° |
| C1A | C2A | H2A | 119.7° | 118.7° |
| C2A | C1A | C11 | 120.1° | 119.3° |
| C2A | C1A | H1A | 119.9° | 120.4° |
| C4A | C4B | C5A | 120.2° | 120.6° |
| C4A | C4B | C11 | 120.2° | 119.2° |
| C11 | C1A | H1A | 120.0° | 120.3° |
| C1A | C11 | C4B | 120.1° | 118.4° |
| C1A | C11 | C10 | 119.8° | 121.2° |
| C4B | C5A | C5B | 120.3° | 119.5° |
| C4B | C5A | H5A | 120.0° | 120.2° |
| C5A | C4B | C11 | 119.5° | 120.2° |
| C5B | C5A | H5A | 119.8° | 120.2° |
| C5A | C5B | C6A | 120.0° | 121.0° |
| C5A | C5B | C9B | 120.1° | 120.3° |
| C4B | C11 | C10 | 120.1° | 120.4° |
| C7A | C6A | C5B | 120.0° | 119.6° |
| C7A | C6A | H6A | 120.0° | 120.2° |
| C6A | C7A | C8A | 120.0° | 121.7° |
| C6A | C7A | H7A | 120.0° | 119.2° |
| C5B | C6A | H6A | 119.9° | 120.2° |
| C6A | C5B | C9B | 119.9° | 118.7° |
| C8A | C7A | H7A | 120.0° | 119.1° |
| C7A | C8A | C9A | 120.1° | 121.7° |
| C7A | C8A | H8A | 119.9° | 119.1° |
| C9A | C8A | H8A | 119.9° | 119.2° |
| C8A | C9A | C9B | 120.0° | 119.6° |
| C8A | C9A | H9A | 119.8° | 120.2° |
| C5B | C9B | C9A | 119.9° | 118.7° |
| C5B | C9B | C10 | 120.0° | 120.2° |
| C9A | C9B | C10 | 120.2° | 121.1° |
| C9B | C9A | H9A | 120.1° | 120.2° |
| C9B | C10 | C11 | 120.0° | 119.4° |
| C9B | C10 | H10 | 120.0° | 120.2° |
| C11 | C10 | H10 | 120.0° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9C | C4C | C4A | H4C1 | 119.5° | 120.4° |
| C9C | C4C | C4A | H4C2 | 125.3° | 120.4° |
| C9C | C4C | H4C1 | H4C2 | 118.3° | 119.3° |
| C4C | C9C | O3 | C8B | 123.8° | 118.7° |
| C4C | C9C | O3 | H9C | 117.9° | 120.7° |
| C4C | C9C | C8B | H9C | 119.5° | 119.6° |
| C4C | C9C | O3 | H3 | 54.5° | 60.7° |
| C4C | C9C | C8B | O2 | 175.3° | 50.6° |
| C4C | C9C | C8B | C3B | 63.1° | 69.1° |
| C4C | C9C | C8B | H8B | 56.0° | 171.1° |
| C9C | C4C | C4A | C3A | 2.1° | 17.7° |
| C9C | C4C | C4A | C4B | 177.9° | 162.4° |
| C4A | C4C | H4C1 | H4C2 | 118.7° | 119.4° |
| C4A | C4C | C9C | O3 | 93.6° | 170.2° |
| C4A | C4C | C9C | C8B | 29.0° | 50.5° |
| C4A | C4C | C9C | H9C | 148.6° | 69.1° |
| C4C | C4A | C3A | C3B | 0.3° | 1.0° |
| C4C | C4A | C3A | C2A | 179.9° | 179.4° |
| C4C | C4A | C3A | C4B | 180.0° | 179.9° |
| C4C | C4A | C4B | C5A | 0.3° | 0.5° |
| C4C | C4A | C4B | C11 | 180.0° | 179.5° |
| H4C1 | C4C | C9C | O3 | 25.9° | 69.4° |
| H4C1 | C4C | C9C | C8B | 148.5° | 170.9° |
| H4C1 | C4C | C9C | H9C | 91.9° | 51.3° |
| H4C1 | C4C | C4A | C3A | 117.5° | 138.1° |
| H4C1 | C4C | C4A | C4B | 62.5° | 42.0° |
| H4C2 | C4C | C9C | O3 | 31.7° | 49.9° |
| H4C2 | C4C | C9C | C8B | 154.3° | 69.8° |
| H4C2 | C4C | C9C | H9C | 86.2° | 170.5° |
| H4C2 | C4C | C4A | C3A | 123.2° | 102.6° |
| H4C2 | C4C | C4A | C4B | 56.8° | 77.3° |
| O3 | C9C | C8B | H9C | 118.1° | 120.7° |
| O3 | C9C | C8B | O2 | 62.3° | 69.1° |
| O3 | C9C | C8B | C3B | 59.3° | 171.2° |
| O3 | C9C | C8B | H8B | 178.4° | 51.4° |
| C8B | C9C | O3 | H3 | 178.3° | 179.4° |
| C9C | C8B | O2 | C3B | 121.1° | 118.8° |
| C9C | C8B | O2 | H8B | 119.4° | 120.6° |
| C9C | C8B | C3B | H8B | 119.0° | 119.8° |
| C9C | C8B | O2 | HO2 | 10.2° | 178.8° |
| C9C | C8B | C3B | O1 | 177.0° | 69.2° |
| C9C | C8B | C3B | C3A | 62.8° | 51.2° |
| C9C | C8B | C3B | H3B | 56.4° | 171.6° |
| H9C | C9C | O3 | H3 | 63.4° | 60.0° |
| H9C | C9C | C8B | O2 | 55.8° | 170.2° |
| H9C | C9C | C8B | C3B | 177.4° | 50.5° |
| H9C | C9C | C8B | H8B | 63.5° | 69.2° |
| O2 | C8B | C3B | H8B | 119.4° | 120.6° |
| O2 | C8B | C3B | O1 | 55.4° | 171.2° |
| O2 | C8B | C3B | C3A | 175.6° | 68.4° |
| O2 | C8B | C3B | H3B | 65.2° | 51.9° |
| C3B | C8B | O2 | HO2 | 110.9° | 60.0° |
| C8B | C3B | O1 | C3A | 119.5° | 121.4° |
| C8B | C3B | O1 | H3B | 120.6° | 119.3° |
| C8B | C3B | C3A | H3B | 119.2° | 120.3° |
| C8B | C3B | O1 | H1 | 45.8° | 178.7° |
| C8B | C3B | C3A | C2A | 148.0° | 162.2° |
| C8B | C3B | C3A | C4A | 31.8° | 18.2° |
| H8B | C8B | O2 | HO2 | 129.6° | 60.6° |
| H8B | C8B | C3B | O1 | 64.0° | 50.6° |
| H8B | C8B | C3B | C3A | 56.2° | 170.9° |
| H8B | C8B | C3B | H3B | 175.4° | 68.7° |
| O1 | C3B | C3A | H3B | 119.9° | 119.3° |
| O1 | C3B | C3A | C2A | 27.1° | 77.5° |
| O1 | C3B | C3A | C4A | 152.7° | 102.1° |
| C3A | C3B | O1 | H1 | 165.3° | 60.0° |
| C3B | C3A | C2A | C4A | 179.8° | 179.6° |
| C3B | C3A | C2A | C1A | 179.7° | 179.3° |
| C3B | C3A | C2A | H2A | 0.0° | 0.7° |
| C3B | C3A | C4A | C4B | 179.7° | 179.1° |
| H3B | C3B | O1 | H1 | 74.8° | 59.4° |
| H3B | C3B | C3A | C2A | 92.8° | 41.8° |
| H3B | C3B | C3A | C4A | 87.4° | 138.6° |
| C3A | C2A | C1A | H2A | 179.7° | 180.0° |
| C2A | C3A | C4A | C4B | 0.1° | 0.5° |
| C3A | C2A | C1A | C11 | 0.1° | 0.1° |
| C3A | C2A | C1A | H1A | 179.8° | 179.9° |
| C4A | C3A | C2A | C1A | 0.1° | 0.3° |
| C4A | C3A | C2A | H2A | 179.8° | 179.7° |
| C3A | C4A | C4B | C5A | 179.7° | 179.6° |
| C3A | C4A | C4B | C11 | 0.0° | 0.4° |
| C2A | C1A | C11 | H1A | 179.7° | 180.0° |
| C2A | C1A | C11 | C4B | 0.1° | 0.2° |
| C2A | C1A | C11 | C10 | 179.7° | 179.9° |
| H2A | C2A | C1A | C11 | 179.8° | 179.9° |
| H2A | C2A | C1A | H1A | 0.5° | 0.1° |
| C4A | C4B | C11 | C1A | 0.1° | 0.0° |
| C4A | C4B | C5A | C11 | 179.7° | 179.9° |
| C4A | C4B | C5A | C5B | 179.3° | 179.9° |
| C4A | C4B | C5A | H5A | 0.9° | 0.0° |
| C4A | C4B | C11 | C10 | 179.7° | 179.9° |
| C1A | C11 | C4B | C5A | 179.8° | 179.9° |
| C1A | C11 | C4B | C10 | 179.7° | 180.0° |
| C1A | C11 | C10 | C9B | 179.5° | 180.0° |
| C1A | C11 | C10 | H10 | 0.3° | 0.1° |
| H1A | C1A | C11 | C4B | 179.7° | 179.8° |
| H1A | C1A | C11 | C10 | 0.6° | 0.2° |
| C4B | C5A | C5B | H5A | 179.8° | 179.9° |
| C4B | C5A | C5B | C6A | 179.6° | 179.9° |
| C4B | C5A | C5B | C9B | 0.4° | 0.2° |
| C5A | C4B | C11 | C10 | 0.1° | 0.1° |
| C5B | C5A | C4B | C11 | 0.4° | 0.2° |
| C5A | C5B | C6A | C7A | 179.6° | 180.0° |
| C5A | C5B | C6A | C9B | 180.0° | 179.9° |
| C5A | C5B | C6A | H6A | 1.4° | 0.0° |
| C5A | C5B | C9B | C9A | 179.5° | 180.0° |
| C5A | C5B | C9B | C10 | 0.0° | 0.1° |
| H5A | C5A | C4B | C11 | 179.4° | 179.9° |
| H5A | C5A | C5B | C6A | 0.6° | 0.1° |
| H5A | C5A | C5B | C9B | 179.4° | 180.0° |
| C4B | C11 | C10 | C9B | 0.3° | 0.0° |
| C4B | C11 | C10 | H10 | 180.0° | 179.9° |
| C7A | C6A | C5B | H6A | 179.0° | 179.9° |
| C6A | C7A | C8A | H7A | 179.6° | 180.0° |
| C6A | C7A | C8A | C9A | 0.4° | 0.0° |
| C6A | C7A | C8A | H8A | 179.3° | 180.0° |
| C7A | C6A | C5B | C9B | 0.4° | 0.1° |
| C5B | C6A | C7A | C8A | 0.0° | 0.0° |
| C5B | C6A | C7A | H7A | 179.7° | 180.0° |
| C6A | C5B | C9B | C9A | 0.5° | 0.1° |
| C6A | C5B | C9B | C10 | 179.9° | 180.0° |
| H6A | C6A | C7A | C8A | 179.1° | 180.0° |
| H6A | C6A | C7A | H7A | 1.3° | 0.0° |
| H6A | C6A | C5B | C9B | 178.6° | 179.9° |
| C7A | C8A | C9A | H8A | 179.8° | 180.0° |
| C7A | C8A | C9A | C9B | 0.4° | 0.0° |
| C7A | C8A | C9A | H9A | 178.8° | 180.0° |
| H7A | C7A | C8A | C9A | 179.9° | 180.0° |
| H7A | C7A | C8A | H8A | 0.3° | 0.0° |
| C8A | C9A | C9B | C5B | 0.1° | 0.1° |
| C8A | C9A | C9B | H9A | 179.2° | 180.0° |
| C8A | C9A | C9B | C10 | 179.7° | 180.0° |
| H8A | C8A | C9A | C9B | 179.4° | 180.0° |
| H8A | C8A | C9A | H9A | 1.4° | 0.0° |
| C5B | C9B | C9A | C10 | 179.6° | 179.9° |
| C5B | C9B | C10 | C11 | 0.3° | 0.0° |
| C5B | C9B | C9A | H9A | 179.3° | 179.9° |
| C5B | C9B | C10 | H10 | 180.0° | 179.9° |
| C9A | C9B | C10 | C11 | 179.9° | 179.9° |
| C9A | C9B | C10 | H10 | 0.4° | 0.0° |
| C9B | C10 | C11 | H10 | 179.8° | 179.9° |
| C10 | C9B | C9A | H9A | 1.1° | 0.0° |
