RZZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| B | C7 | sing | 1.57Å | 1.58Å | |
| B | O2 | sing | 1.42Å | 1.54Å | |
| O4 | C5 | doub | 1.21Å | 1.21Å | |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| O2 | C | sing | 1.43Å | 1.40Å | |
| C5 | C4 | sing | 1.48Å | 1.47Å | |
| C5 | O3 | sing | 1.35Å | 1.34Å | |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| B | O1 | sing | 1.42Å | 1.46Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | B | O2 | 101.5° | 107.1° |
| B | C7 | C6 | 134.8° | 132.8° |
| B | C7 | C1 | 106.3° | 106.9° |
| C7 | B | O1 | 109.9° | 126.5° |
| B | O2 | C | 112.6° | 108.8° |
| O2 | B | O1 | 114.9° | 126.5° |
| O4 | C5 | C4 | 119.7° | 120.0° |
| O4 | C5 | O3 | 124.0° | 120.0° |
| C7 | C6 | C4 | 120.9° | 119.6° |
| C6 | C7 | C1 | 118.0° | 120.3° |
| C7 | C6 | H4 | 119.6° | 120.2° |
| C6 | C4 | C5 | 120.2° | 120.1° |
| C6 | C4 | C3 | 119.5° | 119.7° |
| C4 | C6 | H4 | 119.6° | 120.2° |
| C7 | C1 | C | 113.2° | 107.9° |
| C7 | C1 | C2 | 121.4° | 119.9° |
| O2 | C | C1 | 105.2° | 109.4° |
| O2 | C | H7 | 110.5° | 109.5° |
| O2 | C | H6 | 110.5° | 109.5° |
| C4 | C5 | O3 | 116.2° | 120.0° |
| C5 | C4 | C3 | 120.3° | 120.2° |
| C5 | O3 | H1 | 109.5° | 117.0° |
| C4 | C3 | C2 | 120.5° | 120.3° |
| C4 | C3 | H2 | 119.7° | 119.8° |
| C | C1 | C2 | 125.5° | 132.2° |
| C1 | C | H7 | 110.5° | 109.5° |
| C1 | C | H6 | 110.6° | 109.5° |
| C1 | C2 | C3 | 119.8° | 120.2° |
| C1 | C2 | H3 | 120.1° | 119.9° |
| C2 | C3 | H2 | 119.8° | 119.9° |
| C3 | C2 | H3 | 120.1° | 119.9° |
| B | O1 | H5 | 109.5° | 114.0° |
| H7 | C | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | B | O2 | O1 | 118.5° | 179.9° |
| B | C7 | C6 | C1 | 167.1° | 180.0° |
| B | C7 | C6 | C4 | 166.9° | 180.0° |
| C7 | B | O2 | C | 10.4° | 0.1° |
| B | C7 | C1 | C | 8.2° | 0.0° |
| B | C7 | C1 | C2 | 171.1° | 179.7° |
| B | C7 | C6 | H4 | 13.1° | 0.0° |
| C7 | B | O1 | H5 | 113.6° | 180.0° |
| O2 | B | C7 | C6 | 178.9° | 180.0° |
| O2 | B | C7 | C1 | 10.7° | 0.0° |
| B | O2 | C | C1 | 6.0° | 0.0° |
| B | O2 | C | H7 | 113.4° | 120.0° |
| B | O2 | C | H6 | 125.3° | 120.0° |
| O2 | B | O1 | H5 | 0.0° | 0.1° |
| O4 | C5 | C4 | C6 | 2.2° | 0.3° |
| O4 | C5 | C4 | O3 | 178.8° | 179.8° |
| O4 | C5 | C4 | C3 | 178.2° | 180.0° |
| O4 | C5 | O3 | H1 | 0.0° | 0.0° |
| C7 | C6 | C4 | H4 | 180.0° | 180.0° |
| C7 | C6 | C4 | C5 | 179.8° | 180.0° |
| C7 | C6 | C4 | C3 | 0.6° | 0.3° |
| C6 | C7 | C1 | C | 178.7° | 180.0° |
| C6 | C7 | C1 | C2 | 0.6° | 0.3° |
| C6 | C7 | B | O1 | 56.8° | 0.0° |
| C4 | C6 | C7 | C1 | 0.2° | 0.0° |
| C6 | C4 | C5 | C3 | 179.6° | 179.7° |
| C6 | C4 | C5 | O3 | 179.1° | 179.5° |
| C6 | C4 | C3 | C2 | 0.2° | 0.3° |
| C6 | C4 | C3 | H2 | 179.8° | 179.8° |
| C7 | C1 | C | O2 | 1.7° | 0.0° |
| C7 | C1 | C | C2 | 179.3° | 179.6° |
| C7 | C1 | C2 | C3 | 1.0° | 0.3° |
| C7 | C1 | C2 | H3 | 179.0° | 179.7° |
| C1 | C7 | C6 | H4 | 179.8° | 180.0° |
| C1 | C7 | B | O1 | 111.3° | 180.0° |
| C7 | C1 | C | H7 | 121.0° | 120.0° |
| C7 | C1 | C | H6 | 117.6° | 120.0° |
| O2 | C | C1 | H7 | 119.3° | 120.0° |
| O2 | C | C1 | H6 | 119.3° | 119.9° |
| O2 | C | C1 | C2 | 177.6° | 179.6° |
| C | O2 | B | O1 | 108.1° | 180.0° |
| O2 | C | H7 | H6 | 122.0° | 120.0° |
| C5 | C4 | C3 | C2 | 179.8° | 180.0° |
| C4 | C5 | O3 | H1 | 178.7° | 179.8° |
| C5 | C4 | C3 | H2 | 0.2° | 0.1° |
| C5 | C4 | C6 | H4 | 0.2° | 0.1° |
| O3 | C5 | C4 | C3 | 0.5° | 0.2° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | H3 | 179.4° | 180.0° |
| C3 | C4 | C6 | H4 | 179.4° | 179.8° |
| C | C1 | C2 | C3 | 178.2° | 179.9° |
| C | C1 | C2 | H3 | 1.8° | 0.1° |
| C1 | C | H7 | H6 | 122.0° | 120.1° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 179.4° | 179.9° |
| C2 | C1 | C | H7 | 58.3° | 60.4° |
| C2 | C1 | C | H6 | 63.1° | 59.7° |
| H2 | C3 | C2 | H3 | 0.6° | 0.1° |
