CVB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| B | OB1 | sing | 1.42Å | 1.48Å | |
| B | OB2 | sing | 1.42Å | 1.50Å | |
| B | CP1 | sing | 1.57Å | 1.57Å | |
| OB1 | HO11 | sing | 0.97Å | 0.95Å | |
| OB2 | HO21 | sing | 0.97Å | 0.95Å | |
| CP1 | CP2 | doub | 1.39Å | 1.39Å | Aromatic |
| CP1 | CP6 | sing | 1.39Å | 1.37Å | Aromatic |
| CP2 | CP3 | sing | 1.38Å | 1.40Å | Aromatic |
| CP2 | HC21 | sing | 1.08Å | 1.10Å | |
| CP3 | CP4 | doub | 1.40Å | 1.43Å | Aromatic |
| CP3 | HC31 | sing | 1.08Å | 1.10Å | |
| CP4 | CX1 | sing | 1.47Å | 1.47Å | |
| CP4 | CP5 | sing | 1.40Å | 1.42Å | Aromatic |
| CX1 | CX2 | doub | 1.35Å | 1.35Å | |
| CX1 | HX11 | sing | 1.08Å | 1.10Å | |
| CX2 | CX3 | sing | 1.46Å | 1.46Å | |
| CX2 | HX21 | sing | 1.08Å | 1.10Å | |
| CX3 | OX1 | sing | 1.35Å | 1.34Å | |
| CX3 | OX2 | doub | 1.21Å | 1.24Å | |
| OX1 | H11 | sing | 0.97Å | 0.95Å | |
| CP5 | CP6 | doub | 1.38Å | 1.36Å | Aromatic |
| CP5 | HC51 | sing | 1.08Å | 1.10Å | |
| CP6 | HC61 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OB1 | B | OB2 | 109.8° | 120.0° |
| OB1 | B | CP1 | 108.4° | 120.0° |
| B | OB1 | HO11 | 109.8° | 106.8° |
| OB2 | B | CP1 | 110.4° | 120.1° |
| B | OB2 | HO21 | 109.8° | 106.8° |
| B | CP1 | CP2 | 119.7° | 119.9° |
| B | CP1 | CP6 | 120.6° | 120.0° |
| CP2 | CP1 | CP6 | 119.6° | 120.1° |
| CP1 | CP2 | CP3 | 121.6° | 120.0° |
| CP1 | CP2 | HC21 | 119.0° | 120.0° |
| CP1 | CP6 | CP5 | 121.0° | 120.1° |
| CP1 | CP6 | HC61 | 119.9° | 120.0° |
| CP3 | CP2 | HC21 | 119.4° | 120.0° |
| CP2 | CP3 | CP4 | 118.4° | 119.9° |
| CP2 | CP3 | HC31 | 119.7° | 120.1° |
| CP4 | CP3 | HC31 | 121.9° | 120.0° |
| CP3 | CP4 | CX1 | 122.7° | 120.0° |
| CP3 | CP4 | CP5 | 118.4° | 120.0° |
| CX1 | CP4 | CP5 | 118.9° | 120.0° |
| CP4 | CX1 | CX2 | 124.0° | 120.1° |
| CP4 | CX1 | HX11 | 122.4° | 120.0° |
| CP4 | CP5 | CP6 | 121.0° | 119.9° |
| CP4 | CP5 | HC51 | 121.4° | 120.1° |
| CX2 | CX1 | HX11 | 113.7° | 119.9° |
| CX1 | CX2 | CX3 | 118.8° | 120.1° |
| CX1 | CX2 | HX21 | 116.9° | 119.9° |
| CX3 | CX2 | HX21 | 124.2° | 120.0° |
| CX2 | CX3 | OX1 | 120.4° | 120.0° |
| CX2 | CX3 | OX2 | 119.9° | 120.0° |
| OX1 | CX3 | OX2 | 119.7° | 120.0° |
| CX3 | OX1 | H11 | 120.5° | 120.0° |
| CP6 | CP5 | HC51 | 117.6° | 120.0° |
| CP5 | CP6 | HC61 | 119.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OB1 | B | OB2 | CP1 | 119.4° | 180.0° |
| OB1 | B | OB2 | HO21 | 180.0° | 0.0° |
| OB1 | B | CP1 | CP2 | 51.0° | 180.0° |
| OB1 | B | CP1 | CP6 | 127.8° | 0.2° |
| OB2 | B | OB1 | HO11 | 180.0° | 0.0° |
| OB2 | B | CP1 | CP2 | 171.3° | 0.0° |
| OB2 | B | CP1 | CP6 | 7.5° | 179.8° |
| CP1 | B | OB1 | HO11 | 59.3° | 180.0° |
| CP1 | B | OB2 | HO21 | 60.6° | 180.0° |
| B | CP1 | CP2 | CP6 | 178.9° | 179.8° |
| B | CP1 | CP2 | CP3 | 178.6° | 180.0° |
| B | CP1 | CP2 | HC21 | 1.4° | 0.0° |
| B | CP1 | CP6 | CP5 | 178.7° | 179.8° |
| B | CP1 | CP6 | HC61 | 1.3° | 0.1° |
| CP1 | CP2 | CP3 | HC21 | 180.0° | 180.0° |
| CP1 | CP2 | CP3 | CP4 | 0.1° | 0.0° |
| CP1 | CP2 | CP3 | HC31 | 179.9° | 180.0° |
| CP2 | CP1 | CP6 | CP5 | 0.2° | 0.4° |
| CP2 | CP1 | CP6 | HC61 | 179.8° | 179.9° |
| CP6 | CP1 | CP2 | CP3 | 0.3° | 0.2° |
| CP6 | CP1 | CP2 | HC21 | 179.7° | 179.8° |
| CP1 | CP6 | CP5 | CP4 | 0.0° | 0.4° |
| CP1 | CP6 | CP5 | HC61 | 180.0° | 179.7° |
| CP1 | CP6 | CP5 | HC51 | 180.0° | 179.7° |
| CP2 | CP3 | CP4 | HC31 | 180.0° | 180.0° |
| CP2 | CP3 | CP4 | CX1 | 179.7° | 180.0° |
| CP2 | CP3 | CP4 | CP5 | 0.1° | 0.0° |
| HC21 | CP2 | CP3 | CP4 | 179.9° | 180.0° |
| HC21 | CP2 | CP3 | HC31 | 0.1° | 0.0° |
| CP3 | CP4 | CX1 | CP5 | 179.8° | 180.0° |
| CP3 | CP4 | CX1 | CX2 | 0.2° | 180.0° |
| CP3 | CP4 | CX1 | HX11 | 179.8° | 0.0° |
| CP3 | CP4 | CP5 | CP6 | 0.2° | 0.2° |
| CP3 | CP4 | CP5 | HC51 | 179.8° | 179.9° |
| HC31 | CP3 | CP4 | CX1 | 0.3° | 0.0° |
| HC31 | CP3 | CP4 | CP5 | 179.9° | 180.0° |
| CP4 | CX1 | CX2 | HX11 | 180.0° | 180.0° |
| CP4 | CX1 | CX2 | CX3 | 180.0° | 180.0° |
| CP4 | CX1 | CX2 | HX21 | 0.0° | 0.1° |
| CX1 | CP4 | CP5 | CP6 | 179.7° | 179.8° |
| CX1 | CP4 | CP5 | HC51 | 0.3° | 0.1° |
| CP5 | CP4 | CX1 | CX2 | 179.7° | 0.0° |
| CP5 | CP4 | CX1 | HX11 | 0.3° | 180.0° |
| CP4 | CP5 | CP6 | HC51 | 180.0° | 179.9° |
| CP4 | CP5 | CP6 | HC61 | 180.0° | 179.9° |
| CX1 | CX2 | CX3 | HX21 | 180.0° | 179.9° |
| CX1 | CX2 | CX3 | OX1 | 110.7° | 180.0° |
| CX1 | CX2 | CX3 | OX2 | 68.4° | 0.0° |
| HX11 | CX1 | CX2 | CX3 | 0.0° | 0.0° |
| HX11 | CX1 | CX2 | HX21 | 180.0° | 179.9° |
| CX2 | CX3 | OX1 | OX2 | 179.1° | 180.0° |
| CX2 | CX3 | OX1 | H11 | 180.0° | 180.0° |
| HX21 | CX2 | CX3 | OX1 | 69.3° | 0.1° |
| HX21 | CX2 | CX3 | OX2 | 111.6° | 179.9° |
| OX2 | CX3 | OX1 | H11 | 0.9° | 0.0° |
| HC51 | CP5 | CP6 | HC61 | 0.0° | 0.1° |
