BDB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| B1 | OB1 | sing | 1.42Å | 1.50Å | |
| B1 | OB2 | sing | 1.42Å | 1.47Å | |
| B1 | CP1 | sing | 1.57Å | 1.54Å | |
| OB1 | HO11 | sing | 0.97Å | 0.95Å | |
| OB2 | HO21 | sing | 0.97Å | 0.95Å | |
| CP1 | CP2 | doub | 1.39Å | 1.37Å | Aromatic |
| CP1 | CP6 | sing | 1.39Å | 1.39Å | Aromatic |
| CP2 | CP3 | sing | 1.38Å | 1.35Å | Aromatic |
| CP2 | HC21 | sing | 1.08Å | 1.10Å | |
| CP3 | CP4 | doub | 1.40Å | 1.42Å | Aromatic |
| CP3 | HC31 | sing | 1.08Å | 1.10Å | |
| CP4 | CP5 | sing | 1.40Å | 1.43Å | Aromatic |
| CP4 | CB1 | sing | 1.48Å | 1.49Å | Aromatic |
| CP5 | CP6 | doub | 1.38Å | 1.37Å | Aromatic |
| CP5 | HC51 | sing | 1.08Å | 1.10Å | |
| CP6 | HC61 | sing | 1.08Å | 1.10Å | |
| CB1 | CB2 | doub | 1.39Å | 1.38Å | Aromatic |
| CB1 | CB6 | sing | 1.40Å | 1.39Å | Aromatic |
| CB2 | CB3 | sing | 1.38Å | 1.36Å | Aromatic |
| CB2 | HB21 | sing | 1.08Å | 1.10Å | |
| CB3 | CB4 | doub | 1.39Å | 1.42Å | Aromatic |
| CB3 | HB31 | sing | 1.08Å | 1.10Å | |
| CB4 | CB5 | sing | 1.40Å | 1.41Å | Aromatic |
| CB4 | B2 | sing | 1.57Å | 1.48Å | |
| CB5 | CB6 | doub | 1.38Å | 1.36Å | Aromatic |
| CB5 | HB51 | sing | 1.08Å | 1.10Å | |
| CB6 | HB61 | sing | 1.08Å | 1.10Å | |
| B2 | OH1 | sing | 1.42Å | 1.46Å | |
| B2 | OH2 | sing | 1.42Å | 1.47Å | |
| OH1 | HH11 | sing | 0.97Å | 0.95Å | |
| OH2 | HH21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OB1 | B1 | OB2 | 109.7° | 120.0° |
| OB1 | B1 | CP1 | 108.1° | 120.0° |
| B1 | OB1 | HO11 | 109.7° | 106.8° |
| OB2 | B1 | CP1 | 110.6° | 120.1° |
| B1 | OB2 | HO21 | 109.7° | 106.8° |
| B1 | CP1 | CP2 | 117.6° | 119.9° |
| B1 | CP1 | CP6 | 121.6° | 120.1° |
| CP2 | CP1 | CP6 | 120.6° | 120.0° |
| CP1 | CP2 | CP3 | 121.2° | 120.0° |
| CP1 | CP2 | HC21 | 120.3° | 120.0° |
| CP1 | CP6 | CP5 | 120.3° | 120.0° |
| CP1 | CP6 | HC61 | 120.5° | 120.0° |
| CP3 | CP2 | HC21 | 118.5° | 120.0° |
| CP2 | CP3 | CP4 | 120.2° | 120.0° |
| CP2 | CP3 | HC31 | 117.3° | 120.0° |
| CP4 | CP3 | HC31 | 122.5° | 120.0° |
| CP3 | CP4 | CP5 | 118.2° | 120.0° |
| CP3 | CP4 | CB1 | 119.2° | 120.0° |
| CP5 | CP4 | CB1 | 122.5° | 120.0° |
| CP4 | CP5 | CP6 | 119.5° | 120.0° |
| CP4 | CP5 | HC51 | 122.5° | 120.0° |
| CP4 | CB1 | CB2 | 120.8° | 120.0° |
| CP4 | CB1 | CB6 | 119.6° | 120.0° |
| CP6 | CP5 | HC51 | 118.0° | 120.0° |
| CP5 | CP6 | HC61 | 119.2° | 120.0° |
| CB2 | CB1 | CB6 | 119.5° | 120.0° |
| CB1 | CB2 | CB3 | 121.0° | 120.0° |
| CB1 | CB2 | HB21 | 120.3° | 120.0° |
| CB1 | CB6 | CB5 | 121.3° | 120.0° |
| CB1 | CB6 | HB61 | 120.3° | 120.0° |
| CB3 | CB2 | HB21 | 118.8° | 120.0° |
| CB2 | CB3 | CB4 | 119.9° | 120.1° |
| CB2 | CB3 | HB31 | 117.9° | 119.9° |
| CB4 | CB3 | HB31 | 122.2° | 120.0° |
| CB3 | CB4 | CB5 | 118.7° | 120.0° |
| CB3 | CB4 | B2 | 120.8° | 120.1° |
| CB5 | CB4 | B2 | 120.5° | 120.0° |
| CB4 | CB5 | CB6 | 119.5° | 120.0° |
| CB4 | CB5 | HB51 | 122.1° | 120.0° |
| CB4 | B2 | OH1 | 124.2° | 120.0° |
| CB4 | B2 | OH2 | 124.0° | 120.0° |
| CB6 | CB5 | HB51 | 118.4° | 120.0° |
| CB5 | CB6 | HB61 | 118.3° | 120.0° |
| OH1 | B2 | OH2 | 111.8° | 120.0° |
| B2 | OH1 | HH11 | 124.2° | 106.7° |
| B2 | OH2 | HH21 | 124.0° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OB1 | B1 | OB2 | CP1 | 119.2° | 179.9° |
| OB1 | B1 | OB2 | HO21 | 180.0° | 0.1° |
| OB1 | B1 | CP1 | CP2 | 53.5° | 179.9° |
| OB1 | B1 | CP1 | CP6 | 122.1° | 0.2° |
| OB2 | B1 | OB1 | HO11 | 180.0° | 0.1° |
| OB2 | B1 | CP1 | CP2 | 173.5° | 0.0° |
| OB2 | B1 | CP1 | CP6 | 2.1° | 179.8° |
| CP1 | B1 | OB1 | HO11 | 59.3° | 180.0° |
| CP1 | B1 | OB2 | HO21 | 60.8° | 180.0° |
| B1 | CP1 | CP2 | CP6 | 175.6° | 179.8° |
| B1 | CP1 | CP2 | CP3 | 174.3° | 180.0° |
| B1 | CP1 | CP2 | HC21 | 5.7° | 0.1° |
| B1 | CP1 | CP6 | CP5 | 174.1° | 179.8° |
| B1 | CP1 | CP6 | HC61 | 5.9° | 0.1° |
| CP1 | CP2 | CP3 | HC21 | 180.0° | 180.0° |
| CP1 | CP2 | CP3 | CP4 | 0.2° | 0.0° |
| CP1 | CP2 | CP3 | HC31 | 179.8° | 179.9° |
| CP2 | CP1 | CP6 | CP5 | 1.3° | 0.4° |
| CP2 | CP1 | CP6 | HC61 | 178.7° | 180.0° |
| CP6 | CP1 | CP2 | CP3 | 1.3° | 0.2° |
| CP6 | CP1 | CP2 | HC21 | 178.7° | 179.8° |
| CP1 | CP6 | CP5 | CP4 | 0.1° | 0.4° |
| CP1 | CP6 | CP5 | HC61 | 180.0° | 179.6° |
| CP1 | CP6 | CP5 | HC51 | 179.9° | 179.7° |
| CP2 | CP3 | CP4 | HC31 | 180.0° | 179.9° |
| CP2 | CP3 | CP4 | CP5 | 1.6° | 0.0° |
| CP2 | CP3 | CP4 | CB1 | 174.9° | 180.0° |
| HC21 | CP2 | CP3 | CP4 | 179.8° | 180.0° |
| HC21 | CP2 | CP3 | HC31 | 0.2° | 0.0° |
| CP3 | CP4 | CP5 | CB1 | 176.4° | 180.0° |
| CP3 | CP4 | CP5 | CP6 | 1.6° | 0.2° |
| CP3 | CP4 | CP5 | HC51 | 178.4° | 179.9° |
| CP3 | CP4 | CB1 | CB2 | 39.9° | 140.4° |
| CP3 | CP4 | CB1 | CB6 | 136.9° | 40.0° |
| HC31 | CP3 | CP4 | CP5 | 178.4° | 179.9° |
| HC31 | CP3 | CP4 | CB1 | 5.1° | 0.1° |
| CP4 | CP5 | CP6 | HC51 | 180.0° | 179.9° |
| CP4 | CP5 | CP6 | HC61 | 179.8° | 180.0° |
| CP5 | CP4 | CB1 | CB2 | 143.8° | 39.6° |
| CP5 | CP4 | CB1 | CB6 | 39.4° | 140.0° |
| CB1 | CP4 | CP5 | CP6 | 174.8° | 179.8° |
| CB1 | CP4 | CP5 | HC51 | 5.2° | 0.1° |
| CP4 | CB1 | CB2 | CB6 | 176.8° | 179.7° |
| CP4 | CB1 | CB2 | CB3 | 175.8° | 180.0° |
| CP4 | CB1 | CB2 | HB21 | 4.2° | 0.1° |
| CP4 | CB1 | CB6 | CB5 | 175.8° | 179.8° |
| CP4 | CB1 | CB6 | HB61 | 4.2° | 0.3° |
| HC51 | CP5 | CP6 | HC61 | 0.1° | 0.1° |
| CB1 | CB2 | CB3 | HB21 | 180.0° | 179.9° |
| CB1 | CB2 | CB3 | CB4 | 0.0° | 0.0° |
| CB1 | CB2 | CB3 | HB31 | 180.0° | 179.9° |
| CB2 | CB1 | CB6 | CB5 | 1.0° | 0.5° |
| CB2 | CB1 | CB6 | HB61 | 179.0° | 179.9° |
| CB6 | CB1 | CB2 | CB3 | 1.0° | 0.3° |
| CB6 | CB1 | CB2 | HB21 | 179.0° | 179.8° |
| CB1 | CB6 | CB5 | CB4 | 0.0° | 0.5° |
| CB1 | CB6 | CB5 | HB61 | 180.0° | 179.5° |
| CB1 | CB6 | CB5 | HB51 | 180.0° | 179.7° |
| CB2 | CB3 | CB4 | HB31 | 180.0° | 179.9° |
| CB2 | CB3 | CB4 | CB5 | 1.0° | 0.0° |
| CB2 | CB3 | CB4 | B2 | 178.0° | 180.0° |
| HB21 | CB2 | CB3 | CB4 | 180.0° | 179.9° |
| HB21 | CB2 | CB3 | HB31 | 0.0° | 0.0° |
| CB3 | CB4 | CB5 | B2 | 179.0° | 180.0° |
| CB3 | CB4 | CB5 | CB6 | 1.0° | 0.2° |
| CB3 | CB4 | CB5 | HB51 | 179.0° | 180.0° |
| CB3 | CB4 | B2 | OH1 | 79.9° | 180.0° |
| CB3 | CB4 | B2 | OH2 | 100.3° | 0.0° |
| HB31 | CB3 | CB4 | CB5 | 179.0° | 179.9° |
| HB31 | CB3 | CB4 | B2 | 2.0° | 0.1° |
| CB4 | CB5 | CB6 | HB51 | 180.0° | 179.7° |
| CB4 | CB5 | CB6 | HB61 | 180.0° | 180.0° |
| CB5 | CB4 | B2 | OH1 | 101.1° | 0.0° |
| CB5 | CB4 | B2 | OH2 | 78.7° | 180.0° |
| B2 | CB4 | CB5 | CB6 | 178.0° | 179.8° |
| B2 | CB4 | CB5 | HB51 | 2.0° | 0.0° |
| CB4 | B2 | OH1 | OH2 | 179.8° | 180.0° |
| CB4 | B2 | OH1 | HH11 | 180.0° | 180.0° |
| CB4 | B2 | OH2 | HH21 | 180.0° | 0.0° |
| HB51 | CB5 | CB6 | HB61 | 0.0° | 0.2° |
| OH1 | B2 | OH2 | HH21 | 0.2° | 180.0° |
| OH2 | B2 | OH1 | HH11 | 0.2° | 0.0° |
