O3B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | B11 | sing | 1.42Å | 1.38Å | |
| O13 | B11 | sing | 1.42Å | 1.38Å | |
| B11 | C08 | sing | 1.57Å | 1.60Å | |
| C08 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.45Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.45Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C05 | sing | 1.38Å | 1.42Å | Aromatic |
| C05 | S02 | sing | 1.76Å | 1.94Å | |
| N01 | S02 | sing | 1.66Å | 1.65Å | |
| O04 | S02 | doub | 1.42Å | 1.43Å | |
| S02 | O03 | doub | 1.42Å | 1.43Å | |
| N01 | H1 | sing | 0.97Å | 1.00Å | |
| N01 | H2 | sing | 0.97Å | 1.00Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| O12 | H7 | sing | 0.97Å | 0.95Å | |
| O13 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | B11 | O13 | 115.3° | 120.0° |
| O12 | B11 | C08 | 122.7° | 120.0° |
| B11 | O12 | H7 | 109.5° | 114.0° |
| O13 | B11 | C08 | 121.9° | 120.0° |
| B11 | O13 | H8 | 109.5° | 114.0° |
| B11 | C08 | C07 | 120.9° | 120.1° |
| B11 | C08 | C09 | 120.7° | 120.1° |
| C07 | C08 | C09 | 118.4° | 119.7° |
| C08 | C07 | C06 | 120.8° | 119.9° |
| C08 | C07 | H4 | 119.6° | 120.0° |
| C08 | C09 | C10 | 120.7° | 119.9° |
| C08 | C09 | H5 | 119.7° | 120.0° |
| C07 | C06 | C05 | 121.3° | 120.1° |
| C07 | C06 | H3 | 119.4° | 120.0° |
| C06 | C07 | H4 | 119.6° | 120.1° |
| C09 | C10 | C05 | 121.4° | 120.1° |
| C10 | C09 | H5 | 119.6° | 120.1° |
| C09 | C10 | H6 | 119.3° | 120.0° |
| C06 | C05 | C10 | 117.4° | 120.3° |
| C06 | C05 | S02 | 121.2° | 119.9° |
| C05 | C06 | H3 | 119.4° | 119.9° |
| C10 | C05 | S02 | 121.3° | 119.9° |
| C05 | C10 | H6 | 119.3° | 119.9° |
| C05 | S02 | N01 | 106.3° | 107.2° |
| C05 | S02 | O04 | 108.6° | 106.4° |
| C05 | S02 | O03 | 108.6° | 106.4° |
| N01 | S02 | O04 | 111.2° | 106.4° |
| N01 | S02 | O03 | 111.1° | 106.4° |
| S02 | N01 | H1 | 109.5° | 120.0° |
| S02 | N01 | H2 | 109.5° | 120.0° |
| O04 | S02 | O03 | 110.9° | 123.1° |
| H1 | N01 | H2 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | B11 | O13 | C08 | 176.7° | 180.0° |
| O12 | B11 | C08 | C07 | 3.8° | 0.1° |
| O12 | B11 | C08 | C09 | 176.2° | 180.0° |
| O12 | B11 | O13 | H8 | 180.0° | 0.0° |
| O13 | B11 | C08 | C07 | 172.7° | 180.0° |
| O13 | B11 | C08 | C09 | 7.4° | 0.1° |
| O13 | B11 | O12 | H7 | 180.0° | 0.0° |
| B11 | C08 | C07 | C09 | 179.9° | 179.9° |
| B11 | C08 | C07 | C06 | 180.0° | 180.0° |
| B11 | C08 | C09 | C10 | 180.0° | 179.8° |
| B11 | C08 | C07 | H4 | 0.0° | 0.0° |
| B11 | C08 | C09 | H5 | 0.0° | 0.1° |
| C08 | B11 | O12 | H7 | 3.3° | 180.0° |
| C08 | B11 | O13 | H8 | 3.3° | 180.0° |
| C08 | C07 | C06 | H4 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.1° | 0.2° |
| C08 | C07 | C06 | C05 | 0.0° | 0.0° |
| C08 | C07 | C06 | H3 | 180.0° | 180.0° |
| C07 | C08 | C09 | H5 | 179.9° | 180.0° |
| C09 | C08 | C07 | C06 | 0.0° | 0.1° |
| C08 | C09 | C10 | H5 | 180.0° | 179.9° |
| C08 | C09 | C10 | C05 | 0.1° | 0.4° |
| C09 | C08 | C07 | H4 | 180.0° | 180.0° |
| C08 | C09 | C10 | H6 | 179.9° | 179.9° |
| C07 | C06 | C05 | H3 | 180.0° | 179.9° |
| C07 | C06 | C05 | C10 | 0.0° | 0.2° |
| C07 | C06 | C05 | S02 | 180.0° | 180.0° |
| C09 | C10 | C05 | C06 | 0.0° | 0.5° |
| C09 | C10 | C05 | H6 | 180.0° | 179.5° |
| C09 | C10 | C05 | S02 | 180.0° | 179.8° |
| C06 | C05 | C10 | S02 | 180.0° | 179.7° |
| C06 | C05 | S02 | N01 | 123.0° | 90.0° |
| C06 | C05 | S02 | O04 | 3.3° | 156.5° |
| C06 | C05 | S02 | O03 | 117.4° | 23.5° |
| C05 | C06 | C07 | H4 | 180.0° | 180.0° |
| C06 | C05 | C10 | H6 | 180.0° | 180.0° |
| C10 | C05 | S02 | N01 | 57.0° | 90.3° |
| C10 | C05 | S02 | O04 | 176.7° | 23.3° |
| C10 | C05 | S02 | O03 | 62.6° | 156.2° |
| C10 | C05 | C06 | H3 | 180.0° | 179.7° |
| C05 | C10 | C09 | H5 | 179.9° | 179.7° |
| C05 | S02 | N01 | O04 | 118.0° | 113.6° |
| C05 | S02 | N01 | O03 | 118.0° | 113.5° |
| C05 | S02 | O04 | O03 | 119.3° | 123.0° |
| C05 | S02 | N01 | H1 | 180.0° | 0.1° |
| C05 | S02 | N01 | H2 | 60.0° | 179.7° |
| S02 | C05 | C06 | H3 | 0.0° | 0.0° |
| S02 | C05 | C10 | H6 | 0.0° | 0.3° |
| N01 | S02 | O04 | O03 | 124.1° | 122.9° |
| S02 | N01 | H1 | H2 | 120.0° | 179.6° |
| O04 | S02 | N01 | H1 | 62.0° | 113.5° |
| O04 | S02 | N01 | H2 | 58.0° | 66.1° |
| O03 | S02 | N01 | H1 | 62.0° | 113.6° |
| O03 | S02 | N01 | H2 | 178.0° | 66.7° |
| H3 | C06 | C07 | H4 | 0.0° | 0.1° |
| H5 | C09 | C10 | H6 | 0.1° | 0.2° |






