Obsolete: BGG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.45Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | O12 | sing | 1.45Å | 1.44Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| O12 | C14 | sing | 1.34Å | 1.41Å | |
| C14 | O15 | doub | 1.21Å | 1.25Å | |
| C14 | O16 | sing | 1.35Å | 1.38Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 113.9° | 120.0° |
| C2 | C1 | H1 | 123.0° | 120.0° |
| C1 | C2 | C3 | 125.6° | 120.0° |
| C1 | C2 | H2 | 117.2° | 120.0° |
| C6 | C1 | H1 | 123.1° | 120.0° |
| C1 | C6 | C5 | 124.0° | 120.0° |
| C1 | C6 | C7 | 117.2° | 120.0° |
| C3 | C2 | H2 | 117.2° | 120.0° |
| C2 | C3 | C4 | 117.0° | 120.0° |
| C2 | C3 | H3 | 121.5° | 120.0° |
| C4 | C3 | H3 | 121.5° | 119.9° |
| C3 | C4 | C5 | 121.5° | 119.9° |
| C3 | C4 | H4 | 119.2° | 120.1° |
| C5 | C4 | H4 | 119.2° | 120.0° |
| C4 | C5 | C6 | 118.0° | 120.0° |
| C4 | C5 | H5 | 121.0° | 120.0° |
| C6 | C5 | H5 | 121.0° | 120.0° |
| C5 | C6 | C7 | 118.8° | 120.0° |
| C6 | C7 | O12 | 173.7° | 109.5° |
| C6 | C7 | H71 | 91.8° | 109.5° |
| C6 | C7 | H72 | 91.8° | 109.5° |
| O12 | C7 | H71 | 91.8° | 109.5° |
| O12 | C7 | H72 | 91.8° | 109.4° |
| C7 | O12 | C14 | 111.7° | 117.0° |
| H71 | C7 | H72 | 109.4° | 109.4° |
| O12 | C14 | O15 | 96.2° | 120.0° |
| O12 | C14 | O16 | 141.2° | 120.0° |
| O15 | C14 | O16 | 106.7° | 120.0° |
| C14 | O16 | H16 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H3 | 179.5° | 179.9° |
| C2 | C1 | C6 | C5 | 3.2° | 0.0° |
| C2 | C1 | C6 | C7 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 1.6° | 0.0° |
| C6 | C1 | C2 | H2 | 178.4° | 180.0° |
| C1 | C6 | C5 | C4 | 3.6° | 0.0° |
| C1 | C6 | C5 | C7 | 177.1° | 180.0° |
| C1 | C6 | C5 | H5 | 176.4° | 180.0° |
| C1 | C6 | C7 | O12 | 171.2° | 90.0° |
| C1 | C6 | C7 | H71 | 63.6° | 150.0° |
| C1 | C6 | C7 | H72 | 45.9° | 30.0° |
| H1 | C1 | C2 | C3 | 178.4° | 179.7° |
| H1 | C1 | C2 | H2 | 1.6° | 0.3° |
| H1 | C1 | C6 | C5 | 176.8° | 179.7° |
| H1 | C1 | C6 | C7 | 0.4° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C2 | C3 | C4 | H4 | 179.2° | 180.0° |
| H2 | C2 | C3 | C4 | 179.5° | 180.0° |
| H2 | C2 | C3 | H3 | 0.6° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.3° | 0.0° |
| C3 | C4 | C5 | H5 | 177.7° | 180.0° |
| H3 | C3 | C4 | C5 | 179.2° | 180.0° |
| H3 | C3 | C4 | H4 | 0.8° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.3° | 180.0° |
| H4 | C4 | C5 | C6 | 177.7° | 179.9° |
| H4 | C4 | C5 | H5 | 2.3° | 0.0° |
| C5 | C6 | C7 | O12 | 11.5° | 90.0° |
| C5 | C6 | C7 | H71 | 113.8° | 30.0° |
| C5 | C6 | C7 | H72 | 136.8° | 150.0° |
| H5 | C5 | C6 | C7 | 0.7° | 0.0° |
| C6 | C7 | O12 | H71 | 125.3° | 120.0° |
| C6 | C7 | O12 | H72 | 125.3° | 120.0° |
| C6 | C7 | H71 | H72 | 92.6° | 120.0° |
| C6 | C7 | O12 | C14 | 73.5° | 179.9° |
| O12 | C7 | H71 | H72 | 92.6° | 119.9° |
| C7 | O12 | C14 | O15 | 176.4° | 0.1° |
| C7 | O12 | C14 | O16 | 49.9° | 180.0° |
| H71 | C7 | O12 | C14 | 51.8° | 59.9° |
| H72 | C7 | O12 | C14 | 161.3° | 60.0° |
| O12 | C14 | O15 | O16 | 148.3° | 179.9° |
| O12 | C14 | O16 | H16 | 123.6° | 180.0° |
| O15 | C14 | O16 | H16 | 0.0° | 0.1° |
