QDB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C15 | doub | 1.21Å | 1.24Å | |
| C15 | O17 | sing | 1.35Å | 1.25Å | |
| C15 | C12 | sing | 1.48Å | 1.51Å | |
| C13 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C09 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C09 | C07 | sing | 1.48Å | 1.46Å | |
| O08 | C07 | doub | 1.22Å | 1.21Å | |
| C07 | C04 | sing | 1.48Å | 1.51Å | |
| C04 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.37Å | Aromatic |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| O17 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C15 | O17 | 127.1° | 120.0° |
| O16 | C15 | C12 | 114.3° | 120.0° |
| O17 | C15 | C12 | 118.3° | 120.1° |
| C15 | O17 | H1 | 109.5° | 117.0° |
| C15 | C12 | C13 | 120.2° | 120.0° |
| C15 | C12 | C11 | 121.8° | 120.0° |
| C12 | C13 | C14 | 121.2° | 120.0° |
| C13 | C12 | C11 | 118.0° | 120.0° |
| C12 | C13 | H131 | 119.4° | 120.0° |
| C13 | C14 | C09 | 121.7° | 120.0° |
| C14 | C13 | H131 | 119.4° | 120.0° |
| C13 | C14 | H141 | 119.2° | 120.0° |
| C12 | C11 | C10 | 120.4° | 120.0° |
| C12 | C11 | H111 | 119.8° | 120.0° |
| C14 | C09 | C10 | 116.7° | 120.0° |
| C14 | C09 | C07 | 121.4° | 120.0° |
| C09 | C14 | H141 | 119.2° | 120.0° |
| C11 | C10 | C09 | 121.9° | 120.1° |
| C11 | C10 | H101 | 119.1° | 120.0° |
| C10 | C11 | H111 | 119.8° | 120.0° |
| C10 | C09 | C07 | 121.6° | 120.0° |
| C09 | C10 | H101 | 119.0° | 120.0° |
| C09 | C07 | O08 | 121.8° | 120.0° |
| C09 | C07 | C04 | 121.9° | 120.0° |
| O08 | C07 | C04 | 116.1° | 120.0° |
| C07 | C04 | C03 | 123.6° | 120.2° |
| C07 | C04 | C05 | 120.3° | 120.1° |
| C03 | C04 | C05 | 116.1° | 119.7° |
| C04 | C03 | C02 | 121.5° | 119.8° |
| C04 | C03 | H031 | 119.2° | 120.0° |
| C04 | C05 | C06 | 122.6° | 119.9° |
| C04 | C05 | H051 | 118.7° | 120.1° |
| C03 | C02 | C01 | 120.9° | 120.2° |
| C03 | C02 | H021 | 119.5° | 119.9° |
| C02 | C03 | H031 | 119.3° | 120.1° |
| C05 | C06 | C01 | 120.3° | 120.1° |
| C06 | C05 | H051 | 118.7° | 120.0° |
| C05 | C06 | H061 | 119.9° | 119.9° |
| C02 | C01 | C06 | 118.6° | 120.3° |
| C02 | C01 | H011 | 120.7° | 119.9° |
| C01 | C02 | H021 | 119.5° | 119.9° |
| C06 | C01 | H011 | 120.7° | 119.8° |
| C01 | C06 | H061 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C15 | O17 | C12 | 173.8° | 179.9° |
| O16 | C15 | C12 | C13 | 16.2° | 180.0° |
| O16 | C15 | C12 | C11 | 161.9° | 0.1° |
| O16 | C15 | O17 | H1 | 0.0° | 0.1° |
| O17 | C15 | C12 | C13 | 169.3° | 0.1° |
| O17 | C15 | C12 | C11 | 12.6° | 180.0° |
| C15 | C12 | C13 | C11 | 178.2° | 179.8° |
| C15 | C12 | C13 | C14 | 177.7° | 179.7° |
| C15 | C12 | C11 | C10 | 177.2° | 180.0° |
| C15 | C12 | C11 | H111 | 2.8° | 0.1° |
| C15 | C12 | C13 | H131 | 2.4° | 0.1° |
| C12 | C15 | O17 | H1 | 173.8° | 180.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | C09 | 0.9° | 0.6° |
| C13 | C12 | C11 | C10 | 0.9° | 0.1° |
| C13 | C12 | C11 | H111 | 179.1° | 179.9° |
| C12 | C13 | C14 | H141 | 179.1° | 180.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.4° |
| C13 | C14 | C09 | H141 | 180.0° | 179.4° |
| C13 | C14 | C09 | C10 | 1.6° | 0.6° |
| C13 | C14 | C09 | C07 | 176.4° | 179.7° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 1.7° | 0.1° |
| C12 | C11 | C10 | H101 | 178.2° | 180.0° |
| C11 | C12 | C13 | H131 | 179.4° | 179.9° |
| C14 | C09 | C10 | C11 | 2.0° | 0.3° |
| C14 | C09 | C10 | C07 | 174.8° | 179.7° |
| C14 | C09 | C07 | O08 | 57.4° | 172.1° |
| C14 | C09 | C07 | C04 | 118.2° | 7.9° |
| C14 | C09 | C10 | H101 | 178.0° | 179.7° |
| C09 | C14 | C13 | H131 | 179.1° | 179.7° |
| C11 | C10 | C09 | H101 | 180.0° | 180.0° |
| C11 | C10 | C09 | C07 | 176.9° | 180.0° |
| C10 | C09 | C07 | O08 | 128.0° | 7.6° |
| C10 | C09 | C07 | C04 | 56.4° | 172.4° |
| C09 | C10 | C11 | H111 | 178.3° | 180.0° |
| C10 | C09 | C14 | H141 | 178.4° | 180.0° |
| C09 | C07 | O08 | C04 | 175.8° | 180.0° |
| C09 | C07 | C04 | C03 | 178.1° | 34.0° |
| C09 | C07 | C04 | C05 | 2.8° | 146.1° |
| C07 | C09 | C10 | H101 | 3.1° | 0.1° |
| C07 | C09 | C14 | H141 | 3.6° | 0.4° |
| O08 | C07 | C04 | C03 | 6.1° | 146.0° |
| O08 | C07 | C04 | C05 | 173.0° | 34.0° |
| C07 | C04 | C03 | C05 | 179.1° | 180.0° |
| C07 | C04 | C03 | C02 | 179.9° | 180.0° |
| C07 | C04 | C05 | C06 | 180.0° | 179.8° |
| C07 | C04 | C03 | H031 | 0.1° | 0.0° |
| C07 | C04 | C05 | H051 | 0.0° | 0.0° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.8° | 0.2° |
| C04 | C03 | C02 | C01 | 0.1° | 0.0° |
| C04 | C03 | C02 | H021 | 179.9° | 180.0° |
| C03 | C04 | C05 | H051 | 179.1° | 180.0° |
| C05 | C04 | C03 | C02 | 0.8° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.8° |
| C04 | C05 | C06 | C01 | 0.1° | 0.4° |
| C05 | C04 | C03 | H031 | 179.2° | 180.0° |
| C04 | C05 | C06 | H061 | 179.9° | 180.0° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.9° | 0.2° |
| C03 | C02 | C01 | H011 | 179.1° | 180.0° |
| C05 | C06 | C01 | C02 | 0.8° | 0.5° |
| C05 | C06 | C01 | H061 | 180.0° | 179.5° |
| C05 | C06 | C01 | H011 | 179.2° | 179.8° |
| C02 | C01 | C06 | H011 | 180.0° | 179.8° |
| C01 | C02 | C03 | H031 | 179.9° | 180.0° |
| C02 | C01 | C06 | H061 | 179.2° | 180.0° |
| C06 | C01 | C02 | H021 | 179.1° | 179.8° |
| C01 | C06 | C05 | H051 | 179.9° | 179.7° |
| H011 | C01 | C02 | H021 | 0.9° | 0.0° |
| H011 | C01 | C06 | H061 | 0.8° | 0.2° |
| H021 | C02 | C03 | H031 | 0.1° | 0.0° |
| H051 | C05 | C06 | H061 | 0.1° | 0.2° |
| H101 | C10 | C11 | H111 | 1.7° | 0.0° |
| H131 | C13 | C14 | H141 | 0.9° | 0.3° |
