Q71
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | doub | 1.38Å | 1.36Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| O11 | C08 | doub | 1.22Å | 1.14Å | |
| N07 | C04 | sing | 1.39Å | 1.51Å | |
| N07 | C08 | sing | 1.32Å | 1.48Å | |
| C02 | C01 | sing | 1.38Å | 1.37Å | Aromatic |
| C04 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| C08 | N09 | sing | 1.35Å | 1.42Å | |
| C01 | F14 | sing | 1.35Å | 1.36Å | |
| C01 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.37Å | 1.40Å | Aromatic |
| C05 | S10 | sing | 1.77Å | 1.66Å | |
| N09 | S10 | sing | 1.68Å | 1.58Å | |
| S10 | O13 | doub | 1.42Å | 1.48Å | |
| S10 | O12 | doub | 1.42Å | 1.48Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N09 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | C04 | 117.0° | 120.0° |
| C03 | C02 | C01 | 117.1° | 120.9° |
| C03 | C02 | H021 | 121.4° | 119.6° |
| C02 | C03 | H031 | 121.5° | 120.0° |
| C03 | C04 | N07 | 109.8° | 121.4° |
| C03 | C04 | C05 | 129.1° | 118.2° |
| C04 | C03 | H031 | 121.5° | 120.0° |
| O11 | C08 | N07 | 112.6° | 116.8° |
| O11 | C08 | N09 | 122.8° | 116.7° |
| C04 | N07 | C08 | 116.7° | 130.5° |
| N07 | C04 | C05 | 121.1° | 120.4° |
| C04 | N07 | H071 | 121.6° | 114.7° |
| N07 | C08 | N09 | 123.7° | 126.4° |
| C08 | N07 | H071 | 121.6° | 114.7° |
| C02 | C01 | F14 | 116.5° | 120.2° |
| C02 | C01 | C06 | 124.6° | 119.7° |
| C01 | C02 | H021 | 121.4° | 119.5° |
| C04 | C05 | C06 | 111.8° | 122.1° |
| C04 | C05 | S10 | 124.2° | 115.1° |
| C08 | N09 | S10 | 121.4° | 114.8° |
| C08 | N09 | H1 | 119.3° | 122.6° |
| F14 | C01 | C06 | 118.7° | 120.1° |
| C01 | C06 | C05 | 120.3° | 119.1° |
| C01 | C06 | H061 | 119.8° | 120.5° |
| C06 | C05 | S10 | 123.8° | 122.8° |
| C05 | C06 | H061 | 119.9° | 120.4° |
| C05 | S10 | N09 | 106.4° | 112.7° |
| C05 | S10 | O13 | 109.0° | 105.5° |
| C05 | S10 | O12 | 110.7° | 105.5° |
| N09 | S10 | O13 | 111.1° | 105.5° |
| N09 | S10 | O12 | 104.2° | 105.6° |
| S10 | N09 | H1 | 119.3° | 122.6° |
| O13 | S10 | O12 | 115.0° | 122.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | N07 | 178.5° | 180.0° |
| C03 | C02 | C01 | H021 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 2.1° | 0.0° |
| C03 | C02 | C01 | F14 | 174.7° | 180.0° |
| C03 | C02 | C01 | C06 | 0.8° | 0.3° |
| C03 | C04 | N07 | C05 | 179.4° | 180.0° |
| C03 | C04 | N07 | C08 | 174.5° | 180.0° |
| C04 | C03 | C02 | C01 | 0.7° | 0.0° |
| C03 | C04 | C05 | C06 | 4.3° | 0.2° |
| C03 | C04 | C05 | S10 | 170.7° | 180.0° |
| C04 | C03 | C02 | H021 | 179.3° | 179.9° |
| C03 | C04 | N07 | H071 | 5.5° | 0.0° |
| O11 | C08 | N07 | C04 | 168.1° | 180.0° |
| O11 | C08 | N07 | N09 | 169.3° | 180.0° |
| O11 | C08 | N09 | S10 | 173.2° | 180.0° |
| O11 | C08 | N07 | H071 | 11.9° | 0.0° |
| O11 | C08 | N09 | H1 | 6.8° | 0.0° |
| C04 | N07 | C08 | H071 | 180.0° | 180.0° |
| C04 | N07 | C08 | N09 | 1.2° | 0.0° |
| N07 | C04 | C05 | C06 | 176.4° | 179.8° |
| N07 | C04 | C05 | S10 | 8.6° | 0.0° |
| N07 | C04 | C03 | H031 | 1.5° | 0.0° |
| C08 | N07 | C04 | C05 | 6.0° | 0.0° |
| N07 | C08 | N09 | S10 | 18.6° | 0.0° |
| N07 | C08 | N09 | H1 | 161.4° | 180.0° |
| C02 | C01 | F14 | C06 | 175.7° | 179.7° |
| C02 | C01 | C06 | C05 | 1.7° | 0.5° |
| C01 | C02 | C03 | H031 | 179.3° | 180.0° |
| C02 | C01 | C06 | H061 | 178.3° | 179.6° |
| C04 | C05 | C06 | C01 | 3.9° | 0.4° |
| C04 | C05 | C06 | S10 | 175.0° | 179.8° |
| C04 | C05 | S10 | N09 | 24.5° | 0.0° |
| C04 | C05 | S10 | O13 | 144.4° | 114.6° |
| C04 | C05 | S10 | O12 | 88.2° | 114.7° |
| C05 | C04 | C03 | H031 | 177.9° | 180.0° |
| C04 | C05 | C06 | H061 | 176.1° | 179.7° |
| C05 | C04 | N07 | H071 | 174.0° | 180.0° |
| C08 | N09 | S10 | C05 | 28.5° | 0.0° |
| C08 | N09 | S10 | H1 | 180.0° | 180.0° |
| C08 | N09 | S10 | O13 | 147.0° | 114.7° |
| C08 | N09 | S10 | O12 | 88.5° | 114.7° |
| N09 | C08 | N07 | H071 | 178.8° | 180.0° |
| F14 | C01 | C06 | C05 | 177.1° | 179.8° |
| F14 | C01 | C02 | H021 | 5.3° | 0.1° |
| F14 | C01 | C06 | H061 | 2.9° | 0.1° |
| C01 | C06 | C05 | H061 | 180.0° | 179.9° |
| C01 | C06 | C05 | S10 | 171.2° | 179.8° |
| C06 | C01 | C02 | H021 | 179.2° | 179.8° |
| C06 | C05 | S10 | N09 | 161.1° | 179.8° |
| C06 | C05 | S10 | O13 | 41.2° | 65.6° |
| C06 | C05 | S10 | O12 | 86.2° | 65.1° |
| C05 | S10 | N09 | O13 | 118.5° | 114.7° |
| C05 | S10 | N09 | O12 | 117.1° | 114.7° |
| C05 | S10 | O13 | O12 | 125.0° | 120.2° |
| S10 | C05 | C06 | H061 | 8.8° | 0.1° |
| C05 | S10 | N09 | H1 | 151.5° | 180.0° |
| N09 | S10 | O13 | O12 | 118.1° | 120.2° |
| O13 | S10 | N09 | H1 | 33.0° | 65.3° |
| O12 | S10 | N09 | H1 | 91.4° | 65.3° |
| H021 | C02 | C03 | H031 | 0.7° | 0.1° |
