6XI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.35Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C12 | N08 | sing | 1.37Å | 1.41Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.26Å | |
| C02 | C03 | sing | 1.42Å | 1.51Å | |
| C02 | O13 | sing | 1.35Å | 1.25Å | |
| C03 | C04 | doub | 1.37Å | 1.44Å | Aromatic |
| C03 | S07 | sing | 1.76Å | 1.58Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.57Å | Aromatic |
| C04 | N08 | sing | 1.40Å | 1.44Å | |
| C05 | C06 | doub | 1.34Å | 1.45Å | Aromatic |
| C06 | S07 | sing | 1.71Å | 1.56Å | Aromatic |
| N08 | C09 | sing | 1.37Å | 1.41Å | Aromatic |
| C09 | C10 | doub | 1.35Å | 1.40Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| O13 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 107.9° | 107.5° |
| C11 | C12 | N08 | 107.6° | 108.2° |
| C12 | C11 | H111 | 126.1° | 126.3° |
| C11 | C12 | H121 | 126.2° | 125.9° |
| C11 | C10 | C09 | 108.4° | 107.5° |
| C10 | C11 | H111 | 126.0° | 126.3° |
| C11 | C10 | H101 | 125.8° | 126.3° |
| C12 | N08 | C04 | 124.2° | 125.6° |
| C12 | N08 | C09 | 109.1° | 108.7° |
| N08 | C12 | H121 | 126.2° | 125.9° |
| O01 | C02 | C03 | 120.9° | 120.0° |
| O01 | C02 | O13 | 122.1° | 119.9° |
| C03 | C02 | O13 | 116.8° | 120.0° |
| C02 | C03 | C04 | 126.4° | 125.5° |
| C02 | C03 | S07 | 124.8° | 125.5° |
| C02 | O13 | H1 | 109.5° | 114.0° |
| C04 | C03 | S07 | 108.8° | 109.0° |
| C03 | C04 | C05 | 108.1° | 113.0° |
| C03 | C04 | N08 | 131.4° | 123.5° |
| C03 | S07 | C06 | 105.7° | 91.7° |
| C05 | C04 | N08 | 120.2° | 123.5° |
| C04 | C05 | C06 | 109.5° | 115.1° |
| C04 | C05 | H051 | 125.3° | 122.4° |
| C04 | N08 | C09 | 126.5° | 125.7° |
| C05 | C06 | S07 | 107.8° | 111.2° |
| C06 | C05 | H051 | 125.2° | 122.5° |
| C05 | C06 | H061 | 126.1° | 124.4° |
| S07 | C06 | H061 | 126.1° | 124.4° |
| N08 | C09 | C10 | 107.0° | 108.2° |
| N08 | C09 | H091 | 126.5° | 125.9° |
| C10 | C09 | H091 | 126.5° | 125.9° |
| C09 | C10 | H101 | 125.8° | 126.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H111 | 180.0° | 179.7° |
| C11 | C12 | N08 | H121 | 180.0° | 180.0° |
| C11 | C12 | N08 | C04 | 176.0° | 180.0° |
| C11 | C12 | N08 | C09 | 0.9° | 0.0° |
| C12 | C11 | C10 | C09 | 0.3° | 0.0° |
| C12 | C11 | C10 | H101 | 179.6° | 180.0° |
| C10 | C11 | C12 | N08 | 0.3° | 0.0° |
| C11 | C10 | C09 | N08 | 0.9° | 0.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.9° |
| C10 | C11 | C12 | H121 | 179.7° | 180.0° |
| C11 | C10 | C09 | H091 | 179.1° | 180.0° |
| C12 | N08 | C04 | C03 | 44.0° | 130.0° |
| C12 | N08 | C04 | C05 | 129.6° | 50.0° |
| C12 | N08 | C04 | C09 | 174.2° | 180.0° |
| C12 | N08 | C09 | C10 | 1.1° | 0.0° |
| N08 | C12 | C11 | H111 | 179.7° | 179.7° |
| C12 | N08 | C09 | H091 | 178.9° | 180.0° |
| O01 | C02 | C03 | O13 | 175.6° | 180.0° |
| O01 | C02 | C03 | C04 | 9.9° | 0.0° |
| O01 | C02 | C03 | S07 | 167.0° | 179.7° |
| O01 | C02 | O13 | H1 | 0.0° | 0.1° |
| C02 | C03 | C04 | S07 | 177.3° | 179.8° |
| C02 | C03 | C04 | C05 | 178.1° | 180.0° |
| C02 | C03 | C04 | N08 | 7.8° | 0.0° |
| C02 | C03 | S07 | C06 | 176.9° | 179.9° |
| C03 | C02 | O13 | H1 | 175.6° | 180.0° |
| O13 | C02 | C03 | C04 | 174.5° | 180.0° |
| O13 | C02 | C03 | S07 | 8.5° | 0.3° |
| C03 | C04 | C05 | N08 | 174.9° | 180.0° |
| C03 | C04 | C05 | C06 | 1.9° | 0.0° |
| C04 | C03 | S07 | C06 | 0.5° | 0.4° |
| C03 | C04 | N08 | C09 | 141.8° | 50.0° |
| C03 | C04 | C05 | H051 | 178.2° | 180.0° |
| S07 | C03 | C04 | C05 | 0.8° | 0.3° |
| S07 | C03 | C04 | N08 | 174.9° | 179.8° |
| C03 | S07 | C06 | C05 | 1.6° | 0.4° |
| C03 | S07 | C06 | H061 | 178.4° | 179.9° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | S07 | 2.1° | 0.3° |
| C05 | C04 | N08 | C09 | 44.7° | 130.0° |
| C04 | C05 | C06 | H061 | 177.9° | 180.0° |
| N08 | C04 | C05 | C06 | 176.8° | 180.0° |
| C04 | N08 | C09 | C10 | 176.0° | 180.0° |
| C04 | N08 | C12 | H121 | 4.1° | 0.0° |
| N08 | C04 | C05 | H051 | 3.2° | 0.0° |
| C04 | N08 | C09 | H091 | 3.9° | 0.0° |
| C05 | C06 | S07 | H061 | 180.0° | 179.7° |
| S07 | C06 | C05 | H051 | 177.9° | 179.7° |
| N08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C09 | N08 | C12 | H121 | 179.2° | 180.0° |
| N08 | C09 | C10 | H101 | 179.1° | 179.9° |
| C09 | C10 | C11 | H111 | 179.6° | 179.7° |
| H111 | C11 | C12 | H121 | 0.3° | 0.3° |
| H111 | C11 | C10 | H101 | 0.4° | 0.2° |
| H051 | C05 | C06 | H061 | 2.1° | 0.0° |
| H091 | C09 | C10 | H101 | 0.9° | 0.1° |
