D8W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.61Å | |
| S1 | O1 | doub | 1.42Å | 1.45Å | |
| S1 | O2 | doub | 1.42Å | 1.49Å | |
| S1 | N1 | sing | 1.66Å | 1.51Å | |
| N1 | C7 | sing | 1.39Å | 1.36Å | |
| C7 | S2 | sing | 1.76Å | 1.71Å | Aromatic |
| C7 | N2 | doub | 1.30Å | 1.35Å | Aromatic |
| S2 | C8 | sing | 1.76Å | 1.73Å | Aromatic |
| N2 | N3 | sing | 1.26Å | 1.42Å | Aromatic |
| N3 | C8 | doub | 1.29Å | 1.34Å | Aromatic |
| C8 | S3 | sing | 1.76Å | 1.67Å | |
| S3 | O3 | doub | 1.42Å | 1.43Å | |
| S3 | O4 | doub | 1.42Å | 1.41Å | |
| S3 | N4 | sing | 1.66Å | 1.58Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N4 | HN4A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.1° | 120.0° |
| C1 | C2 | C3 | 118.4° | 120.0° |
| C2 | C1 | H1 | 120.5° | 120.0° |
| C1 | C2 | H2 | 120.8° | 120.0° |
| C1 | C6 | C5 | 123.1° | 120.0° |
| C1 | C6 | S1 | 117.9° | 120.0° |
| C6 | C1 | H1 | 120.4° | 120.0° |
| C2 | C3 | C4 | 122.2° | 120.0° |
| C3 | C2 | H2 | 120.8° | 120.0° |
| C2 | C3 | H3 | 118.9° | 120.0° |
| C3 | C4 | C5 | 119.4° | 120.0° |
| C4 | C3 | H3 | 118.9° | 120.0° |
| C3 | C4 | H4 | 120.3° | 120.0° |
| C4 | C5 | C6 | 117.8° | 120.0° |
| C5 | C4 | H4 | 120.3° | 120.1° |
| C4 | C5 | H5 | 121.1° | 119.9° |
| C5 | C6 | S1 | 118.9° | 120.0° |
| C6 | C5 | H5 | 121.1° | 120.0° |
| C6 | S1 | O1 | 105.1° | 106.4° |
| C6 | S1 | O2 | 109.5° | 106.4° |
| C6 | S1 | N1 | 104.5° | 107.2° |
| O1 | S1 | O2 | 109.8° | 123.1° |
| O1 | S1 | N1 | 119.1° | 106.4° |
| O2 | S1 | N1 | 108.4° | 106.4° |
| S1 | N1 | C7 | 128.0° | 120.0° |
| S1 | N1 | HN1 | 103.7° | 120.0° |
| N1 | C7 | S2 | 123.8° | 126.2° |
| N1 | C7 | N2 | 123.3° | 126.2° |
| C7 | N1 | HN1 | 103.7° | 120.0° |
| S2 | C7 | N2 | 112.9° | 107.7° |
| C7 | S2 | C8 | 90.8° | 88.9° |
| C7 | N2 | N3 | 111.4° | 117.6° |
| S2 | C8 | N3 | 111.4° | 107.8° |
| S2 | C8 | S3 | 122.8° | 126.1° |
| N2 | N3 | C8 | 113.5° | 118.0° |
| N3 | C8 | S3 | 124.8° | 126.1° |
| C8 | S3 | O3 | 106.5° | 106.4° |
| C8 | S3 | O4 | 106.8° | 106.4° |
| C8 | S3 | N4 | 108.0° | 107.2° |
| O3 | S3 | O4 | 112.1° | 123.1° |
| O3 | S3 | N4 | 110.0° | 106.4° |
| O4 | S3 | N4 | 113.1° | 106.4° |
| S3 | N4 | HN4 | 109.5° | 120.0° |
| S3 | N4 | HN4A | 109.5° | 120.0° |
| HN4 | N4 | HN4A | 109.4° | 120.0° |
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 | 0.6° | 0.1° |
| C2 | C1 | C6 | C5 | 2.4° | 0.1° |
| C2 | C1 | C6 | S1 | 178.4° | 180.0° |
| C1 | C2 | C3 | H3 | 179.4° | 179.9° |
| C6 | C1 | C2 | C3 | 1.1° | 0.0° |
| C1 | C6 | C5 | C4 | 1.8° | 0.1° |
| C1 | C6 | C5 | S1 | 176.0° | 179.9° |
| C1 | C6 | S1 | O1 | 27.2° | 156.4° |
| C1 | C6 | S1 | O2 | 145.1° | 23.5° |
| C1 | C6 | S1 | N1 | 99.0° | 90.0° |
| C6 | C1 | C2 | H2 | 178.9° | 179.9° |
| C1 | C6 | C5 | H5 | 178.2° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C3 | C2 | C1 | H1 | 178.9° | 179.7° |
| C2 | C3 | C4 | H4 | 178.8° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C4 | C3 | C2 | H2 | 179.4° | 179.9° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | S1 | 177.8° | 180.0° |
| C5 | C4 | C3 | H3 | 178.8° | 180.0° |
| C5 | C6 | S1 | O1 | 149.1° | 23.5° |
| C5 | C6 | S1 | O2 | 31.2° | 156.4° |
| C5 | C6 | S1 | N1 | 84.8° | 90.1° |
| C5 | C6 | C1 | H1 | 177.7° | 179.6° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C6 | S1 | O1 | O2 | 117.7° | 123.0° |
| C6 | S1 | O1 | N1 | 116.6° | 114.1° |
| C6 | S1 | O2 | N1 | 113.5° | 114.1° |
| C6 | S1 | N1 | C7 | 101.5° | 65.0° |
| S1 | C6 | C1 | H1 | 1.6° | 0.3° |
| S1 | C6 | C5 | H5 | 2.2° | 0.1° |
| C6 | S1 | N1 | HN1 | 138.5° | 115.0° |
| O1 | S1 | O2 | N1 | 131.6° | 122.9° |
| O1 | S1 | N1 | C7 | 15.3° | 48.5° |
| O1 | S1 | N1 | HN1 | 104.7° | 131.4° |
| O2 | S1 | N1 | C7 | 141.8° | 178.6° |
| O2 | S1 | N1 | HN1 | 21.8° | 1.5° |
| S1 | N1 | C7 | HN1 | 120.0° | 180.0° |
| S1 | N1 | C7 | S2 | 23.9° | 180.0° |
| S1 | N1 | C7 | N2 | 156.4° | 0.4° |
| N1 | C7 | S2 | N2 | 179.7° | 179.7° |
| N1 | C7 | S2 | C8 | 179.8° | 180.0° |
| N1 | C7 | N2 | N3 | 179.5° | 180.0° |
| S2 | C7 | N2 | N3 | 0.7° | 0.3° |
| C7 | S2 | C8 | N3 | 0.1° | 0.2° |
| C7 | S2 | C8 | S3 | 169.3° | 180.0° |
| S2 | C7 | N1 | HN1 | 96.1° | 0.0° |
| N2 | C7 | S2 | C8 | 0.5° | 0.3° |
| C7 | N2 | N3 | C8 | 0.7° | 0.1° |
| N2 | C7 | N1 | HN1 | 83.6° | 179.7° |
| S2 | C8 | N3 | N2 | 0.3° | 0.1° |
| S2 | C8 | N3 | S3 | 168.9° | 179.7° |
| S2 | C8 | S3 | O3 | 94.3° | 66.5° |
| S2 | C8 | S3 | O4 | 25.6° | 66.4° |
| S2 | C8 | S3 | N4 | 147.6° | 180.0° |
| N2 | N3 | C8 | S3 | 168.6° | 179.9° |
| N3 | C8 | S3 | O3 | 97.9° | 113.8° |
| N3 | C8 | S3 | O4 | 142.1° | 113.3° |
| N3 | C8 | S3 | N4 | 20.2° | 0.3° |
| C8 | S3 | O3 | O4 | 116.5° | 123.0° |
| C8 | S3 | O3 | N4 | 116.8° | 114.1° |
| C8 | S3 | O4 | N4 | 118.7° | 114.1° |
| C8 | S3 | N4 | HN4 | 32.7° | 0.0° |
| C8 | S3 | N4 | HN4A | 87.3° | 180.0° |
| O3 | S3 | O4 | N4 | 125.1° | 122.9° |
| O3 | S3 | N4 | HN4 | 148.5° | 113.6° |
| O3 | S3 | N4 | HN4A | 28.5° | 66.5° |
| O4 | S3 | N4 | HN4 | 85.3° | 113.5° |
| O4 | S3 | N4 | HN4A | 154.7° | 66.4° |
| S3 | N4 | HN4 | HN4A | 120.0° | 180.0° |
| H1 | C1 | C2 | H2 | 1.1° | 0.4° |
| H2 | C2 | C3 | H3 | 0.6° | 0.0° |
| H3 | C3 | C4 | H4 | 1.2° | 0.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
