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 | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.61Å | |
| S1 | O1 | doub | 1.42Å | 1.47Å | Aromatic |
| S1 | O2 | doub | 1.42Å | 1.48Å | |
| S1 | N1 | sing | 1.66Å | 1.50Å | Aromatic |
| N1 | C7 | sing | 1.39Å | 1.36Å | |
| C7 | S2 | sing | 1.76Å | 1.71Å | |
| C7 | N2 | doub | 1.30Å | 1.35Å | |
| S2 | C8 | sing | 1.76Å | 1.72Å | |
| N2 | N3 | sing | 1.26Å | 1.42Å | |
| N3 | C8 | doub | 1.29Å | 1.35Å | |
| C8 | S3 | sing | 1.76Å | 1.66Å | |
| S3 | O3 | doub | 1.42Å | 1.43Å | Aromatic |
| S3 | O4 | doub | 1.42Å | 1.41Å | Aromatic |
| S3 | N4 | sing | 1.66Å | 1.60Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | Aromatic |
| 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 | 118.8° | 120.0° |
| C1 | C2 | C3 | 119.2° | 120.0° |
| C2 | C1 | H1 | 120.6° | 120.0° |
| C1 | C2 | H2 | 120.4° | 120.0° |
| C1 | C6 | C5 | 122.3° | 120.0° |
| C1 | C6 | S1 | 117.7° | 120.0° |
| C6 | C1 | H1 | 120.6° | 120.0° |
| C2 | C3 | C4 | 121.7° | 120.0° |
| C3 | C2 | H2 | 120.4° | 120.0° |
| C2 | C3 | H3 | 119.2° | 120.0° |
| C3 | C4 | C5 | 119.1° | 120.0° |
| C4 | C3 | H3 | 119.1° | 120.0° |
| C3 | C4 | H4 | 120.5° | 120.0° |
| C4 | C5 | C6 | 118.9° | 120.0° |
| C5 | C4 | H4 | 120.4° | 120.1° |
| C4 | C5 | H5 | 120.5° | 119.9° |
| C5 | C6 | S1 | 120.0° | 120.0° |
| C6 | C5 | H5 | 120.5° | 120.0° |
| C6 | S1 | O1 | 104.6° | 106.4° |
| C6 | S1 | O2 | 108.2° | 106.4° |
| C6 | S1 | N1 | 106.2° | 107.2° |
| O1 | S1 | O2 | 110.5° | 123.1° |
| O1 | S1 | N1 | 117.4° | 106.4° |
| O2 | S1 | N1 | 109.4° | 106.4° |
| S1 | N1 | C7 | 128.7° | 120.0° |
| S1 | N1 | HN1 | 103.5° | 120.0° |
| N1 | C7 | S2 | 122.9° | 126.2° |
| N1 | C7 | N2 | 124.8° | 126.2° |
| C7 | N1 | HN1 | 103.5° | 120.0° |
| S2 | C7 | N2 | 112.3° | 107.7° |
| C7 | S2 | C8 | 90.9° | 88.9° |
| C7 | N2 | N3 | 112.5° | 117.6° |
| S2 | C8 | N3 | 112.4° | 107.8° |
| S2 | C8 | S3 | 122.0° | 126.1° |
| N2 | N3 | C8 | 112.0° | 118.0° |
| N3 | C8 | S3 | 124.7° | 126.1° |
| C8 | S3 | O3 | 106.4° | 106.4° |
| C8 | S3 | O4 | 109.8° | 106.4° |
| C8 | S3 | N4 | 108.1° | 107.2° |
| O3 | S3 | O4 | 112.9° | 123.1° |
| O3 | S3 | N4 | 108.5° | 106.4° |
| O4 | S3 | N4 | 111.0° | 106.4° |
| S3 | N4 | HN4 | 109.5° | 120.0° |
| S3 | N4 | HN4A | 109.4° | 120.0° |
| HN4 | N4 | HN4A | 109.5° | 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 | 0.7° | 0.1° |
| C2 | C1 | C6 | C5 | 1.0° | 0.1° |
| C2 | C1 | C6 | S1 | 179.7° | 180.0° |
| C1 | C2 | C3 | H3 | 179.3° | 179.9° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.1° |
| C1 | C6 | C5 | S1 | 178.7° | 179.9° |
| C1 | C6 | S1 | O1 | 28.9° | 156.4° |
| C1 | C6 | S1 | O2 | 146.7° | 23.5° |
| C1 | C6 | S1 | N1 | 95.9° | 90.0° |
| C6 | C1 | C2 | H2 | 179.6° | 179.9° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C3 | C2 | C1 | H1 | 179.6° | 179.7° |
| C2 | C3 | C4 | H4 | 178.8° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C4 | C3 | C2 | H2 | 179.3° | 179.9° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | S1 | 179.1° | 180.0° |
| C5 | C4 | C3 | H3 | 178.8° | 180.0° |
| C5 | C6 | S1 | O1 | 149.9° | 23.5° |
| C5 | C6 | S1 | O2 | 32.0° | 156.4° |
| C5 | C6 | S1 | N1 | 85.4° | 90.1° |
| C5 | C6 | C1 | H1 | 179.0° | 179.6° |
| C6 | C5 | C4 | H4 | 179.4° | 179.9° |
| C6 | S1 | O1 | O2 | 116.3° | 123.0° |
| C6 | S1 | O1 | N1 | 117.3° | 114.1° |
| C6 | S1 | O2 | N1 | 115.3° | 114.1° |
| C6 | S1 | N1 | C7 | 99.6° | 65.0° |
| S1 | C6 | C1 | H1 | 0.3° | 0.3° |
| S1 | C6 | C5 | H5 | 0.9° | 0.1° |
| C6 | S1 | N1 | HN1 | 140.4° | 115.0° |
| O1 | S1 | O2 | N1 | 130.7° | 122.9° |
| O1 | S1 | N1 | C7 | 16.9° | 48.5° |
| O1 | S1 | N1 | HN1 | 103.1° | 131.4° |
| O2 | S1 | N1 | C7 | 143.8° | 178.6° |
| O2 | S1 | N1 | HN1 | 23.8° | 1.5° |
| S1 | N1 | C7 | HN1 | 120.0° | 180.0° |
| S1 | N1 | C7 | S2 | 30.5° | 180.0° |
| S1 | N1 | C7 | N2 | 150.8° | 0.4° |
| N1 | C7 | S2 | N2 | 178.8° | 179.7° |
| N1 | C7 | S2 | C8 | 178.8° | 180.0° |
| N1 | C7 | N2 | N3 | 179.2° | 180.0° |
| S2 | C7 | N2 | N3 | 0.4° | 0.3° |
| C7 | S2 | C8 | N3 | 0.4° | 0.2° |
| C7 | S2 | C8 | S3 | 169.0° | 180.0° |
| S2 | C7 | N1 | HN1 | 89.5° | 0.0° |
| N2 | C7 | S2 | C8 | 0.0° | 0.3° |
| C7 | N2 | N3 | C8 | 0.7° | 0.1° |
| N2 | C7 | N1 | HN1 | 89.1° | 179.7° |
| S2 | C8 | N3 | N2 | 0.7° | 0.1° |
| S2 | C8 | N3 | S3 | 169.1° | 179.7° |
| S2 | C8 | S3 | O3 | 105.1° | 66.5° |
| S2 | C8 | S3 | O4 | 17.4° | 66.4° |
| S2 | C8 | S3 | N4 | 138.6° | 180.0° |
| N2 | N3 | C8 | S3 | 168.4° | 179.9° |
| N3 | C8 | S3 | O3 | 86.8° | 113.8° |
| N3 | C8 | S3 | O4 | 150.7° | 113.3° |
| N3 | C8 | S3 | N4 | 29.5° | 0.3° |
| C8 | S3 | O3 | O4 | 120.5° | 123.0° |
| C8 | S3 | O3 | N4 | 116.0° | 114.1° |
| C8 | S3 | O4 | N4 | 119.4° | 114.1° |
| C8 | S3 | N4 | HN4 | 35.0° | 0.0° |
| C8 | S3 | N4 | HN4A | 85.1° | 180.0° |
| O3 | S3 | O4 | N4 | 122.0° | 122.9° |
| O3 | S3 | N4 | HN4 | 149.9° | 113.6° |
| O3 | S3 | N4 | HN4A | 29.9° | 66.5° |
| O4 | S3 | N4 | HN4 | 85.5° | 113.5° |
| O4 | S3 | N4 | HN4A | 154.5° | 66.4° |
| S3 | N4 | HN4 | HN4A | 120.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.4° |
| H2 | C2 | C3 | H3 | 0.7° | 0.0° |
| H3 | C3 | C4 | H4 | 1.2° | 0.0° |
| H4 | C4 | C5 | H5 | 0.6° | 0.0° |
