BTS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.37Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C4 | C3A | sing | 1.41Å | 1.44Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N3 | C2 | doub | 1.31Å | 1.28Å | Aromatic |
| N3 | C3A | sing | 1.35Å | 1.38Å | Aromatic |
| C2 | S1 | sing | 1.79Å | 1.80Å | Aromatic |
| C2 | S2 | sing | 1.76Å | 1.79Å | |
| S1 | C7A | sing | 1.78Å | 1.70Å | Aromatic |
| C7A | C3A | doub | 1.41Å | 1.44Å | Aromatic |
| C7A | C7 | sing | 1.37Å | 1.43Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| S2 | C1 | sing | 1.81Å | 1.82Å | |
| C1 | C8 | sing | 1.53Å | 1.53Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | S3 | sing | 1.81Å | 1.80Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| S3 | O2 | doub | 1.42Å | 1.58Å | |
| S3 | O3 | doub | 1.42Å | 1.59Å | |
| S3 | O4 | sing | 1.52Å | 1.70Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.4° | 121.5° |
| C4 | C5 | H5 | 119.7° | 119.3° |
| C5 | C4 | C3A | 120.0° | 120.8° |
| C5 | C4 | H4 | 119.4° | 119.6° |
| C6 | C5 | H5 | 119.9° | 119.2° |
| C5 | C6 | C7 | 121.1° | 119.3° |
| C5 | C6 | H6 | 119.7° | 120.4° |
| C3A | C4 | H4 | 120.6° | 119.6° |
| C4 | C3A | N3 | 127.4° | 128.1° |
| C4 | C3A | C7A | 118.4° | 116.2° |
| C7 | C6 | H6 | 119.2° | 120.3° |
| C6 | C7 | C7A | 118.3° | 119.6° |
| C6 | C7 | H7 | 120.5° | 120.2° |
| C2 | N3 | C3A | 110.9° | 122.4° |
| N3 | C2 | S1 | 116.0° | 102.3° |
| N3 | C2 | S2 | 121.1° | 128.9° |
| N3 | C3A | C7A | 114.3° | 115.8° |
| S1 | C2 | S2 | 122.9° | 128.8° |
| C2 | S1 | C7A | 88.1° | 97.2° |
| C2 | S2 | C1 | 104.3° | 100.0° |
| S1 | C7A | C3A | 110.7° | 102.3° |
| S1 | C7A | C7 | 127.4° | 135.0° |
| C3A | C7A | C7 | 121.9° | 122.7° |
| C7A | C7 | H7 | 121.2° | 120.2° |
| S2 | C1 | C8 | 110.6° | 109.4° |
| S2 | C1 | H11 | 111.8° | 109.5° |
| S2 | C1 | H12 | 111.8° | 109.4° |
| C8 | C1 | H11 | 111.8° | 109.5° |
| C8 | C1 | H12 | 111.8° | 109.5° |
| C1 | C8 | C9 | 112.1° | 109.4° |
| C1 | C8 | H81 | 111.2° | 109.5° |
| C1 | C8 | H82 | 111.3° | 109.5° |
| H11 | C1 | H12 | 98.6° | 109.5° |
| C9 | C8 | H81 | 111.3° | 109.5° |
| C9 | C8 | H82 | 111.2° | 109.5° |
| C8 | C9 | S3 | 112.3° | 109.5° |
| C8 | C9 | H91 | 111.2° | 109.5° |
| C8 | C9 | H92 | 111.2° | 109.5° |
| H81 | C8 | H82 | 99.1° | 109.4° |
| S3 | C9 | H91 | 111.2° | 109.5° |
| S3 | C9 | H92 | 111.2° | 109.5° |
| C9 | S3 | O2 | 108.1° | 111.6° |
| C9 | S3 | O3 | 109.0° | 111.6° |
| C9 | S3 | O4 | 110.1° | 103.2° |
| H91 | C9 | H92 | 99.1° | 109.4° |
| O2 | S3 | O3 | 109.5° | 122.1° |
| O2 | S3 | O4 | 109.8° | 102.7° |
| O3 | S3 | O4 | 110.2° | 102.7° |
| S3 | O4 | HO4 | 110.1° | 106.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3A | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3A | N3 | 179.9° | 179.7° |
| C5 | C4 | C3A | C7A | 0.1° | 0.0° |
| C6 | C5 | C4 | C3A | 0.1° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C7A | 0.0° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| H5 | C5 | C4 | C3A | 179.9° | 180.0° |
| H5 | C5 | C4 | H4 | 0.0° | 0.1° |
| H5 | C5 | C6 | C7 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C4 | C3A | N3 | C2 | 180.0° | 179.8° |
| C4 | C3A | N3 | C7A | 180.0° | 179.7° |
| C4 | C3A | C7A | S1 | 180.0° | 180.0° |
| C4 | C3A | C7A | C7 | 0.0° | 0.0° |
| H4 | C4 | C3A | N3 | 0.1° | 0.3° |
| H4 | C4 | C3A | C7A | 180.0° | 179.9° |
| C6 | C7 | C7A | S1 | 180.0° | 180.0° |
| C6 | C7 | C7A | C3A | 0.0° | 0.0° |
| C6 | C7 | C7A | H7 | 180.0° | 180.0° |
| H6 | C6 | C7 | C7A | 180.0° | 180.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| N3 | C2 | S1 | S2 | 179.9° | 179.8° |
| N3 | C2 | S1 | C7A | 0.1° | 0.2° |
| C2 | N3 | C3A | C7A | 0.0° | 0.5° |
| N3 | C2 | S2 | C1 | 49.1° | 0.3° |
| C3A | N3 | C2 | S1 | 0.1° | 0.4° |
| C3A | N3 | C2 | S2 | 179.8° | 179.8° |
| N3 | C3A | C7A | S1 | 0.1° | 0.2° |
| N3 | C3A | C7A | C7 | 180.0° | 179.8° |
| C2 | S1 | C7A | C3A | 0.1° | 0.0° |
| C2 | S1 | C7A | C7 | 179.9° | 180.0° |
| S1 | C2 | S2 | C1 | 130.8° | 180.0° |
| S2 | C2 | S1 | C7A | 179.8° | 180.0° |
| C2 | S2 | C1 | C8 | 134.7° | 180.0° |
| C2 | S2 | C1 | H11 | 9.4° | 60.0° |
| C2 | S2 | C1 | H12 | 100.1° | 60.0° |
| S1 | C7A | C3A | C7 | 180.0° | 180.0° |
| S1 | C7A | C7 | H7 | 0.0° | 0.0° |
| C3A | C7A | C7 | H7 | 180.0° | 180.0° |
| S2 | C1 | C8 | H11 | 125.3° | 120.0° |
| S2 | C1 | C8 | H12 | 125.3° | 119.9° |
| S2 | C1 | H11 | H12 | 117.7° | 120.0° |
| S2 | C1 | C8 | C9 | 110.7° | 180.0° |
| S2 | C1 | C8 | H81 | 124.1° | 60.0° |
| S2 | C1 | C8 | H82 | 14.6° | 60.0° |
| C8 | C1 | H11 | H12 | 117.7° | 120.0° |
| C1 | C8 | C9 | H81 | 125.2° | 120.0° |
| C1 | C8 | C9 | H82 | 125.3° | 120.0° |
| C1 | C8 | H81 | H82 | 117.2° | 120.0° |
| C1 | C8 | C9 | S3 | 179.9° | 180.0° |
| C1 | C8 | C9 | H91 | 54.8° | 60.0° |
| C1 | C8 | C9 | H92 | 54.7° | 60.0° |
| H11 | C1 | C8 | C9 | 14.6° | 60.0° |
| H11 | C1 | C8 | H81 | 110.6° | 180.0° |
| H11 | C1 | C8 | H82 | 139.9° | 60.0° |
| H12 | C1 | C8 | C9 | 124.1° | 60.1° |
| H12 | C1 | C8 | H81 | 1.2° | 59.9° |
| H12 | C1 | C8 | H82 | 110.7° | 179.9° |
| C9 | C8 | H81 | H82 | 117.1° | 120.0° |
| C8 | C9 | S3 | H91 | 125.3° | 120.0° |
| C8 | C9 | S3 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H92 | 117.1° | 120.0° |
| C8 | C9 | S3 | O2 | 180.0° | 70.3° |
| C8 | C9 | S3 | O3 | 61.1° | 70.3° |
| C8 | C9 | S3 | O4 | 60.0° | 180.0° |
| H81 | C8 | C9 | S3 | 54.7° | 60.0° |
| H81 | C8 | C9 | H91 | 180.0° | 180.0° |
| H81 | C8 | C9 | H92 | 70.6° | 60.0° |
| H82 | C8 | C9 | S3 | 54.8° | 60.0° |
| H82 | C8 | C9 | H91 | 70.5° | 60.0° |
| H82 | C8 | C9 | H92 | 179.9° | 180.0° |
| S3 | C9 | H91 | H92 | 117.0° | 120.0° |
| C9 | S3 | O2 | O3 | 118.7° | 135.9° |
| C9 | S3 | O2 | O4 | 120.2° | 110.0° |
| C9 | S3 | O3 | O4 | 121.0° | 110.0° |
| C9 | S3 | O4 | HO4 | 180.0° | 180.0° |
| H91 | C9 | S3 | O2 | 54.7° | 169.7° |
| H91 | C9 | S3 | O3 | 173.6° | 49.7° |
| H91 | C9 | S3 | O4 | 65.3° | 60.0° |
| H92 | C9 | S3 | O2 | 54.8° | 49.7° |
| H92 | C9 | S3 | O3 | 64.2° | 169.7° |
| H92 | C9 | S3 | O4 | 174.8° | 60.0° |
| O2 | S3 | O3 | O4 | 120.9° | 114.1° |
| O2 | S3 | O4 | HO4 | 61.0° | 63.8° |
| O3 | S3 | O4 | HO4 | 59.7° | 63.8° |
