TDB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C7 | sing | 1.78Å | 1.66Å | Aromatic |
| S1 | C14 | sing | 1.78Å | 1.61Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.43Å | |
| C7 | C12 | doub | 1.35Å | 1.43Å | Aromatic |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C8 | H83 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.40Å | 1.45Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | B1 | sing | 1.44Å | 1.48Å | |
| C14 | C2 | sing | 1.39Å | 1.40Å | |
| C2 | N2 | doub | 1.30Å | 1.34Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N2 | N1 | sing | 1.40Å | 1.32Å | |
| N1 | B1 | sing | 1.51Å | 1.43Å | |
| N1 | S15 | sing | 1.66Å | 1.65Å | |
| B1 | O1 | sing | 1.42Å | 1.56Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| S15 | O15 | doub | 1.42Å | 1.46Å | |
| S15 | O16 | doub | 1.42Å | 1.49Å | |
| S15 | C15 | sing | 1.81Å | 1.83Å | |
| C15 | C16 | sing | 1.53Å | 1.42Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.53Å | 1.43Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C17 | H173 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | S1 | C14 | 97.5° | 98.3° |
| S1 | C7 | C8 | 126.7° | 128.6° |
| S1 | C7 | C12 | 111.9° | 102.7° |
| S1 | C14 | C13 | 108.3° | 103.0° |
| S1 | C14 | C2 | 127.7° | 133.5° |
| C8 | C7 | C12 | 121.4° | 128.7° |
| C7 | C8 | H81 | 126.7° | 109.5° |
| C7 | C8 | H82 | 106.2° | 109.5° |
| C7 | C8 | H83 | 106.2° | 109.5° |
| C7 | C12 | C13 | 105.4° | 120.2° |
| C7 | C12 | H12 | 126.7° | 119.9° |
| H81 | C8 | H82 | 106.1° | 109.5° |
| H81 | C8 | H83 | 106.1° | 109.5° |
| H82 | C8 | H83 | 103.3° | 109.4° |
| C13 | C12 | H12 | 128.0° | 119.9° |
| C12 | C13 | C14 | 116.9° | 115.8° |
| C12 | C13 | B1 | 128.5° | 128.2° |
| C14 | C13 | B1 | 114.2° | 116.0° |
| C13 | C14 | C2 | 124.0° | 123.5° |
| C13 | B1 | N1 | 116.1° | 118.1° |
| C13 | B1 | O1 | 100.5° | 121.0° |
| C14 | C2 | N2 | 119.8° | 122.8° |
| C14 | C2 | H2 | 122.2° | 118.6° |
| N2 | C2 | H2 | 118.1° | 118.6° |
| C2 | N2 | N1 | 119.8° | 120.4° |
| N2 | N1 | B1 | 123.6° | 119.2° |
| N2 | N1 | S15 | 108.4° | 120.4° |
| B1 | N1 | S15 | 128.0° | 120.4° |
| N1 | B1 | O1 | 117.8° | 121.0° |
| N1 | S15 | O15 | 101.8° | 102.8° |
| N1 | S15 | O16 | 106.7° | 102.8° |
| N1 | S15 | C15 | 109.2° | 103.2° |
| B1 | O1 | HO1 | 100.5° | 106.9° |
| O15 | S15 | O16 | 129.8° | 122.1° |
| O15 | S15 | C15 | 118.7° | 111.6° |
| O16 | S15 | C15 | 89.5° | 111.7° |
| S15 | C15 | C16 | 134.9° | 109.5° |
| S15 | C15 | H151 | 103.5° | 109.5° |
| S15 | C15 | H152 | 103.5° | 109.5° |
| C16 | C15 | H151 | 103.5° | 109.5° |
| C16 | C15 | H152 | 103.5° | 109.5° |
| C15 | C16 | C17 | 120.2° | 109.5° |
| C15 | C16 | H161 | 108.4° | 109.5° |
| C15 | C16 | H162 | 108.4° | 109.5° |
| H151 | C15 | H152 | 105.2° | 109.4° |
| C17 | C16 | H161 | 108.4° | 109.5° |
| C17 | C16 | H162 | 108.4° | 109.4° |
| C16 | C17 | H171 | 120.2° | 109.5° |
| C16 | C17 | H172 | 108.4° | 109.5° |
| C16 | C17 | H173 | 108.4° | 109.5° |
| H161 | C16 | H162 | 101.5° | 109.4° |
| H171 | C17 | H172 | 108.3° | 109.5° |
| H171 | C17 | H173 | 108.4° | 109.5° |
| H172 | C17 | H173 | 101.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C7 | C8 | C12 | 179.7° | 180.0° |
| S1 | C7 | C8 | H81 | 180.0° | 0.0° |
| S1 | C7 | C8 | H82 | 54.7° | 120.1° |
| S1 | C7 | C8 | H83 | 54.8° | 120.0° |
| S1 | C7 | C12 | C13 | 1.5° | 0.1° |
| S1 | C7 | C12 | H12 | 178.5° | 180.0° |
| C7 | S1 | C14 | C13 | 1.3° | 0.1° |
| C7 | S1 | C14 | C2 | 178.5° | 180.0° |
| C14 | S1 | C7 | C8 | 178.5° | 180.0° |
| C14 | S1 | C7 | C12 | 1.8° | 0.1° |
| S1 | C14 | C13 | C12 | 0.6° | 0.0° |
| S1 | C14 | C13 | C2 | 179.9° | 179.9° |
| S1 | C14 | C13 | B1 | 174.0° | 179.8° |
| S1 | C14 | C2 | N2 | 177.5° | 179.9° |
| S1 | C14 | C2 | H2 | 2.5° | 0.0° |
| C7 | C8 | H81 | H82 | 125.3° | 120.1° |
| C7 | C8 | H81 | H83 | 125.2° | 120.0° |
| C7 | C8 | H82 | H83 | 111.5° | 120.0° |
| C8 | C7 | C12 | C13 | 178.8° | 180.0° |
| C8 | C7 | C12 | H12 | 1.3° | 0.1° |
| C12 | C7 | C8 | H81 | 0.3° | 179.9° |
| C12 | C7 | C8 | H82 | 125.6° | 60.0° |
| C12 | C7 | C8 | H83 | 124.9° | 59.9° |
| C7 | C12 | C13 | H12 | 180.0° | 179.9° |
| C7 | C12 | C13 | C14 | 0.6° | 0.0° |
| C7 | C12 | C13 | B1 | 171.7° | 179.7° |
| H81 | C8 | H82 | H83 | 111.5° | 120.0° |
| C12 | C13 | C14 | B1 | 173.4° | 179.7° |
| C12 | C13 | C14 | C2 | 179.3° | 180.0° |
| C12 | C13 | B1 | N1 | 171.9° | 179.8° |
| C12 | C13 | B1 | O1 | 43.6° | 0.0° |
| H12 | C12 | C13 | C14 | 179.4° | 179.9° |
| H12 | C12 | C13 | B1 | 8.3° | 0.2° |
| C13 | C14 | C2 | N2 | 2.6° | 0.0° |
| C13 | C14 | C2 | H2 | 177.4° | 179.9° |
| C14 | C13 | B1 | N1 | 15.6° | 0.5° |
| C14 | C13 | B1 | O1 | 143.9° | 179.7° |
| B1 | C13 | C14 | C2 | 5.8° | 0.3° |
| C13 | B1 | N1 | N2 | 19.2° | 0.5° |
| C13 | B1 | N1 | O1 | 119.2° | 179.8° |
| C13 | B1 | N1 | S15 | 157.5° | 179.7° |
| C13 | B1 | O1 | HO1 | 180.0° | 0.0° |
| C14 | C2 | N2 | H2 | 180.0° | 179.8° |
| C14 | C2 | N2 | N1 | 0.5° | 0.1° |
| C2 | N2 | N1 | B1 | 10.9° | 0.2° |
| C2 | N2 | N1 | S15 | 166.4° | 179.9° |
| H2 | C2 | N2 | N1 | 179.5° | 180.0° |
| N2 | N1 | B1 | S15 | 176.7° | 179.8° |
| N2 | N1 | B1 | O1 | 138.5° | 179.7° |
| N2 | N1 | S15 | O15 | 50.9° | 26.2° |
| N2 | N1 | S15 | O16 | 171.0° | 153.8° |
| N2 | N1 | S15 | C15 | 75.5° | 90.0° |
| N1 | B1 | O1 | HO1 | 52.9° | 179.8° |
| B1 | N1 | S15 | O15 | 132.0° | 153.5° |
| B1 | N1 | S15 | O16 | 6.2° | 25.9° |
| B1 | N1 | S15 | C15 | 101.7° | 90.3° |
| S15 | N1 | B1 | O1 | 38.3° | 0.0° |
| N1 | S15 | O15 | O16 | 123.8° | 114.2° |
| N1 | S15 | O15 | C15 | 119.8° | 110.0° |
| N1 | S15 | O16 | C15 | 109.9° | 110.0° |
| N1 | S15 | C15 | C16 | 49.0° | 180.0° |
| N1 | S15 | C15 | H151 | 76.3° | 60.0° |
| N1 | S15 | C15 | H152 | 174.2° | 59.9° |
| O15 | S15 | O16 | C15 | 128.2° | 135.8° |
| O15 | S15 | C15 | C16 | 165.0° | 70.3° |
| O15 | S15 | C15 | H151 | 39.7° | 169.7° |
| O15 | S15 | C15 | H152 | 69.8° | 49.8° |
| O16 | S15 | C15 | C16 | 58.5° | 70.3° |
| O16 | S15 | C15 | H151 | 176.2° | 49.8° |
| O16 | S15 | C15 | H152 | 66.7° | 169.7° |
| S15 | C15 | C16 | H151 | 125.3° | 120.0° |
| S15 | C15 | C16 | H152 | 125.2° | 120.1° |
| S15 | C15 | H151 | H152 | 108.3° | 120.0° |
| S15 | C15 | C16 | C17 | 55.7° | 180.0° |
| S15 | C15 | C16 | H161 | 179.0° | 60.0° |
| S15 | C15 | C16 | H162 | 69.6° | 60.0° |
| C16 | C15 | H151 | H152 | 108.2° | 119.9° |
| C15 | C16 | C17 | H161 | 125.3° | 120.1° |
| C15 | C16 | C17 | H162 | 125.3° | 120.0° |
| C15 | C16 | H161 | H162 | 114.0° | 120.0° |
| C15 | C16 | C17 | H171 | 180.0° | 180.0° |
| C15 | C16 | C17 | H172 | 54.8° | 60.0° |
| C15 | C16 | C17 | H173 | 54.7° | 60.0° |
| H151 | C15 | C16 | C17 | 69.6° | 60.0° |
| H151 | C15 | C16 | H161 | 55.7° | 180.0° |
| H151 | C15 | C16 | H162 | 165.2° | 60.0° |
| H152 | C15 | C16 | C17 | 179.1° | 59.9° |
| H152 | C15 | C16 | H161 | 53.8° | 60.1° |
| H152 | C15 | C16 | H162 | 55.7° | 179.9° |
| C17 | C16 | H161 | H162 | 114.0° | 119.9° |
| C16 | C17 | H171 | H172 | 125.2° | 120.0° |
| C16 | C17 | H171 | H173 | 125.3° | 120.0° |
| C16 | C17 | H172 | H173 | 114.0° | 120.0° |
| H161 | C16 | C17 | H171 | 54.8° | 59.9° |
| H161 | C16 | C17 | H172 | 180.0° | 60.1° |
| H161 | C16 | C17 | H173 | 70.6° | 179.9° |
| H162 | C16 | C17 | H171 | 54.7° | 60.0° |
| H162 | C16 | C17 | H172 | 70.5° | 180.0° |
| H162 | C16 | C17 | H173 | 180.0° | 60.0° |
| H171 | C17 | H172 | H173 | 114.1° | 120.0° |
