7IA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.51Å | |
| S | C | sing | 1.81Å | 1.81Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C3 | N | sing | 1.35Å | 1.38Å | |
| N | C2 | sing | 1.36Å | 1.37Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| O | C1 | doub | 1.21Å | 1.32Å | |
| C2 | S | sing | 1.76Å | 1.75Å | |
| O1 | C1 | sing | 1.34Å | 1.21Å | |
| C5 | N1 | sing | 1.34Å | 1.38Å | |
| N1 | C2 | doub | 1.32Å | 1.31Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | C3 | doub | 1.22Å | 1.24Å | |
| C4 | C3 | sing | 1.40Å | 1.42Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.48Å | 1.47Å | |
| C11 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | S | 113.8° | 109.5° |
| C1 | C | H | 108.4° | 109.5° |
| C1 | C | HA | 108.4° | 109.5° |
| C | C1 | O | 114.0° | 120.0° |
| C | C1 | O1 | 122.4° | 120.0° |
| S | C | H | 108.4° | 109.4° |
| S | C | HA | 108.4° | 109.4° |
| C | S | C2 | 103.4° | 100.0° |
| H | C | HA | 109.5° | 109.5° |
| C3 | N | C2 | 121.9° | 120.2° |
| C3 | N | HN | 119.1° | 119.9° |
| N | C3 | O2 | 119.2° | 120.6° |
| N | C3 | C4 | 115.2° | 118.8° |
| C2 | N | HN | 119.1° | 119.9° |
| N | C2 | S | 116.5° | 119.3° |
| N | C2 | N1 | 123.4° | 121.3° |
| O | C1 | O1 | 123.6° | 120.0° |
| S | C2 | N1 | 120.1° | 119.4° |
| C1 | O1 | HO1 | 109.5° | 117.0° |
| C5 | N1 | C2 | 117.4° | 121.2° |
| N1 | C5 | C4 | 122.2° | 119.7° |
| N1 | C5 | C6 | 115.9° | 120.1° |
| O2 | C3 | C4 | 125.6° | 120.6° |
| C3 | C4 | C5 | 119.9° | 118.7° |
| C3 | C4 | H4 | 120.1° | 120.7° |
| C5 | C4 | H4 | 120.0° | 120.6° |
| C4 | C5 | C6 | 121.9° | 120.1° |
| C5 | C6 | C11 | 120.6° | 120.1° |
| C5 | C6 | C7 | 120.9° | 120.1° |
| C11 | C6 | C7 | 118.5° | 119.7° |
| C6 | C11 | C10 | 120.3° | 119.9° |
| C6 | C11 | H11 | 119.9° | 120.1° |
| C6 | C7 | C8 | 120.6° | 119.9° |
| C6 | C7 | H7 | 119.7° | 120.0° |
| C8 | C7 | H7 | 119.7° | 120.1° |
| C7 | C8 | C9 | 120.5° | 120.1° |
| C7 | C8 | H8 | 119.8° | 119.9° |
| C9 | C8 | H8 | 119.7° | 120.0° |
| C8 | C9 | C10 | 119.4° | 120.3° |
| C8 | C9 | H9 | 120.3° | 119.8° |
| C10 | C9 | H9 | 120.3° | 119.9° |
| C9 | C10 | C11 | 120.7° | 120.2° |
| C9 | C10 | H10 | 119.6° | 119.9° |
| C11 | C10 | H10 | 119.6° | 119.9° |
| C10 | C11 | H11 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | S | H | 120.6° | 120.0° |
| C1 | C | S | HA | 120.6° | 120.0° |
| C1 | C | H | HA | 118.0° | 120.0° |
| C | C1 | O | O1 | 178.6° | 179.9° |
| C1 | C | S | C2 | 63.4° | 180.0° |
| C | C1 | O1 | HO1 | 178.5° | 180.0° |
| S | C | H | HA | 118.0° | 119.9° |
| C | S | C2 | N | 177.1° | 180.0° |
| S | C | C1 | O | 159.6° | 0.1° |
| S | C | C1 | O1 | 19.1° | 180.0° |
| C | S | C2 | N1 | 1.8° | 0.0° |
| H | C | C1 | O | 38.9° | 119.9° |
| H | C | S | C2 | 57.2° | 60.0° |
| H | C | C1 | O1 | 139.7° | 60.0° |
| HA | C | C1 | O | 79.8° | 120.0° |
| HA | C | S | C2 | 176.0° | 60.0° |
| HA | C | C1 | O1 | 101.5° | 60.1° |
| C3 | N | C2 | HN | 180.0° | 179.7° |
| C3 | N | C2 | S | 178.7° | 179.7° |
| C3 | N | C2 | N1 | 0.2° | 0.3° |
| N | C3 | O2 | C4 | 179.5° | 180.0° |
| N | C3 | C4 | C5 | 0.1° | 0.0° |
| N | C3 | C4 | H4 | 179.9° | 180.0° |
| N | C2 | S | N1 | 178.9° | 180.0° |
| N | C2 | N1 | C5 | 0.8° | 0.5° |
| C2 | N | C3 | O2 | 179.8° | 180.0° |
| C2 | N | C3 | C4 | 0.3° | 0.0° |
| HN | N | C2 | S | 1.3° | 0.0° |
| HN | N | C2 | N1 | 179.9° | 179.9° |
| HN | N | C3 | O2 | 0.2° | 0.3° |
| HN | N | C3 | C4 | 179.7° | 179.7° |
| O | C1 | O1 | HO1 | 0.0° | 0.1° |
| S | C2 | N1 | C5 | 178.0° | 179.5° |
| N1 | C5 | C4 | C3 | 0.5° | 0.3° |
| N1 | C5 | C4 | C6 | 178.7° | 179.7° |
| N1 | C5 | C4 | H4 | 179.4° | 179.8° |
| N1 | C5 | C6 | C11 | 157.4° | 180.0° |
| N1 | C5 | C6 | C7 | 21.8° | 0.3° |
| C2 | N1 | C5 | C4 | 1.0° | 0.5° |
| C2 | N1 | C5 | C6 | 177.7° | 179.7° |
| O2 | C3 | C4 | C5 | 179.6° | 180.0° |
| O2 | C3 | C4 | H4 | 0.4° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 178.1° | 180.0° |
| C4 | C5 | C6 | C11 | 21.4° | 0.2° |
| C4 | C5 | C6 | C7 | 159.5° | 180.0° |
| H4 | C4 | C5 | C6 | 1.9° | 0.0° |
| C5 | C6 | C11 | C7 | 179.2° | 179.8° |
| C5 | C6 | C7 | C8 | 178.6° | 180.0° |
| C5 | C6 | C7 | H7 | 1.4° | 0.0° |
| C5 | C6 | C11 | C10 | 178.9° | 179.7° |
| C5 | C6 | C11 | H11 | 1.1° | 0.2° |
| C11 | C6 | C7 | C8 | 0.6° | 0.3° |
| C11 | C6 | C7 | H7 | 179.4° | 179.8° |
| C6 | C11 | C10 | C9 | 0.2° | 0.5° |
| C6 | C11 | C10 | H11 | 180.0° | 179.5° |
| C6 | C11 | C10 | H10 | 179.8° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C6 | C7 | C8 | H8 | 179.7° | 180.0° |
| C7 | C6 | C11 | C10 | 0.3° | 0.5° |
| C7 | C6 | C11 | H11 | 179.7° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| H7 | C7 | C8 | C9 | 179.7° | 180.0° |
| H7 | C7 | C8 | H8 | 0.3° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.3° |
| C8 | C9 | C10 | H10 | 179.5° | 180.0° |
| H8 | C8 | C9 | C10 | 179.8° | 180.0° |
| H8 | C8 | C9 | H9 | 0.2° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| H9 | C9 | C10 | C11 | 179.5° | 179.8° |
| H9 | C9 | C10 | H10 | 0.5° | 0.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.2° |
