NX5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S2 | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C16 | doub | 1.40Å | 1.43Å | Aromatic |
| C1 | C12 | sing | 1.39Å | 1.45Å | Aromatic |
| S2 | C3 | sing | 1.81Å | 1.82Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C7 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.45Å | Aromatic |
| C8 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.43Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | sing | 1.38Å | 1.44Å | Aromatic |
| CL11 | C8 | sing | 1.74Å | 1.73Å | |
| CL10 | C9 | sing | 1.74Å | 1.72Å | |
| C12 | C13 | doub | 1.38Å | 1.44Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.39Å | 1.45Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | doub | 1.38Å | 1.44Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.40Å | 1.44Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | sing | 1.47Å | 1.44Å | |
| O19 | C17 | doub | 1.22Å | 1.24Å | |
| C17 | O18 | sing | 1.35Å | 1.24Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S2 | C1 | C16 | 116.8° | 120.2° |
| S2 | C1 | C12 | 121.8° | 120.2° |
| C1 | S2 | C3 | 104.2° | 100.0° |
| C16 | C1 | C12 | 121.4° | 119.6° |
| C1 | C16 | C15 | 122.0° | 119.6° |
| C1 | C16 | C17 | 119.4° | 120.2° |
| C1 | C12 | C13 | 117.2° | 120.1° |
| C1 | C12 | H12 | 121.4° | 119.9° |
| S2 | C3 | C4 | 109.1° | 109.4° |
| S2 | C3 | H3 | 109.6° | 109.5° |
| S2 | C3 | H3A | 109.6° | 109.5° |
| C4 | C3 | H3 | 109.6° | 109.5° |
| C4 | C3 | H3A | 109.6° | 109.5° |
| C3 | C4 | C7 | 117.6° | 120.0° |
| C3 | C4 | C5 | 118.8° | 120.0° |
| H3 | C3 | H3A | 109.4° | 109.5° |
| C7 | C4 | C5 | 123.6° | 120.0° |
| C4 | C7 | C6 | 121.0° | 120.0° |
| C4 | C7 | H7 | 119.5° | 120.0° |
| C4 | C5 | C8 | 115.3° | 120.0° |
| C4 | C5 | H5 | 122.3° | 120.0° |
| C8 | C5 | H5 | 122.4° | 120.0° |
| C5 | C8 | C9 | 120.7° | 120.0° |
| C5 | C8 | CL11 | 120.5° | 120.0° |
| C9 | C6 | C7 | 114.8° | 120.0° |
| C9 | C6 | H6 | 122.6° | 120.0° |
| C6 | C9 | C8 | 124.6° | 120.0° |
| C6 | C9 | CL10 | 117.4° | 120.1° |
| C7 | C6 | H6 | 122.6° | 120.0° |
| C6 | C7 | H7 | 119.5° | 120.0° |
| C9 | C8 | CL11 | 118.9° | 120.0° |
| C8 | C9 | CL10 | 117.9° | 120.0° |
| C13 | C12 | H12 | 121.4° | 120.0° |
| C12 | C13 | C14 | 120.7° | 120.4° |
| C12 | C13 | H13 | 119.6° | 119.8° |
| C14 | C13 | H13 | 119.6° | 119.8° |
| C13 | C14 | C15 | 122.0° | 120.4° |
| C13 | C14 | H14 | 119.0° | 119.8° |
| C15 | C14 | H14 | 119.0° | 119.8° |
| C14 | C15 | C16 | 116.6° | 119.9° |
| C14 | C15 | H15 | 121.7° | 120.1° |
| C16 | C15 | H15 | 121.7° | 120.0° |
| C15 | C16 | C17 | 118.6° | 120.2° |
| C16 | C17 | O19 | 119.9° | 120.0° |
| C16 | C17 | O18 | 117.5° | 120.0° |
| O19 | C17 | O18 | 122.5° | 120.0° |
| C17 | O18 | HO18 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S2 | C1 | C16 | C12 | 178.0° | 179.7° |
| C1 | S2 | C3 | C4 | 172.3° | 180.0° |
| C1 | S2 | C3 | H3 | 52.3° | 60.0° |
| C1 | S2 | C3 | H3A | 67.7° | 60.0° |
| S2 | C1 | C12 | C13 | 177.6° | 179.7° |
| S2 | C1 | C12 | H12 | 2.4° | 0.3° |
| S2 | C1 | C16 | C15 | 177.8° | 179.7° |
| S2 | C1 | C16 | C17 | 1.4° | 0.2° |
| C16 | C1 | S2 | C3 | 167.5° | 180.0° |
| C16 | C1 | C12 | C13 | 0.2° | 0.0° |
| C16 | C1 | C12 | H12 | 179.8° | 180.0° |
| C1 | C16 | C15 | C14 | 0.3° | 0.0° |
| C1 | C16 | C15 | C17 | 179.2° | 180.0° |
| C1 | C16 | C15 | H15 | 179.7° | 180.0° |
| C1 | C16 | C17 | O19 | 48.3° | 0.1° |
| C1 | C16 | C17 | O18 | 133.4° | 180.0° |
| C12 | C1 | S2 | C3 | 14.5° | 0.3° |
| C1 | C12 | C13 | H12 | 180.0° | 179.9° |
| C1 | C12 | C13 | C14 | 0.4° | 0.0° |
| C1 | C12 | C13 | H13 | 179.6° | 180.0° |
| C12 | C1 | C16 | C15 | 0.2° | 0.0° |
| C12 | C1 | C16 | C17 | 179.3° | 180.0° |
| S2 | C3 | C4 | H3 | 120.0° | 120.0° |
| S2 | C3 | C4 | H3A | 120.0° | 120.0° |
| S2 | C3 | H3 | H3A | 120.1° | 120.0° |
| S2 | C3 | C4 | C7 | 93.0° | 90.3° |
| S2 | C3 | C4 | C5 | 86.2° | 90.0° |
| C4 | C3 | H3 | H3A | 120.1° | 120.0° |
| C3 | C4 | C7 | C5 | 179.1° | 179.6° |
| C3 | C4 | C5 | C8 | 179.4° | 179.9° |
| C3 | C4 | C5 | H5 | 0.6° | 0.1° |
| C3 | C4 | C7 | C6 | 179.3° | 180.0° |
| C3 | C4 | C7 | H7 | 0.7° | 0.1° |
| H3 | C3 | C4 | C7 | 147.0° | 149.7° |
| H3 | C3 | C4 | C5 | 33.8° | 29.9° |
| H3A | C3 | C4 | C7 | 27.0° | 29.6° |
| H3A | C3 | C4 | C5 | 153.8° | 150.0° |
| C7 | C4 | C5 | C8 | 0.3° | 0.3° |
| C7 | C4 | C5 | H5 | 179.7° | 179.7° |
| C4 | C7 | C6 | C9 | 1.1° | 0.1° |
| C4 | C7 | C6 | H7 | 180.0° | 179.9° |
| C4 | C7 | C6 | H6 | 178.8° | 180.0° |
| C4 | C5 | C8 | H5 | 180.0° | 179.9° |
| C5 | C4 | C7 | C6 | 0.2° | 0.3° |
| C5 | C4 | C7 | H7 | 179.8° | 179.7° |
| C4 | C5 | C8 | C9 | 0.9° | 0.0° |
| C4 | C5 | C8 | CL11 | 179.9° | 180.0° |
| C5 | C8 | C9 | C6 | 2.4° | 0.2° |
| C5 | C8 | C9 | CL11 | 179.0° | 180.0° |
| C5 | C8 | C9 | CL10 | 175.1° | 180.0° |
| H5 | C5 | C8 | C9 | 179.1° | 180.0° |
| H5 | C5 | C8 | CL11 | 0.1° | 0.0° |
| C9 | C6 | C7 | H6 | 180.0° | 180.0° |
| C9 | C6 | C7 | H7 | 178.9° | 180.0° |
| C6 | C9 | C8 | CL10 | 177.5° | 179.7° |
| C6 | C9 | C8 | CL11 | 178.6° | 179.8° |
| C7 | C6 | C9 | C8 | 2.5° | 0.2° |
| C7 | C6 | C9 | CL10 | 175.0° | 180.0° |
| H6 | C6 | C7 | H7 | 1.1° | 0.0° |
| H6 | C6 | C9 | C8 | 177.5° | 179.7° |
| H6 | C6 | C9 | CL10 | 5.0° | 0.0° |
| CL11 | C8 | C9 | CL10 | 3.9° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.6° | 0.0° |
| C12 | C13 | C14 | H14 | 179.4° | 180.0° |
| H12 | C12 | C13 | C14 | 179.6° | 180.0° |
| H12 | C12 | C13 | H13 | 0.4° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H15 | 179.5° | 180.0° |
| H13 | C13 | C14 | C15 | 179.5° | 180.0° |
| H13 | C13 | C14 | H14 | 0.6° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 179.5° | 179.9° |
| H14 | C14 | C15 | C16 | 179.5° | 180.0° |
| H14 | C14 | C15 | H15 | 0.5° | 0.1° |
| C15 | C16 | C17 | O19 | 132.5° | 180.0° |
| C15 | C16 | C17 | O18 | 45.8° | 0.0° |
| H15 | C15 | C16 | C17 | 0.5° | 0.0° |
| C16 | C17 | O19 | O18 | 178.2° | 179.9° |
| C16 | C17 | O18 | HO18 | 178.3° | 179.9° |
| O19 | C17 | O18 | HO18 | 0.0° | 0.0° |
