NX1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S3 | C1 | sing | 1.76Å | 1.75Å | |
| C1 | C2 | doub | 1.38Å | 1.45Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.32Å | Aromatic |
| C6 | C2 | sing | 1.41Å | 1.44Å | |
| C2 | S5 | sing | 1.76Å | 1.80Å | Aromatic |
| S3 | C7 | sing | 1.81Å | 1.77Å | |
| C4 | C8 | doub | 1.34Å | 1.32Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| S5 | C8 | sing | 1.71Å | 1.78Å | Aromatic |
| O10 | C6 | doub | 1.22Å | 1.25Å | |
| C6 | O9 | sing | 1.35Å | 1.24Å | |
| C11 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C13 | C11 | doub | 1.38Å | 1.45Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | C14 | sing | 1.38Å | 1.44Å | Aromatic |
| BR17 | C14 | sing | 1.89Å | 1.86Å | |
| C16 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| CL18 | C16 | sing | 1.74Å | 1.72Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S3 | C1 | C2 | 127.3° | 123.5° |
| S3 | C1 | C4 | 135.4° | 123.5° |
| C1 | S3 | C7 | 100.0° | 103.0° |
| C2 | C1 | C4 | 97.2° | 112.9° |
| C1 | C2 | C6 | 122.1° | 125.5° |
| C1 | C2 | S5 | 111.4° | 109.0° |
| C1 | C4 | C8 | 142.2° | 115.1° |
| C1 | C4 | H4 | 108.9° | 122.4° |
| C6 | C2 | S5 | 126.5° | 125.5° |
| C2 | C6 | O10 | 120.0° | 120.0° |
| C2 | C6 | O9 | 117.1° | 120.0° |
| C2 | S5 | C8 | 94.3° | 91.7° |
| S3 | C7 | C11 | 106.9° | 109.5° |
| S3 | C7 | H7 | 110.3° | 109.5° |
| S3 | C7 | H7A | 110.3° | 109.4° |
| C8 | C4 | H4 | 108.9° | 122.5° |
| C4 | C8 | S5 | 94.8° | 111.3° |
| C4 | C8 | H8 | 132.6° | 124.3° |
| S5 | C8 | H8 | 132.6° | 124.4° |
| O10 | C6 | O9 | 123.0° | 120.0° |
| C6 | O9 | HO9 | 109.5° | 114.0° |
| C11 | C7 | H7 | 110.3° | 109.4° |
| C11 | C7 | H7A | 110.3° | 109.5° |
| C7 | C11 | C13 | 118.8° | 120.0° |
| C7 | C11 | C12 | 117.0° | 120.0° |
| H7 | C7 | H7A | 108.6° | 109.5° |
| C13 | C11 | C12 | 124.2° | 120.0° |
| C11 | C13 | C15 | 120.2° | 120.0° |
| C11 | C13 | H13 | 119.9° | 120.0° |
| C11 | C12 | C14 | 115.1° | 120.0° |
| C11 | C12 | H12 | 122.5° | 120.0° |
| C14 | C12 | H12 | 122.5° | 120.0° |
| C12 | C14 | C16 | 121.0° | 119.9° |
| C12 | C14 | BR17 | 118.1° | 120.0° |
| C15 | C13 | H13 | 119.9° | 120.0° |
| C13 | C15 | C16 | 115.2° | 120.0° |
| C13 | C15 | H15 | 122.4° | 120.0° |
| C16 | C14 | BR17 | 120.7° | 120.0° |
| C14 | C16 | C15 | 124.3° | 120.0° |
| C14 | C16 | CL18 | 117.0° | 120.0° |
| C16 | C15 | H15 | 122.4° | 120.0° |
| C15 | C16 | CL18 | 118.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S3 | C1 | C2 | C4 | 177.3° | 179.7° |
| S3 | C1 | C2 | C6 | 1.6° | 0.2° |
| S3 | C1 | C2 | S5 | 179.2° | 179.7° |
| S3 | C1 | C4 | C8 | 176.0° | 179.8° |
| S3 | C1 | C4 | H4 | 4.0° | 0.3° |
| C1 | S3 | C7 | C11 | 166.3° | 180.0° |
| C1 | S3 | C7 | H7 | 46.3° | 60.0° |
| C1 | S3 | C7 | H7A | 73.8° | 60.0° |
| C1 | C2 | C6 | S5 | 177.3° | 179.9° |
| C2 | C1 | S3 | C7 | 176.2° | 180.0° |
| C2 | C1 | C4 | C8 | 1.0° | 0.0° |
| C2 | C1 | C4 | H4 | 179.0° | 179.9° |
| C1 | C2 | S5 | C8 | 3.1° | 0.0° |
| C1 | C2 | C6 | O10 | 16.6° | 0.0° |
| C1 | C2 | C6 | O9 | 163.9° | 180.0° |
| C4 | C1 | C2 | C6 | 175.8° | 180.0° |
| C4 | C1 | C2 | S5 | 1.9° | 0.0° |
| C4 | C1 | S3 | C7 | 7.6° | 0.3° |
| C1 | C4 | C8 | H4 | 180.0° | 179.9° |
| C1 | C4 | C8 | S5 | 3.1° | 0.0° |
| C1 | C4 | C8 | H8 | 176.9° | 180.0° |
| C6 | C2 | S5 | C8 | 174.5° | 180.0° |
| C2 | C6 | O10 | O9 | 179.5° | 180.0° |
| C2 | C6 | O9 | HO9 | 179.5° | 180.0° |
| C2 | S5 | C8 | C4 | 2.7° | 0.0° |
| S5 | C2 | C6 | O10 | 166.1° | 180.0° |
| S5 | C2 | C6 | O9 | 13.4° | 0.0° |
| C2 | S5 | C8 | H8 | 177.2° | 180.0° |
| S3 | C7 | C11 | H7 | 120.0° | 120.0° |
| S3 | C7 | C11 | H7A | 120.0° | 120.0° |
| S3 | C7 | H7 | H7A | 121.0° | 120.0° |
| S3 | C7 | C11 | C13 | 87.7° | 90.3° |
| S3 | C7 | C11 | C12 | 91.9° | 90.0° |
| C4 | C8 | S5 | H8 | 180.0° | 180.0° |
| H4 | C4 | C8 | S5 | 176.9° | 179.9° |
| H4 | C4 | C8 | H8 | 3.1° | 0.0° |
| O10 | C6 | O9 | HO9 | 0.0° | 0.1° |
| C11 | C7 | H7 | H7A | 121.0° | 120.0° |
| C7 | C11 | C13 | C12 | 179.6° | 179.7° |
| C7 | C11 | C12 | C14 | 179.8° | 180.0° |
| C7 | C11 | C12 | H12 | 0.2° | 0.1° |
| C7 | C11 | C13 | C15 | 179.5° | 180.0° |
| C7 | C11 | C13 | H13 | 0.5° | 0.0° |
| H7 | C7 | C11 | C13 | 152.3° | 149.7° |
| H7 | C7 | C11 | C12 | 28.0° | 30.0° |
| H7A | C7 | C11 | C13 | 32.3° | 29.7° |
| H7A | C7 | C11 | C12 | 148.1° | 150.0° |
| C13 | C11 | C12 | C14 | 0.2° | 0.3° |
| C13 | C11 | C12 | H12 | 179.8° | 179.8° |
| C11 | C13 | C15 | H13 | 180.0° | 180.0° |
| C11 | C13 | C15 | C16 | 0.8° | 0.0° |
| C11 | C13 | C15 | H15 | 179.2° | 180.0° |
| C11 | C12 | C14 | H12 | 180.0° | 179.9° |
| C12 | C11 | C13 | C15 | 0.1° | 0.2° |
| C12 | C11 | C13 | H13 | 179.9° | 179.8° |
| C11 | C12 | C14 | C16 | 0.2° | 0.0° |
| C11 | C12 | C14 | BR17 | 175.2° | 180.0° |
| C12 | C14 | C16 | BR17 | 174.9° | 180.0° |
| C12 | C14 | C16 | C15 | 1.0° | 0.2° |
| C12 | C14 | C16 | CL18 | 175.1° | 180.0° |
| H12 | C12 | C14 | C16 | 179.7° | 180.0° |
| H12 | C12 | C14 | BR17 | 4.7° | 0.0° |
| C13 | C15 | C16 | C14 | 1.3° | 0.3° |
| C13 | C15 | C16 | H15 | 180.0° | 180.0° |
| C13 | C15 | C16 | CL18 | 174.8° | 180.0° |
| H13 | C13 | C15 | C16 | 179.2° | 180.0° |
| H13 | C13 | C15 | H15 | 0.8° | 0.0° |
| C14 | C16 | C15 | CL18 | 176.1° | 179.7° |
| C14 | C16 | C15 | H15 | 178.7° | 179.8° |
| BR17 | C14 | C16 | C15 | 175.9° | 179.8° |
| BR17 | C14 | C16 | CL18 | 0.3° | 0.0° |
| H15 | C15 | C16 | CL18 | 5.2° | 0.0° |
