NXN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | N1 | sing | 1.35Å | 1.34Å | |
| C12 | C9 | sing | 1.51Å | 1.51Å | |
| N1 | C14 | sing | 1.46Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.02Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | S19 | sing | 1.81Å | 1.80Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| S19 | H19 | sing | 1.34Å | 0.95Å | |
| C9 | O18 | sing | 1.43Å | 1.43Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| O18 | C10 | sing | 1.36Å | 1.38Å | |
| C10 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C8 | CL4 | sing | 1.74Å | 1.78Å | |
| C8 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C16 | CL3 | sing | 1.74Å | 1.77Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C12 | N1 | 124.1° | 120.0° |
| O17 | C12 | C9 | 120.2° | 119.9° |
| N1 | C12 | C9 | 115.6° | 120.0° |
| C12 | N1 | C14 | 124.4° | 120.0° |
| C12 | N1 | H1 | 113.4° | 120.0° |
| C12 | C9 | O18 | 106.7° | 109.5° |
| C12 | C9 | H91 | 113.3° | 109.4° |
| C12 | C9 | H92 | 113.3° | 109.5° |
| C14 | N1 | H1 | 122.2° | 120.0° |
| N1 | C14 | C15 | 110.8° | 109.5° |
| N1 | C14 | H141 | 111.7° | 109.5° |
| N1 | C14 | H142 | 111.7° | 109.5° |
| C15 | C14 | H141 | 111.7° | 109.5° |
| C15 | C14 | H142 | 111.7° | 109.4° |
| C14 | C15 | S19 | 108.2° | 109.5° |
| C14 | C15 | H151 | 112.7° | 109.5° |
| C14 | C15 | H152 | 112.7° | 109.5° |
| H141 | C14 | H142 | 98.7° | 109.4° |
| S19 | C15 | H151 | 112.7° | 109.5° |
| S19 | C15 | H152 | 112.7° | 109.5° |
| C15 | S19 | H19 | 108.2° | 100.0° |
| H151 | C15 | H152 | 97.7° | 109.5° |
| O18 | C9 | H91 | 113.2° | 109.5° |
| O18 | C9 | H92 | 113.3° | 109.5° |
| C9 | O18 | C10 | 125.6° | 106.8° |
| H91 | C9 | H92 | 97.2° | 109.4° |
| O18 | C10 | C6 | 122.3° | 120.1° |
| O18 | C10 | C8 | 118.1° | 120.0° |
| C6 | C10 | C8 | 119.5° | 119.9° |
| C10 | C6 | C5 | 119.9° | 120.0° |
| C10 | C6 | H6 | 120.2° | 120.0° |
| C10 | C8 | CL4 | 120.8° | 120.0° |
| C10 | C8 | C11 | 121.0° | 119.9° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C6 | C5 | C16 | 118.9° | 120.0° |
| C6 | C5 | H5 | 120.8° | 120.0° |
| C16 | C5 | H5 | 120.3° | 120.0° |
| C5 | C16 | C11 | 121.9° | 120.1° |
| C5 | C16 | CL3 | 120.4° | 120.0° |
| CL4 | C8 | C11 | 118.2° | 120.0° |
| C8 | C11 | C16 | 118.7° | 120.0° |
| C8 | C11 | H11 | 120.6° | 120.0° |
| C16 | C11 | H11 | 120.6° | 120.0° |
| C11 | C16 | CL3 | 117.7° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C12 | N1 | C9 | 179.6° | 180.0° |
| O17 | C12 | N1 | C14 | 15.7° | 0.0° |
| O17 | C12 | N1 | H1 | 164.2° | 180.0° |
| O17 | C12 | C9 | O18 | 147.8° | 0.1° |
| O17 | C12 | C9 | H91 | 22.6° | 120.1° |
| O17 | C12 | C9 | H92 | 86.9° | 120.0° |
| C12 | N1 | C14 | H1 | 180.0° | 180.0° |
| C12 | N1 | C14 | C15 | 164.2° | 180.0° |
| C12 | N1 | C14 | H141 | 39.0° | 60.0° |
| C12 | N1 | C14 | H142 | 70.5° | 60.0° |
| N1 | C12 | C9 | O18 | 31.8° | 180.0° |
| N1 | C12 | C9 | H91 | 157.0° | 60.0° |
| N1 | C12 | C9 | H92 | 93.5° | 60.0° |
| C9 | C12 | N1 | C14 | 163.9° | 180.0° |
| C9 | C12 | N1 | H1 | 16.1° | 0.0° |
| C12 | C9 | O18 | H91 | 125.3° | 120.0° |
| C12 | C9 | O18 | H92 | 125.3° | 120.0° |
| C12 | C9 | H91 | H92 | 119.2° | 119.9° |
| C12 | C9 | O18 | C10 | 170.8° | 180.0° |
| N1 | C14 | C15 | H141 | 125.3° | 120.1° |
| N1 | C14 | C15 | H142 | 125.3° | 120.0° |
| N1 | C14 | H141 | H142 | 117.6° | 120.0° |
| N1 | C14 | C15 | S19 | 92.5° | 180.0° |
| N1 | C14 | C15 | H151 | 32.7° | 59.9° |
| N1 | C14 | C15 | H152 | 142.2° | 60.1° |
| H1 | N1 | C14 | C15 | 15.7° | 0.0° |
| H1 | N1 | C14 | H141 | 141.0° | 120.0° |
| H1 | N1 | C14 | H142 | 109.5° | 120.0° |
| C15 | C14 | H141 | H142 | 117.6° | 119.9° |
| C14 | C15 | S19 | H151 | 125.3° | 120.0° |
| C14 | C15 | S19 | H152 | 125.3° | 120.0° |
| C14 | C15 | H151 | H152 | 118.6° | 120.0° |
| C14 | C15 | S19 | H19 | 180.0° | 180.0° |
| H141 | C14 | C15 | S19 | 142.2° | 59.9° |
| H141 | C14 | C15 | H151 | 92.6° | 180.0° |
| H141 | C14 | C15 | H152 | 16.9° | 60.0° |
| H142 | C14 | C15 | S19 | 32.7° | 60.0° |
| H142 | C14 | C15 | H151 | 158.0° | 60.0° |
| H142 | C14 | C15 | H152 | 92.6° | 180.0° |
| S19 | C15 | H151 | H152 | 118.6° | 120.0° |
| H151 | C15 | S19 | H19 | 54.7° | 60.0° |
| H152 | C15 | S19 | H19 | 54.7° | 60.0° |
| O18 | C9 | H91 | H92 | 119.2° | 120.0° |
| C9 | O18 | C10 | C6 | 1.0° | 0.1° |
| C9 | O18 | C10 | C8 | 179.1° | 179.7° |
| H91 | C9 | O18 | C10 | 64.0° | 60.0° |
| H92 | C9 | O18 | C10 | 45.5° | 60.0° |
| O18 | C10 | C6 | C8 | 180.0° | 179.8° |
| O18 | C10 | C6 | C5 | 179.9° | 180.0° |
| O18 | C10 | C6 | H6 | 0.1° | 0.0° |
| O18 | C10 | C8 | CL4 | 0.1° | 0.2° |
| O18 | C10 | C8 | C11 | 179.8° | 179.8° |
| C10 | C6 | C5 | H6 | 180.0° | 180.0° |
| C10 | C6 | C5 | C16 | 0.2° | 0.0° |
| C10 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C10 | C8 | CL4 | 179.9° | 180.0° |
| C6 | C10 | C8 | C11 | 0.2° | 0.4° |
| C8 | C10 | C6 | C5 | 0.1° | 0.2° |
| C8 | C10 | C6 | H6 | 179.9° | 179.8° |
| C10 | C8 | CL4 | C11 | 179.9° | 179.5° |
| C10 | C8 | C11 | C16 | 0.3° | 0.4° |
| C10 | C8 | C11 | H11 | 179.7° | 179.7° |
| C6 | C5 | C16 | H5 | 180.0° | 179.9° |
| C6 | C5 | C16 | C11 | 0.3° | 0.0° |
| C6 | C5 | C16 | CL3 | 179.9° | 180.0° |
| H6 | C6 | C5 | C16 | 179.8° | 180.0° |
| H6 | C6 | C5 | H5 | 0.2° | 0.1° |
| C5 | C16 | C11 | C8 | 0.4° | 0.2° |
| C5 | C16 | C11 | CL3 | 179.6° | 180.0° |
| C5 | C16 | C11 | H11 | 179.6° | 179.9° |
| H5 | C5 | C16 | C11 | 179.7° | 180.0° |
| H5 | C5 | C16 | CL3 | 0.1° | 0.1° |
| CL4 | C8 | C11 | C16 | 179.8° | 180.0° |
| CL4 | C8 | C11 | H11 | 0.2° | 0.2° |
| C8 | C11 | C16 | H11 | 180.0° | 179.8° |
| C8 | C11 | C16 | CL3 | 180.0° | 179.8° |
| H11 | C11 | C16 | CL3 | 0.0° | 0.0° |
