NX2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S6 | C1 | sing | 1.76Å | 1.83Å | |
| C1 | C5 | doub | 1.38Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.33Å | 1.46Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| S4 | C3 | sing | 1.71Å | 1.78Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | S4 | sing | 1.76Å | 1.72Å | Aromatic |
| C16 | C5 | sing | 1.41Å | 1.47Å | |
| S6 | C7 | sing | 1.81Å | 1.79Å | |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C11 | C8 | doub | 1.38Å | 1.45Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.44Å | Aromatic |
| C12 | C9 | doub | 1.38Å | 1.43Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | sing | 1.39Å | 1.45Å | Aromatic |
| CL15 | C12 | sing | 1.74Å | 1.74Å | |
| CL14 | C13 | sing | 1.74Å | 1.72Å | |
| O18 | C16 | doub | 1.22Å | 1.22Å | |
| C16 | N17 | sing | 1.35Å | 1.34Å | |
| S19 | N17 | sing | 1.66Å | 1.69Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| O21 | S19 | doub | 1.42Å | 1.46Å | |
| C20 | S19 | sing | 1.81Å | 1.81Å | |
| S19 | O22 | doub | 1.42Å | 1.45Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S6 | C1 | C5 | 115.2° | 123.5° |
| S6 | C1 | C2 | 112.2° | 123.5° |
| C1 | S6 | C7 | 98.9° | 103.0° |
| C5 | C1 | C2 | 132.5° | 112.9° |
| C1 | C5 | S4 | 100.6° | 109.0° |
| C1 | C5 | C16 | 133.6° | 125.5° |
| C1 | C2 | C3 | 102.3° | 115.1° |
| C1 | C2 | H2 | 128.9° | 122.4° |
| C3 | C2 | H2 | 128.8° | 122.4° |
| C2 | C3 | S4 | 109.1° | 111.2° |
| C2 | C3 | H3 | 125.5° | 124.4° |
| S4 | C3 | H3 | 125.5° | 124.4° |
| C3 | S4 | C5 | 95.3° | 91.7° |
| S4 | C5 | C16 | 125.7° | 125.4° |
| C5 | C16 | O18 | 118.6° | 120.0° |
| C5 | C16 | N17 | 118.7° | 120.0° |
| S6 | C7 | C8 | 112.2° | 109.5° |
| S6 | C7 | H7 | 108.6° | 109.4° |
| S6 | C7 | H7A | 108.6° | 109.4° |
| C8 | C7 | H7 | 108.6° | 109.5° |
| C8 | C7 | H7A | 108.6° | 109.5° |
| C7 | C8 | C11 | 118.8° | 120.0° |
| C7 | C8 | C9 | 116.8° | 120.0° |
| H7 | C7 | H7A | 110.4° | 109.5° |
| C11 | C8 | C9 | 124.4° | 120.0° |
| C8 | C11 | C10 | 120.4° | 120.0° |
| C8 | C11 | H11 | 119.8° | 120.0° |
| C8 | C9 | C12 | 114.8° | 120.0° |
| C8 | C9 | H9 | 122.6° | 120.0° |
| C12 | C9 | H9 | 122.6° | 120.0° |
| C9 | C12 | C13 | 120.7° | 119.9° |
| C9 | C12 | CL15 | 120.6° | 120.0° |
| C13 | C10 | C11 | 115.4° | 120.0° |
| C13 | C10 | H10 | 122.3° | 120.0° |
| C10 | C13 | C12 | 124.3° | 120.0° |
| C10 | C13 | CL14 | 118.6° | 120.0° |
| C11 | C10 | H10 | 122.3° | 120.0° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| C13 | C12 | CL15 | 118.7° | 120.0° |
| C12 | C13 | CL14 | 117.1° | 120.0° |
| O18 | C16 | N17 | 122.7° | 120.0° |
| C16 | N17 | S19 | 122.8° | 120.0° |
| C16 | N17 | HN17 | 118.6° | 120.0° |
| S19 | N17 | HN17 | 118.6° | 120.0° |
| N17 | S19 | O21 | 109.5° | 104.3° |
| N17 | S19 | C20 | 110.0° | 104.4° |
| N17 | S19 | O22 | 106.2° | 104.3° |
| O21 | S19 | C20 | 107.3° | 110.6° |
| O21 | S19 | O22 | 117.8° | 121.0° |
| C20 | S19 | O22 | 105.9° | 110.5° |
| S19 | C20 | H20 | 109.5° | 109.4° |
| S19 | C20 | H20A | 109.4° | 109.5° |
| S19 | C20 | H20B | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.4° |
| H20 | C20 | H20B | 109.5° | 109.4° |
| H20A | C20 | H20B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S6 | C1 | C5 | C2 | 177.7° | 179.7° |
| S6 | C1 | C2 | C3 | 176.2° | 179.7° |
| S6 | C1 | C2 | H2 | 3.8° | 0.3° |
| S6 | C1 | C5 | S4 | 178.8° | 179.7° |
| S6 | C1 | C5 | C16 | 0.9° | 0.3° |
| C1 | S6 | C7 | C8 | 172.7° | 180.0° |
| C1 | S6 | C7 | H7 | 52.7° | 60.0° |
| C1 | S6 | C7 | H7A | 67.3° | 60.0° |
| C5 | C1 | C2 | C3 | 1.5° | 0.0° |
| C5 | C1 | C2 | H2 | 178.5° | 180.0° |
| C1 | C5 | S4 | C3 | 2.6° | 0.0° |
| C1 | C5 | S4 | C16 | 179.7° | 180.0° |
| C5 | C1 | S6 | C7 | 178.7° | 180.0° |
| C1 | C5 | C16 | O18 | 5.9° | 0.1° |
| C1 | C5 | C16 | N17 | 174.1° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | S4 | 3.3° | 0.0° |
| C1 | C2 | C3 | H3 | 176.7° | 180.0° |
| C2 | C1 | C5 | S4 | 1.1° | 0.0° |
| C2 | C1 | C5 | C16 | 178.6° | 180.0° |
| C2 | C1 | S6 | C7 | 0.5° | 0.3° |
| C2 | C3 | S4 | H3 | 180.0° | 179.9° |
| C2 | C3 | S4 | C5 | 3.7° | 0.0° |
| H2 | C2 | C3 | S4 | 176.7° | 180.0° |
| H2 | C2 | C3 | H3 | 3.3° | 0.1° |
| C3 | S4 | C5 | C16 | 177.1° | 180.0° |
| H3 | C3 | S4 | C5 | 176.3° | 180.0° |
| S4 | C5 | C16 | O18 | 174.5° | 180.0° |
| S4 | C5 | C16 | N17 | 5.6° | 0.0° |
| C5 | C16 | O18 | N17 | 179.9° | 180.0° |
| C5 | C16 | N17 | S19 | 173.5° | 180.0° |
| C5 | C16 | N17 | HN17 | 6.5° | 0.0° |
| S6 | C7 | C8 | H7 | 120.0° | 120.0° |
| S6 | C7 | C8 | H7A | 120.0° | 120.0° |
| S6 | C7 | H7 | H7A | 118.9° | 120.0° |
| S6 | C7 | C8 | C11 | 78.1° | 90.2° |
| S6 | C7 | C8 | C9 | 103.2° | 90.0° |
| C8 | C7 | H7 | H7A | 118.9° | 120.0° |
| C7 | C8 | C11 | C9 | 178.6° | 179.8° |
| C7 | C8 | C9 | C12 | 178.4° | 180.0° |
| C7 | C8 | C9 | H9 | 1.6° | 0.0° |
| C7 | C8 | C11 | C10 | 178.8° | 180.0° |
| C7 | C8 | C11 | H11 | 1.2° | 0.1° |
| H7 | C7 | C8 | C11 | 161.9° | 149.8° |
| H7 | C7 | C8 | C9 | 16.8° | 30.0° |
| H7A | C7 | C8 | C11 | 41.9° | 29.7° |
| H7A | C7 | C8 | C9 | 136.8° | 150.1° |
| C11 | C8 | C9 | C12 | 0.2° | 0.2° |
| C11 | C8 | C9 | H9 | 179.8° | 179.8° |
| C8 | C11 | C10 | C13 | 1.2° | 0.1° |
| C8 | C11 | C10 | H11 | 180.0° | 179.9° |
| C8 | C11 | C10 | H10 | 178.7° | 180.0° |
| C8 | C9 | C12 | H9 | 180.0° | 179.9° |
| C9 | C8 | C11 | C10 | 0.2° | 0.1° |
| C9 | C8 | C11 | H11 | 179.8° | 179.7° |
| C8 | C9 | C12 | C13 | 0.4° | 0.1° |
| C8 | C9 | C12 | CL15 | 178.5° | 180.0° |
| C9 | C12 | C13 | C10 | 1.6° | 0.4° |
| C9 | C12 | C13 | CL15 | 178.9° | 179.9° |
| C9 | C12 | C13 | CL14 | 177.1° | 180.0° |
| H9 | C9 | C12 | C13 | 179.6° | 180.0° |
| H9 | C9 | C12 | CL15 | 1.6° | 0.1° |
| C13 | C10 | C11 | H10 | 180.0° | 179.9° |
| C13 | C10 | C11 | H11 | 178.7° | 180.0° |
| C10 | C13 | C12 | CL14 | 178.6° | 179.6° |
| C10 | C13 | C12 | CL15 | 177.3° | 179.7° |
| C11 | C10 | C13 | C12 | 1.9° | 0.4° |
| C11 | C10 | C13 | CL14 | 176.7° | 180.0° |
| H10 | C10 | C11 | H11 | 1.3° | 0.1° |
| H10 | C10 | C13 | C12 | 178.0° | 179.7° |
| H10 | C10 | C13 | CL14 | 3.4° | 0.1° |
| CL15 | C12 | C13 | CL14 | 4.1° | 0.1° |
| O18 | C16 | N17 | S19 | 6.6° | 0.0° |
| O18 | C16 | N17 | HN17 | 173.4° | 180.0° |
| C16 | N17 | S19 | HN17 | 180.0° | 180.0° |
| C16 | N17 | S19 | O21 | 33.1° | 178.9° |
| C16 | N17 | S19 | C20 | 84.5° | 65.0° |
| C16 | N17 | S19 | O22 | 161.3° | 51.1° |
| N17 | S19 | O21 | C20 | 119.4° | 111.7° |
| N17 | S19 | O21 | O22 | 121.4° | 116.8° |
| N17 | S19 | C20 | O22 | 114.3° | 111.6° |
| N17 | S19 | C20 | H20 | 180.0° | 60.0° |
| N17 | S19 | C20 | H20A | 60.0° | 179.9° |
| N17 | S19 | C20 | H20B | 60.0° | 60.0° |
| HN17 | N17 | S19 | O21 | 146.9° | 1.0° |
| HN17 | N17 | S19 | C20 | 95.4° | 115.1° |
| HN17 | N17 | S19 | O22 | 18.7° | 128.9° |
| O21 | S19 | C20 | O22 | 126.6° | 136.8° |
| O21 | S19 | C20 | H20 | 61.0° | 51.6° |
| O21 | S19 | C20 | H20A | 179.0° | 68.3° |
| O21 | S19 | C20 | H20B | 59.1° | 171.6° |
| S19 | C20 | H20 | H20A | 120.0° | 120.0° |
| S19 | C20 | H20 | H20B | 120.0° | 120.0° |
| S19 | C20 | H20A | H20B | 120.0° | 120.1° |
| O22 | S19 | C20 | H20 | 65.6° | 171.6° |
| O22 | S19 | C20 | H20A | 54.4° | 68.4° |
| O22 | S19 | C20 | H20B | 174.3° | 51.6° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
