NX4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S4 | C1 | sing | 1.76Å | 1.71Å | |
| C1 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C19 | sing | 1.38Å | 1.31Å | Aromatic |
| O14 | C2 | doub | 1.22Å | 1.22Å | |
| C2 | N3 | sing | 1.35Å | 1.33Å | |
| C2 | C18 | sing | 1.41Å | 1.44Å | |
| S15 | N3 | sing | 1.66Å | 1.58Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| S4 | C5 | sing | 1.81Å | 1.81Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C7 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.46Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.43Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | doub | 1.38Å | 1.43Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| CL12 | C9 | sing | 1.74Å | 1.72Å | |
| C9 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| CL13 | C10 | sing | 1.74Å | 1.74Å | |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| O17 | S15 | doub | 1.42Å | 1.44Å | |
| C22 | S15 | sing | 1.76Å | 1.72Å | |
| S15 | O16 | doub | 1.42Å | 1.43Å | |
| C18 | S21 | sing | 1.76Å | 1.76Å | Aromatic |
| C19 | C20 | doub | 1.33Å | 1.32Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| S21 | C20 | sing | 1.71Å | 1.77Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.43Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | C24 | sing | 1.39Å | 1.45Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | C25 | doub | 1.40Å | 1.47Å | Aromatic |
| O28 | C25 | sing | 1.36Å | 1.41Å | |
| C30 | C26 | sing | 1.47Å | 1.48Å | |
| C26 | C27 | sing | 1.40Å | 1.45Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| O28 | C29 | sing | 1.43Å | 1.45Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å | |
| O32 | C30 | doub | 1.22Å | 1.25Å | |
| O31 | C30 | sing | 1.35Å | 1.25Å | |
| O31 | HO31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S4 | C1 | C18 | 127.1° | 123.5° |
| S4 | C1 | C19 | 134.9° | 123.5° |
| C1 | S4 | C5 | 101.0° | 103.0° |
| C18 | C1 | C19 | 97.9° | 112.9° |
| C1 | C18 | C2 | 123.4° | 125.5° |
| C1 | C18 | S21 | 111.2° | 109.0° |
| C1 | C19 | C20 | 141.9° | 115.1° |
| C1 | C19 | H19 | 109.1° | 122.5° |
| O14 | C2 | N3 | 127.1° | 120.0° |
| O14 | C2 | C18 | 119.3° | 120.0° |
| N3 | C2 | C18 | 113.6° | 120.0° |
| C2 | N3 | S15 | 123.5° | 120.0° |
| C2 | N3 | HN3 | 118.3° | 120.0° |
| C2 | C18 | S21 | 125.4° | 125.5° |
| S15 | N3 | HN3 | 118.2° | 120.0° |
| N3 | S15 | O17 | 108.1° | 106.4° |
| N3 | S15 | C22 | 112.6° | 107.2° |
| N3 | S15 | O16 | 103.5° | 106.4° |
| S4 | C5 | C6 | 109.0° | 109.5° |
| S4 | C5 | H5 | 109.6° | 109.4° |
| S4 | C5 | H5A | 109.7° | 109.5° |
| C6 | C5 | H5 | 109.6° | 109.4° |
| C6 | C5 | H5A | 109.6° | 109.5° |
| C5 | C6 | C7 | 117.6° | 120.0° |
| C5 | C6 | C11 | 119.6° | 120.0° |
| H5 | C5 | H5A | 109.3° | 109.5° |
| C7 | C6 | C11 | 122.8° | 120.0° |
| C6 | C7 | C8 | 121.0° | 120.1° |
| C6 | C7 | H7 | 119.5° | 120.0° |
| C6 | C11 | C10 | 116.0° | 120.0° |
| C6 | C11 | H11 | 122.0° | 120.0° |
| C8 | C7 | H7 | 119.5° | 119.9° |
| C7 | C8 | C9 | 115.5° | 120.0° |
| C7 | C8 | H8 | 122.2° | 120.0° |
| C9 | C8 | H8 | 122.3° | 119.9° |
| C8 | C9 | CL12 | 117.5° | 120.1° |
| C8 | C9 | C10 | 124.3° | 119.9° |
| CL12 | C9 | C10 | 118.2° | 120.0° |
| C9 | C10 | CL13 | 118.3° | 120.0° |
| C9 | C10 | C11 | 120.4° | 120.0° |
| CL13 | C10 | C11 | 121.4° | 120.0° |
| C10 | C11 | H11 | 122.0° | 120.0° |
| O17 | S15 | C22 | 110.9° | 106.4° |
| O17 | S15 | O16 | 118.5° | 123.2° |
| C22 | S15 | O16 | 103.0° | 106.4° |
| S15 | C22 | C27 | 119.5° | 119.8° |
| S15 | C22 | C23 | 114.0° | 119.8° |
| C18 | S21 | C20 | 95.3° | 91.7° |
| C20 | C19 | H19 | 109.1° | 122.5° |
| C19 | C20 | S21 | 93.7° | 111.3° |
| C19 | C20 | H20 | 133.1° | 124.4° |
| S21 | C20 | H20 | 133.1° | 124.4° |
| C27 | C22 | C23 | 126.5° | 120.4° |
| C22 | C27 | C26 | 114.1° | 119.9° |
| C22 | C27 | H27 | 122.9° | 120.1° |
| C22 | C23 | C24 | 120.1° | 120.4° |
| C22 | C23 | H23 | 120.0° | 119.9° |
| C24 | C23 | H23 | 119.9° | 119.8° |
| C23 | C24 | C25 | 116.4° | 120.1° |
| C23 | C24 | H24 | 121.8° | 120.0° |
| C25 | C24 | H24 | 121.8° | 119.9° |
| C24 | C25 | C26 | 122.5° | 119.7° |
| C24 | C25 | O28 | 118.5° | 120.2° |
| C26 | C25 | O28 | 119.0° | 120.2° |
| C25 | C26 | C30 | 122.1° | 120.2° |
| C25 | C26 | C27 | 120.6° | 119.6° |
| C25 | O28 | C29 | 118.4° | 117.0° |
| C30 | C26 | C27 | 117.4° | 120.2° |
| C26 | C30 | O32 | 119.7° | 120.0° |
| C26 | C30 | O31 | 117.4° | 120.0° |
| C26 | C27 | H27 | 123.0° | 120.0° |
| O28 | C29 | H29 | 109.5° | 109.5° |
| O28 | C29 | H29A | 109.5° | 109.5° |
| O28 | C29 | H29B | 109.5° | 109.4° |
| H29 | C29 | H29A | 109.5° | 109.5° |
| H29 | C29 | H29B | 109.5° | 109.4° |
| H29A | C29 | H29B | 109.5° | 109.5° |
| O32 | C30 | O31 | 122.9° | 120.0° |
| C30 | O31 | HO31 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S4 | C1 | C18 | C19 | 179.8° | 179.7° |
| S4 | C1 | C18 | C2 | 1.4° | 0.3° |
| C1 | S4 | C5 | C6 | 171.5° | 180.0° |
| C1 | S4 | C5 | H5 | 51.5° | 60.0° |
| C1 | S4 | C5 | H5A | 68.5° | 60.0° |
| S4 | C1 | C18 | S21 | 179.4° | 179.7° |
| S4 | C1 | C19 | C20 | 178.0° | 179.7° |
| S4 | C1 | C19 | H19 | 2.0° | 0.2° |
| C1 | C18 | C2 | O14 | 12.9° | 0.0° |
| C1 | C18 | C2 | N3 | 166.3° | 180.0° |
| C1 | C18 | C2 | S21 | 177.7° | 180.0° |
| C18 | C1 | S4 | C5 | 163.2° | 180.0° |
| C18 | C1 | C19 | C20 | 1.8° | 0.0° |
| C18 | C1 | C19 | H19 | 178.3° | 179.9° |
| C1 | C18 | S21 | C20 | 0.3° | 0.0° |
| C19 | C1 | C18 | C2 | 178.4° | 180.0° |
| C19 | C1 | S4 | C5 | 16.5° | 0.3° |
| C19 | C1 | C18 | S21 | 0.3° | 0.0° |
| C1 | C19 | C20 | H19 | 180.0° | 179.9° |
| C1 | C19 | C20 | S21 | 1.9° | 0.0° |
| C1 | C19 | C20 | H20 | 178.0° | 179.9° |
| O14 | C2 | N3 | C18 | 179.1° | 180.0° |
| O14 | C2 | N3 | S15 | 0.1° | 0.0° |
| O14 | C2 | N3 | HN3 | 179.9° | 180.0° |
| O14 | C2 | C18 | S21 | 169.4° | 180.0° |
| C2 | N3 | S15 | HN3 | 180.0° | 180.0° |
| C2 | N3 | S15 | O17 | 42.4° | 48.5° |
| C2 | N3 | S15 | C22 | 80.4° | 65.0° |
| C2 | N3 | S15 | O16 | 169.0° | 178.6° |
| N3 | C2 | C18 | S21 | 11.4° | 0.0° |
| C18 | C2 | N3 | S15 | 179.2° | 180.0° |
| C18 | C2 | N3 | HN3 | 0.8° | 0.0° |
| C2 | C18 | S21 | C20 | 177.6° | 180.0° |
| N3 | S15 | O17 | C22 | 123.9° | 114.1° |
| N3 | S15 | O17 | O16 | 117.3° | 122.9° |
| N3 | S15 | C22 | O16 | 110.9° | 113.6° |
| N3 | S15 | C22 | C27 | 81.9° | 90.3° |
| N3 | S15 | C22 | C23 | 99.2° | 90.0° |
| HN3 | N3 | S15 | O17 | 137.6° | 131.5° |
| HN3 | N3 | S15 | C22 | 99.6° | 115.0° |
| HN3 | N3 | S15 | O16 | 11.0° | 1.4° |
| S4 | C5 | C6 | H5 | 120.0° | 119.9° |
| S4 | C5 | C6 | H5A | 120.0° | 120.0° |
| S4 | C5 | H5 | H5A | 120.2° | 120.0° |
| S4 | C5 | C6 | C7 | 91.4° | 90.0° |
| S4 | C5 | C6 | C11 | 89.1° | 90.3° |
| C6 | C5 | H5 | H5A | 120.2° | 120.0° |
| C5 | C6 | C7 | C11 | 179.5° | 179.7° |
| C5 | C6 | C7 | C8 | 179.2° | 180.0° |
| C5 | C6 | C7 | H7 | 0.8° | 0.1° |
| C5 | C6 | C11 | C10 | 179.2° | 179.8° |
| C5 | C6 | C11 | H11 | 0.7° | 0.3° |
| H5 | C5 | C6 | C7 | 148.6° | 29.9° |
| H5 | C5 | C6 | C11 | 30.9° | 149.8° |
| H5A | C5 | C6 | C7 | 28.7° | 150.0° |
| H5A | C5 | C6 | C11 | 150.9° | 29.7° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | C11 | C10 | 0.3° | 0.5° |
| C7 | C6 | C11 | H11 | 179.7° | 180.0° |
| C11 | C6 | C7 | C8 | 0.3° | 0.2° |
| C11 | C6 | C7 | H7 | 179.7° | 179.8° |
| C6 | C11 | C10 | C9 | 0.1° | 0.5° |
| C6 | C11 | C10 | CL13 | 179.2° | 179.7° |
| C6 | C11 | C10 | H11 | 180.0° | 179.5° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | CL12 | 178.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.4° | 0.1° |
| H7 | C7 | C8 | C9 | 180.0° | 179.9° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| C8 | C9 | CL12 | C10 | 178.6° | 180.0° |
| C8 | C9 | C10 | CL13 | 178.8° | 180.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.2° |
| H8 | C8 | C9 | CL12 | 2.0° | 0.0° |
| H8 | C8 | C9 | C10 | 179.5° | 180.0° |
| CL12 | C9 | C10 | CL13 | 2.7° | 0.0° |
| CL12 | C9 | C10 | C11 | 178.0° | 179.8° |
| C9 | C10 | CL13 | C11 | 179.3° | 179.8° |
| C9 | C10 | C11 | H11 | 179.9° | 179.9° |
| CL13 | C10 | C11 | H11 | 0.8° | 0.2° |
| O17 | S15 | C22 | O16 | 127.8° | 132.9° |
| O17 | S15 | C22 | C27 | 39.4° | 23.2° |
| O17 | S15 | C22 | C23 | 139.5° | 156.5° |
| S15 | C22 | C27 | C23 | 178.7° | 179.7° |
| S15 | C22 | C23 | C24 | 178.5° | 180.0° |
| S15 | C22 | C23 | H23 | 1.5° | 0.0° |
| S15 | C22 | C27 | C26 | 178.6° | 179.8° |
| S15 | C22 | C27 | H27 | 1.4° | 0.2° |
| O16 | S15 | C22 | C27 | 167.2° | 156.2° |
| O16 | S15 | C22 | C23 | 11.7° | 23.6° |
| C18 | S21 | C20 | C19 | 0.8° | 0.0° |
| C18 | S21 | C20 | H20 | 179.1° | 179.9° |
| C19 | C20 | S21 | H20 | 180.0° | 180.0° |
| H19 | C19 | C20 | S21 | 178.1° | 179.9° |
| H19 | C19 | C20 | H20 | 1.9° | 0.0° |
| C27 | C22 | C23 | C24 | 0.3° | 0.2° |
| C27 | C22 | C23 | H23 | 179.7° | 179.7° |
| C22 | C27 | C26 | C25 | 0.1° | 0.5° |
| C22 | C27 | C26 | C30 | 179.9° | 179.7° |
| C22 | C27 | C26 | H27 | 180.0° | 179.6° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C22 | C23 | C24 | H24 | 179.8° | 180.0° |
| C23 | C22 | C27 | C26 | 0.2° | 0.5° |
| C23 | C22 | C27 | H27 | 179.8° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.0° | 0.1° |
| C23 | C24 | C25 | O28 | 179.6° | 179.9° |
| H23 | C23 | C24 | C25 | 179.8° | 180.0° |
| H23 | C23 | C24 | H24 | 0.2° | 0.0° |
| C24 | C25 | C26 | O28 | 179.7° | 180.0° |
| C24 | C25 | C26 | C30 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.2° |
| C24 | C25 | O28 | C29 | 12.9° | 0.0° |
| H24 | C24 | C25 | C26 | 179.9° | 180.0° |
| H24 | C24 | C25 | O28 | 0.4° | 0.0° |
| C25 | C26 | C30 | C27 | 179.9° | 179.8° |
| C25 | C26 | C27 | H27 | 180.0° | 180.0° |
| C26 | C25 | O28 | C29 | 166.8° | 180.0° |
| C25 | C26 | C30 | O32 | 154.5° | 0.0° |
| C25 | C26 | C30 | O31 | 25.8° | 180.0° |
| O28 | C25 | C26 | C30 | 0.4° | 0.0° |
| O28 | C25 | C26 | C27 | 179.5° | 179.8° |
| C25 | O28 | C29 | H29 | 180.0° | 60.0° |
| C25 | O28 | C29 | H29A | 60.0° | 60.0° |
| C25 | O28 | C29 | H29B | 60.0° | 180.0° |
| C30 | C26 | C27 | H27 | 0.1° | 0.2° |
| C26 | C30 | O32 | O31 | 179.7° | 180.0° |
| C26 | C30 | O31 | HO31 | 179.7° | 180.0° |
| C27 | C26 | C30 | O32 | 25.7° | 179.8° |
| C27 | C26 | C30 | O31 | 154.1° | 0.2° |
| O28 | C29 | H29 | H29A | 120.0° | 120.1° |
| O28 | C29 | H29 | H29B | 120.0° | 120.0° |
| O28 | C29 | H29A | H29B | 120.0° | 120.0° |
| H29 | C29 | H29A | H29B | 120.0° | 120.0° |
| O32 | C30 | O31 | HO31 | 0.0° | 0.0° |
