NX3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| S1 | C5 | sing | 1.71Å | 1.72Å | Aromatic |
| C6 | C2 | sing | 1.41Å | 1.48Å | |
| C3 | C2 | doub | 1.38Å | 1.34Å | Aromatic |
| S10 | C3 | sing | 1.76Å | 1.74Å | |
| C3 | C4 | sing | 1.38Å | 1.46Å | Aromatic |
| C4 | C5 | doub | 1.33Å | 1.32Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O8 | C6 | doub | 1.22Å | 1.22Å | |
| C6 | N7 | sing | 1.35Å | 1.34Å | |
| S9 | N7 | sing | 1.66Å | 1.63Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| O21 | S9 | doub | 1.42Å | 1.43Å | |
| C22 | S9 | sing | 1.76Å | 1.76Å | |
| S9 | O20 | doub | 1.42Å | 1.43Å | |
| S10 | C11 | sing | 1.81Å | 1.76Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C13 | C12 | doub | 1.38Å | 1.45Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.44Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| CL19 | C15 | sing | 1.74Å | 1.73Å | |
| C15 | C16 | sing | 1.39Å | 1.45Å | Aromatic |
| CL18 | C16 | sing | 1.74Å | 1.75Å | |
| C16 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | C22 | doub | 1.38Å | 1.45Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.45Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.45Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | doub | 1.38Å | 1.45Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.39Å | 1.46Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | doub | 1.39Å | 1.44Å | Aromatic |
| C26 | N28 | sing | 1.40Å | 1.37Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| N28 | HN28 | sing | 0.97Å | 1.00Å | |
| N28 | HN2A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 92.8° | 91.7° |
| S1 | C2 | C6 | 122.8° | 125.5° |
| S1 | C2 | C3 | 109.9° | 109.0° |
| S1 | C5 | C4 | 112.1° | 111.3° |
| S1 | C5 | H5 | 123.9° | 124.3° |
| C6 | C2 | C3 | 127.3° | 125.5° |
| C2 | C6 | O8 | 118.6° | 120.0° |
| C2 | C6 | N7 | 117.7° | 120.0° |
| C2 | C3 | S10 | 123.4° | 123.6° |
| C2 | C3 | C4 | 114.1° | 112.9° |
| S10 | C3 | C4 | 122.5° | 123.5° |
| C3 | S10 | C11 | 101.2° | 103.0° |
| C3 | C4 | C5 | 110.9° | 115.1° |
| C3 | C4 | H4 | 124.6° | 122.5° |
| C5 | C4 | H4 | 124.5° | 122.4° |
| C4 | C5 | H5 | 124.0° | 124.4° |
| O8 | C6 | N7 | 123.7° | 120.0° |
| C6 | N7 | S9 | 121.2° | 120.0° |
| C6 | N7 | HN7 | 119.4° | 120.0° |
| S9 | N7 | HN7 | 119.4° | 120.0° |
| N7 | S9 | O21 | 111.6° | 106.4° |
| N7 | S9 | C22 | 110.1° | 107.2° |
| N7 | S9 | O20 | 105.4° | 106.4° |
| O21 | S9 | C22 | 110.8° | 106.4° |
| O21 | S9 | O20 | 119.0° | 123.2° |
| C22 | S9 | O20 | 99.1° | 106.4° |
| S9 | C22 | C23 | 123.3° | 120.0° |
| S9 | C22 | C27 | 114.2° | 119.9° |
| S10 | C11 | C12 | 109.9° | 109.5° |
| S10 | C11 | H11 | 109.4° | 109.4° |
| S10 | C11 | H11A | 109.3° | 109.5° |
| C12 | C11 | H11 | 109.3° | 109.5° |
| C12 | C11 | H11A | 109.3° | 109.5° |
| C11 | C12 | C13 | 120.4° | 120.0° |
| C11 | C12 | C17 | 117.2° | 120.0° |
| H11 | C11 | H11A | 109.6° | 109.5° |
| C13 | C12 | C17 | 122.4° | 120.0° |
| C12 | C13 | C14 | 121.3° | 120.0° |
| C12 | C13 | H13 | 119.3° | 119.9° |
| C12 | C17 | C16 | 116.4° | 120.0° |
| C12 | C17 | H17 | 121.8° | 120.0° |
| C14 | C13 | H13 | 119.3° | 120.0° |
| C13 | C14 | C15 | 115.4° | 120.0° |
| C13 | C14 | H14 | 122.3° | 120.0° |
| C15 | C14 | H14 | 122.3° | 120.0° |
| C14 | C15 | CL19 | 117.6° | 120.0° |
| C14 | C15 | C16 | 124.2° | 120.0° |
| CL19 | C15 | C16 | 118.2° | 120.0° |
| C15 | C16 | CL18 | 120.2° | 120.0° |
| C15 | C16 | C17 | 120.4° | 119.9° |
| CL18 | C16 | C17 | 119.4° | 120.1° |
| C16 | C17 | H17 | 121.8° | 119.9° |
| C23 | C22 | C27 | 122.5° | 120.1° |
| C22 | C23 | C24 | 120.5° | 120.2° |
| C22 | C23 | H23 | 119.7° | 119.9° |
| C22 | C27 | C26 | 117.8° | 119.9° |
| C22 | C27 | H27 | 121.1° | 120.1° |
| C24 | C23 | H23 | 119.8° | 119.9° |
| C23 | C24 | C25 | 116.5° | 120.0° |
| C23 | C24 | H24 | 121.8° | 120.0° |
| C25 | C24 | H24 | 121.7° | 120.0° |
| C24 | C25 | C26 | 123.1° | 120.0° |
| C24 | C25 | H25 | 118.4° | 120.0° |
| C26 | C25 | H25 | 118.4° | 120.0° |
| C25 | C26 | C27 | 119.6° | 119.8° |
| C25 | C26 | N28 | 121.5° | 120.1° |
| C27 | C26 | N28 | 118.8° | 120.1° |
| C26 | C27 | H27 | 121.1° | 120.0° |
| C26 | N28 | HN28 | 109.5° | 120.0° |
| C26 | N28 | HN2A | 109.5° | 120.0° |
| HN28 | N28 | HN2A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C6 | C3 | 179.3° | 180.0° |
| S1 | C2 | C3 | S10 | 176.6° | 180.0° |
| S1 | C2 | C3 | C4 | 3.5° | 0.0° |
| C2 | S1 | C5 | C4 | 0.6° | 0.0° |
| C2 | S1 | C5 | H5 | 179.4° | 179.9° |
| S1 | C2 | C6 | O8 | 179.0° | 180.0° |
| S1 | C2 | C6 | N7 | 2.2° | 0.0° |
| C5 | S1 | C2 | C6 | 177.6° | 180.0° |
| C5 | S1 | C2 | C3 | 1.8° | 0.0° |
| S1 | C5 | C4 | C3 | 2.6° | 0.0° |
| S1 | C5 | C4 | H5 | 180.0° | 179.9° |
| S1 | C5 | C4 | H4 | 177.4° | 180.0° |
| C6 | C2 | C3 | S10 | 4.0° | 0.0° |
| C6 | C2 | C3 | C4 | 175.8° | 180.0° |
| C2 | C6 | O8 | N7 | 178.7° | 180.0° |
| C2 | C6 | N7 | S9 | 168.9° | 180.0° |
| C2 | C6 | N7 | HN7 | 11.1° | 0.0° |
| C2 | C3 | S10 | C4 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 4.0° | 0.0° |
| C2 | C3 | C4 | H4 | 175.9° | 180.0° |
| C3 | C2 | C6 | O8 | 1.7° | 0.0° |
| C3 | C2 | C6 | N7 | 177.1° | 180.0° |
| C2 | C3 | S10 | C11 | 174.2° | 180.0° |
| S10 | C3 | C4 | C5 | 176.1° | 180.0° |
| S10 | C3 | C4 | H4 | 3.9° | 0.1° |
| C3 | S10 | C11 | C12 | 173.5° | 180.0° |
| C3 | S10 | C11 | H11 | 53.5° | 60.0° |
| C3 | S10 | C11 | H11A | 66.5° | 59.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | H5 | 177.4° | 179.9° |
| C4 | C3 | S10 | C11 | 5.6° | 0.0° |
| H4 | C4 | C5 | H5 | 2.6° | 0.0° |
| O8 | C6 | N7 | S9 | 9.8° | 0.0° |
| O8 | C6 | N7 | HN7 | 170.2° | 180.0° |
| C6 | N7 | S9 | HN7 | 180.0° | 180.0° |
| C6 | N7 | S9 | O21 | 25.5° | 48.5° |
| C6 | N7 | S9 | C22 | 98.0° | 65.0° |
| C6 | N7 | S9 | O20 | 156.0° | 178.5° |
| N7 | S9 | O21 | C22 | 123.1° | 114.1° |
| N7 | S9 | O21 | O20 | 123.1° | 123.0° |
| N7 | S9 | C22 | O20 | 110.2° | 113.5° |
| N7 | S9 | C22 | C23 | 86.0° | 89.7° |
| N7 | S9 | C22 | C27 | 94.3° | 90.0° |
| HN7 | N7 | S9 | O21 | 154.5° | 131.4° |
| HN7 | N7 | S9 | C22 | 82.0° | 115.0° |
| HN7 | N7 | S9 | O20 | 24.0° | 1.5° |
| O21 | S9 | C22 | O20 | 125.8° | 132.9° |
| O21 | S9 | C22 | C23 | 38.0° | 23.8° |
| O21 | S9 | C22 | C27 | 141.7° | 156.5° |
| S9 | C22 | C23 | C27 | 179.7° | 179.7° |
| S9 | C22 | C23 | C24 | 179.9° | 180.0° |
| S9 | C22 | C23 | H23 | 0.1° | 0.0° |
| S9 | C22 | C27 | C26 | 179.7° | 179.7° |
| S9 | C22 | C27 | H27 | 0.3° | 0.0° |
| O20 | S9 | C22 | C23 | 163.8° | 156.8° |
| O20 | S9 | C22 | C27 | 15.9° | 23.5° |
| S10 | C11 | C12 | H11 | 120.0° | 120.0° |
| S10 | C11 | C12 | H11A | 120.0° | 120.0° |
| S10 | C11 | H11 | H11A | 119.8° | 120.0° |
| S10 | C11 | C12 | C13 | 78.2° | 89.9° |
| S10 | C11 | C12 | C17 | 102.1° | 90.3° |
| C12 | C11 | H11 | H11A | 119.8° | 120.0° |
| C11 | C12 | C13 | C17 | 179.7° | 179.8° |
| C11 | C12 | C13 | C14 | 179.6° | 180.0° |
| C11 | C12 | C13 | H13 | 0.4° | 0.0° |
| C11 | C12 | C17 | C16 | 179.5° | 179.7° |
| C11 | C12 | C17 | H17 | 0.5° | 0.2° |
| H11 | C11 | C12 | C13 | 161.8° | 30.0° |
| H11 | C11 | C12 | C17 | 17.9° | 149.8° |
| H11A | C11 | C12 | C13 | 41.8° | 150.0° |
| H11A | C11 | C12 | C17 | 137.9° | 29.8° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C12 | C17 | C16 | 0.2° | 0.5° |
| C13 | C12 | C17 | H17 | 179.8° | 180.0° |
| C17 | C12 | C13 | C14 | 0.1° | 0.2° |
| C17 | C12 | C13 | H13 | 179.9° | 179.8° |
| C12 | C17 | C16 | C15 | 0.0° | 0.5° |
| C12 | C17 | C16 | CL18 | 179.5° | 179.8° |
| C12 | C17 | C16 | H17 | 180.0° | 179.5° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | CL19 | 178.3° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.1° |
| H13 | C13 | C14 | C15 | 179.9° | 179.9° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| C14 | C15 | CL19 | C16 | 178.7° | 180.0° |
| C14 | C15 | C16 | CL18 | 179.8° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.2° |
| H14 | C14 | C15 | CL19 | 1.6° | 0.1° |
| H14 | C14 | C15 | C16 | 179.7° | 179.9° |
| CL19 | C15 | C16 | CL18 | 1.1° | 0.0° |
| CL19 | C15 | C16 | C17 | 178.4° | 179.7° |
| C15 | C16 | CL18 | C17 | 179.5° | 179.7° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| CL18 | C16 | C17 | H17 | 0.5° | 0.3° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.2° | 0.1° |
| C22 | C23 | C24 | H24 | 179.8° | 179.9° |
| C23 | C22 | C27 | C26 | 0.0° | 0.5° |
| C23 | C22 | C27 | H27 | 180.0° | 179.7° |
| C27 | C22 | C23 | C24 | 0.2° | 0.3° |
| C27 | C22 | C23 | H23 | 179.8° | 179.7° |
| C22 | C27 | C26 | C25 | 0.2° | 0.6° |
| C22 | C27 | C26 | H27 | 180.0° | 179.8° |
| C22 | C27 | C26 | N28 | 179.2° | 179.8° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.1° |
| C23 | C24 | C25 | H25 | 180.0° | 180.0° |
| H23 | C23 | C24 | C25 | 179.8° | 180.0° |
| H23 | C23 | C24 | H24 | 0.2° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.2° | 0.3° |
| C24 | C25 | C26 | N28 | 179.2° | 180.0° |
| H24 | C24 | C25 | C26 | 180.0° | 179.9° |
| H24 | C24 | C25 | H25 | 0.0° | 0.0° |
| C25 | C26 | C27 | N28 | 179.4° | 179.7° |
| C25 | C26 | C27 | H27 | 179.8° | 179.7° |
| C25 | C26 | N28 | HN28 | 180.0° | 0.1° |
| C25 | C26 | N28 | HN2A | 60.0° | 180.0° |
| H25 | C25 | C26 | C27 | 179.8° | 179.8° |
| H25 | C25 | C26 | N28 | 0.8° | 0.1° |
| C27 | C26 | N28 | HN28 | 0.6° | 179.8° |
| C27 | C26 | N28 | HN2A | 120.6° | 0.3° |
| N28 | C26 | C27 | H27 | 0.8° | 0.0° |
| C26 | N28 | HN28 | HN2A | 120.0° | 179.9° |
