RDX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C9 | C14 | sing | 1.42Å | 1.43Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| N3 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C5 | sing | 1.35Å | 1.36Å | |
| O2 | S | doub | 1.42Å | 1.42Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C5 | O3 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C4 | C15 | sing | 1.51Å | 1.52Å | |
| S | N1 | sing | 1.66Å | 1.60Å | |
| S | O1 | doub | 1.42Å | 1.42Å | |
| S | N | sing | 1.66Å | 1.60Å | |
| N1 | C21 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C | N | sing | 1.46Å | 1.47Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C1 | sing | 1.46Å | 1.48Å | |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | O | sing | 1.43Å | 1.42Å | |
| C17 | CL | sing | 1.74Å | 1.75Å | |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| O | H15 | sing | 0.97Å | 0.95Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| C12 | H22 | sing | 1.08Å | 1.08Å | |
| C11 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.5° | 119.5° |
| C10 | C11 | C12 | 120.6° | 121.1° |
| C11 | C10 | H4 | 119.7° | 120.2° |
| C10 | C11 | H23 | 119.7° | 119.5° |
| C10 | C9 | C8 | 123.1° | 122.0° |
| C10 | C9 | C14 | 119.1° | 119.3° |
| C9 | C10 | H4 | 119.7° | 120.3° |
| C11 | C12 | C13 | 120.6° | 121.0° |
| C11 | C12 | H22 | 119.7° | 119.5° |
| C12 | C11 | H23 | 119.7° | 119.5° |
| C9 | C8 | N3 | 124.1° | 120.2° |
| C8 | C9 | C14 | 117.8° | 118.7° |
| C9 | C8 | H3 | 117.9° | 119.8° |
| C8 | N3 | C7 | 117.6° | 122.9° |
| N3 | C8 | H3 | 118.0° | 119.9° |
| C9 | C14 | C13 | 118.0° | 119.6° |
| C9 | C14 | C6 | 118.1° | 118.2° |
| C12 | C13 | C14 | 121.0° | 119.5° |
| C12 | C13 | H5 | 119.5° | 120.3° |
| C13 | C12 | H22 | 119.7° | 119.5° |
| N3 | C7 | C6 | 125.3° | 121.6° |
| N3 | C7 | H2 | 117.4° | 119.2° |
| C13 | C14 | C6 | 123.9° | 122.2° |
| C14 | C13 | H5 | 119.5° | 120.2° |
| C14 | C6 | C7 | 117.2° | 118.4° |
| C14 | C6 | N2 | 119.0° | 120.8° |
| C7 | C6 | N2 | 123.6° | 120.8° |
| C6 | C7 | H2 | 117.4° | 119.3° |
| C6 | N2 | C5 | 127.6° | 120.0° |
| C6 | N2 | H21 | 116.2° | 120.0° |
| N2 | C5 | C4 | 114.9° | 120.0° |
| N2 | C5 | O3 | 123.0° | 120.0° |
| C5 | N2 | H21 | 116.2° | 120.0° |
| O2 | S | N1 | 107.1° | 106.4° |
| O2 | S | O1 | 120.8° | 123.2° |
| O2 | S | N | 108.7° | 106.4° |
| C4 | C5 | O3 | 122.1° | 120.0° |
| C5 | C4 | C3 | 110.0° | 108.9° |
| C5 | C4 | C15 | 108.8° | 109.2° |
| C5 | C4 | H1 | 109.1° | 109.2° |
| C4 | C3 | N1 | 106.6° | 107.9° |
| C3 | C4 | C15 | 110.6° | 110.8° |
| C3 | C4 | H1 | 109.1° | 109.5° |
| C4 | C3 | H19 | 110.2° | 109.8° |
| C4 | C3 | H20 | 110.2° | 109.8° |
| C3 | N1 | S | 117.4° | 121.3° |
| C3 | N1 | C21 | 113.6° | 117.3° |
| N1 | C3 | H19 | 110.2° | 109.7° |
| N1 | C3 | H20 | 110.2° | 109.8° |
| C4 | C15 | C16 | 120.4° | 117.6° |
| C4 | C15 | C20 | 120.2° | 122.9° |
| C15 | C4 | H1 | 109.2° | 109.2° |
| N1 | S | O1 | 106.3° | 106.4° |
| N1 | S | N | 104.7° | 107.2° |
| S | N1 | C21 | 115.5° | 121.3° |
| O1 | S | N | 108.1° | 106.4° |
| S | N | C | 119.0° | 120.0° |
| S | N | C1 | 125.7° | 119.9° |
| N1 | C21 | C20 | 110.4° | 109.7° |
| N1 | C21 | H6 | 109.2° | 109.4° |
| N1 | C21 | H7 | 109.2° | 109.4° |
| C16 | C15 | C20 | 119.4° | 119.5° |
| C15 | C16 | C17 | 119.6° | 120.6° |
| C15 | C16 | H8 | 120.2° | 119.7° |
| C15 | C20 | C21 | 122.3° | 122.3° |
| C15 | C20 | C19 | 119.1° | 119.9° |
| C | N | C1 | 115.3° | 120.0° |
| N | C | H16 | 109.5° | 109.4° |
| N | C | H17 | 109.4° | 109.4° |
| N | C | H18 | 109.5° | 109.5° |
| C16 | C17 | CL | 119.3° | 120.1° |
| C16 | C17 | C18 | 121.6° | 119.8° |
| C17 | C16 | H8 | 120.2° | 119.8° |
| N | C1 | C2 | 113.2° | 109.5° |
| N | C1 | H11 | 108.5° | 109.5° |
| N | C1 | H12 | 108.5° | 109.5° |
| C21 | C20 | C19 | 118.5° | 117.8° |
| C20 | C21 | H6 | 109.3° | 109.4° |
| C20 | C21 | H7 | 109.3° | 109.4° |
| C20 | C19 | C18 | 121.3° | 120.6° |
| C20 | C19 | H10 | 119.4° | 119.7° |
| C1 | C2 | O | 110.8° | 109.5° |
| C2 | C1 | H11 | 108.6° | 109.4° |
| C2 | C1 | H12 | 108.5° | 109.5° |
| C1 | C2 | H13 | 109.2° | 109.5° |
| C1 | C2 | H14 | 109.2° | 109.5° |
| O | C2 | H13 | 109.1° | 109.5° |
| O | C2 | H14 | 109.1° | 109.4° |
| C2 | O | H15 | 109.5° | 114.0° |
| CL | C17 | C18 | 119.2° | 120.1° |
| C17 | C18 | C19 | 119.0° | 119.7° |
| C17 | C18 | H9 | 120.5° | 120.2° |
| C19 | C18 | H9 | 120.5° | 120.2° |
| C18 | C19 | H10 | 119.3° | 119.7° |
| H6 | C21 | H7 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.4° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.4° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
| H19 | C3 | H20 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H4 | 180.0° | 179.9° |
| C10 | C11 | C12 | H23 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 178.3° | 180.0° |
| C11 | C10 | C9 | C14 | 1.6° | 0.0° |
| C10 | C11 | C12 | C13 | 0.9° | 0.0° |
| C10 | C11 | C12 | H22 | 179.1° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C9 | C8 | C14 | 179.9° | 180.0° |
| C10 | C9 | C8 | N3 | 179.1° | 180.0° |
| C10 | C9 | C14 | C13 | 1.5° | 0.0° |
| C10 | C9 | C14 | C6 | 178.4° | 180.0° |
| C10 | C9 | C8 | H3 | 0.9° | 0.0° |
| C9 | C10 | C11 | H23 | 179.6° | 180.0° |
| C11 | C12 | C13 | H22 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.0° | 0.0° |
| C12 | C11 | C10 | H4 | 179.6° | 180.0° |
| C11 | C12 | C13 | H5 | 179.0° | 180.0° |
| C9 | C8 | N3 | H3 | 180.0° | 180.0° |
| C9 | C8 | N3 | C7 | 0.0° | 0.0° |
| C8 | C9 | C14 | C13 | 178.4° | 180.0° |
| C8 | C9 | C14 | C6 | 1.7° | 0.0° |
| C8 | C9 | C10 | H4 | 1.7° | 0.0° |
| N3 | C8 | C9 | C14 | 1.0° | 0.0° |
| C8 | N3 | C7 | C6 | 0.2° | 0.1° |
| C8 | N3 | C7 | H2 | 179.8° | 180.0° |
| C9 | C14 | C13 | C12 | 0.2° | 0.0° |
| C9 | C14 | C13 | C6 | 179.9° | 180.0° |
| C9 | C14 | C6 | C7 | 1.5° | 0.0° |
| C9 | C14 | C6 | N2 | 173.6° | 180.0° |
| C14 | C9 | C8 | H3 | 179.0° | 180.0° |
| C14 | C9 | C10 | H4 | 178.4° | 180.0° |
| C9 | C14 | C13 | H5 | 179.8° | 180.0° |
| C12 | C13 | C14 | H5 | 180.0° | 180.0° |
| C12 | C13 | C14 | C6 | 179.6° | 180.0° |
| C13 | C12 | C11 | H23 | 179.1° | 180.0° |
| N3 | C7 | C6 | C14 | 0.6° | 0.0° |
| N3 | C7 | C6 | H2 | 180.0° | 179.9° |
| N3 | C7 | C6 | N2 | 174.3° | 180.0° |
| C7 | N3 | C8 | H3 | 180.0° | 179.9° |
| C13 | C14 | C6 | C7 | 178.6° | 180.0° |
| C13 | C14 | C6 | N2 | 6.2° | 0.0° |
| C14 | C13 | C12 | H22 | 179.0° | 179.9° |
| C14 | C6 | C7 | N2 | 174.9° | 180.0° |
| C14 | C6 | N2 | C5 | 98.2° | 159.8° |
| C14 | C6 | C7 | H2 | 179.4° | 179.9° |
| C6 | C14 | C13 | H5 | 0.4° | 0.0° |
| C14 | C6 | N2 | H21 | 81.8° | 20.2° |
| C7 | C6 | N2 | C5 | 76.6° | 20.2° |
| C7 | C6 | N2 | H21 | 103.4° | 159.8° |
| C6 | N2 | C5 | H21 | 180.0° | 180.0° |
| C6 | N2 | C5 | C4 | 178.1° | 177.9° |
| C6 | N2 | C5 | O3 | 1.8° | 2.1° |
| N2 | C6 | C7 | H2 | 5.7° | 0.1° |
| N2 | C5 | C4 | O3 | 180.0° | 179.9° |
| N2 | C5 | C4 | C3 | 78.9° | 92.8° |
| N2 | C5 | C4 | C15 | 159.8° | 146.1° |
| N2 | C5 | C4 | H1 | 40.7° | 26.7° |
| O2 | S | N1 | C3 | 36.9° | 23.8° |
| O2 | S | N1 | O1 | 130.4° | 133.0° |
| O2 | S | N1 | N | 115.3° | 113.5° |
| O2 | S | O1 | N | 125.9° | 122.9° |
| O2 | S | N1 | C21 | 175.3° | 155.9° |
| O2 | S | N | C | 45.0° | 29.8° |
| O2 | S | N | C1 | 134.3° | 150.2° |
| C5 | C4 | C3 | C15 | 120.2° | 120.2° |
| C5 | C4 | C3 | H1 | 119.6° | 119.3° |
| C5 | C4 | C3 | N1 | 66.7° | 72.7° |
| C5 | C4 | C15 | H1 | 118.9° | 119.3° |
| C5 | C4 | C15 | C16 | 79.4° | 79.7° |
| C5 | C4 | C15 | C20 | 98.3° | 100.2° |
| C5 | C4 | C3 | H19 | 52.8° | 167.7° |
| C5 | C4 | C3 | H20 | 173.8° | 46.9° |
| C4 | C5 | N2 | H21 | 1.9° | 2.1° |
| O3 | C5 | C4 | C3 | 101.1° | 87.3° |
| O3 | C5 | C4 | C15 | 20.2° | 33.9° |
| O3 | C5 | C4 | H1 | 139.3° | 153.2° |
| O3 | C5 | N2 | H21 | 178.2° | 177.9° |
| C4 | C3 | N1 | H19 | 119.5° | 119.6° |
| C4 | C3 | N1 | H20 | 119.6° | 119.6° |
| C3 | C4 | C15 | H1 | 120.1° | 120.7° |
| C4 | C3 | N1 | S | 150.5° | 115.5° |
| C4 | C3 | N1 | C21 | 70.3° | 64.2° |
| C3 | C4 | C15 | C16 | 159.6° | 160.3° |
| C3 | C4 | C15 | C20 | 22.7° | 19.8° |
| C4 | C3 | H19 | H20 | 121.4° | 120.8° |
| N1 | C3 | C4 | C15 | 53.6° | 47.4° |
| C3 | N1 | S | C21 | 138.4° | 179.7° |
| C3 | N1 | S | O1 | 93.5° | 156.8° |
| C3 | N1 | S | N | 152.2° | 89.7° |
| C3 | N1 | C21 | C20 | 48.4° | 44.2° |
| N1 | C3 | C4 | H1 | 173.7° | 168.0° |
| C3 | N1 | C21 | H6 | 168.5° | 164.3° |
| C3 | N1 | C21 | H7 | 71.7° | 75.9° |
| N1 | C3 | H19 | H20 | 121.3° | 120.7° |
| C4 | C15 | C16 | C20 | 177.8° | 179.9° |
| C4 | C15 | C16 | C17 | 175.8° | 179.6° |
| C4 | C15 | C20 | C21 | 2.0° | 0.8° |
| C4 | C15 | C20 | C19 | 176.1° | 179.3° |
| C4 | C15 | C16 | H8 | 4.2° | 0.5° |
| C15 | C4 | C3 | H19 | 173.1° | 72.2° |
| C15 | C4 | C3 | H20 | 66.0° | 167.0° |
| N1 | S | O1 | N | 112.0° | 114.1° |
| N1 | S | N | C | 69.2° | 83.8° |
| N1 | S | N | C1 | 111.5° | 96.2° |
| S | N1 | C21 | C20 | 171.6° | 135.5° |
| S | N1 | C21 | H6 | 51.5° | 15.4° |
| S | N1 | C21 | H7 | 68.3° | 104.4° |
| S | N1 | C3 | H19 | 31.0° | 124.9° |
| S | N1 | C3 | H20 | 89.9° | 4.2° |
| O1 | S | N1 | C21 | 44.9° | 22.9° |
| O1 | S | N | C | 177.8° | 162.7° |
| O1 | S | N | C1 | 1.6° | 17.3° |
| N | S | N1 | C21 | 69.4° | 90.6° |
| S | N | C | C1 | 179.4° | 180.0° |
| S | N | C1 | C2 | 94.1° | 93.8° |
| S | N | C1 | H11 | 26.4° | 146.2° |
| S | N | C1 | H12 | 145.3° | 26.2° |
| S | N | C | H16 | 180.0° | 90.0° |
| S | N | C | H17 | 60.0° | 150.0° |
| S | N | C | H18 | 60.0° | 30.0° |
| N1 | C21 | C20 | C15 | 13.4° | 11.0° |
| N1 | C21 | C20 | H6 | 120.1° | 120.1° |
| N1 | C21 | C20 | H7 | 120.1° | 120.1° |
| N1 | C21 | C20 | C19 | 164.7° | 169.1° |
| N1 | C21 | H6 | H7 | 119.6° | 119.9° |
| C21 | N1 | C3 | H19 | 170.2° | 55.4° |
| C21 | N1 | C3 | H20 | 49.3° | 176.2° |
| C15 | C16 | C17 | H8 | 180.0° | 179.9° |
| C16 | C15 | C20 | C21 | 179.8° | 179.3° |
| C16 | C15 | C20 | C19 | 1.7° | 0.6° |
| C15 | C16 | C17 | CL | 179.7° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.2° |
| C16 | C15 | C4 | H1 | 39.5° | 39.6° |
| C20 | C15 | C16 | C17 | 2.0° | 0.3° |
| C15 | C20 | C21 | C19 | 178.1° | 179.9° |
| C15 | C20 | C19 | C18 | 0.3° | 0.4° |
| C20 | C15 | C4 | H1 | 142.7° | 140.5° |
| C15 | C20 | C21 | H6 | 133.5° | 131.1° |
| C15 | C20 | C21 | H7 | 106.8° | 109.0° |
| C20 | C15 | C16 | H8 | 178.0° | 179.6° |
| C15 | C20 | C19 | H10 | 179.7° | 179.5° |
| C | N | C1 | C2 | 85.3° | 86.2° |
| C | N | C1 | H11 | 154.2° | 33.8° |
| C | N | C1 | H12 | 35.3° | 153.8° |
| N | C | H16 | H17 | 120.0° | 120.0° |
| N | C | H16 | H18 | 120.0° | 120.0° |
| N | C | H17 | H18 | 120.0° | 120.0° |
| C16 | C17 | CL | C18 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.7° | 0.4° |
| C16 | C17 | C18 | H9 | 178.4° | 179.7° |
| N | C1 | C2 | H11 | 120.6° | 120.0° |
| N | C1 | C2 | H12 | 120.5° | 120.0° |
| N | C1 | C2 | O | 144.7° | 65.0° |
| N | C1 | H11 | H12 | 118.3° | 120.0° |
| N | C1 | C2 | H13 | 95.1° | 175.1° |
| N | C1 | C2 | H14 | 24.5° | 55.0° |
| C1 | N | C | H16 | 0.6° | 90.0° |
| C1 | N | C | H17 | 120.6° | 30.0° |
| C1 | N | C | H18 | 119.4° | 150.0° |
| C21 | C20 | C19 | C18 | 177.9° | 179.5° |
| C20 | C21 | H6 | H7 | 119.6° | 119.9° |
| C21 | C20 | C19 | H10 | 2.1° | 0.6° |
| C20 | C19 | C18 | C17 | 2.0° | 0.1° |
| C20 | C19 | C18 | H10 | 180.0° | 179.9° |
| C19 | C20 | C21 | H6 | 44.6° | 49.0° |
| C19 | C20 | C21 | H7 | 75.1° | 70.8° |
| C20 | C19 | C18 | H9 | 178.1° | 180.0° |
| C1 | C2 | O | H13 | 120.2° | 120.0° |
| C1 | C2 | O | H14 | 120.2° | 120.0° |
| C2 | C1 | H11 | H12 | 118.3° | 120.0° |
| C1 | C2 | H13 | H14 | 119.4° | 120.0° |
| C1 | C2 | O | H15 | 180.0° | 179.9° |
| O | C2 | C1 | H11 | 24.1° | 55.0° |
| O | C2 | C1 | H12 | 94.8° | 175.0° |
| O | C2 | H13 | H14 | 119.3° | 120.0° |
| CL | C17 | C18 | C19 | 178.4° | 179.7° |
| CL | C17 | C16 | H8 | 0.3° | 0.0° |
| CL | C17 | C18 | H9 | 1.6° | 0.2° |
| C17 | C18 | C19 | H9 | 180.0° | 179.9° |
| C18 | C17 | C16 | H8 | 179.7° | 179.9° |
| C17 | C18 | C19 | H10 | 178.0° | 180.0° |
| H1 | C4 | C3 | H19 | 66.7° | 48.4° |
| H1 | C4 | C3 | H20 | 54.2° | 72.4° |
| H4 | C10 | C11 | H23 | 0.4° | 0.1° |
| H5 | C13 | C12 | H22 | 1.0° | 0.0° |
| H9 | C18 | C19 | H10 | 1.9° | 0.1° |
| H11 | C1 | C2 | H13 | 144.3° | 65.0° |
| H11 | C1 | C2 | H14 | 96.1° | 175.0° |
| H12 | C1 | C2 | H13 | 25.4° | 55.0° |
| H12 | C1 | C2 | H14 | 145.0° | 65.0° |
| H13 | C2 | O | H15 | 59.8° | 60.1° |
| H14 | C2 | O | H15 | 59.8° | 60.0° |
| H16 | C | H17 | H18 | 120.0° | 120.1° |
| H22 | C12 | C11 | H23 | 0.9° | 0.1° |
