HMX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C3 | sing | 1.38Å | 1.37Å | |
| O1 | C5 | doub | 1.22Å | 1.22Å | |
| C3 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| N6 | C12 | sing | 1.36Å | 1.33Å | |
| C5 | C4 | sing | 1.48Å | 1.48Å | |
| C5 | N5 | sing | 1.34Å | 1.35Å | |
| N1 | C2 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C10 | C9 | sing | 1.54Å | 1.53Å | |
| C12 | N5 | doub | 1.32Å | 1.33Å | |
| C12 | N7 | sing | 1.36Å | 1.33Å | |
| C11 | N4 | sing | 1.44Å | 1.46Å | |
| C2 | N4 | sing | 1.38Å | 1.41Å | |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.50Å | 1.53Å | |
| N2 | C1 | sing | 1.32Å | 1.33Å | Aromatic |
| N4 | C6 | sing | 1.48Å | 1.47Å | |
| C1 | CL1 | sing | 1.74Å | 1.78Å | |
| C8 | C7 | sing | 1.54Å | 1.52Å | |
| C6 | C7 | sing | 1.46Å | 1.53Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| N7 | H14 | sing | 0.97Å | 1.00Å | |
| N7 | H15 | sing | 0.97Å | 1.00Å | |
| N6 | H16 | sing | 0.97Å | 1.00Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C3 | N1 | 118.1° | 120.1° |
| N3 | C3 | C4 | 123.0° | 120.1° |
| C3 | N3 | H17 | 109.5° | 119.9° |
| C3 | N3 | H18 | 109.5° | 120.0° |
| O1 | C5 | C4 | 118.7° | 120.0° |
| O1 | C5 | N5 | 126.2° | 120.0° |
| N1 | C3 | C4 | 118.8° | 119.8° |
| C3 | N1 | C2 | 121.5° | 120.0° |
| C3 | C4 | C5 | 124.8° | 120.1° |
| C3 | C4 | N2 | 120.1° | 119.9° |
| N6 | C12 | N5 | 121.2° | 120.0° |
| N6 | C12 | N7 | 119.8° | 120.0° |
| C12 | N6 | H16 | 120.0° | 120.0° |
| C12 | N6 | H13 | 120.0° | 120.0° |
| C4 | C5 | N5 | 115.1° | 120.0° |
| C5 | C4 | N2 | 115.0° | 120.0° |
| C5 | N5 | C12 | 126.2° | 120.0° |
| N1 | C2 | N4 | 118.5° | 120.0° |
| N1 | C2 | C1 | 117.9° | 120.1° |
| C4 | N2 | C1 | 120.3° | 120.0° |
| C11 | C10 | C9 | 116.9° | 112.3° |
| C10 | C11 | N4 | 110.9° | 111.9° |
| C11 | C10 | H9 | 107.6° | 108.9° |
| C11 | C10 | H10 | 107.6° | 108.9° |
| C10 | C11 | H11 | 109.1° | 109.0° |
| C10 | C11 | H12 | 109.1° | 109.0° |
| C10 | C9 | C8 | 115.3° | 113.0° |
| C10 | C9 | H7 | 108.0° | 108.7° |
| C10 | C9 | H8 | 108.0° | 108.7° |
| C9 | C10 | H9 | 107.6° | 109.0° |
| C9 | C10 | H10 | 107.6° | 108.9° |
| N5 | C12 | N7 | 119.0° | 120.0° |
| C12 | N7 | H14 | 120.0° | 120.0° |
| C12 | N7 | H15 | 120.0° | 120.0° |
| C11 | N4 | C2 | 119.0° | 111.0° |
| C11 | N4 | C6 | 119.0° | 109.5° |
| N4 | C11 | H11 | 109.1° | 109.0° |
| N4 | C11 | H12 | 109.1° | 109.0° |
| N4 | C2 | C1 | 123.6° | 119.9° |
| C2 | N4 | C6 | 121.9° | 111.0° |
| C2 | C1 | N2 | 121.4° | 120.2° |
| C2 | C1 | CL1 | 124.6° | 119.9° |
| C9 | C8 | C7 | 113.9° | 108.8° |
| C9 | C8 | H5 | 108.4° | 109.6° |
| C9 | C8 | H6 | 108.4° | 109.7° |
| C8 | C9 | H7 | 108.0° | 108.7° |
| C8 | C9 | H8 | 108.0° | 108.8° |
| N2 | C1 | CL1 | 114.0° | 119.9° |
| N4 | C6 | C7 | 111.3° | 112.9° |
| N4 | C6 | H1 | 109.0° | 108.8° |
| N4 | C6 | H2 | 109.0° | 108.7° |
| C8 | C7 | C6 | 112.1° | 111.6° |
| C8 | C7 | H3 | 108.8° | 109.1° |
| C8 | C7 | H4 | 108.8° | 109.0° |
| C7 | C8 | H5 | 108.4° | 109.6° |
| C7 | C8 | H6 | 108.4° | 109.6° |
| C7 | C6 | H1 | 109.0° | 108.8° |
| C7 | C6 | H2 | 109.0° | 108.8° |
| C6 | C7 | H3 | 108.8° | 109.1° |
| C6 | C7 | H4 | 108.8° | 109.0° |
| H1 | C6 | H2 | 109.5° | 108.7° |
| H3 | C7 | H4 | 109.5° | 109.1° |
| H5 | C8 | H6 | 109.5° | 109.6° |
| H7 | C9 | H8 | 109.5° | 108.8° |
| H9 | C10 | H10 | 109.5° | 108.8° |
| H11 | C11 | H12 | 109.5° | 109.0° |
| H14 | N7 | H15 | 120.0° | 120.0° |
| H16 | N6 | H13 | 120.0° | 120.0° |
| H17 | N3 | H18 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C3 | N1 | C4 | 177.4° | 179.7° |
| N3 | C3 | C4 | C5 | 3.2° | 0.3° |
| N3 | C3 | N1 | C2 | 180.0° | 180.0° |
| N3 | C3 | C4 | N2 | 179.4° | 180.0° |
| C3 | N3 | H17 | H18 | 120.0° | 180.0° |
| O1 | C5 | C4 | C3 | 11.3° | 5.7° |
| O1 | C5 | C4 | N5 | 179.0° | 180.0° |
| O1 | C5 | C4 | N2 | 165.1° | 174.6° |
| O1 | C5 | N5 | C12 | 0.3° | 53.0° |
| N1 | C3 | C4 | C5 | 179.5° | 180.0° |
| N1 | C3 | C4 | N2 | 3.3° | 0.3° |
| C3 | N1 | C2 | N4 | 178.8° | 180.0° |
| C3 | N1 | C2 | C1 | 1.2° | 0.1° |
| N1 | C3 | N3 | H17 | 0.0° | 5.5° |
| N1 | C3 | N3 | H18 | 120.0° | 174.5° |
| C3 | C4 | C5 | N2 | 176.4° | 179.7° |
| C3 | C4 | C5 | N5 | 169.8° | 174.3° |
| C4 | C3 | N1 | C2 | 2.5° | 0.3° |
| C3 | C4 | N2 | C1 | 2.7° | 0.0° |
| C4 | C3 | N3 | H17 | 177.3° | 174.8° |
| C4 | C3 | N3 | H18 | 62.7° | 5.2° |
| N6 | C12 | N5 | C5 | 1.4° | 174.3° |
| N6 | C12 | N5 | N7 | 179.8° | 179.9° |
| N6 | C12 | N7 | H14 | 179.8° | 175.2° |
| N6 | C12 | N7 | H15 | 0.1° | 4.9° |
| C12 | N6 | H16 | H13 | 180.0° | 180.0° |
| C4 | C5 | N5 | C12 | 178.6° | 126.9° |
| C5 | C4 | N2 | C1 | 179.3° | 179.7° |
| N5 | C5 | C4 | N2 | 13.8° | 5.5° |
| C5 | N5 | C12 | N7 | 178.8° | 5.7° |
| N1 | C2 | N4 | C11 | 13.8° | 0.1° |
| N1 | C2 | N4 | C1 | 177.5° | 179.9° |
| N1 | C2 | C1 | N2 | 0.6° | 0.2° |
| N1 | C2 | N4 | C6 | 164.0° | 122.0° |
| N1 | C2 | C1 | CL1 | 179.2° | 180.0° |
| C4 | N2 | C1 | C2 | 1.4° | 0.2° |
| C4 | N2 | C1 | CL1 | 179.9° | 180.0° |
| C11 | C10 | C9 | H9 | 121.1° | 120.7° |
| C11 | C10 | C9 | H10 | 121.1° | 120.7° |
| C10 | C11 | N4 | H11 | 120.2° | 120.6° |
| C10 | C11 | N4 | H12 | 120.2° | 120.6° |
| C10 | C11 | N4 | C2 | 100.8° | 140.7° |
| C11 | C10 | C9 | C8 | 66.4° | 41.7° |
| C10 | C11 | N4 | C6 | 77.1° | 96.4° |
| C11 | C10 | C9 | H7 | 172.7° | 162.6° |
| C11 | C10 | C9 | H8 | 54.4° | 79.2° |
| C11 | C10 | H9 | H10 | 116.6° | 118.5° |
| C10 | C11 | H11 | H12 | 119.3° | 118.8° |
| C9 | C10 | C11 | N4 | 2.6° | 41.1° |
| C10 | C9 | C8 | H7 | 120.9° | 120.8° |
| C10 | C9 | C8 | H8 | 120.8° | 120.8° |
| C10 | C9 | C8 | C7 | 27.2° | 92.2° |
| C10 | C9 | C8 | H5 | 93.5° | 27.6° |
| C10 | C9 | C8 | H6 | 147.8° | 147.9° |
| C10 | C9 | H7 | H8 | 117.3° | 118.2° |
| C9 | C10 | H9 | H10 | 116.6° | 118.7° |
| C9 | C10 | C11 | H11 | 122.9° | 79.5° |
| C9 | C10 | C11 | H12 | 117.6° | 161.7° |
| N5 | C12 | N7 | H14 | 0.0° | 4.7° |
| N5 | C12 | N7 | H15 | 180.0° | 175.2° |
| N5 | C12 | N6 | H16 | 179.8° | 0.0° |
| N5 | C12 | N6 | H13 | 0.2° | 180.0° |
| C12 | N7 | H14 | H15 | 180.0° | 179.9° |
| N7 | C12 | N6 | H16 | 0.0° | 180.0° |
| N7 | C12 | N6 | H13 | 180.0° | 0.1° |
| C11 | N4 | C2 | C6 | 177.8° | 122.0° |
| C11 | N4 | C2 | C1 | 168.7° | 180.0° |
| C11 | N4 | C6 | C7 | 35.2° | 83.3° |
| C11 | N4 | C6 | H1 | 155.5° | 155.8° |
| C11 | N4 | C6 | H2 | 85.0° | 37.6° |
| N4 | C11 | C10 | H9 | 123.7° | 161.8° |
| N4 | C11 | C10 | H10 | 118.4° | 79.7° |
| N4 | C11 | H11 | H12 | 119.4° | 118.8° |
| N4 | C2 | C1 | N2 | 178.1° | 179.7° |
| N4 | C2 | C1 | CL1 | 3.3° | 0.1° |
| C2 | N4 | C6 | C7 | 142.6° | 153.9° |
| C2 | N4 | C6 | H1 | 22.4° | 33.0° |
| C2 | N4 | C6 | H2 | 97.1° | 85.2° |
| C2 | N4 | C11 | H11 | 19.4° | 98.7° |
| C2 | N4 | C11 | H12 | 139.0° | 20.1° |
| C2 | C1 | N2 | CL1 | 178.8° | 179.8° |
| C1 | C2 | N4 | C6 | 13.5° | 58.0° |
| C9 | C8 | C7 | H5 | 120.6° | 119.8° |
| C9 | C8 | C7 | H6 | 120.7° | 119.9° |
| C9 | C8 | C7 | C6 | 61.3° | 77.2° |
| C9 | C8 | C7 | H3 | 59.1° | 162.3° |
| C9 | C8 | C7 | H4 | 178.3° | 43.3° |
| C9 | C8 | H5 | H6 | 118.0° | 120.4° |
| C8 | C9 | H7 | H8 | 117.3° | 118.3° |
| C8 | C9 | C10 | H9 | 54.7° | 79.0° |
| C8 | C9 | C10 | H10 | 172.5° | 162.4° |
| N4 | C6 | C7 | C8 | 61.0° | 61.3° |
| N4 | C6 | C7 | H1 | 120.2° | 120.9° |
| N4 | C6 | C7 | H2 | 120.2° | 120.8° |
| N4 | C6 | H1 | H2 | 119.2° | 118.2° |
| N4 | C6 | C7 | H3 | 59.4° | 178.2° |
| N4 | C6 | C7 | H4 | 178.6° | 59.2° |
| C6 | N4 | C11 | H11 | 162.7° | 24.2° |
| C6 | N4 | C11 | H12 | 43.1° | 143.0° |
| C8 | C7 | C6 | H3 | 120.4° | 120.5° |
| C8 | C7 | C6 | H4 | 120.4° | 120.5° |
| C8 | C7 | C6 | H1 | 59.3° | 177.8° |
| C8 | C7 | C6 | H2 | 178.8° | 59.5° |
| C8 | C7 | H3 | H4 | 118.8° | 118.9° |
| C7 | C8 | H5 | H6 | 118.0° | 120.3° |
| C7 | C8 | C9 | H7 | 148.0° | 147.0° |
| C7 | C8 | C9 | H8 | 93.7° | 28.6° |
| C7 | C6 | H1 | H2 | 119.2° | 118.4° |
| C6 | C7 | H3 | H4 | 118.8° | 119.0° |
| C6 | C7 | C8 | H5 | 178.0° | 42.6° |
| C6 | C7 | C8 | H6 | 59.3° | 162.8° |
| H1 | C6 | C7 | H3 | 179.7° | 57.3° |
| H1 | C6 | C7 | H4 | 61.1° | 61.7° |
| H2 | C6 | C7 | H3 | 60.8° | 61.1° |
| H2 | C6 | C7 | H4 | 58.4° | 179.9° |
| H3 | C7 | C8 | H5 | 61.6° | 77.9° |
| H3 | C7 | C8 | H6 | 179.7° | 42.3° |
| H4 | C7 | C8 | H5 | 57.6° | 163.1° |
| H4 | C7 | C8 | H6 | 61.1° | 76.7° |
| H5 | C8 | C9 | H7 | 27.4° | 93.3° |
| H5 | C8 | C9 | H8 | 145.7° | 148.4° |
| H6 | C8 | C9 | H7 | 91.3° | 27.1° |
| H6 | C8 | C9 | H8 | 27.0° | 91.2° |
| H7 | C9 | C10 | H9 | 66.2° | 41.9° |
| H7 | C9 | C10 | H10 | 51.6° | 76.7° |
| H8 | C9 | C10 | H9 | 175.5° | 160.1° |
| H8 | C9 | C10 | H10 | 66.7° | 41.5° |
| H9 | C10 | C11 | H11 | 116.1° | 41.3° |
| H9 | C10 | C11 | H12 | 3.5° | 77.5° |
| H10 | C10 | C11 | H11 | 1.8° | 159.7° |
| H10 | C10 | C11 | H12 | 121.4° | 40.9° |
