XOM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C5 | sing | 1.51Å | 1.48Å | |
| CL25 | C6 | sing | 1.74Å | 1.71Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C18 | sing | 1.51Å | 1.47Å | |
| C18 | O24 | sing | 1.43Å | 1.41Å | |
| O24 | C15 | sing | 1.43Å | 1.42Å | |
| C15 | C12 | sing | 1.54Å | 1.54Å | |
| C15 | C11 | sing | 1.54Å | 1.53Å | |
| C12 | N20 | sing | 1.48Å | 1.44Å | |
| C11 | N20 | sing | 1.48Å | 1.45Å | |
| N20 | C8 | sing | 1.35Å | 1.36Å | |
| C8 | O22 | doub | 1.21Å | 1.22Å | |
| C8 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | C10 | sing | 1.54Å | 1.56Å | |
| C14 | C9 | sing | 1.54Å | 1.55Å | |
| C10 | C16 | sing | 1.53Å | 1.55Å | |
| C16 | C9 | sing | 1.53Å | 1.56Å | |
| C16 | C13 | sing | 1.53Å | 1.52Å | |
| C16 | N19 | sing | 1.46Å | 1.45Å | |
| C13 | O23 | sing | 1.46Å | 1.46Å | |
| N19 | C7 | sing | 1.34Å | 1.38Å | |
| O23 | C7 | sing | 1.34Å | 1.39Å | |
| C7 | O21 | doub | 1.21Å | 1.23Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| N19 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C5 | C6 | 120.5° | 120.0° |
| C17 | C5 | C2 | 120.1° | 120.0° |
| C5 | C17 | H6 | 109.5° | 109.5° |
| C5 | C17 | H7 | 109.4° | 109.5° |
| C5 | C17 | H8 | 109.5° | 109.4° |
| CL25 | C6 | C5 | 118.2° | 120.0° |
| CL25 | C6 | C3 | 119.9° | 120.0° |
| C6 | C5 | C2 | 119.4° | 120.0° |
| C5 | C6 | C3 | 121.9° | 120.0° |
| C5 | C2 | C1 | 119.3° | 120.0° |
| C5 | C2 | H10 | 120.3° | 120.0° |
| C6 | C3 | C4 | 118.2° | 120.0° |
| C6 | C3 | H11 | 120.9° | 120.0° |
| C2 | C1 | C4 | 120.7° | 120.1° |
| C2 | C1 | H9 | 119.7° | 120.0° |
| C1 | C2 | H10 | 120.4° | 120.0° |
| C3 | C4 | C1 | 120.5° | 120.0° |
| C3 | C4 | C18 | 120.6° | 120.0° |
| C4 | C3 | H11 | 120.9° | 120.1° |
| C1 | C4 | C18 | 118.9° | 120.0° |
| C4 | C1 | H9 | 119.6° | 119.9° |
| C4 | C18 | O24 | 108.6° | 109.5° |
| C4 | C18 | H19 | 109.7° | 109.5° |
| C4 | C18 | H20 | 109.7° | 109.5° |
| C18 | O24 | C15 | 108.5° | 114.0° |
| O24 | C18 | H19 | 109.7° | 109.5° |
| O24 | C18 | H20 | 109.7° | 109.4° |
| O24 | C15 | C12 | 116.5° | 113.7° |
| O24 | C15 | C11 | 115.7° | 113.8° |
| O24 | C15 | H5 | 112.7° | 113.0° |
| C12 | C15 | C11 | 87.8° | 86.3° |
| C15 | C12 | N20 | 81.7° | 86.1° |
| C12 | C15 | H5 | 110.9° | 113.7° |
| C15 | C12 | H16 | 115.9° | 113.8° |
| C15 | C12 | H17 | 115.9° | 113.8° |
| C15 | C11 | N20 | 81.5° | 86.1° |
| C11 | C15 | H5 | 110.9° | 113.8° |
| C15 | C11 | H14 | 115.9° | 113.7° |
| C15 | C11 | H15 | 116.0° | 113.8° |
| C12 | N20 | C11 | 94.9° | 91.0° |
| C12 | N20 | C8 | 125.7° | 134.5° |
| N20 | C12 | H16 | 115.9° | 113.7° |
| N20 | C12 | H17 | 115.9° | 113.8° |
| C11 | N20 | C8 | 127.7° | 134.5° |
| N20 | C11 | H14 | 116.0° | 113.8° |
| N20 | C11 | H15 | 115.9° | 113.8° |
| N20 | C8 | O22 | 122.1° | 120.0° |
| N20 | C8 | C14 | 114.2° | 120.0° |
| O22 | C8 | C14 | 123.7° | 120.0° |
| C8 | C14 | C10 | 124.6° | 113.6° |
| C8 | C14 | C9 | 113.6° | 113.6° |
| C8 | C14 | H18 | 109.8° | 112.9° |
| C10 | C14 | C9 | 88.1° | 87.3° |
| C14 | C10 | C16 | 86.0° | 86.8° |
| C14 | C10 | H1 | 115.0° | 113.7° |
| C14 | C10 | H2 | 115.0° | 113.8° |
| C10 | C14 | H18 | 109.2° | 113.5° |
| C14 | C9 | C16 | 86.2° | 86.8° |
| C14 | C9 | H12 | 114.9° | 113.6° |
| C14 | C9 | H13 | 114.9° | 113.6° |
| C9 | C14 | H18 | 109.4° | 113.7° |
| C10 | C16 | C9 | 87.9° | 88.1° |
| C10 | C16 | C13 | 122.2° | 115.8° |
| C10 | C16 | N19 | 118.9° | 116.2° |
| C16 | C10 | H1 | 115.0° | 113.6° |
| C16 | C10 | H2 | 115.0° | 113.7° |
| C9 | C16 | C13 | 116.6° | 115.7° |
| C9 | C16 | N19 | 112.7° | 116.2° |
| C16 | C9 | H12 | 114.9° | 113.7° |
| C16 | C9 | H13 | 115.0° | 113.8° |
| C13 | C16 | N19 | 99.5° | 104.8° |
| C16 | C13 | O23 | 101.8° | 103.5° |
| C16 | C13 | H3 | 111.3° | 110.5° |
| C16 | C13 | H4 | 111.3° | 110.9° |
| C16 | N19 | C7 | 109.6° | 108.4° |
| C16 | N19 | H21 | 125.2° | 125.8° |
| C13 | O23 | C7 | 109.6° | 109.5° |
| O23 | C13 | H3 | 111.4° | 110.6° |
| O23 | C13 | H4 | 111.3° | 110.6° |
| N19 | C7 | O23 | 106.4° | 113.8° |
| N19 | C7 | O21 | 128.0° | 123.1° |
| C7 | N19 | H21 | 125.2° | 125.8° |
| O23 | C7 | O21 | 125.6° | 123.1° |
| H1 | C10 | H2 | 109.5° | 112.9° |
| H3 | C13 | H4 | 109.5° | 110.5° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H6 | C17 | H8 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 112.9° |
| H14 | C11 | H15 | 109.5° | 113.0° |
| H16 | C12 | H17 | 109.5° | 113.1° |
| H19 | C18 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C5 | C6 | CL25 | 0.2° | 0.3° |
| C17 | C5 | C6 | C2 | 179.9° | 179.7° |
| C17 | C5 | C6 | C3 | 180.0° | 180.0° |
| C17 | C5 | C2 | C1 | 180.0° | 180.0° |
| C5 | C17 | H6 | H7 | 120.0° | 120.0° |
| C5 | C17 | H6 | H8 | 120.0° | 120.0° |
| C5 | C17 | H7 | H8 | 120.0° | 120.0° |
| C17 | C5 | C2 | H10 | 0.0° | 0.0° |
| CL25 | C6 | C5 | C3 | 179.8° | 179.7° |
| CL25 | C6 | C5 | C2 | 180.0° | 180.0° |
| CL25 | C6 | C3 | C4 | 180.0° | 179.7° |
| CL25 | C6 | C3 | H11 | 0.0° | 0.3° |
| C6 | C5 | C2 | C1 | 0.1° | 0.3° |
| C5 | C6 | C3 | C4 | 0.1° | 0.1° |
| C6 | C5 | C17 | H6 | 90.1° | 90.0° |
| C6 | C5 | C17 | H7 | 149.9° | 150.0° |
| C6 | C5 | C17 | H8 | 29.9° | 30.0° |
| C6 | C5 | C2 | H10 | 179.9° | 179.7° |
| C5 | C6 | C3 | H11 | 179.9° | 180.0° |
| C2 | C5 | C6 | C3 | 0.1° | 0.3° |
| C5 | C2 | C1 | H10 | 180.0° | 180.0° |
| C5 | C2 | C1 | C4 | 0.2° | 0.0° |
| C2 | C5 | C17 | H6 | 90.1° | 90.3° |
| C2 | C5 | C17 | H7 | 29.9° | 29.8° |
| C2 | C5 | C17 | H8 | 149.9° | 149.7° |
| C5 | C2 | C1 | H9 | 179.8° | 179.9° |
| C6 | C3 | C4 | H11 | 180.0° | 180.0° |
| C6 | C3 | C4 | C1 | 0.2° | 0.2° |
| C6 | C3 | C4 | C18 | 179.8° | 180.0° |
| C2 | C1 | C4 | C3 | 0.2° | 0.3° |
| C2 | C1 | C4 | H9 | 180.0° | 179.9° |
| C2 | C1 | C4 | C18 | 179.8° | 180.0° |
| C3 | C4 | C1 | C18 | 179.6° | 179.7° |
| C3 | C4 | C18 | O24 | 139.5° | 90.3° |
| C3 | C4 | C1 | H9 | 179.8° | 179.8° |
| C3 | C4 | C18 | H19 | 100.6° | 29.7° |
| C3 | C4 | C18 | H20 | 19.6° | 149.8° |
| C1 | C4 | C18 | O24 | 40.9° | 90.0° |
| C4 | C1 | C2 | H10 | 179.8° | 180.0° |
| C1 | C4 | C3 | H11 | 179.8° | 179.7° |
| C1 | C4 | C18 | H19 | 79.0° | 150.0° |
| C1 | C4 | C18 | H20 | 160.8° | 30.0° |
| C4 | C18 | O24 | H19 | 119.9° | 120.0° |
| C4 | C18 | O24 | H20 | 119.9° | 120.0° |
| C4 | C18 | O24 | C15 | 97.5° | 180.0° |
| C18 | C4 | C1 | H9 | 0.2° | 0.1° |
| C18 | C4 | C3 | H11 | 0.2° | 0.0° |
| C4 | C18 | H19 | H20 | 120.4° | 120.0° |
| C18 | O24 | C15 | C12 | 71.3° | 150.0° |
| C18 | O24 | C15 | C11 | 172.4° | 113.4° |
| C18 | O24 | C15 | H5 | 58.5° | 18.4° |
| O24 | C18 | H19 | H20 | 120.4° | 120.0° |
| O24 | C15 | C12 | C11 | 117.8° | 114.4° |
| O24 | C15 | C12 | H5 | 130.7° | 131.2° |
| O24 | C15 | C11 | H5 | 130.0° | 131.3° |
| O24 | C15 | C12 | N20 | 144.8° | 138.0° |
| O24 | C15 | C11 | N20 | 145.4° | 137.9° |
| O24 | C15 | C11 | H14 | 99.8° | 107.7° |
| O24 | C15 | C11 | H15 | 30.6° | 23.6° |
| O24 | C15 | C12 | H16 | 30.0° | 23.7° |
| O24 | C15 | C12 | H17 | 100.4° | 107.8° |
| C15 | O24 | C18 | H19 | 142.6° | 60.0° |
| C15 | O24 | C18 | H20 | 22.4° | 60.0° |
| C12 | C15 | C11 | H5 | 111.5° | 114.3° |
| C15 | C12 | N20 | H16 | 114.8° | 114.3° |
| C15 | C12 | N20 | H17 | 114.8° | 114.3° |
| C12 | C15 | C11 | N20 | 26.9° | 23.6° |
| C15 | C12 | N20 | C8 | 173.6° | 155.4° |
| C12 | C15 | C11 | H14 | 141.6° | 138.0° |
| C12 | C15 | C11 | H15 | 87.9° | 90.7° |
| C15 | C12 | H16 | H17 | 133.4° | 131.8° |
| C15 | C11 | N20 | H14 | 114.8° | 114.3° |
| C15 | C11 | N20 | H15 | 114.8° | 114.3° |
| C15 | C11 | N20 | C8 | 172.7° | 155.3° |
| C15 | C11 | H14 | H15 | 133.5° | 131.7° |
| C11 | C15 | C12 | H16 | 87.8° | 90.6° |
| C11 | C15 | C12 | H17 | 141.9° | 137.9° |
| C12 | N20 | C11 | C8 | 143.7° | 180.0° |
| C12 | N20 | C8 | O22 | 25.9° | 180.0° |
| C12 | N20 | C8 | C14 | 156.3° | 0.0° |
| N20 | C12 | C15 | H5 | 84.5° | 90.8° |
| C12 | N20 | C11 | H14 | 143.7° | 138.9° |
| C12 | N20 | C11 | H15 | 85.8° | 89.7° |
| N20 | C12 | H16 | H17 | 133.3° | 131.7° |
| C11 | N20 | C8 | O22 | 159.4° | 0.0° |
| C11 | N20 | C8 | C14 | 22.9° | 180.0° |
| N20 | C11 | C15 | H5 | 84.7° | 90.7° |
| N20 | C11 | H14 | H15 | 133.5° | 131.8° |
| C11 | N20 | C12 | H16 | 86.0° | 89.6° |
| C11 | N20 | C12 | H17 | 143.6° | 138.9° |
| N20 | C8 | O22 | C14 | 177.6° | 180.0° |
| N20 | C8 | C14 | C10 | 55.1° | 180.0° |
| N20 | C8 | C14 | C9 | 160.0° | 82.4° |
| C8 | N20 | C11 | H14 | 72.6° | 41.1° |
| C8 | N20 | C11 | H15 | 57.9° | 90.4° |
| C8 | N20 | C12 | H16 | 58.8° | 90.4° |
| C8 | N20 | C12 | H17 | 71.6° | 41.1° |
| N20 | C8 | C14 | H18 | 77.2° | 48.9° |
| O22 | C8 | C14 | C10 | 127.2° | 0.0° |
| O22 | C8 | C14 | C9 | 22.3° | 97.6° |
| O22 | C8 | C14 | H18 | 100.5° | 131.1° |
| C8 | C14 | C10 | C9 | 117.6° | 114.6° |
| C8 | C14 | C10 | H18 | 132.5° | 130.7° |
| C8 | C14 | C9 | H18 | 123.0° | 130.9° |
| C8 | C14 | C10 | C16 | 143.3° | 89.9° |
| C8 | C14 | C9 | C16 | 152.9° | 89.9° |
| C8 | C14 | C10 | H1 | 100.9° | 155.6° |
| C8 | C14 | C10 | H2 | 27.6° | 24.5° |
| C8 | C14 | C9 | H12 | 37.1° | 24.6° |
| C8 | C14 | C9 | H13 | 91.3° | 155.5° |
| C10 | C14 | C9 | H18 | 109.7° | 114.6° |
| C14 | C10 | C16 | H1 | 115.7° | 114.5° |
| C14 | C10 | C16 | H2 | 115.7° | 114.6° |
| C10 | C14 | C9 | C16 | 25.5° | 24.7° |
| C14 | C10 | C16 | C13 | 95.0° | 142.7° |
| C14 | C10 | C16 | N19 | 140.3° | 93.6° |
| C14 | C10 | H1 | H2 | 131.2° | 131.5° |
| C10 | C14 | C9 | H12 | 90.2° | 139.2° |
| C10 | C14 | C9 | H13 | 141.4° | 89.9° |
| C14 | C9 | C16 | H12 | 115.8° | 114.4° |
| C14 | C9 | C16 | H13 | 115.8° | 114.4° |
| C14 | C9 | C16 | C13 | 99.6° | 142.7° |
| C14 | C9 | C16 | N19 | 146.3° | 93.6° |
| C9 | C14 | C10 | H1 | 141.4° | 89.8° |
| C9 | C14 | C10 | H2 | 90.0° | 139.1° |
| C14 | C9 | H12 | H13 | 131.1° | 131.2° |
| C10 | C16 | C9 | C13 | 125.3° | 117.8° |
| C10 | C16 | C9 | N19 | 120.6° | 118.5° |
| C10 | C16 | C13 | N19 | 133.2° | 129.4° |
| C10 | C16 | C13 | O23 | 166.4° | 129.4° |
| C10 | C16 | N19 | C7 | 170.1° | 129.1° |
| C16 | C10 | H1 | H2 | 131.2° | 131.3° |
| C10 | C16 | C13 | H3 | 74.8° | 112.1° |
| C10 | C16 | C13 | H4 | 47.6° | 10.8° |
| C10 | C16 | C9 | H12 | 90.1° | 139.3° |
| C10 | C16 | C9 | H13 | 141.5° | 89.6° |
| C16 | C10 | C14 | H18 | 84.2° | 139.4° |
| C10 | C16 | N19 | H21 | 9.9° | 51.0° |
| C9 | C16 | C13 | N19 | 121.4° | 129.5° |
| C9 | C16 | C13 | O23 | 88.2° | 129.5° |
| C9 | C16 | N19 | C7 | 89.3° | 129.3° |
| C9 | C16 | C10 | H1 | 141.2° | 89.7° |
| C9 | C16 | C10 | H2 | 90.3° | 139.4° |
| C9 | C16 | C13 | H3 | 30.6° | 11.0° |
| C9 | C16 | C13 | H4 | 153.1° | 111.9° |
| C16 | C9 | H12 | H13 | 131.1° | 131.5° |
| C16 | C9 | C14 | H18 | 84.1° | 139.2° |
| C9 | C16 | N19 | H21 | 90.8° | 50.6° |
| C16 | C13 | O23 | H3 | 118.8° | 118.4° |
| C16 | C13 | O23 | H4 | 118.7° | 118.8° |
| C13 | C16 | N19 | C7 | 34.9° | 0.1° |
| C16 | C13 | O23 | C7 | 22.8° | 0.1° |
| C13 | C16 | C10 | H1 | 20.7° | 28.2° |
| C13 | C16 | C10 | H2 | 149.3° | 102.8° |
| C16 | C13 | H3 | H4 | 123.5° | 123.1° |
| C13 | C16 | C9 | H12 | 144.6° | 102.9° |
| C13 | C16 | C9 | H13 | 16.2° | 28.3° |
| C13 | C16 | N19 | H21 | 145.1° | 179.8° |
| N19 | C16 | C13 | O23 | 33.2° | 0.0° |
| C16 | N19 | C7 | H21 | 180.0° | 179.9° |
| C16 | N19 | C7 | O23 | 22.0° | 0.2° |
| C16 | N19 | C7 | O21 | 158.0° | 180.0° |
| N19 | C16 | C10 | H1 | 104.0° | 151.9° |
| N19 | C16 | C10 | H2 | 24.6° | 20.9° |
| N19 | C16 | C13 | H3 | 152.0° | 118.5° |
| N19 | C16 | C13 | H4 | 85.5° | 118.6° |
| N19 | C16 | C9 | H12 | 30.5° | 20.8° |
| N19 | C16 | C9 | H13 | 97.9° | 152.0° |
| C13 | O23 | C7 | N19 | 1.7° | 0.2° |
| C13 | O23 | C7 | O21 | 178.2° | 180.0° |
| O23 | C13 | H3 | H4 | 123.6° | 122.8° |
| N19 | C7 | O23 | O21 | 180.0° | 179.8° |
| C7 | O23 | C13 | H3 | 141.5° | 118.5° |
| C7 | O23 | C13 | H4 | 96.0° | 118.7° |
| O23 | C7 | N19 | H21 | 158.0° | 179.7° |
| O21 | C7 | N19 | H21 | 22.0° | 0.1° |
| H1 | C10 | C14 | H18 | 31.5° | 24.9° |
| H2 | C10 | C14 | H18 | 160.1° | 106.2° |
| H5 | C15 | C11 | H14 | 30.1° | 23.6° |
| H5 | C15 | C11 | H15 | 160.6° | 155.0° |
| H5 | C15 | C12 | H16 | 160.7° | 154.9° |
| H5 | C15 | C12 | H17 | 30.3° | 23.5° |
| H6 | C17 | H7 | H8 | 120.0° | 120.0° |
| H9 | C1 | C2 | H10 | 0.2° | 0.1° |
| H12 | C9 | C14 | H18 | 160.1° | 106.2° |
| H13 | C9 | C14 | H18 | 31.7° | 24.6° |
