XLL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | C4 | sing | 1.53Å | 1.59Å | |
| C2 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | CL8 | sing | 1.74Å | 1.74Å | |
| C7 | C9 | doub | 1.40Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.43Å | 1.42Å | |
| C9 | C12 | sing | 1.40Å | 1.33Å | Aromatic |
| C10 | N11 | trip | 1.14Å | 1.18Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.35Å | |
| O14 | C15 | sing | 1.43Å | 1.43Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | N17 | doub | 1.30Å | 1.34Å | Aromatic |
| C16 | C24 | sing | 1.46Å | 1.44Å | Aromatic |
| N17 | N18 | sing | 1.40Å | 1.38Å | Aromatic |
| N18 | C19 | sing | 1.37Å | 1.34Å | Aromatic |
| C19 | N20 | doub | 1.33Å | 1.34Å | Aromatic |
| C19 | C24 | sing | 1.41Å | 1.44Å | Aromatic |
| N20 | C21 | sing | 1.32Å | 1.37Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.44Å | Aromatic |
| C22 | C23 | sing | 1.37Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | H37 | sing | 1.09Å | 1.10Å | |
| C15 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.08Å | 1.08Å | |
| C22 | H40 | sing | 1.08Å | 1.08Å | |
| C23 | H41 | sing | 1.08Å | 1.08Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C1 | H25 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | sing | 1.09Å | 1.10Å | |
| C3 | H28 | sing | 1.09Å | 1.10Å | |
| C3 | H29 | sing | 1.09Å | 1.10Å | |
| C3 | H30 | sing | 1.09Å | 1.10Å | |
| C4 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | H33 | sing | 1.09Å | 1.10Å | |
| C4 | H31 | sing | 1.09Å | 1.10Å | |
| C6 | H34 | sing | 1.08Å | 1.08Å | |
| C12 | H35 | sing | 1.08Å | 1.08Å | |
| N18 | H38 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 106.6° | 109.5° |
| C1 | C2 | C4 | 106.4° | 109.4° |
| C1 | C2 | C5 | 113.5° | 109.5° |
| C2 | C1 | H27 | 109.5° | 109.4° |
| C2 | C1 | H25 | 109.4° | 109.5° |
| C2 | C1 | H26 | 109.5° | 109.5° |
| C3 | C2 | C4 | 111.5° | 109.5° |
| C3 | C2 | C5 | 114.1° | 109.5° |
| C2 | C3 | H28 | 109.5° | 109.5° |
| C2 | C3 | H29 | 109.5° | 109.5° |
| C2 | C3 | H30 | 109.4° | 109.5° |
| C4 | C2 | C5 | 104.6° | 109.5° |
| C2 | C4 | H32 | 109.5° | 109.4° |
| C2 | C4 | H33 | 109.5° | 109.5° |
| C2 | C4 | H31 | 109.4° | 109.5° |
| C2 | C5 | C6 | 124.1° | 119.9° |
| C2 | C5 | C13 | 121.9° | 119.9° |
| C6 | C5 | C13 | 114.0° | 120.3° |
| C5 | C6 | C7 | 122.7° | 120.2° |
| C5 | C6 | H34 | 118.6° | 119.9° |
| C5 | C13 | C12 | 121.3° | 120.1° |
| C5 | C13 | O14 | 118.0° | 120.0° |
| C6 | C7 | CL8 | 119.0° | 120.0° |
| C6 | C7 | C9 | 121.5° | 119.9° |
| C7 | C6 | H34 | 118.6° | 119.9° |
| CL8 | C7 | C9 | 119.4° | 120.0° |
| C7 | C9 | C10 | 124.4° | 120.1° |
| C7 | C9 | C12 | 118.3° | 119.7° |
| C10 | C9 | C12 | 117.2° | 120.1° |
| C9 | C10 | N11 | 177.3° | 180.0° |
| C9 | C12 | C13 | 122.1° | 119.8° |
| C9 | C12 | H35 | 119.0° | 120.1° |
| C12 | C13 | O14 | 120.7° | 119.9° |
| C13 | C12 | H35 | 119.0° | 120.1° |
| C13 | O14 | C15 | 117.9° | 117.0° |
| O14 | C15 | C16 | 110.2° | 109.5° |
| O14 | C15 | H37 | 109.3° | 109.5° |
| O14 | C15 | H36 | 109.3° | 109.5° |
| C15 | C16 | N17 | 120.1° | 126.1° |
| C15 | C16 | C24 | 129.7° | 126.2° |
| C16 | C15 | H37 | 109.3° | 109.5° |
| C16 | C15 | H36 | 109.3° | 109.4° |
| N17 | C16 | C24 | 110.0° | 107.7° |
| C16 | N17 | N18 | 106.6° | 110.1° |
| C16 | C24 | C19 | 104.7° | 106.4° |
| C16 | C24 | C23 | 137.8° | 134.3° |
| N17 | N18 | C19 | 112.7° | 109.2° |
| N17 | N18 | H38 | 123.6° | 125.4° |
| N18 | C19 | N20 | 127.2° | 133.6° |
| N18 | C19 | C24 | 106.1° | 106.6° |
| C19 | N18 | H38 | 123.7° | 125.4° |
| N20 | C19 | C24 | 126.7° | 119.8° |
| C19 | N20 | C21 | 114.4° | 121.5° |
| C19 | C24 | C23 | 117.5° | 119.3° |
| N20 | C21 | C22 | 123.6° | 121.6° |
| N20 | C21 | H39 | 118.2° | 119.2° |
| C21 | C22 | C23 | 119.1° | 119.6° |
| C22 | C21 | H39 | 118.2° | 119.2° |
| C21 | C22 | H40 | 120.4° | 120.2° |
| C22 | C23 | C24 | 118.5° | 118.2° |
| C23 | C22 | H40 | 120.4° | 120.2° |
| C22 | C23 | H41 | 120.8° | 120.9° |
| C24 | C23 | H41 | 120.7° | 121.0° |
| H37 | C15 | H36 | 109.5° | 109.5° |
| H27 | C1 | H25 | 109.5° | 109.5° |
| H27 | C1 | H26 | 109.5° | 109.4° |
| H25 | C1 | H26 | 109.5° | 109.5° |
| H28 | C3 | H29 | 109.5° | 109.5° |
| H28 | C3 | H30 | 109.5° | 109.4° |
| H29 | C3 | H30 | 109.5° | 109.4° |
| H32 | C4 | H33 | 109.5° | 109.5° |
| H32 | C4 | H31 | 109.4° | 109.5° |
| H33 | C4 | H31 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 115.7° | 120.0° |
| C1 | C2 | C3 | C5 | 126.1° | 120.0° |
| C1 | C2 | C4 | C5 | 120.5° | 120.0° |
| C1 | C2 | C5 | C6 | 6.6° | 0.0° |
| C1 | C2 | C5 | C13 | 175.0° | 180.0° |
| C2 | C1 | H27 | H25 | 120.0° | 120.0° |
| C2 | C1 | H27 | H26 | 120.0° | 120.0° |
| C2 | C1 | H25 | H26 | 120.0° | 120.0° |
| C1 | C2 | C3 | H28 | 180.0° | 60.0° |
| C1 | C2 | C3 | H29 | 60.0° | 180.0° |
| C1 | C2 | C3 | H30 | 60.0° | 60.0° |
| C1 | C2 | C4 | H32 | 180.0° | 60.0° |
| C1 | C2 | C4 | H33 | 60.0° | 180.0° |
| C1 | C2 | C4 | H31 | 60.0° | 60.0° |
| C3 | C2 | C4 | C5 | 123.7° | 120.0° |
| C3 | C2 | C5 | C6 | 129.0° | 120.0° |
| C3 | C2 | C5 | C13 | 52.6° | 60.0° |
| C3 | C2 | C1 | H27 | 180.0° | 60.0° |
| C3 | C2 | C1 | H25 | 60.0° | 180.0° |
| C3 | C2 | C1 | H26 | 60.0° | 59.9° |
| C2 | C3 | H28 | H29 | 120.0° | 120.0° |
| C2 | C3 | H28 | H30 | 120.0° | 120.0° |
| C2 | C3 | H29 | H30 | 120.0° | 120.0° |
| C3 | C2 | C4 | H32 | 64.2° | 180.0° |
| C3 | C2 | C4 | H33 | 55.8° | 60.0° |
| C3 | C2 | C4 | H31 | 175.8° | 60.0° |
| C4 | C2 | C5 | C6 | 109.0° | 120.0° |
| C4 | C2 | C5 | C13 | 69.4° | 60.0° |
| C4 | C2 | C1 | H27 | 60.9° | 180.0° |
| C4 | C2 | C1 | H25 | 59.1° | 60.0° |
| C4 | C2 | C1 | H26 | 179.0° | 60.0° |
| C4 | C2 | C3 | H28 | 64.3° | 60.0° |
| C4 | C2 | C3 | H29 | 175.7° | 60.1° |
| C4 | C2 | C3 | H30 | 55.7° | 180.0° |
| C2 | C4 | H32 | H33 | 120.0° | 120.0° |
| C2 | C4 | H32 | H31 | 120.0° | 120.0° |
| C2 | C4 | H33 | H31 | 120.0° | 120.0° |
| C2 | C5 | C6 | C13 | 178.5° | 180.0° |
| C2 | C5 | C6 | C7 | 177.4° | 180.0° |
| C2 | C5 | C13 | C12 | 177.1° | 179.8° |
| C2 | C5 | C13 | O14 | 1.6° | 0.0° |
| C5 | C2 | C1 | H27 | 53.6° | 60.0° |
| C5 | C2 | C1 | H25 | 173.6° | 60.0° |
| C5 | C2 | C1 | H26 | 66.5° | 179.9° |
| C5 | C2 | C3 | H28 | 53.9° | 180.0° |
| C5 | C2 | C3 | H29 | 66.1° | 60.0° |
| C5 | C2 | C3 | H30 | 173.9° | 60.0° |
| C5 | C2 | C4 | H32 | 59.5° | 60.0° |
| C5 | C2 | C4 | H33 | 179.5° | 60.0° |
| C5 | C2 | C4 | H31 | 60.4° | 180.0° |
| C2 | C5 | C6 | H34 | 2.7° | 0.0° |
| C5 | C6 | C7 | H34 | 180.0° | 180.0° |
| C5 | C6 | C7 | CL8 | 179.3° | 180.0° |
| C5 | C6 | C7 | C9 | 0.6° | 0.1° |
| C6 | C5 | C13 | C12 | 1.5° | 0.2° |
| C6 | C5 | C13 | O14 | 179.8° | 180.0° |
| C13 | C5 | C6 | C7 | 1.2° | 0.0° |
| C5 | C13 | C12 | C9 | 1.4° | 0.5° |
| C5 | C13 | C12 | O14 | 178.7° | 179.7° |
| C5 | C13 | O14 | C15 | 169.5° | 180.0° |
| C13 | C5 | C6 | H34 | 178.8° | 180.0° |
| C5 | C13 | C12 | H35 | 178.6° | 180.0° |
| C6 | C7 | CL8 | C9 | 178.7° | 180.0° |
| C6 | C7 | C9 | C10 | 179.5° | 180.0° |
| C6 | C7 | C9 | C12 | 0.4° | 0.3° |
| CL8 | C7 | C9 | C10 | 0.9° | 0.0° |
| CL8 | C7 | C9 | C12 | 179.0° | 179.8° |
| CL8 | C7 | C6 | H34 | 0.7° | 0.0° |
| C7 | C9 | C10 | C12 | 179.9° | 179.8° |
| C7 | C9 | C10 | N11 | 172.6° | 50.0° |
| C7 | C9 | C12 | C13 | 0.8° | 0.5° |
| C9 | C7 | C6 | H34 | 179.3° | 180.0° |
| C7 | C9 | C12 | H35 | 179.2° | 180.0° |
| C10 | C9 | C12 | C13 | 179.1° | 179.8° |
| C10 | C9 | C12 | H35 | 0.9° | 0.3° |
| C12 | C9 | C10 | N11 | 7.5° | 129.7° |
| C9 | C12 | C13 | H35 | 180.0° | 179.5° |
| C9 | C12 | C13 | O14 | 179.9° | 179.8° |
| C12 | C13 | O14 | C15 | 11.7° | 0.3° |
| C13 | O14 | C15 | C16 | 172.0° | 180.0° |
| C13 | O14 | C15 | H37 | 67.9° | 60.0° |
| C13 | O14 | C15 | H36 | 51.9° | 60.0° |
| O14 | C13 | C12 | H35 | 0.1° | 0.3° |
| O14 | C15 | C16 | H37 | 120.1° | 120.0° |
| O14 | C15 | C16 | H36 | 120.1° | 120.0° |
| O14 | C15 | C16 | N17 | 112.8° | 89.9° |
| O14 | C15 | C16 | C24 | 72.7° | 89.7° |
| O14 | C15 | H37 | H36 | 119.7° | 120.0° |
| C15 | C16 | N17 | C24 | 175.5° | 179.7° |
| C15 | C16 | N17 | N18 | 176.8° | 180.0° |
| C15 | C16 | C24 | C19 | 176.0° | 180.0° |
| C15 | C16 | C24 | C23 | 2.4° | 0.0° |
| C16 | C15 | H37 | H36 | 119.7° | 120.0° |
| C16 | N17 | N18 | C19 | 1.1° | 0.2° |
| N17 | C16 | C24 | C19 | 1.1° | 0.3° |
| N17 | C16 | C24 | C23 | 177.4° | 179.7° |
| N17 | C16 | C15 | H37 | 7.3° | 30.0° |
| N17 | C16 | C15 | H36 | 127.1° | 150.0° |
| C16 | N17 | N18 | H38 | 178.9° | 180.0° |
| C24 | C16 | N17 | N18 | 1.3° | 0.3° |
| C16 | C24 | C19 | N18 | 0.4° | 0.2° |
| C16 | C24 | C19 | N20 | 179.2° | 180.0° |
| C16 | C24 | C19 | C23 | 178.8° | 180.0° |
| C16 | C24 | C23 | C22 | 179.1° | 179.9° |
| C24 | C16 | C15 | H37 | 167.2° | 150.3° |
| C24 | C16 | C15 | H36 | 47.4° | 30.3° |
| C16 | C24 | C23 | H41 | 0.9° | 0.0° |
| N17 | N18 | C19 | H38 | 180.0° | 179.8° |
| N17 | N18 | C19 | N20 | 178.4° | 179.8° |
| N17 | N18 | C19 | C24 | 0.4° | 0.0° |
| N18 | C19 | N20 | C24 | 178.5° | 179.8° |
| N18 | C19 | N20 | C21 | 179.9° | 179.8° |
| N18 | C19 | C24 | C23 | 178.4° | 179.8° |
| C19 | N20 | C21 | C22 | 1.3° | 0.0° |
| N20 | C19 | C24 | C23 | 0.4° | 0.0° |
| C19 | N20 | C21 | H39 | 178.8° | 180.0° |
| N20 | C19 | N18 | H38 | 1.6° | 0.0° |
| C24 | C19 | N20 | C21 | 1.6° | 0.0° |
| C19 | C24 | C23 | C22 | 2.6° | 0.0° |
| C19 | C24 | C23 | H41 | 177.4° | 180.0° |
| C24 | C19 | N18 | H38 | 179.6° | 179.8° |
| N20 | C21 | C22 | H39 | 180.0° | 180.0° |
| N20 | C21 | C22 | C23 | 0.9° | 0.0° |
| N20 | C21 | C22 | H40 | 179.1° | 180.0° |
| C21 | C22 | C23 | H40 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 2.9° | 0.1° |
| C21 | C22 | C23 | H41 | 177.1° | 180.0° |
| C22 | C23 | C24 | H41 | 180.0° | 179.9° |
| C23 | C22 | C21 | H39 | 179.1° | 180.0° |
| C24 | C23 | C22 | H40 | 177.1° | 180.0° |
| H39 | C21 | C22 | H40 | 0.9° | 0.1° |
| H40 | C22 | C23 | H41 | 2.9° | 0.1° |
| H27 | C1 | H25 | H26 | 120.0° | 120.0° |
| H28 | C3 | H29 | H30 | 120.0° | 119.9° |
| H32 | C4 | H33 | H31 | 120.0° | 120.0° |
