XHL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | sing | 1.51Å | 1.51Å | |
| C1 | C4 | sing | 1.52Å | 1.55Å | |
| C1 | N6 | sing | 1.47Å | 1.49Å | |
| N2 | C3 | doub | 1.28Å | 1.31Å | |
| N2 | N5 | sing | 1.39Å | 1.38Å | |
| C3 | C10 | sing | 1.51Å | 1.51Å | |
| C4 | N5 | sing | 1.35Å | 1.39Å | |
| C4 | O11 | doub | 1.21Å | 1.20Å | |
| N6 | N9 | doub | 1.24Å | 1.24Å | |
| N7 | C13 | sing | 1.47Å | 1.47Å | |
| N7 | C8 | sing | 1.35Å | 1.45Å | |
| N7 | C12 | sing | 1.47Å | 1.48Å | |
| C8 | O14 | doub | 1.21Å | 1.27Å | |
| C8 | C24 | sing | 1.51Å | 1.52Å | |
| N9 | C17 | sing | 1.37Å | 1.42Å | |
| C10 | C15 | sing | 1.53Å | 1.53Å | |
| C10 | C16 | sing | 1.53Å | 1.53Å | |
| C12 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | CL19 | sing | 1.74Å | 1.73Å | |
| C18 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | H27 | sing | 1.09Å | 1.10Å | |
| C13 | H30 | sing | 1.09Å | 1.10Å | |
| C13 | H31 | sing | 1.09Å | 1.10Å | |
| C15 | H32 | sing | 1.09Å | 1.10Å | |
| C15 | H33 | sing | 1.09Å | 1.10Å | |
| C16 | H34 | sing | 1.09Å | 1.10Å | |
| C16 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.08Å | 1.08Å | |
| C21 | H37 | sing | 1.08Å | 1.08Å | |
| C22 | H38 | sing | 1.08Å | 1.08Å | |
| C23 | H39 | sing | 1.08Å | 1.08Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C1 | H25 | sing | 1.09Å | 1.10Å | |
| N5 | H26 | sing | 0.97Å | 1.00Å | |
| C12 | H28 | sing | 1.09Å | 1.10Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C4 | 103.1° | 103.5° |
| C3 | C1 | N6 | 117.5° | 110.6° |
| C1 | C3 | N2 | 109.7° | 107.2° |
| C1 | C3 | C10 | 123.1° | 126.4° |
| C3 | C1 | H25 | 106.0° | 110.6° |
| C4 | C1 | N6 | 117.2° | 110.6° |
| C1 | C4 | N5 | 102.9° | 105.0° |
| C1 | C4 | O11 | 130.2° | 127.5° |
| C4 | C1 | H25 | 105.7° | 110.6° |
| C1 | N6 | N9 | 101.1° | 120.0° |
| N6 | C1 | H25 | 106.3° | 110.7° |
| C3 | N2 | N5 | 110.0° | 113.2° |
| N2 | C3 | C10 | 127.1° | 126.4° |
| N2 | N5 | C4 | 114.1° | 111.1° |
| N2 | N5 | H26 | 122.9° | 124.4° |
| C3 | C10 | C15 | 115.2° | 109.4° |
| C3 | C10 | C16 | 108.0° | 109.4° |
| C3 | C10 | H27 | 108.4° | 109.4° |
| N5 | C4 | O11 | 126.6° | 127.5° |
| C4 | N5 | H26 | 123.0° | 124.5° |
| N6 | N9 | C17 | 127.2° | 120.0° |
| C13 | N7 | C8 | 117.4° | 120.6° |
| C13 | N7 | C12 | 115.8° | 118.7° |
| N7 | C13 | C16 | 110.8° | 108.8° |
| N7 | C13 | H30 | 109.2° | 109.6° |
| N7 | C13 | H31 | 109.1° | 109.7° |
| C8 | N7 | C12 | 120.4° | 120.6° |
| N7 | C8 | O14 | 122.9° | 120.0° |
| N7 | C8 | C24 | 116.8° | 120.0° |
| N7 | C12 | C15 | 111.7° | 108.8° |
| N7 | C12 | H28 | 108.9° | 109.6° |
| N7 | C12 | H29 | 108.9° | 109.6° |
| O14 | C8 | C24 | 120.3° | 120.0° |
| C8 | C24 | H42 | 109.5° | 109.4° |
| C8 | C24 | H41 | 109.5° | 109.5° |
| C8 | C24 | H40 | 109.5° | 109.5° |
| N9 | C17 | C20 | 113.3° | 120.2° |
| N9 | C17 | C21 | 124.8° | 120.2° |
| C15 | C10 | C16 | 109.0° | 109.5° |
| C10 | C15 | C12 | 110.3° | 109.3° |
| C15 | C10 | H27 | 108.0° | 109.4° |
| C10 | C15 | H32 | 109.3° | 109.5° |
| C10 | C15 | H33 | 109.3° | 109.5° |
| C10 | C16 | C13 | 109.3° | 109.3° |
| C16 | C10 | H27 | 108.1° | 109.5° |
| C10 | C16 | H34 | 109.5° | 109.5° |
| C10 | C16 | H35 | 109.5° | 109.5° |
| C12 | C15 | H32 | 109.2° | 109.5° |
| C12 | C15 | H33 | 109.3° | 109.5° |
| C15 | C12 | H28 | 108.9° | 109.6° |
| C15 | C12 | H29 | 108.9° | 109.5° |
| C16 | C13 | H30 | 109.1° | 109.5° |
| C16 | C13 | H31 | 109.2° | 109.6° |
| C13 | C16 | H34 | 109.5° | 109.5° |
| C13 | C16 | H35 | 109.5° | 109.5° |
| C20 | C17 | C21 | 121.5° | 119.7° |
| C17 | C20 | C23 | 119.9° | 119.9° |
| C17 | C20 | H36 | 120.1° | 120.1° |
| C17 | C21 | C22 | 118.6° | 119.9° |
| C17 | C21 | H37 | 120.7° | 120.0° |
| C22 | C18 | CL19 | 119.5° | 119.9° |
| C22 | C18 | C23 | 122.8° | 120.3° |
| C18 | C22 | C21 | 118.5° | 120.2° |
| C18 | C22 | H38 | 120.8° | 119.9° |
| CL19 | C18 | C23 | 117.8° | 119.9° |
| C18 | C23 | C20 | 118.7° | 120.1° |
| C18 | C23 | H39 | 120.6° | 120.0° |
| C23 | C20 | H36 | 120.1° | 120.0° |
| C20 | C23 | H39 | 120.7° | 119.9° |
| C22 | C21 | H37 | 120.7° | 120.1° |
| C21 | C22 | H38 | 120.7° | 119.9° |
| H30 | C13 | H31 | 109.5° | 109.6° |
| H32 | C15 | H33 | 109.5° | 109.5° |
| H34 | C16 | H35 | 109.4° | 109.5° |
| H42 | C24 | H41 | 109.5° | 109.5° |
| H42 | C24 | H40 | 109.5° | 109.5° |
| H41 | C24 | H40 | 109.5° | 109.5° |
| H28 | C12 | H29 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C4 | N6 | 130.8° | 118.5° |
| C3 | C1 | C4 | H25 | 111.1° | 118.5° |
| C3 | C1 | N6 | H25 | 118.5° | 123.0° |
| C1 | C3 | N2 | C10 | 176.5° | 179.9° |
| C1 | C3 | N2 | N5 | 2.2° | 0.0° |
| C3 | C1 | C4 | N5 | 3.9° | 0.1° |
| C3 | C1 | C4 | O11 | 178.2° | 180.0° |
| C3 | C1 | N6 | N9 | 159.7° | 175.0° |
| C1 | C3 | C10 | C15 | 168.6° | 175.0° |
| C1 | C3 | C10 | C16 | 69.3° | 64.9° |
| C1 | C3 | C10 | H27 | 47.5° | 55.1° |
| C4 | C1 | N6 | H25 | 117.8° | 122.9° |
| C4 | C1 | C3 | N2 | 3.9° | 0.0° |
| C1 | C4 | N5 | N2 | 3.0° | 0.0° |
| C4 | C1 | C3 | C10 | 179.5° | 180.0° |
| C1 | C4 | N5 | O11 | 174.5° | 179.9° |
| C4 | C1 | N6 | N9 | 76.6° | 70.9° |
| C1 | C4 | N5 | H26 | 177.0° | 180.0° |
| N6 | C1 | C3 | N2 | 134.4° | 118.5° |
| N6 | C1 | C3 | C10 | 48.9° | 61.6° |
| N6 | C1 | C4 | N5 | 134.7° | 118.5° |
| N6 | C1 | C4 | O11 | 51.1° | 61.5° |
| C1 | N6 | N9 | C17 | 173.2° | 179.9° |
| C3 | N2 | N5 | C4 | 0.6° | 0.0° |
| N2 | C3 | C10 | C15 | 7.5° | 4.9° |
| N2 | C3 | C10 | C16 | 114.6° | 115.1° |
| N2 | C3 | C10 | H27 | 128.5° | 124.9° |
| N2 | C3 | C1 | H25 | 107.0° | 118.5° |
| C3 | N2 | N5 | H26 | 179.4° | 180.0° |
| N5 | N2 | C3 | C10 | 178.7° | 180.0° |
| N2 | N5 | C4 | H26 | 180.0° | 180.0° |
| N2 | N5 | C4 | O11 | 177.5° | 180.0° |
| C3 | C10 | C15 | C16 | 121.5° | 120.0° |
| C3 | C10 | C15 | H27 | 121.3° | 119.9° |
| C3 | C10 | C16 | H27 | 117.0° | 120.0° |
| C3 | C10 | C15 | C12 | 62.8° | 178.6° |
| C3 | C10 | C16 | C13 | 64.4° | 178.6° |
| C3 | C10 | C15 | H32 | 57.3° | 61.4° |
| C3 | C10 | C15 | H33 | 177.1° | 58.6° |
| C3 | C10 | C16 | H34 | 175.6° | 58.7° |
| C3 | C10 | C16 | H35 | 55.5° | 61.5° |
| C10 | C3 | C1 | H25 | 69.7° | 61.4° |
| N5 | C4 | C1 | H25 | 107.2° | 118.5° |
| O11 | C4 | C1 | H25 | 67.1° | 61.5° |
| O11 | C4 | N5 | H26 | 2.5° | 0.0° |
| N6 | N9 | C17 | C20 | 38.2° | 180.0° |
| N6 | N9 | C17 | C21 | 149.8° | 0.3° |
| N9 | N6 | C1 | H25 | 41.2° | 52.0° |
| C13 | N7 | C8 | C12 | 150.8° | 179.9° |
| C13 | N7 | C8 | O14 | 20.4° | 175.1° |
| C13 | N7 | C8 | C24 | 159.5° | 5.0° |
| N7 | C13 | C16 | C10 | 57.3° | 54.6° |
| C13 | N7 | C12 | C15 | 49.7° | 53.6° |
| N7 | C13 | C16 | H30 | 120.2° | 119.8° |
| N7 | C13 | C16 | H31 | 120.2° | 119.9° |
| N7 | C13 | H30 | H31 | 119.4° | 120.5° |
| N7 | C13 | C16 | H34 | 62.7° | 174.6° |
| N7 | C13 | C16 | H35 | 177.3° | 65.3° |
| C13 | N7 | C12 | H28 | 170.0° | 173.4° |
| C13 | N7 | C12 | H29 | 70.6° | 66.2° |
| N7 | C8 | O14 | C24 | 180.0° | 180.0° |
| C8 | N7 | C12 | C15 | 159.1° | 126.4° |
| C8 | N7 | C13 | C16 | 155.5° | 126.4° |
| C8 | N7 | C13 | H30 | 84.3° | 113.9° |
| C8 | N7 | C13 | H31 | 35.3° | 6.5° |
| N7 | C8 | C24 | H42 | 180.0° | 5.4° |
| N7 | C8 | C24 | H41 | 60.0° | 114.6° |
| N7 | C8 | C24 | H40 | 60.0° | 125.4° |
| C8 | N7 | C12 | H28 | 38.7° | 6.5° |
| C8 | N7 | C12 | H29 | 80.6° | 113.9° |
| C12 | N7 | C8 | O14 | 171.2° | 5.0° |
| C12 | N7 | C8 | C24 | 8.7° | 175.0° |
| N7 | C12 | C15 | C10 | 51.9° | 54.6° |
| N7 | C12 | C15 | H28 | 120.3° | 119.8° |
| N7 | C12 | C15 | H29 | 120.4° | 119.7° |
| C12 | N7 | C13 | C16 | 52.4° | 53.6° |
| C12 | N7 | C13 | H30 | 67.8° | 66.2° |
| C12 | N7 | C13 | H31 | 172.6° | 173.4° |
| N7 | C12 | C15 | H32 | 172.0° | 65.3° |
| N7 | C12 | C15 | H33 | 68.2° | 174.6° |
| N7 | C12 | H28 | H29 | 119.0° | 120.4° |
| O14 | C8 | C24 | H42 | 0.0° | 174.6° |
| O14 | C8 | C24 | H41 | 120.0° | 65.4° |
| O14 | C8 | C24 | H40 | 120.0° | 54.7° |
| C8 | C24 | H42 | H41 | 120.0° | 120.0° |
| C8 | C24 | H42 | H40 | 120.0° | 120.0° |
| C8 | C24 | H41 | H40 | 120.0° | 120.0° |
| N9 | C17 | C20 | C21 | 172.3° | 179.7° |
| N9 | C17 | C20 | C23 | 176.0° | 179.7° |
| N9 | C17 | C21 | C22 | 174.9° | 179.7° |
| N9 | C17 | C20 | H36 | 4.0° | 0.3° |
| N9 | C17 | C21 | H37 | 5.1° | 0.2° |
| C15 | C10 | C16 | H27 | 117.2° | 120.0° |
| C10 | C15 | C12 | H32 | 120.1° | 119.9° |
| C10 | C15 | C12 | H33 | 120.1° | 119.9° |
| C15 | C10 | C16 | C13 | 61.4° | 61.4° |
| C10 | C15 | H32 | H33 | 119.6° | 120.1° |
| C15 | C10 | C16 | H34 | 58.6° | 178.7° |
| C15 | C10 | C16 | H35 | 178.7° | 58.5° |
| C10 | C15 | C12 | H28 | 172.2° | 174.4° |
| C10 | C15 | C12 | H29 | 68.5° | 65.1° |
| C16 | C10 | C15 | C12 | 58.7° | 61.4° |
| C10 | C16 | C13 | H34 | 120.0° | 120.0° |
| C10 | C16 | C13 | H35 | 120.0° | 119.9° |
| C10 | C16 | C13 | H30 | 62.9° | 65.2° |
| C10 | C16 | C13 | H31 | 177.5° | 174.6° |
| C16 | C10 | C15 | H32 | 178.8° | 58.6° |
| C16 | C10 | C15 | H33 | 61.4° | 178.7° |
| C10 | C16 | H34 | H35 | 120.1° | 120.1° |
| C12 | C15 | C10 | H27 | 175.9° | 58.7° |
| C12 | C15 | H32 | H33 | 119.6° | 120.1° |
| C15 | C12 | H28 | H29 | 118.9° | 120.3° |
| C13 | C16 | C10 | H27 | 178.5° | 58.7° |
| C16 | C13 | H30 | H31 | 119.4° | 120.3° |
| C13 | C16 | H34 | H35 | 120.1° | 120.0° |
| C17 | C20 | C23 | C18 | 1.8° | 0.0° |
| C17 | C20 | C23 | H36 | 180.0° | 180.0° |
| C20 | C17 | C21 | C22 | 3.5° | 0.0° |
| C20 | C17 | C21 | H37 | 176.5° | 179.9° |
| C17 | C20 | C23 | H39 | 178.3° | 179.9° |
| C17 | C21 | C22 | C18 | 1.4° | 0.0° |
| C21 | C17 | C20 | C23 | 3.7° | 0.0° |
| C17 | C21 | C22 | H37 | 180.0° | 179.9° |
| C21 | C17 | C20 | H36 | 176.3° | 180.0° |
| C17 | C21 | C22 | H38 | 178.6° | 180.0° |
| C22 | C18 | CL19 | C23 | 179.6° | 180.0° |
| C22 | C18 | C23 | C20 | 0.3° | 0.0° |
| C18 | C22 | C21 | H38 | 180.0° | 180.0° |
| C18 | C22 | C21 | H37 | 178.6° | 179.9° |
| C22 | C18 | C23 | H39 | 179.7° | 180.0° |
| CL19 | C18 | C23 | C20 | 180.0° | 180.0° |
| CL19 | C18 | C22 | C21 | 179.9° | 180.0° |
| CL19 | C18 | C22 | H38 | 0.1° | 0.0° |
| CL19 | C18 | C23 | H39 | 0.0° | 0.0° |
| C18 | C23 | C20 | H39 | 180.0° | 180.0° |
| C23 | C18 | C22 | C21 | 0.5° | 0.0° |
| C18 | C23 | C20 | H36 | 178.2° | 180.0° |
| C23 | C18 | C22 | H38 | 179.5° | 180.0° |
| H27 | C10 | C15 | H32 | 63.9° | 178.7° |
| H27 | C10 | C15 | H33 | 55.8° | 61.3° |
| H27 | C10 | C16 | H34 | 58.5° | 61.3° |
| H27 | C10 | C16 | H35 | 61.5° | 178.6° |
| H30 | C13 | C16 | H34 | 177.1° | 54.8° |
| H30 | C13 | C16 | H35 | 57.1° | 174.9° |
| H31 | C13 | C16 | H34 | 57.5° | 65.5° |
| H31 | C13 | C16 | H35 | 62.5° | 54.6° |
| H32 | C15 | C12 | H28 | 67.7° | 54.5° |
| H32 | C15 | C12 | H29 | 51.7° | 174.9° |
| H33 | C15 | C12 | H28 | 52.1° | 65.6° |
| H33 | C15 | C12 | H29 | 171.4° | 54.8° |
| H36 | C20 | C23 | H39 | 1.7° | 0.0° |
| H37 | C21 | C22 | H38 | 1.4° | 0.1° |
| H42 | C24 | H41 | H40 | 120.0° | 120.1° |
