XJ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.74Å | |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.55Å | 1.53Å | |
| C9 | C10 | sing | 1.54Å | 1.53Å | |
| C9 | N11 | sing | 1.46Å | 1.46Å | |
| N11 | C12 | sing | 1.38Å | 1.34Å | |
| C12 | N13 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | N17 | sing | 1.33Å | 1.34Å | Aromatic |
| N13 | C14 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C18 | sing | 1.48Å | 1.49Å | |
| C16 | N17 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | O19 | doub | 1.22Å | 1.22Å | |
| C18 | N20 | sing | 1.35Å | 1.36Å | |
| N20 | C21 | sing | 1.48Å | 1.48Å | |
| N20 | C23 | sing | 1.46Å | 1.49Å | |
| C21 | C22 | sing | 1.54Å | 1.54Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | C26 | sing | 1.53Å | 1.54Å | |
| C24 | O25 | sing | 1.44Å | 1.45Å | |
| O25 | C26 | sing | 1.44Å | 1.45Å | |
| C10 | H33 | sing | 1.09Å | 1.10Å | |
| C10 | H34 | sing | 1.09Å | 1.10Å | |
| C16 | H37 | sing | 1.08Å | 1.08Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C3 | H27 | sing | 1.08Å | 1.08Å | |
| C4 | H28 | sing | 1.08Å | 1.08Å | |
| C7 | H29 | sing | 1.08Å | 1.08Å | |
| C8 | H31 | sing | 1.09Å | 1.10Å | |
| C8 | H30 | sing | 1.09Å | 1.10Å | |
| C9 | H32 | sing | 1.09Å | 1.10Å | |
| N11 | H35 | sing | 0.97Å | 1.00Å | |
| C14 | H36 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C3 | 119.0° | 120.0° |
| CL1 | C2 | C7 | 119.3° | 120.0° |
| C3 | C2 | C7 | 121.7° | 119.9° |
| C2 | C3 | C4 | 119.0° | 119.9° |
| C2 | C3 | H27 | 120.5° | 120.1° |
| C2 | C7 | C6 | 119.0° | 120.2° |
| C2 | C7 | H29 | 120.5° | 119.9° |
| C3 | C4 | C5 | 120.5° | 120.2° |
| C4 | C3 | H27 | 120.5° | 120.0° |
| C3 | C4 | H28 | 119.7° | 119.9° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C4 | C5 | C10 | 130.1° | 130.4° |
| C5 | C4 | H28 | 119.7° | 119.9° |
| C6 | C5 | C10 | 110.1° | 109.7° |
| C5 | C6 | C7 | 120.0° | 119.9° |
| C5 | C6 | C8 | 109.8° | 109.8° |
| C5 | C10 | C9 | 102.8° | 105.3° |
| C5 | C10 | H33 | 111.1° | 110.3° |
| C5 | C10 | H34 | 111.1° | 110.3° |
| C7 | C6 | C8 | 130.1° | 130.4° |
| C6 | C7 | H29 | 120.5° | 119.9° |
| C6 | C8 | C9 | 102.7° | 105.2° |
| C6 | C8 | H31 | 111.1° | 110.3° |
| C6 | C8 | H30 | 111.1° | 110.3° |
| C8 | C9 | C10 | 103.7° | 102.3° |
| C8 | C9 | N11 | 112.5° | 110.8° |
| C9 | C8 | H31 | 111.1° | 110.2° |
| C9 | C8 | H30 | 111.2° | 110.3° |
| C8 | C9 | H32 | 108.7° | 110.8° |
| C10 | C9 | N11 | 113.2° | 110.9° |
| C9 | C10 | H33 | 111.1° | 110.3° |
| C9 | C10 | H34 | 111.1° | 110.3° |
| C10 | C9 | H32 | 108.8° | 110.8° |
| C9 | N11 | C12 | 121.6° | 120.0° |
| N11 | C9 | H32 | 109.7° | 110.9° |
| C9 | N11 | H35 | 106.4° | 120.0° |
| N11 | C12 | N13 | 117.3° | 119.1° |
| N11 | C12 | N17 | 116.2° | 119.1° |
| C12 | N11 | H35 | 106.4° | 120.0° |
| N13 | C12 | N17 | 126.5° | 121.8° |
| C12 | N13 | C14 | 115.5° | 120.9° |
| C12 | N17 | C16 | 115.6° | 121.0° |
| N13 | C14 | C15 | 123.6° | 119.0° |
| N13 | C14 | H36 | 118.2° | 120.5° |
| C14 | C15 | C16 | 115.2° | 118.2° |
| C14 | C15 | C18 | 120.5° | 120.9° |
| C15 | C14 | H36 | 118.2° | 120.4° |
| C16 | C15 | C18 | 123.1° | 120.9° |
| C15 | C16 | N17 | 123.6° | 119.0° |
| C15 | C16 | H37 | 118.2° | 120.4° |
| C15 | C18 | O19 | 119.5° | 120.0° |
| C15 | C18 | N20 | 118.2° | 120.0° |
| N17 | C16 | H37 | 118.2° | 120.6° |
| O19 | C18 | N20 | 122.2° | 120.0° |
| C18 | N20 | C21 | 135.9° | 134.7° |
| C18 | N20 | C23 | 127.7° | 134.7° |
| C21 | N20 | C23 | 92.6° | 90.6° |
| N20 | C21 | C22 | 88.4° | 86.4° |
| N20 | C21 | H38 | 114.4° | 113.8° |
| N20 | C21 | H39 | 114.4° | 113.8° |
| N20 | C23 | C22 | 88.7° | 87.5° |
| N20 | C23 | C24 | 120.2° | 121.6° |
| N20 | C23 | C26 | 120.5° | 121.7° |
| C21 | C22 | C23 | 89.1° | 85.8° |
| C22 | C21 | H38 | 114.5° | 113.7° |
| C22 | C21 | H39 | 114.5° | 113.7° |
| C21 | C22 | H40 | 114.3° | 113.8° |
| C21 | C22 | H41 | 114.3° | 113.8° |
| C22 | C23 | C24 | 124.3° | 121.5° |
| C22 | C23 | C26 | 122.9° | 121.5° |
| C23 | C22 | H40 | 114.3° | 113.8° |
| C23 | C22 | H41 | 114.3° | 113.9° |
| C24 | C23 | C26 | 84.4° | 87.0° |
| C23 | C24 | O25 | 90.1° | 85.1° |
| C23 | C24 | H42 | 114.1° | 113.9° |
| C23 | C24 | H43 | 114.0° | 113.9° |
| C23 | C26 | O25 | 90.2° | 85.1° |
| C23 | C26 | H45 | 114.0° | 113.9° |
| C23 | C26 | H44 | 114.0° | 114.0° |
| C24 | O25 | C26 | 90.7° | 93.6° |
| O25 | C24 | H42 | 114.1° | 113.9° |
| O25 | C24 | H43 | 114.1° | 113.9° |
| O25 | C26 | H45 | 114.1° | 113.9° |
| O25 | C26 | H44 | 114.1° | 114.1° |
| H33 | C10 | H34 | 109.5° | 110.2° |
| H38 | C21 | H39 | 109.5° | 112.9° |
| H40 | C22 | H41 | 109.5° | 113.1° |
| H42 | C24 | H43 | 109.5° | 113.2° |
| H45 | C26 | H44 | 109.5° | 113.1° |
| H31 | C8 | H30 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C3 | C7 | 179.3° | 179.9° |
| CL1 | C2 | C3 | C4 | 178.8° | 180.0° |
| CL1 | C2 | C7 | C6 | 179.9° | 180.0° |
| CL1 | C2 | C3 | H27 | 1.2° | 0.1° |
| CL1 | C2 | C7 | H29 | 0.1° | 0.0° |
| C2 | C3 | C4 | H27 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.8° | 0.1° |
| C3 | C2 | C7 | C6 | 0.6° | 0.0° |
| C2 | C3 | C4 | H28 | 179.3° | 179.9° |
| C3 | C2 | C7 | H29 | 179.4° | 180.0° |
| C7 | C2 | C3 | C4 | 0.6° | 0.1° |
| C2 | C7 | C6 | C5 | 1.6° | 0.0° |
| C2 | C7 | C6 | H29 | 180.0° | 180.0° |
| C2 | C7 | C6 | C8 | 180.0° | 180.0° |
| C7 | C2 | C3 | H27 | 179.4° | 180.0° |
| C3 | C4 | C5 | H28 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | C10 | 178.8° | 179.9° |
| C4 | C5 | C6 | C10 | 178.8° | 180.0° |
| C4 | C5 | C6 | C7 | 1.4° | 0.0° |
| C4 | C5 | C6 | C8 | 179.9° | 180.0° |
| C4 | C5 | C10 | C9 | 159.5° | 162.9° |
| C4 | C5 | C10 | H33 | 40.6° | 43.9° |
| C4 | C5 | C10 | H34 | 81.5° | 78.1° |
| C5 | C4 | C3 | H27 | 179.2° | 180.0° |
| C5 | C6 | C7 | C8 | 178.4° | 179.9° |
| C5 | C6 | C8 | C9 | 20.8° | 17.1° |
| C6 | C5 | C10 | C9 | 19.1° | 17.2° |
| C6 | C5 | C10 | H33 | 138.0° | 136.1° |
| C6 | C5 | C10 | H34 | 99.8° | 101.9° |
| C6 | C5 | C4 | H28 | 179.8° | 180.0° |
| C5 | C6 | C7 | H29 | 178.5° | 180.0° |
| C5 | C6 | C8 | H31 | 98.1° | 101.7° |
| C5 | C6 | C8 | H30 | 139.7° | 136.1° |
| C10 | C5 | C6 | C7 | 179.8° | 180.0° |
| C10 | C5 | C6 | C8 | 1.1° | 0.0° |
| C5 | C10 | C9 | C8 | 30.9° | 26.3° |
| C5 | C10 | C9 | H33 | 118.9° | 119.0° |
| C5 | C10 | C9 | H34 | 118.9° | 119.0° |
| C5 | C10 | C9 | N11 | 153.1° | 144.5° |
| C5 | C10 | H33 | H34 | 123.1° | 122.0° |
| C10 | C5 | C4 | H28 | 1.2° | 0.0° |
| C5 | C10 | C9 | H32 | 84.7° | 91.9° |
| C7 | C6 | C8 | C9 | 160.7° | 162.9° |
| C7 | C6 | C8 | H31 | 80.4° | 78.2° |
| C7 | C6 | C8 | H30 | 41.8° | 43.9° |
| C6 | C8 | C9 | H31 | 118.9° | 118.9° |
| C6 | C8 | C9 | H30 | 118.9° | 119.0° |
| C6 | C8 | C9 | C10 | 31.6° | 26.3° |
| C6 | C8 | C9 | N11 | 154.2° | 144.6° |
| C8 | C6 | C7 | H29 | 0.0° | 0.0° |
| C6 | C8 | H31 | H30 | 123.1° | 122.1° |
| C6 | C8 | C9 | H32 | 84.1° | 91.9° |
| C8 | C9 | C10 | N11 | 122.2° | 118.2° |
| C8 | C9 | C10 | H32 | 115.6° | 118.2° |
| C8 | C9 | N11 | H32 | 121.2° | 123.5° |
| C8 | C9 | N11 | C12 | 161.4° | 155.0° |
| C8 | C9 | C10 | H33 | 149.9° | 145.3° |
| C8 | C9 | C10 | H34 | 88.0° | 92.7° |
| C9 | C8 | H31 | H30 | 123.2° | 122.1° |
| C8 | C9 | N11 | H35 | 76.9° | 25.0° |
| C10 | C9 | N11 | H32 | 121.7° | 123.6° |
| C10 | C9 | N11 | C12 | 81.4° | 92.1° |
| C9 | C10 | H33 | H34 | 123.1° | 122.1° |
| C10 | C9 | C8 | H31 | 87.3° | 92.7° |
| C10 | C9 | C8 | H30 | 150.5° | 145.2° |
| C10 | C9 | N11 | H35 | 40.2° | 87.9° |
| C9 | N11 | C12 | H35 | 121.7° | 180.0° |
| C9 | N11 | C12 | N13 | 179.8° | 180.0° |
| C9 | N11 | C12 | N17 | 1.0° | 0.7° |
| N11 | C9 | C10 | H33 | 87.9° | 96.5° |
| N11 | C9 | C10 | H34 | 34.2° | 25.5° |
| N11 | C9 | C8 | H31 | 35.3° | 25.6° |
| N11 | C9 | C8 | H30 | 86.9° | 96.5° |
| N11 | C12 | N13 | N17 | 179.1° | 179.3° |
| N11 | C12 | N13 | C14 | 179.8° | 179.9° |
| N11 | C12 | N17 | C16 | 179.9° | 179.7° |
| C12 | N11 | C9 | H32 | 40.3° | 31.5° |
| C12 | N13 | C14 | C15 | 1.1° | 0.5° |
| N13 | C12 | N17 | C16 | 0.8° | 0.5° |
| N13 | C12 | N11 | H35 | 58.1° | 0.0° |
| C12 | N13 | C14 | H36 | 178.9° | 179.5° |
| N17 | C12 | N13 | C14 | 1.0° | 0.8° |
| C12 | N17 | C16 | C15 | 0.6° | 0.1° |
| C12 | N17 | C16 | H37 | 179.4° | 180.0° |
| N17 | C12 | N11 | H35 | 122.7° | 179.3° |
| N13 | C14 | C15 | H36 | 180.0° | 180.0° |
| N13 | C14 | C15 | C16 | 1.0° | 0.0° |
| N13 | C14 | C15 | C18 | 168.6° | 179.7° |
| C14 | C15 | C16 | C18 | 167.2° | 179.7° |
| C14 | C15 | C16 | N17 | 0.7° | 0.3° |
| C14 | C15 | C18 | O19 | 21.1° | 6.8° |
| C14 | C15 | C18 | N20 | 158.8° | 173.1° |
| C14 | C15 | C16 | H37 | 179.2° | 179.7° |
| C15 | C16 | N17 | H37 | 180.0° | 179.9° |
| C16 | C15 | C18 | O19 | 145.4° | 173.5° |
| C16 | C15 | C18 | N20 | 34.7° | 6.6° |
| C16 | C15 | C14 | H36 | 179.0° | 180.0° |
| C18 | C15 | C16 | N17 | 167.9° | 180.0° |
| C15 | C18 | O19 | N20 | 179.9° | 180.0° |
| C15 | C18 | N20 | C21 | 31.2° | 5.5° |
| C15 | C18 | N20 | C23 | 176.9° | 174.5° |
| C18 | C15 | C16 | H37 | 12.0° | 0.1° |
| C18 | C15 | C14 | H36 | 11.4° | 0.3° |
| O19 | C18 | N20 | C21 | 148.9° | 174.5° |
| O19 | C18 | N20 | C23 | 3.0° | 5.6° |
| C18 | N20 | C21 | C23 | 158.1° | 180.0° |
| C18 | N20 | C21 | C22 | 166.5° | 156.3° |
| C18 | N20 | C23 | C22 | 169.4° | 156.1° |
| C18 | N20 | C23 | C24 | 39.6° | 30.2° |
| C18 | N20 | C23 | C26 | 62.6° | 77.8° |
| C18 | N20 | C21 | H38 | 77.2° | 41.9° |
| C18 | N20 | C21 | H39 | 50.2° | 89.3° |
| N20 | C21 | C22 | H38 | 116.2° | 114.4° |
| N20 | C21 | C22 | H39 | 116.2° | 114.5° |
| C21 | N20 | C23 | C22 | 8.5° | 23.9° |
| C21 | N20 | C23 | C24 | 121.2° | 149.8° |
| C21 | N20 | C23 | C26 | 136.5° | 102.1° |
| N20 | C21 | H38 | H39 | 130.0° | 131.7° |
| N20 | C21 | C22 | H40 | 108.1° | 136.9° |
| N20 | C21 | C22 | H41 | 124.6° | 91.6° |
| N20 | C23 | C22 | C24 | 126.4° | 126.1° |
| N20 | C23 | C22 | C26 | 126.1° | 126.2° |
| N20 | C23 | C24 | C26 | 122.2° | 125.9° |
| N20 | C23 | C24 | O25 | 106.4° | 147.8° |
| N20 | C23 | C26 | O25 | 106.1° | 147.8° |
| C23 | N20 | C21 | H38 | 124.7° | 138.1° |
| C23 | N20 | C21 | H39 | 107.8° | 90.7° |
| N20 | C23 | C22 | H40 | 108.2° | 137.1° |
| N20 | C23 | C22 | H41 | 124.5° | 91.3° |
| N20 | C23 | C24 | H42 | 137.0° | 98.2° |
| N20 | C23 | C24 | H43 | 10.2° | 33.8° |
| N20 | C23 | C26 | H45 | 10.5° | 33.7° |
| N20 | C23 | C26 | H44 | 137.3° | 98.0° |
| C21 | C22 | C23 | H40 | 116.4° | 114.2° |
| C21 | C22 | C23 | H41 | 116.4° | 114.2° |
| C21 | C22 | C23 | C24 | 118.2° | 149.0° |
| C21 | C22 | C23 | C26 | 134.3° | 103.2° |
| C22 | C21 | H38 | H39 | 130.1° | 131.5° |
| C21 | C22 | H40 | H41 | 129.7° | 131.8° |
| C22 | C23 | C24 | C26 | 126.4° | 125.6° |
| C22 | C23 | C24 | O25 | 142.2° | 103.7° |
| C22 | C23 | C26 | O25 | 143.5° | 103.7° |
| C23 | C22 | C21 | H38 | 124.5° | 137.1° |
| C23 | C22 | C21 | H39 | 108.0° | 91.8° |
| C23 | C22 | H40 | H41 | 129.7° | 132.0° |
| C22 | C23 | C24 | H42 | 25.6° | 10.3° |
| C22 | C23 | C24 | H43 | 101.2° | 142.2° |
| C22 | C23 | C26 | H45 | 99.9° | 142.3° |
| C22 | C23 | C26 | H44 | 26.9° | 10.5° |
| C23 | C24 | O25 | H42 | 116.6° | 114.0° |
| C23 | C24 | O25 | H43 | 116.6° | 114.0° |
| C24 | C23 | C26 | O25 | 15.8° | 21.9° |
| C24 | C23 | C22 | H40 | 125.4° | 96.8° |
| C24 | C23 | C22 | H41 | 1.9° | 34.8° |
| C23 | C24 | H42 | H43 | 129.2° | 132.3° |
| C24 | C23 | C26 | H45 | 132.4° | 92.1° |
| C24 | C23 | C26 | H44 | 100.8° | 136.1° |
| C23 | C26 | O25 | H45 | 116.6° | 114.0° |
| C23 | C26 | O25 | H44 | 116.6° | 114.1° |
| C26 | C23 | C22 | H40 | 17.9° | 10.9° |
| C26 | C23 | C22 | H41 | 109.3° | 142.5° |
| C26 | C23 | C24 | H42 | 100.8° | 135.9° |
| C26 | C23 | C24 | H43 | 132.4° | 92.1° |
| C23 | C26 | H45 | H44 | 129.1° | 132.2° |
| O25 | C24 | H42 | H43 | 129.2° | 132.3° |
| C24 | O25 | C26 | H45 | 133.3° | 90.7° |
| C24 | O25 | C26 | H44 | 99.9° | 137.4° |
| C26 | O25 | C24 | H42 | 99.9° | 137.3° |
| C26 | O25 | C24 | H43 | 133.2° | 90.8° |
| O25 | C26 | H45 | H44 | 129.2° | 132.4° |
| H33 | C10 | C9 | H32 | 34.3° | 27.1° |
| H34 | C10 | C9 | H32 | 156.4° | 149.1° |
| H38 | C21 | C22 | H40 | 8.1° | 108.7° |
| H38 | C21 | C22 | H41 | 119.1° | 22.8° |
| H39 | C21 | C22 | H40 | 135.7° | 22.4° |
| H39 | C21 | C22 | H41 | 8.4° | 153.9° |
| H27 | C3 | C4 | H28 | 0.7° | 0.0° |
| H31 | C8 | C9 | H32 | 157.1° | 149.2° |
| H30 | C8 | C9 | H32 | 34.8° | 27.1° |
| H32 | C9 | N11 | H35 | 161.9° | 148.5° |
