JHX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.54Å | 1.55Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C3 | N4 | sing | 1.49Å | 1.45Å | |
| C1 | C5 | sing | 1.54Å | 1.54Å | |
| N4 | C5 | sing | 1.49Å | 1.47Å | |
| N4 | C6 | sing | 1.39Å | 1.45Å | |
| C6 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | N11 | sing | 1.32Å | 1.38Å | Aromatic |
| C10 | N11 | doub | 1.32Å | 1.35Å | Aromatic |
| C9 | CL12 | sing | 1.74Å | 1.72Å | |
| N13 | C14 | doub | 1.32Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | N16 | doub | 1.32Å | 1.35Å | Aromatic |
| N16 | C17 | sing | 1.33Å | 1.34Å | Aromatic |
| N13 | C18 | sing | 1.33Å | 1.35Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.45Å | Aromatic |
| C18 | O19 | sing | 1.35Å | 1.35Å | |
| O19 | C20 | sing | 1.43Å | 1.45Å | |
| C15 | C21 | sing | 1.51Å | 1.47Å | |
| C21 | C22 | sing | 1.53Å | 1.50Å | |
| C21 | C23 | sing | 1.53Å | 1.50Å | |
| C22 | C23 | sing | 1.53Å | 1.50Å | |
| C17 | C24 | sing | 1.48Å | 1.51Å | |
| C1 | N25 | sing | 1.46Å | 1.45Å | |
| C24 | N25 | sing | 1.35Å | 1.40Å | |
| C24 | O26 | doub | 1.22Å | 1.25Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C2 | H28 | sing | 1.09Å | 1.10Å | |
| C2 | H29 | sing | 1.09Å | 1.10Å | |
| C3 | H30 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C5 | H33 | sing | 1.09Å | 1.10Å | |
| C5 | H32 | sing | 1.09Å | 1.10Å | |
| C7 | H34 | sing | 1.08Å | 1.08Å | |
| C8 | H35 | sing | 1.08Å | 1.08Å | |
| C10 | H36 | sing | 1.08Å | 1.08Å | |
| C14 | H37 | sing | 1.08Å | 1.08Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H45 | sing | 1.09Å | 1.10Å | |
| C23 | H44 | sing | 1.09Å | 1.10Å | |
| N25 | H46 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 106.2° | 105.1° |
| C2 | C1 | C5 | 99.1° | 105.1° |
| C2 | C1 | N25 | 113.3° | 110.3° |
| C2 | C1 | H27 | 109.0° | 110.3° |
| C1 | C2 | H28 | 110.3° | 110.3° |
| C1 | C2 | H29 | 110.3° | 110.4° |
| C2 | C3 | N4 | 105.1° | 104.6° |
| C3 | C2 | H28 | 110.3° | 110.3° |
| C3 | C2 | H29 | 110.3° | 110.4° |
| C2 | C3 | H30 | 110.6° | 110.4° |
| C2 | C3 | H31 | 110.6° | 110.4° |
| C3 | N4 | C5 | 107.8° | 104.2° |
| C3 | N4 | C6 | 121.3° | 111.0° |
| N4 | C3 | H30 | 110.5° | 110.4° |
| N4 | C3 | H31 | 110.6° | 110.4° |
| C1 | C5 | N4 | 111.3° | 104.6° |
| C5 | C1 | N25 | 115.3° | 110.3° |
| C5 | C1 | H27 | 109.1° | 110.3° |
| C1 | C5 | H33 | 109.0° | 110.5° |
| C1 | C5 | H32 | 109.0° | 110.5° |
| C5 | N4 | C6 | 107.6° | 111.0° |
| N4 | C5 | H33 | 109.0° | 110.4° |
| N4 | C5 | H32 | 109.0° | 110.4° |
| N4 | C6 | C7 | 122.2° | 119.7° |
| N4 | C6 | N11 | 116.3° | 119.7° |
| C6 | C7 | C8 | 119.1° | 119.1° |
| C7 | C6 | N11 | 121.4° | 120.6° |
| C6 | C7 | H34 | 120.5° | 120.5° |
| C7 | C8 | C9 | 119.8° | 118.5° |
| C8 | C7 | H34 | 120.5° | 120.5° |
| C7 | C8 | H35 | 120.1° | 120.7° |
| C8 | C9 | C10 | 117.3° | 119.3° |
| C8 | C9 | CL12 | 122.0° | 120.4° |
| C9 | C8 | H35 | 120.1° | 120.7° |
| C9 | C10 | N11 | 123.8° | 120.8° |
| C10 | C9 | CL12 | 120.7° | 120.3° |
| C9 | C10 | H36 | 118.1° | 119.6° |
| C6 | N11 | C10 | 118.6° | 121.6° |
| N11 | C10 | H36 | 118.1° | 119.6° |
| N13 | C14 | C15 | 121.9° | 120.3° |
| C14 | N13 | C18 | 115.6° | 120.0° |
| N13 | C14 | H37 | 119.0° | 119.8° |
| C14 | C15 | N16 | 122.2° | 120.3° |
| C14 | C15 | C21 | 120.5° | 119.9° |
| C15 | C14 | H37 | 119.1° | 119.8° |
| C15 | N16 | C17 | 116.7° | 120.0° |
| N16 | C15 | C21 | 117.3° | 119.8° |
| N16 | C17 | C18 | 121.3° | 119.7° |
| N16 | C17 | C24 | 113.8° | 120.2° |
| N13 | C18 | C17 | 122.3° | 119.7° |
| N13 | C18 | O19 | 118.5° | 120.1° |
| C17 | C18 | O19 | 119.2° | 120.1° |
| C18 | C17 | C24 | 124.9° | 120.1° |
| C18 | O19 | C20 | 120.5° | 117.0° |
| O19 | C20 | H39 | 109.5° | 109.5° |
| O19 | C20 | H38 | 109.5° | 109.5° |
| O19 | C20 | H40 | 109.5° | 109.4° |
| C15 | C21 | C22 | 115.1° | 117.5° |
| C15 | C21 | C23 | 121.7° | 117.5° |
| C15 | C21 | H41 | 116.3° | 115.6° |
| C22 | C21 | C23 | 60.1° | 60.0° |
| C21 | C22 | C23 | 59.9° | 60.0° |
| C22 | C21 | H41 | 115.7° | 117.5° |
| C21 | C22 | H42 | 120.0° | 117.5° |
| C21 | C22 | H43 | 120.0° | 117.5° |
| C21 | C23 | C22 | 60.1° | 60.0° |
| C23 | C21 | H41 | 115.8° | 117.5° |
| C21 | C23 | H45 | 120.0° | 117.5° |
| C21 | C23 | H44 | 120.0° | 117.5° |
| C23 | C22 | H42 | 120.0° | 117.5° |
| C23 | C22 | H43 | 120.0° | 117.5° |
| C22 | C23 | H45 | 120.0° | 117.4° |
| C22 | C23 | H44 | 120.0° | 117.5° |
| C17 | C24 | N25 | 116.5° | 120.0° |
| C17 | C24 | O26 | 116.7° | 120.0° |
| C1 | N25 | C24 | 128.2° | 120.0° |
| N25 | C1 | H27 | 110.4° | 110.4° |
| C1 | N25 | H46 | 115.9° | 120.0° |
| N25 | C24 | O26 | 126.7° | 120.0° |
| C24 | N25 | H46 | 115.9° | 120.0° |
| H28 | C2 | H29 | 109.5° | 110.3° |
| H30 | C3 | H31 | 109.5° | 110.5° |
| H33 | C5 | H32 | 109.5° | 110.4° |
| H39 | C20 | H38 | 109.5° | 109.6° |
| H39 | C20 | H40 | 109.4° | 109.4° |
| H38 | C20 | H40 | 109.5° | 109.4° |
| H42 | C22 | H43 | 109.5° | 115.5° |
| H45 | C23 | H44 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H28 | 119.5° | 118.9° |
| C1 | C2 | C3 | H29 | 119.5° | 119.0° |
| C1 | C2 | C3 | N4 | 32.5° | 23.8° |
| C2 | C1 | C5 | N25 | 121.3° | 118.9° |
| C2 | C1 | C5 | H27 | 113.8° | 118.9° |
| C2 | C1 | C5 | N4 | 18.1° | 23.9° |
| C2 | C1 | N25 | H27 | 122.5° | 122.2° |
| C2 | C1 | N25 | C24 | 160.2° | 86.5° |
| C1 | C2 | H28 | H29 | 121.5° | 122.2° |
| C1 | C2 | C3 | H30 | 86.8° | 142.6° |
| C1 | C2 | C3 | H31 | 151.8° | 95.0° |
| C2 | C1 | C5 | H33 | 102.2° | 94.9° |
| C2 | C1 | C5 | H32 | 138.4° | 142.7° |
| C2 | C1 | N25 | H46 | 19.8° | 93.5° |
| C2 | C3 | N4 | H30 | 119.3° | 118.8° |
| C2 | C3 | N4 | H31 | 119.3° | 118.7° |
| C3 | C2 | C1 | C5 | 29.8° | 0.0° |
| C2 | C3 | N4 | C5 | 20.4° | 39.4° |
| C2 | C3 | N4 | C6 | 104.2° | 159.0° |
| C3 | C2 | C1 | N25 | 93.0° | 118.9° |
| C3 | C2 | C1 | H27 | 143.7° | 118.9° |
| C3 | C2 | H28 | H29 | 121.5° | 122.2° |
| C2 | C3 | H30 | H31 | 122.1° | 122.4° |
| C3 | N4 | C5 | C1 | 1.1° | 39.5° |
| C3 | N4 | C5 | C6 | 132.4° | 119.5° |
| C3 | N4 | C6 | C7 | 100.6° | 59.9° |
| C3 | N4 | C6 | N11 | 84.0° | 119.9° |
| N4 | C3 | C2 | H28 | 152.0° | 95.1° |
| N4 | C3 | C2 | H29 | 87.0° | 142.8° |
| N4 | C3 | H30 | H31 | 122.0° | 122.5° |
| C3 | N4 | C5 | H33 | 121.4° | 79.3° |
| C3 | N4 | C5 | H32 | 119.2° | 158.3° |
| C1 | C5 | N4 | H33 | 120.2° | 118.8° |
| C1 | C5 | N4 | H32 | 120.3° | 118.8° |
| C1 | C5 | N4 | C6 | 131.3° | 159.0° |
| C5 | C1 | N25 | H27 | 124.2° | 122.2° |
| C5 | C1 | N25 | C24 | 86.5° | 157.9° |
| C5 | C1 | C2 | H28 | 149.3° | 118.9° |
| C5 | C1 | C2 | H29 | 89.7° | 118.9° |
| C1 | C5 | H33 | H32 | 119.2° | 122.5° |
| C5 | C1 | N25 | H46 | 93.5° | 22.1° |
| C5 | N4 | C6 | C7 | 134.7° | 175.3° |
| C5 | N4 | C6 | N11 | 40.7° | 4.5° |
| N4 | C5 | C1 | N25 | 103.2° | 95.0° |
| N4 | C5 | C1 | H27 | 131.9° | 142.8° |
| C5 | N4 | C3 | H30 | 98.9° | 158.2° |
| C5 | N4 | C3 | H31 | 139.7° | 79.3° |
| N4 | C5 | H33 | H32 | 119.2° | 122.4° |
| N4 | C6 | C7 | N11 | 175.1° | 179.8° |
| N4 | C6 | C7 | C8 | 177.1° | 180.0° |
| N4 | C6 | N11 | C10 | 177.0° | 179.8° |
| C6 | N4 | C3 | H30 | 136.5° | 82.2° |
| C6 | N4 | C3 | H31 | 15.2° | 40.3° |
| C6 | N4 | C5 | H33 | 11.1° | 40.2° |
| C6 | N4 | C5 | H32 | 108.4° | 82.1° |
| N4 | C6 | C7 | H34 | 2.9° | 0.1° |
| C6 | C7 | C8 | H34 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.2° | 0.0° |
| C7 | C6 | N11 | C10 | 1.6° | 0.4° |
| C6 | C7 | C8 | H35 | 178.8° | 180.0° |
| C7 | C8 | C9 | H35 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C8 | C7 | C6 | N11 | 1.9° | 0.2° |
| C7 | C8 | C9 | CL12 | 179.9° | 180.0° |
| C8 | C9 | C10 | CL12 | 179.8° | 180.0° |
| C8 | C9 | C10 | N11 | 0.0° | 0.2° |
| C9 | C8 | C7 | H34 | 178.8° | 179.9° |
| C8 | C9 | C10 | H36 | 179.9° | 180.0° |
| C9 | C10 | N11 | C6 | 0.6° | 0.5° |
| C9 | C10 | N11 | H36 | 180.0° | 179.8° |
| C10 | C9 | C8 | H35 | 179.7° | 179.9° |
| N11 | C6 | C7 | H34 | 178.1° | 179.8° |
| C6 | N11 | C10 | H36 | 179.4° | 179.8° |
| N11 | C10 | C9 | CL12 | 179.8° | 179.8° |
| CL12 | C9 | C8 | H35 | 0.1° | 0.0° |
| CL12 | C9 | C10 | H36 | 0.2° | 0.0° |
| N13 | C14 | C15 | H37 | 180.0° | 180.0° |
| N13 | C14 | C15 | N16 | 1.0° | 0.0° |
| C14 | N13 | C18 | C17 | 0.1° | 0.0° |
| C14 | N13 | C18 | O19 | 178.2° | 180.0° |
| N13 | C14 | C15 | C21 | 179.3° | 180.0° |
| C14 | C15 | N16 | C21 | 178.3° | 179.9° |
| C14 | C15 | N16 | C17 | 0.3° | 0.0° |
| C15 | C14 | N13 | C18 | 0.8° | 0.0° |
| C14 | C15 | C21 | C22 | 143.4° | 34.9° |
| C14 | C15 | C21 | C23 | 147.6° | 33.7° |
| C14 | C15 | C21 | H41 | 3.5° | 179.3° |
| C15 | N16 | C17 | C18 | 0.3° | 0.0° |
| N16 | C15 | C21 | C22 | 35.0° | 145.0° |
| N16 | C15 | C21 | C23 | 34.0° | 146.3° |
| C15 | N16 | C17 | C24 | 179.9° | 180.0° |
| N16 | C15 | C14 | H37 | 179.0° | 180.0° |
| N16 | C15 | C21 | H41 | 174.9° | 0.7° |
| N16 | C17 | C18 | N13 | 0.4° | 0.0° |
| N16 | C17 | C18 | C24 | 179.5° | 180.0° |
| N16 | C17 | C18 | O19 | 178.8° | 180.0° |
| C17 | N16 | C15 | C21 | 178.7° | 179.9° |
| N16 | C17 | C24 | N25 | 179.0° | 0.0° |
| N16 | C17 | C24 | O26 | 0.2° | 180.0° |
| N13 | C18 | C17 | O19 | 178.4° | 180.0° |
| N13 | C18 | O19 | C20 | 4.7° | 0.0° |
| N13 | C18 | C17 | C24 | 179.9° | 180.0° |
| C18 | N13 | C14 | H37 | 179.2° | 180.0° |
| C17 | C18 | O19 | C20 | 173.8° | 180.0° |
| C18 | C17 | C24 | N25 | 1.5° | 180.0° |
| C18 | C17 | C24 | O26 | 179.3° | 0.0° |
| O19 | C18 | C17 | C24 | 1.7° | 0.0° |
| C18 | O19 | C20 | H39 | 180.0° | 60.1° |
| C18 | O19 | C20 | H38 | 60.0° | 60.0° |
| C18 | O19 | C20 | H40 | 60.0° | 180.0° |
| O19 | C20 | H39 | H38 | 120.0° | 120.1° |
| O19 | C20 | H39 | H40 | 120.0° | 119.9° |
| O19 | C20 | H38 | H40 | 120.0° | 120.0° |
| C15 | C21 | C22 | C23 | 113.6° | 107.5° |
| C15 | C21 | C22 | H41 | 140.2° | 145.1° |
| C15 | C21 | C23 | H41 | 151.2° | 144.9° |
| C21 | C15 | C14 | H37 | 0.7° | 0.1° |
| C15 | C21 | C22 | H42 | 137.0° | 145.0° |
| C15 | C21 | C22 | H43 | 4.1° | 0.1° |
| C15 | C21 | C23 | H45 | 6.8° | 0.1° |
| C15 | C21 | C23 | H44 | 147.8° | 145.0° |
| C22 | C21 | C23 | H41 | 106.1° | 107.6° |
| C21 | C22 | C23 | H42 | 109.4° | 107.5° |
| C21 | C22 | C23 | H43 | 109.4° | 107.5° |
| C21 | C22 | H42 | H43 | 144.9° | 145.7° |
| C22 | C21 | C23 | H45 | 109.5° | 107.4° |
| C22 | C21 | C23 | H44 | 109.5° | 107.5° |
| C21 | C23 | H45 | H44 | 144.7° | 145.8° |
| C23 | C22 | H42 | H43 | 144.8° | 145.7° |
| C22 | C23 | H45 | H44 | 144.7° | 145.6° |
| C17 | C24 | N25 | C1 | 178.6° | 180.0° |
| C17 | C24 | N25 | O26 | 179.1° | 180.0° |
| C17 | C24 | N25 | H46 | 1.4° | 0.0° |
| C1 | N25 | C24 | H46 | 180.0° | 180.0° |
| C1 | N25 | C24 | O26 | 2.3° | 0.1° |
| N25 | C1 | C2 | H28 | 26.5° | 0.0° |
| N25 | C1 | C2 | H29 | 147.5° | 122.2° |
| N25 | C1 | C5 | H33 | 136.5° | 146.2° |
| N25 | C1 | C5 | H32 | 17.1° | 23.8° |
| C24 | N25 | C1 | H27 | 37.7° | 35.7° |
| O26 | C24 | N25 | H46 | 177.7° | 180.0° |
| H27 | C1 | C2 | H28 | 96.8° | 122.2° |
| H27 | C1 | C2 | H29 | 24.2° | 0.0° |
| H27 | C1 | C5 | H33 | 11.7° | 24.0° |
| H27 | C1 | C5 | H32 | 107.8° | 98.5° |
| H27 | C1 | N25 | H46 | 142.3° | 144.3° |
| H28 | C2 | C3 | H30 | 32.7° | 23.7° |
| H28 | C2 | C3 | H31 | 88.7° | 146.2° |
| H29 | C2 | C3 | H30 | 153.7° | 98.4° |
| H29 | C2 | C3 | H31 | 32.3° | 24.0° |
| H34 | C7 | C8 | H35 | 1.2° | 0.0° |
| H39 | C20 | H38 | H40 | 120.0° | 120.0° |
| H41 | C21 | C22 | H42 | 3.2° | 0.0° |
| H41 | C21 | C22 | H43 | 144.3° | 145.0° |
| H41 | C21 | C23 | H45 | 144.4° | 145.0° |
| H41 | C21 | C23 | H44 | 3.4° | 0.1° |
| H42 | C22 | C23 | H45 | 141.1° | 145.1° |
| H42 | C22 | C23 | H44 | 0.1° | 0.1° |
| H43 | C22 | C23 | H45 | 0.1° | 0.0° |
| H43 | C22 | C23 | H44 | 141.1° | 145.0° |
