JWH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C7 | doub | 1.21Å | 1.27Å | |
| C1 | C2 | doub | 1.38Å | 1.31Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.53Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.52Å | |
| C7 | O1 | sing | 1.35Å | 1.28Å | |
| C2 | C3 | sing | 1.39Å | 1.50Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.32Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.33Å | Aromatic |
| C5 | N1 | sing | 1.39Å | 1.50Å | |
| C5 | C4 | sing | 1.39Å | 1.53Å | Aromatic |
| N1 | C8 | sing | 1.35Å | 1.45Å | |
| C8 | O3 | doub | 1.21Å | 1.20Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C7 | C6 | 121.1° | 120.0° |
| O2 | C7 | O1 | 123.3° | 120.0° |
| C2 | C1 | C6 | 121.2° | 119.9° |
| C1 | C2 | C3 | 117.6° | 120.3° |
| C2 | C1 | H1 | 119.4° | 120.0° |
| C1 | C2 | H2 | 121.2° | 119.9° |
| C1 | C6 | C7 | 123.5° | 120.2° |
| C1 | C6 | C5 | 122.6° | 119.6° |
| C6 | C1 | H1 | 119.4° | 120.1° |
| C6 | C7 | O1 | 115.6° | 120.0° |
| C7 | C6 | C5 | 113.9° | 120.2° |
| C7 | O1 | H5 | 109.5° | 117.0° |
| C2 | C3 | C4 | 121.5° | 120.4° |
| C2 | C3 | H3 | 119.2° | 119.7° |
| C3 | C2 | H2 | 121.2° | 119.8° |
| C6 | C5 | N1 | 114.7° | 120.1° |
| C6 | C5 | C4 | 115.3° | 119.7° |
| C3 | C4 | C5 | 121.7° | 120.1° |
| C3 | C4 | H4 | 119.2° | 119.9° |
| C4 | C3 | H3 | 119.3° | 119.9° |
| N1 | C5 | C4 | 129.8° | 120.2° |
| C5 | N1 | C8 | 132.2° | 120.0° |
| C5 | N1 | H6 | 113.9° | 120.0° |
| C5 | C4 | H4 | 119.1° | 120.0° |
| N1 | C8 | O3 | 114.3° | 120.0° |
| N1 | C8 | C9 | 124.7° | 120.0° |
| C8 | N1 | H6 | 113.9° | 120.0° |
| O3 | C8 | C9 | 121.0° | 120.0° |
| C8 | C9 | C10 | 108.8° | 109.5° |
| C8 | C9 | H7 | 109.7° | 109.5° |
| C8 | C9 | H8 | 109.6° | 109.5° |
| C9 | C10 | C11 | 111.1° | 109.5° |
| C10 | C9 | H7 | 109.6° | 109.5° |
| C10 | C9 | H8 | 109.6° | 109.5° |
| C9 | C10 | H9 | 109.1° | 109.5° |
| C9 | C10 | H10 | 109.1° | 109.5° |
| C10 | C11 | C12 | 112.1° | 109.5° |
| C10 | C11 | H11 | 108.8° | 109.5° |
| C10 | C11 | H12 | 108.8° | 109.5° |
| C11 | C10 | H9 | 109.1° | 109.5° |
| C11 | C10 | H10 | 109.1° | 109.4° |
| C11 | C12 | C13 | 104.1° | 109.5° |
| C12 | C11 | H11 | 108.8° | 109.5° |
| C12 | C11 | H12 | 108.8° | 109.5° |
| C11 | C12 | H13 | 110.8° | 109.5° |
| C11 | C12 | H14 | 110.8° | 109.5° |
| C12 | C13 | C14 | 115.0° | 109.5° |
| C13 | C12 | H13 | 110.8° | 109.5° |
| C13 | C12 | H14 | 110.8° | 109.5° |
| C12 | C13 | H15 | 108.0° | 109.5° |
| C12 | C13 | H16 | 108.0° | 109.4° |
| C13 | C14 | C15 | 108.0° | 109.5° |
| C13 | C14 | H17 | 109.8° | 109.5° |
| C13 | C14 | H18 | 109.8° | 109.5° |
| C14 | C13 | H15 | 108.1° | 109.5° |
| C14 | C13 | H16 | 108.1° | 109.5° |
| C15 | C14 | H17 | 109.8° | 109.5° |
| C15 | C14 | H18 | 109.8° | 109.5° |
| C14 | C15 | H21 | 109.5° | 109.5° |
| C14 | C15 | H20 | 109.4° | 109.5° |
| C14 | C15 | H19 | 109.4° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.4° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.4° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| H21 | C15 | H20 | 109.5° | 109.5° |
| H21 | C15 | H19 | 109.4° | 109.5° |
| H20 | C15 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C7 | C6 | C1 | 10.2° | 175.0° |
| O2 | C7 | C6 | O1 | 177.8° | 180.0° |
| O2 | C7 | C6 | C5 | 170.4° | 5.0° |
| O2 | C7 | O1 | H5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | C7 | 179.2° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 1.4° | 0.3° |
| C1 | C2 | C3 | C4 | 0.5° | 0.1° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| C1 | C6 | C7 | C5 | 179.4° | 180.0° |
| C1 | C6 | C7 | O1 | 172.0° | 4.9° |
| C6 | C1 | C2 | C3 | 0.4° | 0.2° |
| C1 | C6 | C5 | N1 | 177.9° | 180.0° |
| C1 | C6 | C5 | C4 | 2.2° | 0.0° |
| C6 | C1 | C2 | H2 | 179.6° | 180.0° |
| C7 | C6 | C5 | N1 | 2.6° | 0.0° |
| C7 | C6 | C5 | C4 | 178.4° | 180.0° |
| C7 | C6 | C1 | H1 | 0.8° | 0.0° |
| C6 | C7 | O1 | H5 | 177.7° | 180.0° |
| O1 | C7 | C6 | C5 | 7.4° | 175.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.4° | 0.3° |
| C2 | C3 | C4 | H4 | 178.6° | 180.0° |
| C3 | C2 | C1 | H1 | 179.6° | 180.0° |
| C6 | C5 | C4 | C3 | 2.2° | 0.3° |
| C6 | C5 | N1 | C4 | 175.0° | 180.0° |
| C6 | C5 | N1 | C8 | 169.9° | 144.7° |
| C6 | C5 | C4 | H4 | 177.8° | 179.9° |
| C6 | C5 | N1 | H6 | 10.1° | 35.4° |
| C5 | C6 | C1 | H1 | 178.6° | 180.0° |
| C3 | C4 | C5 | N1 | 177.2° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C4 | C3 | C2 | H2 | 179.5° | 179.7° |
| C5 | N1 | C8 | H6 | 180.0° | 180.0° |
| C5 | N1 | C8 | O3 | 174.9° | 4.5° |
| C5 | N1 | C8 | C9 | 5.0° | 175.5° |
| N1 | C5 | C4 | H4 | 2.8° | 0.1° |
| C4 | C5 | N1 | C8 | 5.1° | 35.3° |
| C4 | C5 | N1 | H6 | 174.9° | 144.7° |
| C5 | C4 | C3 | H3 | 178.6° | 179.8° |
| N1 | C8 | O3 | C9 | 179.9° | 180.0° |
| N1 | C8 | C9 | C10 | 139.3° | 180.0° |
| N1 | C8 | C9 | H7 | 100.9° | 60.0° |
| N1 | C8 | C9 | H8 | 19.4° | 60.0° |
| O3 | C8 | C9 | C10 | 40.6° | 0.0° |
| O3 | C8 | C9 | H7 | 79.3° | 120.0° |
| O3 | C8 | C9 | H8 | 160.5° | 120.0° |
| O3 | C8 | N1 | H6 | 5.2° | 175.5° |
| C8 | C9 | C10 | H7 | 119.9° | 120.0° |
| C8 | C9 | C10 | H8 | 119.9° | 120.0° |
| C8 | C9 | C10 | C11 | 147.3° | 180.0° |
| C8 | C9 | H7 | H8 | 120.3° | 120.0° |
| C8 | C9 | C10 | H9 | 27.1° | 60.0° |
| C8 | C9 | C10 | H10 | 92.4° | 60.0° |
| C9 | C8 | N1 | H6 | 175.0° | 4.5° |
| C9 | C10 | C11 | H9 | 120.2° | 120.0° |
| C9 | C10 | C11 | H10 | 120.2° | 120.0° |
| C9 | C10 | C11 | C12 | 155.4° | 180.0° |
| C9 | C10 | C11 | H11 | 84.2° | 60.0° |
| C9 | C10 | C11 | H12 | 35.0° | 60.0° |
| C10 | C9 | H7 | H8 | 120.3° | 120.0° |
| C9 | C10 | H9 | H10 | 119.3° | 120.1° |
| C10 | C11 | C12 | H11 | 120.4° | 120.1° |
| C10 | C11 | C12 | H12 | 120.4° | 120.0° |
| C10 | C11 | C12 | C13 | 141.2° | 180.0° |
| C10 | C11 | H11 | H12 | 118.8° | 120.0° |
| C11 | C10 | C9 | H7 | 92.7° | 60.0° |
| C11 | C10 | C9 | H8 | 27.5° | 60.0° |
| C11 | C10 | H9 | H10 | 119.2° | 119.9° |
| C10 | C11 | C12 | H13 | 22.1° | 60.0° |
| C10 | C11 | C12 | H14 | 99.7° | 60.0° |
| C11 | C12 | C13 | H13 | 119.1° | 120.0° |
| C11 | C12 | C13 | H14 | 119.1° | 120.1° |
| C11 | C12 | C13 | C14 | 161.7° | 180.0° |
| C12 | C11 | H11 | H12 | 118.8° | 120.0° |
| C12 | C11 | C10 | H9 | 35.1° | 60.0° |
| C12 | C11 | C10 | H10 | 84.4° | 60.0° |
| C11 | C12 | H13 | H14 | 122.5° | 120.0° |
| C11 | C12 | C13 | H15 | 40.8° | 60.0° |
| C11 | C12 | C13 | H16 | 77.5° | 60.0° |
| C12 | C13 | C14 | H15 | 120.8° | 120.0° |
| C12 | C13 | C14 | H16 | 120.8° | 119.9° |
| C12 | C13 | C14 | C15 | 144.2° | 180.0° |
| C12 | C13 | C14 | H17 | 96.0° | 60.0° |
| C12 | C13 | C14 | H18 | 24.5° | 60.0° |
| C13 | C12 | C11 | H11 | 98.4° | 60.0° |
| C13 | C12 | C11 | H12 | 20.8° | 59.9° |
| C13 | C12 | H13 | H14 | 122.5° | 120.0° |
| C12 | C13 | H15 | H16 | 117.4° | 120.0° |
| C13 | C14 | C15 | H17 | 119.8° | 120.0° |
| C13 | C14 | C15 | H18 | 119.8° | 120.0° |
| C13 | C14 | H17 | H18 | 120.7° | 120.0° |
| C14 | C13 | C12 | H13 | 79.2° | 60.0° |
| C14 | C13 | C12 | H14 | 42.5° | 59.9° |
| C14 | C13 | H15 | H16 | 117.5° | 120.0° |
| C13 | C14 | C15 | H21 | 180.0° | 180.0° |
| C13 | C14 | C15 | H20 | 60.0° | 60.0° |
| C13 | C14 | C15 | H19 | 60.0° | 60.0° |
| C15 | C14 | H17 | H18 | 120.7° | 120.0° |
| C15 | C14 | C13 | H15 | 23.4° | 60.0° |
| C15 | C14 | C13 | H16 | 95.0° | 60.0° |
| C14 | C15 | H21 | H20 | 120.0° | 120.0° |
| C14 | C15 | H21 | H19 | 120.0° | 120.0° |
| C14 | C15 | H20 | H19 | 120.0° | 120.0° |
| H4 | C4 | C3 | H3 | 1.4° | 0.1° |
| H17 | C14 | C13 | H15 | 143.2° | 60.0° |
| H17 | C14 | C13 | H16 | 24.8° | 180.0° |
| H17 | C14 | C15 | H21 | 60.2° | 60.0° |
| H17 | C14 | C15 | H20 | 179.7° | 180.0° |
| H17 | C14 | C15 | H19 | 59.7° | 60.0° |
| H18 | C14 | C13 | H15 | 96.3° | 180.0° |
| H18 | C14 | C13 | H16 | 145.3° | 60.0° |
| H18 | C14 | C15 | H21 | 60.3° | 60.0° |
| H18 | C14 | C15 | H20 | 59.8° | 60.0° |
| H18 | C14 | C15 | H19 | 179.8° | 180.0° |
| H11 | C11 | C10 | H9 | 155.6° | 60.0° |
| H11 | C11 | C10 | H10 | 36.0° | 180.0° |
| H11 | C11 | C12 | H13 | 142.5° | 180.0° |
| H11 | C11 | C12 | H14 | 20.7° | 60.1° |
| H12 | C11 | C10 | H9 | 85.3° | 180.0° |
| H12 | C11 | C10 | H10 | 155.2° | 60.1° |
| H12 | C11 | C12 | H13 | 98.3° | 60.1° |
| H12 | C11 | C12 | H14 | 139.9° | NaN° |
| H7 | C9 | C10 | H9 | 147.0° | 60.0° |
| H7 | C9 | C10 | H10 | 27.5° | 180.0° |
| H8 | C9 | C10 | H9 | 92.8° | 180.0° |
| H8 | C9 | C10 | H10 | 147.7° | 60.0° |
| H13 | C12 | C13 | H15 | 159.9° | 60.1° |
| H13 | C12 | C13 | H16 | 41.6° | 180.0° |
| H14 | C12 | C13 | H15 | 78.3° | 180.0° |
| H14 | C12 | C13 | H16 | 163.4° | 60.0° |
| H3 | C3 | C2 | H2 | 0.6° | 0.2° |
| H1 | C1 | C2 | H2 | 0.4° | 0.2° |
| H21 | C15 | H20 | H19 | 120.0° | 120.0° |
