H2J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C12 | sing | 1.74Å | 1.74Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| O2 | C7 | doub | 1.21Å | 1.22Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.41Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.35Å | 1.36Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C2 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C12 | C13 | 118.3° | 119.9° |
| CL1 | C12 | C11 | 119.7° | 120.0° |
| C13 | C12 | C11 | 121.9° | 120.0° |
| C12 | C13 | C8 | 118.9° | 119.9° |
| C12 | C13 | H6 | 120.6° | 120.1° |
| C12 | C11 | C10 | 118.7° | 120.2° |
| C12 | C11 | H13 | 120.6° | 120.0° |
| C13 | C8 | N1 | 121.7° | 120.0° |
| C13 | C8 | C9 | 120.0° | 119.9° |
| C8 | C13 | H6 | 120.5° | 120.1° |
| C11 | C10 | C9 | 120.9° | 120.1° |
| C11 | C10 | H5 | 119.6° | 120.0° |
| C10 | C11 | H13 | 120.7° | 119.9° |
| O2 | C7 | N1 | 123.7° | 120.0° |
| O2 | C7 | C6 | 121.0° | 120.0° |
| C3 | C4 | C5 | 121.2° | 120.1° |
| C4 | C3 | C2 | 119.7° | 119.9° |
| C3 | C4 | H2 | 119.4° | 119.9° |
| C4 | C3 | H11 | 120.2° | 120.1° |
| C4 | C5 | C6 | 121.2° | 119.9° |
| C4 | C5 | C14 | 118.2° | 120.1° |
| C5 | C4 | H2 | 119.4° | 120.0° |
| C3 | C2 | O1 | 119.0° | 120.1° |
| C3 | C2 | C15 | 119.7° | 119.9° |
| C2 | C3 | H11 | 120.1° | 120.0° |
| N1 | C8 | C9 | 118.3° | 120.1° |
| C8 | N1 | C7 | 126.9° | 120.0° |
| C8 | N1 | H1 | 116.5° | 120.1° |
| C8 | C9 | C10 | 119.6° | 120.0° |
| C8 | C9 | H12 | 120.2° | 120.0° |
| N1 | C7 | C6 | 115.3° | 120.0° |
| C7 | N1 | H1 | 116.5° | 119.9° |
| C7 | C6 | C5 | 111.3° | 109.5° |
| C7 | C6 | H3 | 109.0° | 109.5° |
| C7 | C6 | H4 | 109.0° | 109.4° |
| C9 | C10 | H5 | 119.6° | 119.9° |
| C10 | C9 | H12 | 120.2° | 120.0° |
| C6 | C5 | C14 | 120.6° | 119.9° |
| C5 | C6 | H3 | 109.0° | 109.5° |
| C5 | C6 | H4 | 109.0° | 109.4° |
| C5 | C14 | C15 | 121.5° | 120.1° |
| C5 | C14 | H14 | 119.3° | 120.0° |
| C2 | O1 | C1 | 118.8° | 117.0° |
| O1 | C2 | C15 | 121.2° | 120.1° |
| O1 | C1 | H8 | 109.5° | 109.5° |
| O1 | C1 | H9 | 109.5° | 109.5° |
| O1 | C1 | H10 | 109.4° | 109.5° |
| C2 | C15 | C14 | 119.7° | 119.9° |
| C2 | C15 | H7 | 120.2° | 120.0° |
| C14 | C15 | H7 | 120.1° | 120.1° |
| C15 | C14 | H14 | 119.3° | 120.0° |
| H3 | C6 | H4 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C12 | C13 | C11 | 179.0° | 179.9° |
| CL1 | C12 | C13 | C8 | 179.3° | 180.0° |
| CL1 | C12 | C11 | C10 | 179.8° | 179.7° |
| CL1 | C12 | C13 | H6 | 0.7° | 0.1° |
| CL1 | C12 | C11 | H13 | 0.2° | 0.0° |
| C12 | C13 | C8 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 1.2° | 0.4° |
| C12 | C13 | C8 | N1 | 179.4° | 180.0° |
| C12 | C13 | C8 | C9 | 0.8° | 0.1° |
| C13 | C12 | C11 | H13 | 178.8° | 180.0° |
| C11 | C12 | C13 | C8 | 0.3° | 0.1° |
| C12 | C11 | C10 | H13 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 1.0° | 0.4° |
| C12 | C11 | C10 | H5 | 179.0° | 179.7° |
| C11 | C12 | C13 | H6 | 179.7° | 180.0° |
| C13 | C8 | N1 | C9 | 178.6° | 179.8° |
| C13 | C8 | N1 | C7 | 34.1° | 144.7° |
| C13 | C8 | C9 | C10 | 1.0° | 0.1° |
| C13 | C8 | N1 | H1 | 145.8° | 35.6° |
| C13 | C8 | C9 | H12 | 179.0° | 179.7° |
| C11 | C10 | C9 | C8 | 0.1° | 0.1° |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| C11 | C10 | C9 | H12 | 179.9° | 180.0° |
| O2 | C7 | N1 | C8 | 4.3° | 4.4° |
| O2 | C7 | N1 | C6 | 178.3° | 179.9° |
| O2 | C7 | C6 | C5 | 29.8° | 0.1° |
| O2 | C7 | N1 | H1 | 175.7° | 175.3° |
| O2 | C7 | C6 | H3 | 90.5° | 120.0° |
| O2 | C7 | C6 | H4 | 150.1° | 120.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C4 | C3 | C2 | H11 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 178.7° | 180.0° |
| C3 | C4 | C5 | C14 | 0.1° | 0.0° |
| C4 | C3 | C2 | O1 | 179.5° | 180.0° |
| C4 | C3 | C2 | C15 | 0.1° | 0.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | C7 | 79.9° | 90.0° |
| C4 | C5 | C6 | C14 | 178.6° | 180.0° |
| C4 | C5 | C14 | C15 | 0.2° | 0.0° |
| C4 | C5 | C6 | H3 | 40.4° | 150.0° |
| C4 | C5 | C6 | H4 | 159.9° | 30.0° |
| C5 | C4 | C3 | H11 | 179.9° | 180.0° |
| C4 | C5 | C14 | H14 | 179.8° | 180.0° |
| C3 | C2 | O1 | C15 | 179.4° | 179.9° |
| C3 | C2 | O1 | C1 | 138.0° | 0.0° |
| C3 | C2 | C15 | C14 | 0.1° | 0.0° |
| C2 | C3 | C4 | H2 | 179.9° | 179.7° |
| C3 | C2 | C15 | H7 | 179.9° | 180.0° |
| C8 | N1 | C7 | H1 | 180.0° | 179.6° |
| C8 | N1 | C7 | C6 | 177.4° | 175.7° |
| N1 | C8 | C9 | C10 | 179.6° | 180.0° |
| N1 | C8 | C13 | H6 | 0.7° | 0.1° |
| N1 | C8 | C9 | H12 | 0.4° | 0.1° |
| C9 | C8 | N1 | C7 | 147.3° | 35.1° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C9 | C8 | N1 | H1 | 32.7° | 144.5° |
| C8 | C9 | C10 | H5 | 179.9° | 179.9° |
| C9 | C8 | C13 | H6 | 179.2° | 179.8° |
| N1 | C7 | C6 | C5 | 151.8° | 180.0° |
| N1 | C7 | C6 | H3 | 87.9° | 60.0° |
| N1 | C7 | C6 | H4 | 31.5° | 60.1° |
| C7 | C6 | C5 | H3 | 120.3° | 120.0° |
| C7 | C6 | C5 | H4 | 120.3° | 119.9° |
| C7 | C6 | C5 | C14 | 98.7° | 90.0° |
| C6 | C7 | N1 | H1 | 2.7° | 4.7° |
| C7 | C6 | H3 | H4 | 119.1° | 120.0° |
| C9 | C10 | C11 | H13 | 179.0° | 180.0° |
| C6 | C5 | C14 | C15 | 178.8° | 180.0° |
| C6 | C5 | C4 | H2 | 1.3° | 0.3° |
| C5 | C6 | H3 | H4 | 119.1° | 120.0° |
| C6 | C5 | C14 | H14 | 1.2° | 0.0° |
| C5 | C14 | C15 | C2 | 0.2° | 0.0° |
| C5 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C5 | C4 | H2 | 179.9° | 179.7° |
| C14 | C5 | C6 | H3 | 141.0° | 30.0° |
| C14 | C5 | C6 | H4 | 21.6° | 150.1° |
| C5 | C14 | C15 | H7 | 179.8° | 180.0° |
| O1 | C2 | C15 | C14 | 179.6° | 180.0° |
| O1 | C2 | C15 | H7 | 0.4° | 0.1° |
| C2 | O1 | C1 | H8 | 180.0° | 180.0° |
| C2 | O1 | C1 | H9 | 60.0° | 60.0° |
| C2 | O1 | C1 | H10 | 60.0° | 60.0° |
| O1 | C2 | C3 | H11 | 0.5° | 0.1° |
| C1 | O1 | C2 | C15 | 42.5° | 180.0° |
| O1 | C1 | H8 | H9 | 120.0° | 120.0° |
| O1 | C1 | H8 | H10 | 120.0° | 120.0° |
| O1 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C15 | C14 | H7 | 180.0° | 180.0° |
| C15 | C2 | C3 | H11 | 179.9° | 180.0° |
| C2 | C15 | C14 | H14 | 179.8° | 180.0° |
| H2 | C4 | C3 | H11 | 0.1° | 0.3° |
| H5 | C10 | C9 | H12 | 0.1° | 0.0° |
| H5 | C10 | C11 | H13 | 1.0° | 0.0° |
| H7 | C15 | C14 | H14 | 0.2° | 0.0° |
| H8 | C1 | H9 | H10 | 120.0° | 119.9° |
