J6H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.25Å | |
| O3 | C2 | sing | 1.34Å | 1.24Å | |
| C2 | C4 | sing | 1.51Å | 1.52Å | |
| C15 | N16 | sing | 1.36Å | 1.36Å | |
| C15 | C14 | doub | 1.35Å | 1.36Å | |
| N16 | C17 | sing | 1.35Å | 1.37Å | |
| C14 | C13 | sing | 1.40Å | 1.39Å | |
| C17 | O18 | doub | 1.22Å | 1.26Å | |
| C17 | C19 | sing | 1.41Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C13 | C19 | doub | 1.36Å | 1.39Å | |
| C13 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | CL1 | sing | 1.74Å | 1.74Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H24 | sing | 1.08Å | 1.08Å | |
| C8 | H25 | sing | 1.08Å | 1.08Å | |
| C11 | H26 | sing | 1.08Å | 1.08Å | |
| C12 | H27 | sing | 1.08Å | 1.08Å | |
| C14 | H28 | sing | 1.08Å | 1.08Å | |
| C15 | H29 | sing | 1.08Å | 1.08Å | |
| C19 | H30 | sing | 1.08Å | 1.08Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C4 | H22 | sing | 1.09Å | 1.10Å | |
| C4 | H23 | sing | 1.09Å | 1.10Å | |
| N16 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O3 | 124.3° | 120.0° |
| O1 | C2 | C4 | 116.4° | 120.0° |
| O3 | C2 | C4 | 119.2° | 120.0° |
| C2 | O3 | H1 | 109.5° | 117.0° |
| C2 | C4 | C5 | 114.8° | 109.5° |
| C2 | C4 | H22 | 108.1° | 109.5° |
| C2 | C4 | H23 | 108.1° | 109.5° |
| N16 | C15 | C14 | 120.9° | 120.7° |
| C15 | N16 | C17 | 123.3° | 120.8° |
| N16 | C15 | H29 | 119.5° | 119.7° |
| C15 | N16 | H21 | 118.4° | 119.6° |
| C15 | C14 | C13 | 120.1° | 119.9° |
| C15 | C14 | H28 | 119.9° | 120.0° |
| C14 | C15 | H29 | 119.5° | 119.6° |
| N16 | C17 | O18 | 119.1° | 120.0° |
| N16 | C17 | C19 | 115.4° | 120.0° |
| C17 | N16 | H21 | 118.4° | 119.6° |
| C14 | C13 | C19 | 118.0° | 119.3° |
| C14 | C13 | C5 | 122.0° | 120.4° |
| C13 | C14 | H28 | 119.9° | 120.0° |
| O18 | C17 | C19 | 125.6° | 120.0° |
| C17 | C19 | C13 | 122.3° | 119.3° |
| C17 | C19 | H30 | 118.8° | 120.4° |
| C4 | C5 | C13 | 114.8° | 109.4° |
| C4 | C5 | C6 | 109.8° | 109.5° |
| C4 | C5 | H20 | 106.5° | 109.5° |
| C5 | C4 | H22 | 108.1° | 109.5° |
| C5 | C4 | H23 | 108.1° | 109.5° |
| C19 | C13 | C5 | 120.0° | 120.3° |
| C13 | C19 | H30 | 118.8° | 120.4° |
| C13 | C5 | C6 | 112.2° | 109.4° |
| C13 | C5 | H20 | 106.5° | 109.4° |
| C5 | C6 | C12 | 121.9° | 120.0° |
| C5 | C6 | C7 | 119.6° | 120.0° |
| C6 | C5 | H20 | 106.6° | 109.5° |
| C12 | C6 | C7 | 118.5° | 120.0° |
| C6 | C12 | C11 | 120.7° | 120.0° |
| C6 | C12 | H27 | 119.7° | 120.0° |
| C6 | C7 | C8 | 120.6° | 120.0° |
| C6 | C7 | H24 | 119.7° | 120.0° |
| C12 | C11 | C9 | 119.5° | 120.0° |
| C12 | C11 | H26 | 120.3° | 120.0° |
| C11 | C12 | H27 | 119.6° | 120.0° |
| C7 | C8 | C9 | 119.9° | 120.0° |
| C8 | C7 | H24 | 119.7° | 120.0° |
| C7 | C8 | H25 | 120.0° | 120.0° |
| C11 | C9 | C8 | 120.9° | 119.9° |
| C11 | C9 | CL1 | 119.6° | 120.0° |
| C9 | C11 | H26 | 120.3° | 120.0° |
| C8 | C9 | CL1 | 119.6° | 120.0° |
| C9 | C8 | H25 | 120.1° | 120.0° |
| H22 | C4 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O3 | C4 | 179.9° | 179.8° |
| O1 | C2 | C4 | C5 | 133.0° | 0.0° |
| O1 | C2 | O3 | H1 | 0.0° | 0.3° |
| O1 | C2 | C4 | H22 | 106.2° | 120.0° |
| O1 | C2 | C4 | H23 | 12.3° | 120.0° |
| O3 | C2 | C4 | C5 | 46.9° | 179.7° |
| O3 | C2 | C4 | H22 | 73.9° | 60.3° |
| O3 | C2 | C4 | H23 | 167.7° | 59.7° |
| C2 | C4 | C5 | H22 | 120.8° | 120.0° |
| C2 | C4 | C5 | H23 | 120.8° | 120.0° |
| C2 | C4 | C5 | C13 | 62.6° | 175.0° |
| C2 | C4 | C5 | C6 | 169.9° | 65.0° |
| C2 | C4 | C5 | H20 | 55.0° | 55.0° |
| C4 | C2 | O3 | H1 | 179.9° | 180.0° |
| C2 | C4 | H22 | H23 | 117.6° | 120.0° |
| N16 | C15 | C14 | H29 | 180.0° | 180.0° |
| C15 | N16 | C17 | H21 | 180.0° | 179.7° |
| N16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | N16 | C17 | O18 | 180.0° | 180.0° |
| C15 | N16 | C17 | C19 | 0.0° | 0.6° |
| N16 | C15 | C14 | H28 | 180.0° | 179.9° |
| C14 | C15 | N16 | C17 | 0.0° | 0.3° |
| C15 | C14 | C13 | H28 | 180.0° | 180.0° |
| C15 | C14 | C13 | C19 | 0.0° | 0.0° |
| C15 | C14 | C13 | C5 | 180.0° | 179.7° |
| C14 | C15 | N16 | H21 | 180.0° | 180.0° |
| N16 | C17 | O18 | C19 | 179.9° | 179.3° |
| N16 | C17 | C19 | C13 | 0.0° | 0.6° |
| C17 | N16 | C15 | H29 | 180.0° | 179.7° |
| N16 | C17 | C19 | H30 | 180.0° | 179.4° |
| C14 | C13 | C19 | C17 | 0.0° | 0.3° |
| C14 | C13 | C5 | C4 | 14.5° | 53.2° |
| C14 | C13 | C19 | C5 | 179.9° | 179.7° |
| C14 | C13 | C5 | C6 | 111.8° | 66.8° |
| C14 | C13 | C5 | H20 | 132.0° | 173.2° |
| C13 | C14 | C15 | H29 | 180.0° | 180.0° |
| C14 | C13 | C19 | H30 | 180.0° | 179.7° |
| O18 | C17 | C19 | C13 | 179.9° | 180.0° |
| O18 | C17 | C19 | H30 | 0.0° | 0.0° |
| O18 | C17 | N16 | H21 | 0.1° | 0.3° |
| C17 | C19 | C13 | H30 | 180.0° | 180.0° |
| C17 | C19 | C13 | C5 | 180.0° | 180.0° |
| C19 | C17 | N16 | H21 | 180.0° | 179.7° |
| C4 | C5 | C13 | C19 | 165.4° | 126.5° |
| C4 | C5 | C13 | C6 | 126.3° | 120.0° |
| C4 | C5 | C13 | H20 | 117.5° | 120.0° |
| C4 | C5 | C6 | H20 | 114.9° | 120.1° |
| C4 | C5 | C6 | C12 | 95.6° | 128.3° |
| C4 | C5 | C6 | C7 | 84.4° | 51.9° |
| C5 | C4 | H22 | H23 | 117.5° | 120.0° |
| C19 | C13 | C5 | C6 | 68.3° | 113.5° |
| C19 | C13 | C5 | H20 | 47.9° | 6.5° |
| C19 | C13 | C14 | H28 | 179.9° | 180.0° |
| C13 | C5 | C6 | H20 | 116.2° | 120.0° |
| C13 | C5 | C6 | C12 | 33.3° | 111.8° |
| C13 | C5 | C6 | C7 | 146.7° | 68.1° |
| C5 | C13 | C14 | H28 | 0.0° | 0.3° |
| C5 | C13 | C19 | H30 | 0.0° | 0.0° |
| C13 | C5 | C4 | H22 | 176.7° | 65.0° |
| C13 | C5 | C4 | H23 | 58.2° | 55.0° |
| C5 | C6 | C12 | C7 | 180.0° | 179.8° |
| C5 | C6 | C12 | C11 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 180.0° | 180.0° |
| C5 | C6 | C7 | H24 | 0.0° | 0.1° |
| C5 | C6 | C12 | H27 | 0.0° | 0.0° |
| C6 | C5 | C4 | H22 | 49.2° | 55.0° |
| C6 | C5 | C4 | H23 | 69.3° | 175.0° |
| C6 | C12 | C11 | H27 | 180.0° | 180.0° |
| C12 | C6 | C7 | C8 | 0.0° | 0.2° |
| C6 | C12 | C11 | C9 | 0.0° | 0.1° |
| C12 | C6 | C5 | H20 | 149.5° | 8.2° |
| C12 | C6 | C7 | H24 | 179.9° | 179.7° |
| C6 | C12 | C11 | H26 | 180.0° | 179.8° |
| C7 | C6 | C12 | C11 | 0.0° | 0.2° |
| C6 | C7 | C8 | H24 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.1° |
| C7 | C6 | C5 | H20 | 30.6° | 172.0° |
| C6 | C7 | C8 | H25 | 179.9° | 180.0° |
| C7 | C6 | C12 | H27 | 180.0° | 179.8° |
| C12 | C11 | C9 | H26 | 180.0° | 179.7° |
| C12 | C11 | C9 | C8 | 0.0° | 0.4° |
| C12 | C11 | C9 | CL1 | 180.0° | 180.0° |
| C7 | C8 | C9 | C11 | 0.0° | 0.3° |
| C7 | C8 | C9 | H25 | 180.0° | 179.9° |
| C7 | C8 | C9 | CL1 | 180.0° | 180.0° |
| C11 | C9 | C8 | CL1 | 180.0° | 179.7° |
| C11 | C9 | C8 | H25 | 180.0° | 179.7° |
| C9 | C11 | C12 | H27 | 180.0° | 179.9° |
| C9 | C8 | C7 | H24 | 180.0° | 180.0° |
| C8 | C9 | C11 | H26 | 180.0° | 179.9° |
| CL1 | C9 | C8 | H25 | 0.0° | 0.1° |
| CL1 | C9 | C11 | H26 | 0.0° | 0.2° |
| H20 | C5 | C4 | H22 | 65.8° | 175.0° |
| H20 | C5 | C4 | H23 | 175.7° | 65.0° |
| H24 | C7 | C8 | H25 | 0.1° | 0.1° |
| H26 | C11 | C12 | H27 | 0.0° | 0.2° |
| H28 | C14 | C15 | H29 | 0.0° | 0.0° |
| H29 | C15 | N16 | H21 | 0.0° | 0.1° |
