HJG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C15 | sing | 1.43Å | 1.44Å | |
| C22 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C2 | sing | 1.51Å | 1.53Å | |
| C15 | C23 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C7 | sing | 1.41Å | 1.44Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.35Å | Aromatic |
| CL1 | C12 | sing | 1.74Å | 1.75Å | |
| C7 | N20 | doub | 1.32Å | 1.32Å | Aromatic |
| C7 | N6 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | N6 | sing | 1.36Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| N20 | N19 | sing | 1.29Å | 1.39Å | Aromatic |
| N6 | C18 | sing | 1.36Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| N19 | C18 | doub | 1.31Å | 1.31Å | Aromatic |
| C18 | C8 | sing | 1.51Å | 1.51Å | |
| C9 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | C16 | sing | 1.53Å | 1.52Å | |
| C8 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.48Å | |
| C13 | H35 | sing | 1.08Å | 1.08Å | |
| C17 | H40 | sing | 1.09Å | 1.10Å | |
| C17 | H39 | sing | 1.09Å | 1.10Å | |
| C16 | H37 | sing | 1.09Å | 1.10Å | |
| C16 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C11 | H34 | sing | 1.08Å | 1.08Å | |
| C3 | H30 | sing | 1.08Å | 1.08Å | |
| C4 | H31 | sing | 1.08Å | 1.08Å | |
| C5 | H32 | sing | 1.08Å | 1.08Å | |
| C10 | H33 | sing | 1.08Å | 1.08Å | |
| C14 | H36 | sing | 1.08Å | 1.08Å | |
| O21 | H41 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C15 | C22 | 107.9° | 109.5° |
| O21 | C15 | C2 | 108.2° | 109.5° |
| O21 | C15 | C23 | 106.9° | 109.4° |
| C15 | O21 | H41 | 109.5° | 114.0° |
| C22 | C15 | C2 | 110.8° | 109.5° |
| C22 | C15 | C23 | 111.5° | 109.5° |
| C15 | C22 | H24 | 109.5° | 109.5° |
| C15 | C22 | H25 | 109.5° | 109.5° |
| C15 | C22 | H26 | 109.5° | 109.4° |
| C2 | C15 | C23 | 111.3° | 109.5° |
| C15 | C2 | C3 | 121.3° | 120.4° |
| C15 | C2 | C7 | 121.2° | 120.3° |
| C15 | C23 | H29 | 109.5° | 109.5° |
| C15 | C23 | H27 | 109.5° | 109.4° |
| C15 | C23 | H28 | 109.4° | 109.4° |
| C2 | C3 | C4 | 122.0° | 119.7° |
| C3 | C2 | C7 | 117.5° | 119.3° |
| C2 | C3 | H30 | 119.0° | 120.1° |
| C3 | C4 | C5 | 120.3° | 120.4° |
| C4 | C3 | H30 | 119.0° | 120.1° |
| C3 | C4 | H31 | 119.8° | 119.8° |
| C2 | C7 | N20 | 133.0° | 133.5° |
| C2 | C7 | N6 | 118.7° | 119.6° |
| C4 | C5 | N6 | 119.5° | 120.5° |
| C5 | C4 | H31 | 119.8° | 119.8° |
| C4 | C5 | H32 | 120.2° | 119.8° |
| CL1 | C12 | C11 | 119.2° | 120.0° |
| CL1 | C12 | C13 | 119.6° | 120.0° |
| N20 | C7 | N6 | 108.3° | 106.8° |
| C7 | N20 | N19 | 107.8° | 109.5° |
| C7 | N6 | C5 | 122.0° | 120.5° |
| C7 | N6 | C18 | 106.3° | 105.9° |
| C5 | N6 | C18 | 131.7° | 133.7° |
| N6 | C5 | H32 | 120.2° | 119.7° |
| C12 | C11 | C10 | 119.2° | 120.0° |
| C11 | C12 | C13 | 121.2° | 120.0° |
| C12 | C11 | H34 | 120.4° | 120.0° |
| C11 | C10 | C9 | 121.5° | 120.0° |
| C10 | C11 | H34 | 120.4° | 120.1° |
| C11 | C10 | H33 | 119.3° | 119.9° |
| C12 | C13 | C14 | 119.0° | 120.0° |
| C12 | C13 | H35 | 120.5° | 120.0° |
| N20 | N19 | C18 | 108.4° | 110.3° |
| N6 | C18 | N19 | 109.2° | 107.5° |
| N6 | C18 | C8 | 124.7° | 126.3° |
| C10 | C9 | C14 | 117.8° | 120.1° |
| C10 | C9 | C8 | 120.0° | 120.0° |
| C9 | C10 | H33 | 119.2° | 120.0° |
| C13 | C14 | C9 | 121.3° | 120.0° |
| C14 | C13 | H35 | 120.5° | 120.0° |
| C13 | C14 | H36 | 119.4° | 120.0° |
| N19 | C18 | C8 | 126.0° | 126.2° |
| C18 | C8 | C9 | 112.6° | 115.5° |
| C18 | C8 | C16 | 118.5° | 117.5° |
| C18 | C8 | C17 | 118.5° | 117.5° |
| C14 | C9 | C8 | 122.2° | 120.0° |
| C9 | C14 | H36 | 119.4° | 120.0° |
| C9 | C8 | C16 | 119.9° | 117.5° |
| C9 | C8 | C17 | 119.1° | 117.5° |
| C16 | C8 | C17 | 58.1° | 60.0° |
| C8 | C16 | C17 | 60.9° | 60.0° |
| C8 | C16 | H37 | 119.9° | 117.5° |
| C8 | C16 | H38 | 119.8° | 117.5° |
| C8 | C17 | C16 | 61.0° | 60.0° |
| C8 | C17 | H40 | 119.9° | 117.5° |
| C8 | C17 | H39 | 119.8° | 117.5° |
| C16 | C17 | H40 | 119.9° | 117.5° |
| C16 | C17 | H39 | 119.9° | 117.5° |
| C17 | C16 | H37 | 119.9° | 117.5° |
| C17 | C16 | H38 | 119.9° | 117.5° |
| H40 | C17 | H39 | 109.4° | 115.6° |
| H37 | C16 | H38 | 109.4° | 115.6° |
| H24 | C22 | H25 | 109.5° | 109.5° |
| H24 | C22 | H26 | 109.4° | 109.4° |
| H25 | C22 | H26 | 109.5° | 109.5° |
| H29 | C23 | H27 | 109.5° | 109.5° |
| H29 | C23 | H28 | 109.4° | 109.5° |
| H27 | C23 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C15 | C22 | C2 | 118.3° | 120.1° |
| O21 | C15 | C22 | C23 | 117.1° | 119.9° |
| O21 | C15 | C2 | C23 | 117.2° | 119.9° |
| O21 | C15 | C2 | C3 | 9.8° | 0.0° |
| O21 | C15 | C2 | C7 | 171.5° | 180.0° |
| O21 | C15 | C22 | H24 | 180.0° | 180.0° |
| O21 | C15 | C22 | H25 | 60.0° | 60.0° |
| O21 | C15 | C22 | H26 | 60.0° | 60.1° |
| O21 | C15 | C23 | H29 | 180.0° | 60.0° |
| O21 | C15 | C23 | H27 | 60.0° | 60.0° |
| O21 | C15 | C23 | H28 | 60.0° | 180.0° |
| C22 | C15 | C2 | C23 | 124.7° | 120.0° |
| C22 | C15 | C2 | C3 | 108.4° | 120.1° |
| C22 | C15 | C2 | C7 | 70.3° | 60.0° |
| C15 | C22 | H24 | H25 | 120.0° | 120.1° |
| C15 | C22 | H24 | H26 | 120.0° | 119.9° |
| C15 | C22 | H25 | H26 | 120.0° | 120.0° |
| C22 | C15 | C23 | H29 | 62.3° | 180.0° |
| C22 | C15 | C23 | H27 | 57.8° | 60.0° |
| C22 | C15 | C23 | H28 | 177.8° | 60.0° |
| C22 | C15 | O21 | H41 | 180.0° | 180.0° |
| C15 | C2 | C3 | C7 | 178.7° | 180.0° |
| C15 | C2 | C3 | C4 | 179.3° | 180.0° |
| C15 | C2 | C7 | N20 | 0.2° | 0.1° |
| C15 | C2 | C7 | N6 | 178.7° | 180.0° |
| C2 | C15 | C22 | H24 | 61.7° | 59.9° |
| C2 | C15 | C22 | H25 | 58.3° | 180.0° |
| C2 | C15 | C22 | H26 | 178.3° | 60.0° |
| C2 | C15 | C23 | H29 | 62.0° | 60.0° |
| C2 | C15 | C23 | H27 | 178.0° | 180.0° |
| C2 | C15 | C23 | H28 | 58.0° | 60.0° |
| C15 | C2 | C3 | H30 | 0.8° | 0.1° |
| C2 | C15 | O21 | H41 | 60.0° | 59.9° |
| C23 | C15 | C2 | C3 | 127.0° | 119.9° |
| C23 | C15 | C2 | C7 | 54.3° | 60.0° |
| C23 | C15 | C22 | H24 | 62.8° | 60.1° |
| C23 | C15 | C22 | H25 | 177.2° | 60.0° |
| C23 | C15 | C22 | H26 | 57.1° | 180.0° |
| C15 | C23 | H29 | H27 | 120.0° | 120.0° |
| C15 | C23 | H29 | H28 | 120.0° | 120.0° |
| C15 | C23 | H27 | H28 | 120.0° | 119.9° |
| C23 | C15 | O21 | H41 | 59.9° | 60.0° |
| C2 | C3 | C4 | H30 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 2.5° | 0.1° |
| C3 | C2 | C7 | N20 | 179.0° | 179.9° |
| C3 | C2 | C7 | N6 | 0.0° | 0.0° |
| C2 | C3 | C4 | H31 | 177.5° | 180.0° |
| C4 | C3 | C2 | C7 | 2.0° | 0.1° |
| C3 | C4 | C5 | H31 | 180.0° | 179.9° |
| C3 | C4 | C5 | N6 | 0.8° | 0.1° |
| C3 | C4 | C5 | H32 | 179.2° | 180.0° |
| C2 | C7 | N20 | N6 | 179.0° | 179.9° |
| C2 | C7 | N6 | C5 | 1.7° | 0.1° |
| C2 | C7 | N20 | N19 | 178.7° | 179.7° |
| C2 | C7 | N6 | C18 | 178.0° | 180.0° |
| C7 | C2 | C3 | H30 | 178.0° | 179.9° |
| C4 | C5 | N6 | C7 | 1.3° | 0.0° |
| C4 | C5 | N6 | H32 | 180.0° | 179.9° |
| C4 | C5 | N6 | C18 | 178.4° | 180.0° |
| C5 | C4 | C3 | H30 | 177.5° | 180.0° |
| CL1 | C12 | C11 | C13 | 179.6° | 180.0° |
| CL1 | C12 | C11 | C10 | 179.7° | 180.0° |
| CL1 | C12 | C13 | C14 | 179.5° | 180.0° |
| CL1 | C12 | C13 | H35 | 0.5° | 0.3° |
| CL1 | C12 | C11 | H34 | 0.3° | 0.0° |
| N20 | C7 | N6 | C5 | 179.1° | 180.0° |
| N20 | C7 | N6 | C18 | 1.1° | 0.1° |
| C7 | N20 | N19 | C18 | 0.6° | 0.4° |
| C7 | N6 | C5 | C18 | 179.6° | 179.9° |
| N6 | C7 | N20 | N19 | 0.4° | 0.2° |
| C7 | N6 | C18 | N19 | 1.6° | 0.3° |
| C7 | N6 | C18 | C8 | 174.4° | 180.0° |
| C7 | N6 | C5 | H32 | 178.7° | 179.9° |
| C5 | N6 | C18 | N19 | 178.8° | 179.8° |
| C5 | N6 | C18 | C8 | 5.2° | 0.1° |
| N6 | C5 | C4 | H31 | 179.2° | 180.0° |
| C12 | C11 | C10 | H34 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.9° | 0.2° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H35 | 179.9° | 179.7° |
| C12 | C11 | C10 | H33 | 179.1° | 179.9° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C11 | C10 | C9 | H33 | 180.0° | 179.7° |
| C11 | C10 | C9 | C14 | 0.4° | 0.5° |
| C11 | C10 | C9 | C8 | 178.1° | 180.0° |
| C12 | C13 | C14 | H35 | 180.0° | 179.7° |
| C12 | C13 | C14 | C9 | 0.7° | 0.3° |
| C13 | C12 | C11 | H34 | 179.3° | 180.0° |
| C12 | C13 | C14 | H36 | 179.2° | 179.8° |
| N20 | N19 | C18 | N6 | 1.4° | 0.4° |
| N20 | N19 | C18 | C8 | 174.5° | 179.9° |
| N6 | C18 | N19 | C8 | 175.9° | 179.7° |
| N6 | C18 | C8 | C9 | 61.2° | 80.6° |
| N6 | C18 | C8 | C16 | 86.1° | 65.1° |
| N6 | C18 | C8 | C17 | 153.2° | 133.7° |
| C18 | N6 | C5 | H32 | 1.7° | 0.0° |
| C10 | C9 | C14 | C13 | 0.5° | 0.5° |
| C10 | C9 | C8 | C18 | 51.3° | 114.6° |
| C10 | C9 | C14 | C8 | 178.4° | 179.5° |
| C10 | C9 | C8 | C16 | 162.0° | 31.0° |
| C10 | C9 | C8 | C17 | 94.1° | 99.7° |
| C9 | C10 | C11 | H34 | 179.1° | 179.7° |
| C10 | C9 | C14 | H36 | 179.5° | 179.5° |
| C13 | C14 | C9 | H36 | 180.0° | 179.9° |
| C13 | C14 | C9 | C8 | 178.9° | 180.0° |
| N19 | C18 | C8 | C9 | 114.1° | 99.0° |
| N19 | C18 | C8 | C16 | 98.6° | 115.3° |
| N19 | C18 | C8 | C17 | 31.5° | 46.7° |
| C18 | C8 | C9 | C14 | 127.1° | 65.9° |
| C18 | C8 | C9 | C16 | 146.7° | 145.6° |
| C18 | C8 | C9 | C17 | 145.4° | 145.7° |
| C18 | C8 | C16 | C17 | 107.6° | 107.5° |
| C18 | C8 | C17 | H40 | 142.7° | 0.0° |
| C18 | C8 | C17 | H39 | 2.2° | 145.0° |
| C18 | C8 | C16 | H37 | 2.2° | 145.0° |
| C18 | C8 | C16 | H38 | 142.7° | 0.1° |
| C14 | C9 | C8 | C16 | 19.6° | 148.5° |
| C14 | C9 | C8 | C17 | 87.5° | 79.8° |
| C9 | C14 | C13 | H35 | 179.3° | 180.0° |
| C14 | C9 | C10 | H33 | 179.7° | 179.8° |
| C9 | C8 | C16 | C17 | 107.6° | 107.5° |
| C9 | C8 | C17 | H40 | 0.7° | 145.0° |
| C9 | C8 | C17 | H39 | 141.2° | 0.0° |
| C9 | C8 | C16 | H37 | 142.6° | 0.0° |
| C9 | C8 | C16 | H38 | 2.1° | 145.1° |
| C8 | C9 | C10 | H33 | 1.9° | 0.3° |
| C8 | C9 | C14 | H36 | 1.1° | 0.0° |
| C8 | C16 | C17 | H37 | 109.7° | 107.5° |
| C8 | C16 | C17 | H38 | 109.7° | 107.5° |
| C16 | C8 | C17 | H40 | 109.8° | 107.5° |
| C16 | C8 | C17 | H39 | 109.8° | 107.5° |
| C8 | C16 | H37 | H38 | 144.2° | 145.8° |
| C8 | C17 | H40 | H39 | 144.2° | 145.7° |
| C16 | C17 | H40 | H39 | 144.2° | 145.7° |
| C17 | C16 | H37 | H38 | 144.3° | 145.6° |
| H35 | C13 | C14 | H36 | 0.7° | 0.1° |
| H40 | C17 | C16 | H37 | 140.5° | 145.0° |
| H40 | C17 | C16 | H38 | 0.1° | 0.1° |
| H39 | C17 | C16 | H37 | 0.0° | 0.0° |
| H39 | C17 | C16 | H38 | 140.6° | 145.0° |
| H24 | C22 | H25 | H26 | 120.0° | 120.0° |
| H29 | C23 | H27 | H28 | 120.0° | 120.1° |
| H34 | C11 | C10 | H33 | 0.9° | 0.0° |
| H30 | C3 | C4 | H31 | 2.5° | 0.1° |
| H31 | C4 | C5 | H32 | 0.8° | 0.1° |
