A1H1J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | N1 | sing | 1.46Å | 1.48Å | |
| C17 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | N4 | doub | 1.29Å | 1.27Å | |
| C18 | N2 | sing | 1.37Å | 1.37Å | |
| N2 | N1 | sing | 1.40Å | 1.40Å | |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C9 | sing | 1.35Å | 1.36Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| O | C | doub | 1.22Å | 1.21Å | |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | CL | sing | 1.74Å | 1.74Å | |
| C9 | C1 | sing | 1.51Å | 1.53Å | |
| C9 | O3 | doub | 1.21Å | 1.22Å | |
| C13 | F | sing | 1.35Å | 1.34Å | |
| C1 | N | sing | 1.46Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| C | O4 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | O4 | sing | 1.45Å | 1.46Å | |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.08Å | 1.08Å | |
| C26 | H28 | sing | 1.08Å | 1.08Å | |
| C28 | H30 | sing | 1.08Å | 1.08Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C25 | H27 | sing | 1.08Å | 1.08Å | |
| C27 | H29 | sing | 1.08Å | 1.08Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 120.4° | 120.0° |
| C16 | C17 | C12 | 121.6° | 120.1° |
| C16 | C17 | H16 | 119.2° | 120.0° |
| C17 | C16 | H15 | 119.8° | 119.9° |
| C16 | C15 | C14 | 118.9° | 120.0° |
| C16 | C15 | H14 | 120.5° | 120.0° |
| C15 | C16 | H15 | 119.8° | 120.0° |
| C10 | N1 | N2 | 114.0° | 120.0° |
| C10 | N1 | C9 | 126.6° | 120.0° |
| N1 | C10 | H11 | 109.5° | 109.5° |
| N1 | C10 | H10 | 109.5° | 109.5° |
| N1 | C10 | H9 | 109.5° | 109.5° |
| C17 | C12 | C11 | 120.8° | 120.0° |
| C17 | C12 | C13 | 116.5° | 120.0° |
| C12 | C17 | H16 | 119.2° | 120.0° |
| N4 | C18 | N2 | 128.0° | 120.0° |
| N4 | C18 | H17 | 116.0° | 120.0° |
| C18 | N4 | H23 | 112.0° | 120.0° |
| C18 | N2 | N1 | 117.2° | 120.0° |
| C18 | N2 | C11 | 122.1° | 120.0° |
| N2 | C18 | H17 | 116.0° | 120.0° |
| N1 | N2 | C11 | 113.7° | 120.0° |
| N2 | N1 | C9 | 119.1° | 120.0° |
| N2 | C11 | C12 | 112.4° | 109.4° |
| N2 | C11 | H12 | 108.7° | 109.5° |
| N2 | C11 | H13 | 108.7° | 109.4° |
| C15 | C14 | C13 | 120.2° | 119.9° |
| C15 | C14 | CL | 120.3° | 120.0° |
| C14 | C15 | H14 | 120.6° | 120.0° |
| N1 | C9 | C1 | 116.8° | 120.0° |
| N1 | C9 | O3 | 122.6° | 120.0° |
| C11 | C12 | C13 | 122.6° | 120.0° |
| C12 | C11 | H12 | 108.8° | 109.5° |
| C12 | C11 | H13 | 108.8° | 109.5° |
| C12 | C13 | C14 | 122.4° | 119.9° |
| C12 | C13 | F | 117.9° | 120.0° |
| O | C | N | 125.0° | 120.0° |
| O | C | O4 | 124.6° | 120.0° |
| C13 | C14 | CL | 119.5° | 120.0° |
| C14 | C13 | F | 119.7° | 120.0° |
| C1 | C9 | O3 | 120.6° | 120.0° |
| C9 | C1 | N | 109.9° | 109.5° |
| C9 | C1 | C2 | 110.3° | 109.5° |
| C9 | C1 | H | 108.5° | 109.5° |
| N | C1 | C2 | 110.2° | 109.5° |
| C1 | N | C | 120.9° | 120.0° |
| C1 | N | H1 | 119.5° | 120.0° |
| N | C1 | H | 109.4° | 109.5° |
| C1 | C2 | C3 | 111.3° | 109.5° |
| C2 | C1 | H | 108.4° | 109.5° |
| C1 | C2 | H2 | 109.0° | 109.5° |
| C1 | C2 | H3 | 109.0° | 109.5° |
| N | C | O4 | 110.4° | 120.0° |
| C | N | H1 | 119.5° | 120.0° |
| C | O4 | C22 | 116.3° | 117.0° |
| C5 | C4 | C3 | 120.6° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C4 | C3 | C8 | 118.6° | 120.0° |
| C3 | C4 | H4 | 119.7° | 120.0° |
| C5 | C6 | C7 | 119.6° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C27 | C28 | C23 | 120.6° | 120.0° |
| C28 | C27 | C26 | 120.4° | 120.0° |
| C27 | C28 | H30 | 119.7° | 120.0° |
| C28 | C27 | H29 | 119.8° | 120.0° |
| C28 | C23 | C22 | 120.9° | 120.0° |
| C28 | C23 | C24 | 118.5° | 120.0° |
| C23 | C28 | H30 | 119.7° | 120.0° |
| O4 | C22 | C23 | 111.1° | 109.4° |
| O4 | C22 | H25 | 109.0° | 109.5° |
| O4 | C22 | H24 | 109.1° | 109.5° |
| C22 | C23 | C24 | 120.5° | 120.0° |
| C23 | C22 | H25 | 109.1° | 109.4° |
| C23 | C22 | H24 | 109.0° | 109.5° |
| C2 | C3 | C8 | 120.6° | 120.0° |
| C3 | C2 | H2 | 109.0° | 109.5° |
| C3 | C2 | H3 | 109.0° | 109.5° |
| C3 | C8 | C7 | 120.6° | 120.0° |
| C3 | C8 | H8 | 119.7° | 120.0° |
| C27 | C26 | C25 | 119.6° | 120.0° |
| C27 | C26 | H28 | 120.2° | 120.0° |
| C26 | C27 | H29 | 119.8° | 120.0° |
| C23 | C24 | C25 | 120.6° | 120.0° |
| C23 | C24 | H26 | 119.7° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C7 | C6 | H6 | 120.2° | 120.0° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| C8 | C7 | H7 | 119.9° | 120.0° |
| C7 | C8 | H8 | 119.7° | 120.0° |
| C26 | C25 | C24 | 120.3° | 120.0° |
| C25 | C26 | H28 | 120.2° | 119.9° |
| C26 | C25 | H27 | 119.8° | 120.0° |
| C25 | C24 | H26 | 119.7° | 120.0° |
| C24 | C25 | H27 | 119.8° | 120.0° |
| H11 | C10 | H10 | 109.5° | 109.4° |
| H11 | C10 | H9 | 109.5° | 109.5° |
| H10 | C10 | H9 | 109.5° | 109.4° |
| H25 | C22 | H24 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.4° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H15 | 180.0° | 179.7° |
| C16 | C17 | C12 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.6° | 0.3° |
| C16 | C17 | C12 | C11 | 175.7° | 180.0° |
| C16 | C17 | C12 | C13 | 1.2° | 0.0° |
| C17 | C16 | C15 | H14 | 179.4° | 179.8° |
| C15 | C16 | C17 | C12 | 0.1° | 0.3° |
| C16 | C15 | C14 | H14 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.2° | 0.1° |
| C16 | C15 | C14 | CL | 180.0° | 180.0° |
| C15 | C16 | C17 | H16 | 179.9° | 179.7° |
| C10 | N1 | N2 | C18 | 111.3° | 91.7° |
| C10 | N1 | N2 | C9 | 174.4° | 179.7° |
| C10 | N1 | N2 | C11 | 97.2° | 88.3° |
| C10 | N1 | C9 | C1 | 0.8° | 176.0° |
| C10 | N1 | C9 | O3 | 178.8° | 4.0° |
| N1 | C10 | H11 | H10 | 120.0° | 120.0° |
| N1 | C10 | H11 | H9 | 120.0° | 120.1° |
| N1 | C10 | H10 | H9 | 120.0° | 120.0° |
| C17 | C12 | C11 | N2 | 75.0° | 104.1° |
| C17 | C12 | C11 | C13 | 176.7° | 180.0° |
| C17 | C12 | C13 | C14 | 1.6° | 0.2° |
| C17 | C12 | C13 | F | 177.2° | 180.0° |
| C17 | C12 | C11 | H12 | 45.5° | 135.9° |
| C17 | C12 | C11 | H13 | 164.6° | 15.8° |
| C12 | C17 | C16 | H15 | 179.9° | 180.0° |
| N4 | C18 | N2 | H17 | 180.0° | 180.0° |
| N4 | C18 | N2 | N1 | 137.1° | 180.0° |
| N4 | C18 | N2 | C11 | 11.8° | 0.0° |
| C18 | N2 | N1 | C11 | 151.5° | 180.0° |
| C18 | N2 | N1 | C9 | 74.3° | 88.6° |
| C18 | N2 | C11 | C12 | 148.7° | 89.4° |
| C18 | N2 | C11 | H12 | 28.3° | 150.6° |
| C18 | N2 | C11 | H13 | 90.8° | 30.6° |
| N2 | C18 | N4 | H23 | 180.0° | 180.0° |
| N1 | N2 | C11 | C12 | 61.4° | 90.6° |
| N2 | N1 | C9 | C1 | 172.8° | 3.7° |
| N2 | N1 | C9 | O3 | 7.6° | 176.2° |
| N2 | N1 | C10 | H11 | 180.0° | 92.1° |
| N2 | N1 | C10 | H10 | 60.0° | 27.9° |
| N2 | N1 | C10 | H9 | 60.0° | 147.9° |
| N1 | N2 | C11 | H12 | 178.2° | 29.4° |
| N1 | N2 | C11 | H13 | 59.1° | 149.4° |
| N1 | N2 | C18 | H17 | 42.9° | 0.0° |
| C11 | N2 | N1 | C9 | 77.2° | 91.5° |
| N2 | C11 | C12 | H12 | 120.4° | 120.0° |
| N2 | C11 | C12 | H13 | 120.4° | 119.9° |
| N2 | C11 | C12 | C13 | 101.7° | 75.9° |
| N2 | C11 | H12 | H13 | 118.6° | 120.0° |
| C11 | N2 | C18 | H17 | 168.1° | 180.0° |
| C15 | C14 | C13 | C12 | 1.0° | 0.2° |
| C15 | C14 | C13 | CL | 179.8° | 179.9° |
| C15 | C14 | C13 | F | 177.8° | 179.9° |
| C14 | C15 | C16 | H15 | 179.4° | 180.0° |
| N1 | C9 | C1 | O3 | 179.6° | 180.0° |
| N1 | C9 | C1 | N | 82.0° | 153.0° |
| N1 | C9 | C1 | C2 | 156.2° | 87.0° |
| C9 | N1 | C10 | H11 | 6.1° | 88.2° |
| C9 | N1 | C10 | H10 | 126.1° | 151.8° |
| C9 | N1 | C10 | H9 | 113.9° | 31.9° |
| N1 | C9 | C1 | H | 37.6° | 33.0° |
| C11 | C12 | C13 | C14 | 175.2° | 179.7° |
| C11 | C12 | C13 | F | 6.0° | 0.0° |
| C11 | C12 | C17 | H16 | 4.3° | 0.0° |
| C12 | C11 | H12 | H13 | 118.7° | 120.1° |
| C12 | C13 | C14 | F | 178.8° | 179.7° |
| C12 | C13 | C14 | CL | 178.8° | 179.7° |
| C13 | C12 | C17 | H16 | 178.8° | 180.0° |
| C13 | C12 | C11 | H12 | 137.9° | 44.1° |
| C13 | C12 | C11 | H13 | 18.8° | 164.2° |
| O | C | N | C1 | 0.8° | 3.9° |
| O | C | N | O4 | 179.8° | 180.0° |
| O | C | O4 | C22 | 0.1° | 0.0° |
| O | C | N | H1 | 179.2° | 176.1° |
| C13 | C14 | C15 | H14 | 179.8° | 180.0° |
| CL | C14 | C13 | F | 2.4° | 0.1° |
| CL | C14 | C15 | H14 | 0.0° | 0.1° |
| C9 | C1 | N | C2 | 121.8° | 120.0° |
| C9 | C1 | N | H | 119.1° | 120.0° |
| C9 | C1 | C2 | H | 118.7° | 120.0° |
| C9 | C1 | N | C | 129.1° | 139.6° |
| C9 | C1 | C2 | C3 | 177.7° | 178.2° |
| C9 | C1 | N | H1 | 50.9° | 40.4° |
| C9 | C1 | C2 | H2 | 62.1° | 61.7° |
| C9 | C1 | C2 | H3 | 57.4° | 58.2° |
| O3 | C9 | C1 | N | 98.4° | 27.0° |
| O3 | C9 | C1 | C2 | 23.4° | 93.1° |
| O3 | C9 | C1 | H | 142.0° | 146.9° |
| N | C1 | C2 | H | 119.7° | 120.0° |
| C1 | N | C | H1 | 180.0° | 180.0° |
| C1 | N | C | O4 | 179.4° | 176.1° |
| N | C1 | C2 | C3 | 60.8° | 61.7° |
| N | C1 | C2 | H2 | 59.5° | 58.3° |
| N | C1 | C2 | H3 | 179.0° | 178.2° |
| C2 | C1 | N | C | 109.1° | 100.4° |
| C1 | C2 | C3 | C4 | 92.1° | 96.0° |
| C1 | C2 | C3 | H2 | 120.3° | 120.0° |
| C1 | C2 | C3 | H3 | 120.3° | 120.1° |
| C1 | C2 | C3 | C8 | 83.9° | 84.0° |
| C2 | C1 | N | H1 | 70.9° | 79.6° |
| C1 | C2 | H2 | H3 | 119.2° | 120.0° |
| N | C | O4 | C22 | 179.7° | 180.0° |
| C | N | C1 | H | 10.0° | 19.6° |
| C | O4 | C22 | C23 | 86.7° | 180.0° |
| C | O4 | C22 | H25 | 33.6° | 60.1° |
| C | O4 | C22 | H24 | 153.1° | 60.0° |
| O4 | C | N | H1 | 0.6° | 3.9° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 175.1° | 180.0° |
| C5 | C4 | C3 | C8 | 1.0° | 0.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.0° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C2 | C8 | 176.0° | 180.0° |
| C4 | C3 | C8 | C7 | 1.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| C4 | C3 | C8 | H8 | 178.8° | 179.9° |
| C4 | C3 | C2 | H2 | 147.6° | 24.0° |
| C4 | C3 | C2 | H3 | 28.2° | 143.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.1° |
| C6 | C5 | C4 | H4 | 179.8° | 179.7° |
| C5 | C6 | C7 | H7 | 179.6° | 180.0° |
| C27 | C28 | C23 | H30 | 180.0° | 179.1° |
| C27 | C28 | C23 | C22 | 177.8° | 179.4° |
| C28 | C27 | C26 | H29 | 180.0° | 179.1° |
| C27 | C28 | C23 | C24 | 0.3° | 0.6° |
| C28 | C27 | C26 | C25 | 0.2° | 0.7° |
| C28 | C27 | C26 | H28 | 179.9° | 179.4° |
| C28 | C23 | C22 | O4 | 91.9° | 90.0° |
| C28 | C23 | C22 | C24 | 178.1° | 180.0° |
| C23 | C28 | C27 | C26 | 0.1° | 0.9° |
| C28 | C23 | C24 | C25 | 0.3° | 0.0° |
| C28 | C23 | C22 | H25 | 28.3° | 150.0° |
| C28 | C23 | C22 | H24 | 147.8° | 30.0° |
| C28 | C23 | C24 | H26 | 179.7° | 179.7° |
| C23 | C28 | C27 | H29 | 179.9° | 180.0° |
| O4 | C22 | C23 | H25 | 120.2° | 120.0° |
| O4 | C22 | C23 | H24 | 120.2° | 120.0° |
| O4 | C22 | C23 | C24 | 90.0° | 90.0° |
| O4 | C22 | H25 | H24 | 119.3° | 120.1° |
| C22 | C23 | C24 | C25 | 177.8° | 180.0° |
| C23 | C22 | H25 | H24 | 119.2° | 120.0° |
| C22 | C23 | C24 | H26 | 2.2° | 0.3° |
| C22 | C23 | C28 | H30 | 2.2° | 0.3° |
| C2 | C3 | C8 | C7 | 175.0° | 180.0° |
| C2 | C3 | C4 | H4 | 4.9° | 0.3° |
| C2 | C3 | C8 | H8 | 5.0° | 0.1° |
| C3 | C2 | C1 | H | 59.0° | 58.2° |
| C3 | C2 | H2 | H3 | 119.1° | 120.0° |
| C3 | C8 | C7 | C6 | 0.4° | 0.1° |
| C3 | C8 | C7 | H8 | 180.0° | 179.9° |
| C8 | C3 | C4 | H4 | 179.0° | 179.7° |
| C3 | C8 | C7 | H7 | 179.6° | 180.0° |
| C8 | C3 | C2 | H2 | 36.4° | 156.0° |
| C8 | C3 | C2 | H3 | 155.8° | 36.1° |
| C27 | C26 | C25 | H28 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.2° | 0.1° |
| C26 | C27 | C28 | H30 | 179.9° | 180.0° |
| C27 | C26 | C25 | H27 | 179.8° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.2° |
| C23 | C24 | C25 | H26 | 180.0° | 179.8° |
| C24 | C23 | C22 | H25 | 149.8° | 30.0° |
| C24 | C23 | C22 | H24 | 30.2° | 150.0° |
| C24 | C23 | C28 | H30 | 179.7° | 179.7° |
| C23 | C24 | C25 | H27 | 179.9° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C7 | C6 | C5 | H5 | 179.4° | 180.0° |
| C6 | C7 | C8 | H8 | 179.6° | 180.0° |
| C8 | C7 | C6 | H6 | 179.5° | 179.9° |
| C26 | C25 | C24 | H27 | 180.0° | 179.9° |
| C26 | C25 | C24 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | H29 | 179.8° | 179.7° |
| C24 | C25 | C26 | H28 | 179.8° | 179.9° |
| H4 | C4 | C5 | H5 | 0.2° | 0.3° |
| H5 | C5 | C6 | H6 | 0.6° | 0.1° |
| H6 | C6 | C7 | H7 | 0.5° | 0.0° |
| H7 | C7 | C8 | H8 | 0.4° | 0.1° |
| H11 | C10 | H10 | H9 | 120.0° | 119.9° |
| H14 | C15 | C16 | H15 | 0.6° | 0.1° |
| H16 | C17 | C16 | H15 | 0.1° | 0.0° |
| H26 | C24 | C25 | H27 | 0.1° | 0.1° |
| H28 | C26 | C25 | H27 | 0.1° | 0.0° |
| H28 | C26 | C27 | H29 | 0.1° | 0.3° |
| H30 | C28 | C27 | H29 | 0.1° | 0.9° |
| H1 | N | C1 | H | 170.0° | 160.4° |
| H | C1 | C2 | H2 | 179.3° | 178.3° |
| H | C1 | C2 | H3 | 61.3° | 61.8° |
| H17 | C18 | N4 | H23 | 0.0° | 0.0° |
