A1IYK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| N3 | C18 | sing | 1.35Å | 1.33Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.50Å | |
| C18 | O2 | doub | 1.22Å | 1.24Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | N2 | sing | 1.34Å | 1.36Å | |
| C9 | C6 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.39Å | |
| C10 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N2 | sing | 1.40Å | 1.44Å | |
| C15 | CL1 | sing | 1.74Å | 1.73Å | |
| N1 | C6 | sing | 1.46Å | 1.46Å | |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.55Å | 1.52Å | |
| C8 | C7 | sing | 1.54Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C9 | N2 | 126.0° | 124.9° |
| O1 | C9 | C6 | 126.7° | 124.9° |
| C1 | C2 | C3 | 119.0° | 120.0° |
| C1 | C2 | C17 | 122.6° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| N3 | C18 | C17 | 117.7° | 120.0° |
| N3 | C18 | O2 | 121.5° | 120.0° |
| C18 | N3 | H17 | 120.0° | 120.0° |
| C18 | N3 | H18 | 120.0° | 120.0° |
| C3 | C2 | C17 | 118.4° | 120.0° |
| C2 | C3 | C4 | 121.4° | 120.2° |
| C2 | C3 | H9 | 119.3° | 119.9° |
| C2 | C17 | C18 | 120.6° | 120.1° |
| C2 | C17 | C16 | 120.5° | 119.8° |
| C3 | C4 | C5 | 120.1° | 120.3° |
| C4 | C3 | H9 | 119.3° | 119.9° |
| C3 | C4 | H10 | 119.9° | 119.9° |
| C13 | C12 | C11 | 120.4° | 120.1° |
| C12 | C13 | C14 | 120.2° | 120.1° |
| C13 | C12 | H5 | 119.8° | 119.9° |
| C12 | C13 | H6 | 119.9° | 119.9° |
| C12 | C11 | C10 | 120.3° | 120.0° |
| C12 | C11 | H4 | 119.9° | 120.0° |
| C11 | C12 | H5 | 119.8° | 120.0° |
| C13 | C14 | C15 | 119.7° | 120.1° |
| C14 | C13 | H6 | 119.9° | 120.0° |
| C13 | C14 | H7 | 120.1° | 120.0° |
| C17 | C18 | O2 | 120.7° | 120.0° |
| C18 | C17 | C16 | 118.9° | 120.1° |
| C17 | C16 | C5 | 120.3° | 119.8° |
| C17 | C16 | H8 | 119.8° | 120.1° |
| C4 | C5 | C16 | 119.2° | 120.0° |
| C4 | C5 | N1 | 120.0° | 120.0° |
| C5 | C4 | H10 | 120.0° | 119.9° |
| C11 | C10 | C15 | 118.7° | 119.8° |
| C11 | C10 | N2 | 118.1° | 120.1° |
| C10 | C11 | H4 | 119.8° | 120.0° |
| N2 | C9 | C6 | 107.2° | 110.2° |
| C9 | N2 | C10 | 123.8° | 124.4° |
| C9 | N2 | C8 | 109.8° | 111.3° |
| C9 | C6 | N1 | 112.8° | 110.6° |
| C9 | C6 | C7 | 104.1° | 104.2° |
| C9 | C6 | H11 | 108.6° | 110.5° |
| C14 | C15 | C10 | 120.7° | 119.9° |
| C14 | C15 | CL1 | 117.5° | 120.0° |
| C15 | C14 | H7 | 120.1° | 120.0° |
| C16 | C5 | N1 | 120.8° | 120.0° |
| C5 | C16 | H8 | 119.8° | 120.1° |
| C5 | N1 | C6 | 121.3° | 120.0° |
| C5 | N1 | H16 | 106.5° | 120.0° |
| C15 | C10 | N2 | 123.2° | 120.1° |
| C10 | C15 | CL1 | 121.8° | 120.0° |
| C10 | N2 | C8 | 126.3° | 124.4° |
| N1 | C6 | C7 | 112.9° | 110.5° |
| N1 | C6 | H11 | 109.5° | 110.4° |
| C6 | N1 | H16 | 106.4° | 120.0° |
| N2 | C8 | C7 | 101.4° | 105.5° |
| N2 | C8 | H14 | 111.4° | 110.2° |
| N2 | C8 | H15 | 111.5° | 110.3° |
| C6 | C7 | C8 | 103.6° | 101.8° |
| C7 | C6 | H11 | 108.6° | 110.5° |
| C6 | C7 | H12 | 110.9° | 110.9° |
| C6 | C7 | H13 | 110.9° | 111.0° |
| C8 | C7 | H12 | 110.9° | 111.0° |
| C8 | C7 | H13 | 110.9° | 111.0° |
| C7 | C8 | H14 | 111.5° | 110.3° |
| C7 | C8 | H15 | 111.5° | 110.3° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 110.8° |
| H14 | C8 | H15 | 109.5° | 110.3° |
| H17 | N3 | H18 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | N2 | C6 | 177.4° | 180.0° |
| O1 | C9 | N2 | C10 | 24.5° | 0.4° |
| O1 | C9 | C6 | N1 | 58.7° | 77.5° |
| O1 | C9 | N2 | C8 | 158.2° | 179.5° |
| O1 | C9 | C6 | C7 | 178.5° | 163.8° |
| O1 | C9 | C6 | H11 | 62.9° | 45.1° |
| C1 | C2 | C3 | C17 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | C17 | C18 | 0.9° | 0.1° |
| C1 | C2 | C17 | C16 | 179.1° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | C3 | H9 | 0.1° | 0.0° |
| N3 | C18 | C17 | C2 | 127.1° | 173.7° |
| N3 | C18 | C17 | O2 | 177.5° | 179.9° |
| N3 | C18 | C17 | C16 | 51.1° | 6.3° |
| C18 | N3 | H17 | H18 | 180.0° | 180.0° |
| C2 | C3 | C4 | H9 | 180.0° | 180.0° |
| C3 | C2 | C17 | C18 | 179.4° | 179.9° |
| C3 | C2 | C17 | C16 | 1.3° | 0.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C3 | C2 | C1 | H1 | 90.2° | 96.6° |
| C3 | C2 | C1 | H2 | 149.8° | 143.4° |
| C3 | C2 | C1 | H3 | 29.8° | 23.3° |
| C2 | C3 | C4 | H10 | 179.5° | 179.9° |
| C17 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C17 | C18 | C16 | 178.2° | 180.0° |
| C2 | C17 | C18 | O2 | 55.4° | 6.3° |
| C2 | C17 | C16 | C5 | 1.3° | 0.1° |
| C17 | C2 | C1 | H1 | 90.2° | 83.4° |
| C17 | C2 | C1 | H2 | 29.8° | 36.6° |
| C17 | C2 | C1 | H3 | 149.8° | 156.7° |
| C2 | C17 | C16 | H8 | 178.7° | 179.7° |
| C17 | C2 | C3 | H9 | 179.6° | 180.0° |
| C3 | C4 | C5 | H10 | 180.0° | 180.0° |
| C3 | C4 | C5 | C16 | 0.5° | 0.1° |
| C3 | C4 | C5 | N1 | 179.7° | 179.7° |
| C13 | C12 | C11 | H5 | 180.0° | 179.9° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 1.3° | 0.1° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C13 | C12 | C11 | H4 | 178.7° | 180.0° |
| C12 | C13 | C14 | H7 | 179.5° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C10 | H4 | 180.0° | 179.9° |
| C12 | C11 | C10 | C15 | 1.6° | 0.1° |
| C12 | C11 | C10 | N2 | 179.3° | 179.8° |
| C11 | C12 | C13 | H6 | 179.8° | 179.9° |
| C13 | C14 | C15 | H7 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.2° | 0.0° |
| C13 | C14 | C15 | CL1 | 179.8° | 179.7° |
| C14 | C13 | C12 | H5 | 179.8° | 179.9° |
| C18 | C17 | C16 | C5 | 179.4° | 179.9° |
| C18 | C17 | C16 | H8 | 0.5° | 0.3° |
| C17 | C18 | N3 | H17 | 177.5° | 0.0° |
| C17 | C18 | N3 | H18 | 2.5° | 180.0° |
| O2 | C18 | C17 | C16 | 126.5° | 173.7° |
| O2 | C18 | N3 | H17 | 0.0° | 179.9° |
| O2 | C18 | N3 | H18 | 180.0° | 0.0° |
| C17 | C16 | C5 | C4 | 0.3° | 0.1° |
| C17 | C16 | C5 | H8 | 180.0° | 179.7° |
| C17 | C16 | C5 | N1 | 178.8° | 179.7° |
| C4 | C5 | C16 | N1 | 179.1° | 179.8° |
| C4 | C5 | N1 | C6 | 19.1° | 0.2° |
| C4 | C5 | C16 | H8 | 179.6° | 179.7° |
| C5 | C4 | C3 | H9 | 179.5° | 180.0° |
| C4 | C5 | N1 | H16 | 140.8° | 179.7° |
| C11 | C10 | N2 | C9 | 33.2° | 90.3° |
| C11 | C10 | C15 | C14 | 0.9° | 0.0° |
| C11 | C10 | C15 | N2 | 177.6° | 179.7° |
| C11 | C10 | C15 | CL1 | 179.1° | 179.7° |
| C11 | C10 | N2 | C8 | 143.7° | 89.7° |
| C10 | C11 | C12 | H5 | 178.7° | 180.0° |
| C9 | N2 | C10 | C15 | 144.4° | 90.0° |
| C9 | N2 | C10 | C8 | 176.9° | 180.0° |
| N2 | C9 | C6 | N1 | 123.9° | 102.5° |
| N2 | C9 | C6 | C7 | 1.1° | 16.2° |
| C9 | N2 | C8 | C7 | 37.4° | 17.0° |
| N2 | C9 | C6 | H11 | 114.5° | 134.9° |
| C9 | N2 | C8 | H14 | 81.3° | 136.0° |
| C9 | N2 | C8 | H15 | 156.1° | 102.0° |
| C9 | C6 | N1 | C5 | 109.0° | 90.2° |
| C6 | C9 | N2 | C10 | 153.0° | 179.6° |
| C9 | C6 | N1 | C7 | 117.7° | 114.8° |
| C9 | C6 | N1 | H11 | 121.1° | 122.6° |
| C6 | C9 | N2 | C8 | 24.3° | 0.5° |
| C9 | C6 | C7 | H11 | 115.6° | 118.7° |
| C9 | C6 | C7 | C8 | 21.0° | 24.8° |
| C9 | C6 | C7 | H12 | 98.1° | 93.3° |
| C9 | C6 | C7 | H13 | 140.0° | 143.0° |
| C9 | C6 | N1 | H16 | 129.4° | 89.8° |
| C14 | C15 | C10 | CL1 | 180.0° | 179.7° |
| C14 | C15 | C10 | N2 | 178.4° | 179.7° |
| C15 | C14 | C13 | H6 | 179.5° | 180.0° |
| C16 | C5 | N1 | C6 | 160.0° | 180.0° |
| C16 | C5 | C4 | H10 | 179.5° | 179.9° |
| C16 | C5 | N1 | H16 | 38.4° | 0.1° |
| C5 | N1 | C6 | H16 | 121.7° | 179.9° |
| C5 | N1 | C6 | C7 | 133.3° | 155.0° |
| N1 | C5 | C16 | H8 | 1.2° | 0.1° |
| N1 | C5 | C4 | H10 | 0.3° | 0.2° |
| C5 | N1 | C6 | H11 | 12.1° | 32.4° |
| C15 | C10 | N2 | C8 | 38.7° | 89.9° |
| C15 | C10 | C11 | H4 | 178.4° | 180.0° |
| C10 | C15 | C14 | H7 | 179.8° | 180.0° |
| N2 | C10 | C15 | CL1 | 1.5° | 0.0° |
| C10 | N2 | C8 | C7 | 139.9° | 163.0° |
| N2 | C10 | C11 | H4 | 0.7° | 0.3° |
| C10 | N2 | C8 | H14 | 101.5° | 44.0° |
| C10 | N2 | C8 | H15 | 21.2° | 77.9° |
| CL1 | C15 | C14 | H7 | 0.1° | 0.3° |
| N1 | C6 | C7 | H11 | 121.7° | 122.5° |
| N1 | C6 | C7 | C8 | 101.8° | 94.0° |
| N1 | C6 | C7 | H12 | 139.2° | 147.9° |
| N1 | C6 | C7 | H13 | 17.3° | 24.2° |
| N2 | C8 | C7 | C6 | 34.1° | 25.4° |
| N2 | C8 | C7 | H14 | 118.7° | 118.9° |
| N2 | C8 | C7 | H15 | 118.7° | 119.1° |
| N2 | C8 | C7 | H12 | 85.0° | 92.7° |
| N2 | C8 | C7 | H13 | 153.2° | 143.6° |
| N2 | C8 | H14 | H15 | 123.8° | 122.0° |
| C6 | C7 | C8 | H12 | 119.1° | 118.1° |
| C6 | C7 | C8 | H13 | 119.0° | 118.2° |
| C6 | C7 | H12 | H13 | 122.7° | 123.8° |
| C6 | C7 | C8 | H14 | 84.5° | 144.3° |
| C6 | C7 | C8 | H15 | 152.8° | 93.6° |
| C7 | C6 | N1 | H16 | 11.6° | 25.0° |
| C8 | C7 | C6 | H11 | 136.5° | 143.5° |
| C8 | C7 | H12 | H13 | 122.7° | 123.8° |
| C7 | C8 | H14 | H15 | 123.8° | 122.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H4 | C11 | C12 | H5 | 1.3° | 0.1° |
| H5 | C12 | C13 | H6 | 0.2° | 0.0° |
| H6 | C13 | C14 | H7 | 0.5° | 0.1° |
| H9 | C3 | C4 | H10 | 0.5° | 0.0° |
| H11 | C6 | C7 | H12 | 17.5° | 25.3° |
| H11 | C6 | C7 | H13 | 104.4° | 98.3° |
| H11 | C6 | N1 | H16 | 109.6° | 147.6° |
| H12 | C7 | C8 | H14 | 156.4° | 26.2° |
| H12 | C7 | C8 | H15 | 33.7° | 148.3° |
| H13 | C7 | C8 | H14 | 34.5° | 97.5° |
| H13 | C7 | C8 | H15 | 88.2° | 24.6° |
