A1IJ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| N25 | C24 | sing | 1.39Å | 1.38Å | |
| C3 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| N26 | C24 | doub | 1.33Å | 1.33Å | Aromatic |
| N26 | C27 | sing | 1.33Å | 1.33Å | Aromatic |
| C24 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C27 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.43Å | 1.39Å | Aromatic |
| C17 | O18 | sing | 1.37Å | 1.36Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| O18 | C19 | sing | 1.46Å | 1.44Å | |
| C22 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C19 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.48Å | |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C19 | C21 | sing | 1.53Å | 1.51Å | |
| C30 | C29 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | C11 | sing | 1.50Å | 1.52Å | |
| C14 | C13 | doub | 1.37Å | 1.39Å | Aromatic |
| C14 | N28 | sing | 1.35Å | 1.37Å | Aromatic |
| C13 | C32 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | N7 | doub | 1.36Å | 1.29Å | Aromatic |
| N28 | C29 | sing | 1.46Å | 1.47Å | |
| N28 | N31 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C32 | N31 | doub | 1.31Å | 1.31Å | Aromatic |
| C32 | CL33 | sing | 1.73Å | 1.74Å | |
| N7 | N8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | N8 | sing | 1.34Å | 1.35Å | Aromatic |
| N8 | C9 | sing | 1.47Å | 1.46Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.10Å | 1.10Å | |
| C12 | H4 | sing | 1.07Å | 1.10Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.08Å | 1.08Å | |
| C30 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.08Å | 1.08Å | |
| N25 | H19 | sing | 0.97Å | 1.00Å | |
| N25 | H20 | sing | 0.97Å | 1.00Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C3 | 119.0° | 120.5° |
| F1 | C2 | C23 | 121.1° | 120.7° |
| C3 | C2 | C23 | 119.8° | 118.9° |
| C2 | C3 | C4 | 119.7° | 119.6° |
| C2 | C3 | H1 | 120.2° | 120.2° |
| C2 | C23 | C22 | 121.9° | 122.1° |
| C2 | C23 | H10 | 119.0° | 118.7° |
| N25 | C24 | N26 | 119.3° | 120.3° |
| N25 | C24 | C17 | 119.4° | 120.2° |
| C24 | N25 | H19 | 109.5° | 120.0° |
| C24 | N25 | H20 | 109.5° | 120.1° |
| C3 | C4 | C5 | 121.2° | 122.4° |
| C4 | C3 | H1 | 120.1° | 120.1° |
| C3 | C4 | H2 | 119.4° | 118.5° |
| C23 | C22 | C5 | 117.0° | 119.9° |
| C23 | C22 | C19 | 113.7° | 112.9° |
| C22 | C23 | H10 | 119.0° | 119.2° |
| C24 | N26 | C27 | 121.6° | 122.6° |
| N26 | C24 | C17 | 121.3° | 119.6° |
| N26 | C27 | C15 | 122.0° | 120.3° |
| N26 | C27 | H11 | 119.0° | 119.9° |
| C24 | C17 | O18 | 121.5° | 125.8° |
| C24 | C17 | C16 | 116.7° | 119.8° |
| C27 | C15 | C16 | 116.5° | 118.9° |
| C27 | C15 | C14 | 123.7° | 125.3° |
| C15 | C27 | H11 | 119.0° | 119.9° |
| C4 | C5 | C22 | 120.4° | 117.1° |
| C4 | C5 | C6 | 114.3° | 109.5° |
| C5 | C4 | H2 | 119.4° | 119.1° |
| O18 | C17 | C16 | 121.8° | 114.4° |
| C17 | O18 | C19 | 128.5° | 111.7° |
| C17 | C16 | C15 | 121.9° | 118.6° |
| C17 | C16 | H5 | 119.1° | 120.4° |
| O18 | C19 | C22 | 114.5° | 106.2° |
| O18 | C19 | C21 | 112.9° | 109.4° |
| O18 | C19 | H6 | 104.6° | 111.9° |
| C5 | C22 | C19 | 129.3° | 127.2° |
| C22 | C5 | C6 | 125.3° | 133.4° |
| C22 | C19 | C21 | 115.4° | 109.4° |
| C22 | C19 | H6 | 103.9° | 110.9° |
| C16 | C15 | C14 | 119.8° | 115.8° |
| C15 | C16 | H5 | 119.0° | 121.0° |
| C15 | C14 | C13 | 127.0° | 123.8° |
| C15 | C14 | N28 | 126.2° | 128.9° |
| C5 | C6 | C11 | 127.7° | 143.2° |
| C5 | C6 | N7 | 123.1° | 110.7° |
| C21 | C19 | H6 | 103.9° | 109.0° |
| C19 | C21 | H7 | 109.5° | 109.5° |
| C19 | C21 | H8 | 109.5° | 109.5° |
| C19 | C21 | H9 | 109.5° | 109.5° |
| C30 | C29 | N28 | 109.9° | 109.5° |
| C29 | C30 | H12 | 109.5° | 109.5° |
| C29 | C30 | H13 | 109.5° | 109.5° |
| C29 | C30 | H14 | 109.5° | 109.5° |
| C30 | C29 | H21 | 109.3° | 109.5° |
| C30 | C29 | H22 | 109.4° | 109.4° |
| C13 | C12 | C11 | 112.5° | 111.6° |
| C12 | C13 | C14 | 129.9° | 125.9° |
| C12 | C13 | C32 | 122.4° | 126.7° |
| C13 | C12 | H3 | 108.7° | 107.3° |
| C13 | C12 | H4 | 108.7° | 110.9° |
| C12 | C11 | C6 | 127.8° | 135.2° |
| C12 | C11 | C10 | 126.5° | 117.1° |
| C11 | C12 | H3 | 108.7° | 107.2° |
| C11 | C12 | H4 | 108.7° | 112.0° |
| C13 | C14 | N28 | 106.8° | 107.4° |
| C14 | C13 | C32 | 107.7° | 107.2° |
| C14 | N28 | C29 | 130.6° | 126.5° |
| C14 | N28 | N31 | 107.6° | 107.4° |
| C13 | C32 | N31 | 108.2° | 108.4° |
| C13 | C32 | CL33 | 127.3° | 126.4° |
| C11 | C6 | N7 | 109.2° | 106.0° |
| C6 | C11 | C10 | 105.7° | 107.7° |
| C6 | N7 | N8 | 108.6° | 110.0° |
| C29 | N28 | N31 | 121.8° | 126.1° |
| N28 | C29 | H21 | 109.4° | 109.5° |
| N28 | C29 | H22 | 109.4° | 109.5° |
| N28 | N31 | C32 | 109.7° | 108.3° |
| C11 | C10 | N8 | 108.4° | 109.5° |
| C11 | C10 | H18 | 125.8° | 125.1° |
| N31 | C32 | CL33 | 124.5° | 125.2° |
| N7 | N8 | C10 | 108.1° | 106.7° |
| N7 | N8 | C9 | 122.5° | 126.9° |
| C10 | N8 | C9 | 129.4° | 126.3° |
| N8 | C10 | H18 | 125.8° | 125.3° |
| N8 | C9 | H15 | 109.5° | 109.5° |
| N8 | C9 | H16 | 109.5° | 109.5° |
| N8 | C9 | H17 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 107.5° |
| H7 | C21 | H8 | 109.5° | 109.5° |
| H7 | C21 | H9 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.4° | 109.5° |
| H12 | C30 | H13 | 109.5° | 109.4° |
| H12 | C30 | H14 | 109.5° | 109.5° |
| H13 | C30 | H14 | 109.4° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.4° |
| H15 | C9 | H17 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.4° | 109.4° |
| H19 | N25 | H20 | 109.4° | 119.9° |
| H21 | C29 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C3 | C23 | 179.7° | 179.7° |
| F1 | C2 | C3 | C4 | 179.6° | 179.5° |
| F1 | C2 | C23 | C22 | 179.8° | 179.3° |
| F1 | C2 | C3 | H1 | 0.4° | 0.5° |
| F1 | C2 | C23 | H10 | 0.1° | 1.6° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C3 | C2 | C23 | C22 | 0.1° | 0.4° |
| C2 | C3 | C4 | C5 | 1.3° | 0.1° |
| C2 | C3 | C4 | H2 | 178.7° | 179.5° |
| C3 | C2 | C23 | H10 | 179.8° | 178.8° |
| C23 | C2 | C3 | C4 | 0.7° | 0.2° |
| C2 | C23 | C22 | H10 | 180.0° | 179.1° |
| C2 | C23 | C22 | C5 | 0.1° | 0.2° |
| C2 | C23 | C22 | C19 | 179.6° | 179.9° |
| C23 | C2 | C3 | H1 | 179.3° | 179.8° |
| N25 | C24 | N26 | C17 | 179.4° | 179.7° |
| N25 | C24 | N26 | C27 | 179.9° | 179.0° |
| N25 | C24 | C17 | O18 | 0.0° | 0.4° |
| N25 | C24 | C17 | C16 | 179.5° | 178.3° |
| C24 | N25 | H19 | H20 | 120.0° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.5° |
| C3 | C4 | C5 | C22 | 1.2° | 0.2° |
| C3 | C4 | C5 | C6 | 179.4° | 179.1° |
| C23 | C22 | C5 | C4 | 0.6° | 0.1° |
| C23 | C22 | C19 | O18 | 68.4° | 54.9° |
| C23 | C22 | C5 | C19 | 179.4° | 179.6° |
| C23 | C22 | C5 | C6 | 178.6° | 179.0° |
| C23 | C22 | C19 | C21 | 65.1° | 63.1° |
| C23 | C22 | C19 | H6 | 178.2° | 176.6° |
| C24 | N26 | C27 | C15 | 0.2° | 0.3° |
| N26 | C24 | C17 | O18 | 179.5° | 180.0° |
| N26 | C24 | C17 | C16 | 0.0° | 1.3° |
| C24 | N26 | C27 | H11 | 179.9° | 178.3° |
| N26 | C24 | N25 | H19 | 0.0° | 179.7° |
| N26 | C24 | N25 | H20 | 120.0° | 0.3° |
| C27 | N26 | C24 | C17 | 0.5° | 1.3° |
| N26 | C27 | C15 | H11 | 180.0° | 178.0° |
| N26 | C27 | C15 | C16 | 1.2° | 4.6° |
| N26 | C27 | C15 | C14 | 179.5° | 174.0° |
| C24 | C17 | O18 | C16 | 179.4° | 178.8° |
| C24 | C17 | O18 | C19 | 164.0° | 144.6° |
| C24 | C17 | C16 | C15 | 1.1° | 5.5° |
| C24 | C17 | C16 | H5 | 178.9° | 175.5° |
| C17 | C24 | N25 | H19 | 179.4° | 0.0° |
| C17 | C24 | N25 | H20 | 59.5° | 179.9° |
| C27 | C15 | C16 | C17 | 1.7° | 7.0° |
| C27 | C15 | C16 | C14 | 178.4° | 178.7° |
| C27 | C15 | C14 | C13 | 139.7° | 142.8° |
| C27 | C15 | C14 | N28 | 41.1° | 38.8° |
| C27 | C15 | C16 | H5 | 178.3° | 173.9° |
| C4 | C5 | C22 | C6 | 178.0° | 179.1° |
| C4 | C5 | C22 | C19 | 180.0° | 179.6° |
| C4 | C5 | C6 | C11 | 73.3° | 167.6° |
| C4 | C5 | C6 | N7 | 108.5° | 13.3° |
| C5 | C4 | C3 | H1 | 178.7° | 179.9° |
| C17 | O18 | C19 | C22 | 60.9° | 117.8° |
| O18 | C17 | C16 | C15 | 179.4° | 175.7° |
| C17 | O18 | C19 | C21 | 164.4° | 124.2° |
| O18 | C17 | C16 | H5 | 0.6° | 3.4° |
| C17 | O18 | C19 | H6 | 52.1° | 3.3° |
| C16 | C17 | O18 | C19 | 16.6° | 36.6° |
| C17 | C16 | C15 | H5 | 180.0° | 179.1° |
| C17 | C16 | C15 | C14 | 179.9° | 171.7° |
| O18 | C19 | C22 | C5 | 111.0° | 124.8° |
| O18 | C19 | C22 | C21 | 133.6° | 117.9° |
| O18 | C19 | C22 | H6 | 113.4° | 121.8° |
| O18 | C19 | C21 | H6 | 112.8° | 122.7° |
| O18 | C19 | C21 | H7 | 180.0° | 62.7° |
| O18 | C19 | C21 | H8 | 60.0° | 177.3° |
| O18 | C19 | C21 | H9 | 60.0° | 57.3° |
| C5 | C22 | C19 | C21 | 115.5° | 117.3° |
| C22 | C5 | C6 | C11 | 108.6° | 13.2° |
| C22 | C5 | C6 | N7 | 69.6° | 165.9° |
| C22 | C5 | C4 | H2 | 178.8° | 179.3° |
| C5 | C22 | C19 | H6 | 2.5° | 3.0° |
| C5 | C22 | C23 | H10 | 179.9° | 178.9° |
| C19 | C22 | C5 | C6 | 2.0° | 1.3° |
| C22 | C19 | C21 | H6 | 113.0° | 121.4° |
| C22 | C19 | C21 | H7 | 45.7° | 178.6° |
| C22 | C19 | C21 | H8 | 74.3° | 61.4° |
| C22 | C19 | C21 | H9 | 165.8° | 58.6° |
| C19 | C22 | C23 | H10 | 0.4° | 0.8° |
| C16 | C15 | C14 | C13 | 42.1° | 35.8° |
| C16 | C15 | C14 | N28 | 137.1° | 142.6° |
| C16 | C15 | C27 | H11 | 178.8° | 177.5° |
| C15 | C14 | C13 | C12 | 1.5° | 6.0° |
| C15 | C14 | C13 | N28 | 179.3° | 178.7° |
| C15 | C14 | C13 | C32 | 179.9° | 169.5° |
| C15 | C14 | N28 | C29 | 0.0° | 9.4° |
| C15 | C14 | N28 | N31 | 179.7° | 170.5° |
| C14 | C15 | C16 | H5 | 0.1° | 7.4° |
| C14 | C15 | C27 | H11 | 0.5° | 4.0° |
| C5 | C6 | C11 | C12 | 1.0° | 2.9° |
| C5 | C6 | C11 | N7 | 178.4° | 179.1° |
| C5 | C6 | C11 | C10 | 179.4° | 177.3° |
| C5 | C6 | N7 | N8 | 179.7° | 178.9° |
| C6 | C5 | C4 | H2 | 0.6° | 1.4° |
| C19 | C21 | H7 | H8 | 120.0° | 120.0° |
| C19 | C21 | H7 | H9 | 120.0° | 120.0° |
| C19 | C21 | H8 | H9 | 120.0° | 120.0° |
| C30 | C29 | N28 | C14 | 108.2° | 90.0° |
| C30 | C29 | N28 | H21 | 120.0° | 120.1° |
| C30 | C29 | N28 | H22 | 120.1° | 120.0° |
| C30 | C29 | N28 | N31 | 72.2° | 90.2° |
| C29 | C30 | H12 | H13 | 120.0° | 120.0° |
| C29 | C30 | H12 | H14 | 120.0° | 120.0° |
| C29 | C30 | H13 | H14 | 120.0° | 120.0° |
| C30 | C29 | H21 | H22 | 119.8° | 119.9° |
| C13 | C12 | C11 | H3 | 120.5° | 117.3° |
| C13 | C12 | C11 | H4 | 120.4° | 125.1° |
| C12 | C13 | C14 | C32 | 178.7° | 175.5° |
| C12 | C13 | C14 | N28 | 179.2° | 172.7° |
| C13 | C12 | C11 | C6 | 133.1° | 112.7° |
| C13 | C12 | C11 | C10 | 47.5° | 67.0° |
| C12 | C13 | C32 | N31 | 179.3° | 176.4° |
| C12 | C13 | C32 | CL33 | 1.7° | 4.3° |
| C13 | C12 | H3 | H4 | 118.6° | 119.4° |
| C11 | C12 | C13 | C14 | 89.9° | 112.3° |
| C11 | C12 | C13 | C32 | 91.6° | 73.1° |
| C12 | C11 | C6 | C10 | 179.5° | 179.7° |
| C12 | C11 | C6 | N7 | 179.4° | 177.9° |
| C12 | C11 | C10 | N8 | 180.0° | 177.3° |
| C11 | C12 | H3 | H4 | 118.6° | 120.6° |
| C12 | C11 | C10 | H18 | 0.0° | 4.2° |
| C13 | C14 | N28 | C29 | 179.3° | 169.2° |
| C13 | C14 | N28 | N31 | 0.3° | 11.0° |
| C14 | C13 | C32 | N31 | 0.6° | 8.1° |
| C14 | C13 | C32 | CL33 | 179.5° | 171.2° |
| C14 | C13 | C12 | H3 | 149.7° | 130.6° |
| C14 | C13 | C12 | H4 | 30.5° | 13.4° |
| N28 | C14 | C13 | C32 | 0.5° | 11.8° |
| C14 | N28 | C29 | N31 | 179.6° | 179.8° |
| C14 | N28 | N31 | C32 | 0.0° | 6.0° |
| C14 | N28 | C29 | H21 | 11.8° | 30.1° |
| C14 | N28 | C29 | H22 | 131.7° | 150.0° |
| C13 | C32 | N31 | N28 | 0.4° | 1.4° |
| C13 | C32 | N31 | CL33 | 178.9° | 179.4° |
| C32 | C13 | C12 | H3 | 28.8° | 44.1° |
| C32 | C13 | C12 | H4 | 148.0° | 161.2° |
| C11 | C6 | N7 | N8 | 1.2° | 0.5° |
| C6 | C11 | C10 | N8 | 0.5° | 2.5° |
| C6 | C11 | C12 | H3 | 106.5° | 130.0° |
| C6 | C11 | C12 | H4 | 12.6° | 12.3° |
| C6 | C11 | C10 | H18 | 179.5° | 176.0° |
| N7 | C6 | C11 | C10 | 1.1° | 1.8° |
| C6 | N7 | N8 | C10 | 0.9° | 1.0° |
| C6 | N7 | N8 | C9 | 179.3° | 178.9° |
| C29 | N28 | N31 | C32 | 179.7° | 174.2° |
| N28 | C29 | C30 | H12 | 180.0° | 60.0° |
| N28 | C29 | C30 | H13 | 60.0° | 60.0° |
| N28 | C29 | C30 | H14 | 60.0° | 180.0° |
| N28 | C29 | H21 | H22 | 119.8° | 120.0° |
| N28 | N31 | C32 | CL33 | 179.3° | 178.0° |
| N31 | N28 | C29 | H21 | 167.8° | 149.7° |
| N31 | N28 | C29 | H22 | 47.8° | 29.8° |
| C11 | C10 | N8 | N7 | 0.2° | 2.1° |
| C11 | C10 | N8 | H18 | 180.0° | 178.5° |
| C11 | C10 | N8 | C9 | 180.0° | 177.8° |
| C10 | C11 | C12 | H3 | 73.0° | 50.3° |
| C10 | C11 | C12 | H4 | 167.9° | 167.9° |
| N7 | N8 | C10 | C9 | 179.8° | 179.9° |
| N7 | N8 | C9 | H15 | 0.0° | 90.0° |
| N7 | N8 | C9 | H16 | 120.0° | 150.0° |
| N7 | N8 | C9 | H17 | 120.0° | 30.0° |
| N7 | N8 | C10 | H18 | 179.8° | 176.4° |
| C10 | N8 | C9 | H15 | 179.7° | 90.1° |
| C10 | N8 | C9 | H16 | 59.7° | 29.9° |
| C10 | N8 | C9 | H17 | 60.3° | 149.9° |
| N8 | C9 | H15 | H16 | 120.0° | 120.0° |
| N8 | C9 | H15 | H17 | 120.0° | 120.0° |
| N8 | C9 | H16 | H17 | 120.0° | 120.1° |
| C9 | N8 | C10 | H18 | 0.0° | 3.7° |
| H1 | C3 | C4 | H2 | 1.3° | 0.5° |
| H6 | C19 | C21 | H7 | 67.2° | 60.0° |
| H6 | C19 | C21 | H8 | 172.7° | 60.0° |
| H6 | C19 | C21 | H9 | 52.8° | 180.0° |
| H7 | C21 | H8 | H9 | 120.0° | 120.0° |
| H12 | C30 | H13 | H14 | 120.0° | 120.0° |
| H12 | C30 | C29 | H21 | 59.9° | 60.1° |
| H12 | C30 | C29 | H22 | 59.9° | 180.0° |
| H13 | C30 | C29 | H21 | 60.1° | 180.0° |
| H13 | C30 | C29 | H22 | 180.0° | 60.0° |
| H14 | C30 | C29 | H21 | 180.0° | 60.0° |
| H14 | C30 | C29 | H22 | 60.1° | 59.9° |
| H15 | C9 | H16 | H17 | 120.0° | 119.9° |
