3VF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C26 | sing | 1.74Å | 1.74Å | |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C18 | sing | 1.53Å | 1.57Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| O19 | C17 | doub | 1.21Å | 1.22Å | |
| C20 | C18 | sing | 1.51Å | 1.55Å | |
| C20 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.56Å | |
| C18 | C31 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | CL1 | sing | 1.74Å | 1.75Å | |
| C17 | C12 | sing | 1.47Å | 1.53Å | |
| O21 | C30 | sing | 1.43Å | 1.44Å | |
| O21 | C11 | sing | 1.35Å | 1.36Å | |
| C12 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.37Å | Aromatic |
| C14 | C22 | sing | 1.48Å | 1.48Å | |
| O33 | C22 | doub | 1.22Å | 1.24Å | |
| C22 | N8 | sing | 1.35Å | 1.34Å | |
| N8 | C7 | sing | 1.46Å | 1.48Å | |
| C7 | C1 | sing | 1.51Å | 1.49Å | |
| C1 | N6 | doub | 1.32Å | 1.32Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| N6 | C5 | sing | 1.33Å | 1.32Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C9 | sing | 1.43Å | 1.44Å | |
| C5 | N4 | doub | 1.33Å | 1.41Å | Aromatic |
| C9 | N10 | trip | 1.14Å | 1.22Å | |
| C3 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C25 | H7 | sing | 1.08Å | 1.08Å | |
| C27 | H8 | sing | 1.08Å | 1.08Å | |
| C30 | H9 | sing | 1.09Å | 1.10Å | |
| C30 | H10 | sing | 1.09Å | 1.10Å | |
| C30 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| N8 | H14 | sing | 0.97Å | 1.00Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C32 | H20 | sing | 1.09Å | 1.10Å | |
| C32 | H21 | sing | 1.09Å | 1.10Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C26 | C27 | 119.3° | 120.0° |
| CL2 | C26 | C25 | 118.5° | 120.0° |
| C27 | C26 | C25 | 122.1° | 120.0° |
| C26 | C27 | C20 | 119.1° | 120.0° |
| C26 | C27 | H8 | 120.5° | 120.0° |
| C26 | C25 | C24 | 116.6° | 120.0° |
| C26 | C25 | H7 | 121.7° | 120.0° |
| C27 | C20 | C18 | 117.9° | 120.0° |
| C27 | C20 | C23 | 120.0° | 120.0° |
| C20 | C27 | H8 | 120.5° | 120.0° |
| C32 | C18 | C20 | 110.1° | 109.5° |
| C32 | C18 | C17 | 107.9° | 109.5° |
| C32 | C18 | C31 | 109.5° | 109.5° |
| C18 | C32 | H20 | 109.5° | 109.4° |
| C18 | C32 | H21 | 109.5° | 109.4° |
| C18 | C32 | H22 | 109.5° | 109.5° |
| C25 | C24 | C23 | 123.1° | 120.0° |
| C25 | C24 | CL1 | 117.6° | 120.0° |
| C24 | C25 | H7 | 121.7° | 120.0° |
| O19 | C17 | C18 | 120.4° | 120.0° |
| O19 | C17 | C12 | 119.0° | 120.0° |
| C18 | C20 | C23 | 122.1° | 120.0° |
| C20 | C18 | C17 | 106.7° | 109.5° |
| C20 | C18 | C31 | 112.3° | 109.5° |
| C20 | C23 | C24 | 119.1° | 120.0° |
| C20 | C23 | H6 | 120.5° | 120.0° |
| C17 | C18 | C31 | 110.2° | 109.5° |
| C18 | C17 | C12 | 120.4° | 120.0° |
| C18 | C31 | H17 | 109.5° | 109.5° |
| C18 | C31 | H18 | 109.5° | 109.5° |
| C18 | C31 | H19 | 109.4° | 109.5° |
| C23 | C24 | CL1 | 119.3° | 120.0° |
| C24 | C23 | H6 | 120.4° | 120.0° |
| C17 | C12 | C11 | 118.1° | 120.1° |
| C17 | C12 | C13 | 120.5° | 120.2° |
| C30 | O21 | C11 | 115.3° | 117.0° |
| O21 | C30 | H9 | 109.5° | 109.4° |
| O21 | C30 | H10 | 109.4° | 109.4° |
| O21 | C30 | H11 | 109.5° | 109.5° |
| O21 | C11 | C12 | 116.0° | 120.0° |
| O21 | C11 | C16 | 124.6° | 120.1° |
| C11 | C12 | C13 | 121.4° | 119.7° |
| C12 | C11 | C16 | 119.3° | 119.9° |
| C12 | C13 | C14 | 119.7° | 119.8° |
| C12 | C13 | H3 | 120.2° | 120.1° |
| C11 | C16 | C15 | 119.0° | 120.3° |
| C11 | C16 | H5 | 120.5° | 119.8° |
| C13 | C14 | C15 | 117.9° | 120.0° |
| C13 | C14 | C22 | 117.3° | 120.0° |
| C14 | C13 | H3 | 120.2° | 120.1° |
| C16 | C15 | C14 | 122.5° | 120.3° |
| C16 | C15 | H4 | 118.8° | 119.9° |
| C15 | C16 | H5 | 120.5° | 119.9° |
| C15 | C14 | C22 | 124.8° | 120.0° |
| C14 | C15 | H4 | 118.7° | 119.8° |
| C14 | C22 | O33 | 120.6° | 120.0° |
| C14 | C22 | N8 | 118.9° | 120.1° |
| O33 | C22 | N8 | 120.4° | 119.9° |
| C22 | N8 | C7 | 116.3° | 120.0° |
| C22 | N8 | H14 | 121.8° | 120.0° |
| N8 | C7 | C1 | 111.5° | 109.5° |
| N8 | C7 | H12 | 109.0° | 109.5° |
| N8 | C7 | H13 | 109.0° | 109.5° |
| C7 | N8 | H14 | 121.8° | 120.0° |
| C7 | C1 | N6 | 116.3° | 120.4° |
| C7 | C1 | C2 | 123.6° | 120.4° |
| C1 | C7 | H12 | 108.9° | 109.4° |
| C1 | C7 | H13 | 109.0° | 109.5° |
| N6 | C1 | C2 | 120.0° | 119.2° |
| C1 | N6 | C5 | 120.3° | 120.8° |
| C1 | C2 | C3 | 119.1° | 118.5° |
| C1 | C2 | H1 | 120.5° | 120.7° |
| N6 | C5 | C9 | 124.0° | 119.2° |
| N6 | C5 | N4 | 124.0° | 121.6° |
| C2 | C3 | N4 | 120.3° | 119.2° |
| C3 | C2 | H1 | 120.5° | 120.8° |
| C2 | C3 | H2 | 119.8° | 120.4° |
| C9 | C5 | N4 | 111.9° | 119.2° |
| C5 | C9 | N10 | 133.3° | 179.9° |
| C5 | N4 | C3 | 116.3° | 120.7° |
| N4 | C3 | H2 | 119.8° | 120.4° |
| H9 | C30 | H10 | 109.5° | 109.5° |
| H9 | C30 | H11 | 109.4° | 109.5° |
| H10 | C30 | H11 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.4° |
| H17 | C31 | H18 | 109.4° | 109.5° |
| H17 | C31 | H19 | 109.5° | 109.4° |
| H18 | C31 | H19 | 109.4° | 109.5° |
| H20 | C32 | H21 | 109.5° | 109.5° |
| H20 | C32 | H22 | 109.5° | 109.5° |
| H21 | C32 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C26 | C27 | C25 | 179.1° | 179.5° |
| CL2 | C26 | C27 | C20 | 179.9° | 180.0° |
| CL2 | C26 | C25 | C24 | 179.2° | 179.8° |
| CL2 | C26 | C25 | H7 | 0.8° | 0.3° |
| CL2 | C26 | C27 | H8 | 0.1° | 0.5° |
| C26 | C27 | C20 | H8 | 180.0° | 179.5° |
| C27 | C26 | C25 | C24 | 1.8° | 0.2° |
| C26 | C27 | C20 | C18 | 179.4° | 179.8° |
| C26 | C27 | C20 | C23 | 0.8° | 0.5° |
| C27 | C26 | C25 | H7 | 178.3° | 179.8° |
| C25 | C26 | C27 | C20 | 1.0° | 0.5° |
| C26 | C25 | C24 | H7 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 2.4° | 0.0° |
| C26 | C25 | C24 | CL1 | 178.7° | 180.0° |
| C25 | C26 | C27 | H8 | 179.0° | 180.0° |
| C27 | C20 | C18 | C32 | 52.4° | 111.9° |
| C27 | C20 | C18 | C23 | 179.8° | 179.7° |
| C27 | C20 | C18 | C17 | 64.4° | 8.1° |
| C27 | C20 | C18 | C31 | 174.7° | 128.1° |
| C27 | C20 | C23 | C24 | 1.4° | 0.3° |
| C27 | C20 | C23 | H6 | 178.6° | 179.7° |
| C32 | C18 | C17 | O19 | 33.6° | 2.1° |
| C32 | C18 | C20 | C17 | 116.8° | 120.0° |
| C32 | C18 | C20 | C31 | 122.3° | 120.0° |
| C32 | C18 | C20 | C23 | 127.8° | 67.8° |
| C32 | C18 | C17 | C31 | 119.5° | 120.0° |
| C32 | C18 | C17 | C12 | 150.7° | 177.9° |
| C32 | C18 | C31 | H17 | 180.0° | 53.1° |
| C32 | C18 | C31 | H18 | 60.0° | 66.9° |
| C32 | C18 | C31 | H19 | 60.0° | 173.0° |
| C18 | C32 | H20 | H21 | 120.0° | 119.9° |
| C18 | C32 | H20 | H22 | 120.0° | 120.0° |
| C18 | C32 | H21 | H22 | 120.0° | 120.0° |
| C25 | C24 | C23 | C20 | 2.3° | 0.0° |
| C25 | C24 | C23 | CL1 | 178.8° | 180.0° |
| C25 | C24 | C23 | H6 | 177.7° | 180.0° |
| O19 | C17 | C18 | C20 | 84.6° | 117.9° |
| O19 | C17 | C18 | C12 | 175.7° | 180.0° |
| O19 | C17 | C18 | C31 | 153.1° | 122.1° |
| O19 | C17 | C12 | C11 | 65.5° | 6.2° |
| O19 | C17 | C12 | C13 | 114.4° | 173.9° |
| C20 | C18 | C17 | C31 | 122.2° | 120.0° |
| C18 | C20 | C23 | C24 | 178.8° | 180.0° |
| C20 | C18 | C17 | C12 | 91.1° | 62.1° |
| C18 | C20 | C23 | H6 | 1.2° | 0.0° |
| C18 | C20 | C27 | H8 | 0.6° | 0.2° |
| C20 | C18 | C31 | H17 | 57.4° | 173.1° |
| C20 | C18 | C31 | H18 | 177.4° | 53.0° |
| C20 | C18 | C31 | H19 | 62.7° | 67.0° |
| C20 | C18 | C32 | H20 | 180.0° | 55.5° |
| C20 | C18 | C32 | H21 | 60.0° | 64.5° |
| C20 | C18 | C32 | H22 | 60.0° | 175.5° |
| C23 | C20 | C18 | C17 | 115.4° | 172.2° |
| C23 | C20 | C18 | C31 | 5.5° | 52.2° |
| C20 | C23 | C24 | H6 | 180.0° | 180.0° |
| C20 | C23 | C24 | CL1 | 178.9° | 180.0° |
| C23 | C20 | C27 | H8 | 179.2° | 179.9° |
| C18 | C17 | C12 | C11 | 118.7° | 173.8° |
| C18 | C17 | C12 | C13 | 61.4° | 6.1° |
| C17 | C18 | C31 | H17 | 61.4° | 66.9° |
| C17 | C18 | C31 | H18 | 58.5° | 173.1° |
| C17 | C18 | C31 | H19 | 178.5° | 53.0° |
| C17 | C18 | C32 | H20 | 63.9° | 64.5° |
| C17 | C18 | C32 | H21 | 56.1° | 175.5° |
| C17 | C18 | C32 | H22 | 176.1° | 55.5° |
| C31 | C18 | C17 | C12 | 31.1° | 57.9° |
| C18 | C31 | H17 | H18 | 120.0° | 120.0° |
| C18 | C31 | H17 | H19 | 120.0° | 120.0° |
| C18 | C31 | H18 | H19 | 120.0° | 120.0° |
| C31 | C18 | C32 | H20 | 56.0° | 175.4° |
| C31 | C18 | C32 | H21 | 176.1° | 55.5° |
| C31 | C18 | C32 | H22 | 64.0° | 64.6° |
| C23 | C24 | C25 | H7 | 177.6° | 180.0° |
| CL1 | C24 | C23 | H6 | 1.1° | 0.0° |
| CL1 | C24 | C25 | H7 | 1.3° | 0.0° |
| C17 | C12 | C11 | O21 | 1.2° | 0.3° |
| C17 | C12 | C11 | C13 | 179.9° | 179.9° |
| C17 | C12 | C11 | C16 | 175.8° | 180.0° |
| C17 | C12 | C13 | C14 | 177.2° | 180.0° |
| C17 | C12 | C13 | H3 | 2.8° | 0.1° |
| C30 | O21 | C11 | C12 | 169.1° | 179.7° |
| C30 | O21 | C11 | C16 | 14.0° | 0.0° |
| O21 | C30 | H9 | H10 | 120.0° | 119.9° |
| O21 | C30 | H9 | H11 | 120.0° | 120.0° |
| O21 | C30 | H10 | H11 | 120.0° | 120.0° |
| O21 | C11 | C12 | C16 | 177.0° | 179.7° |
| O21 | C11 | C12 | C13 | 178.9° | 179.7° |
| O21 | C11 | C16 | C15 | 178.3° | 179.7° |
| O21 | C11 | C16 | H5 | 1.7° | 0.2° |
| C11 | O21 | C30 | H9 | 180.0° | 60.0° |
| C11 | O21 | C30 | H10 | 60.0° | 60.0° |
| C11 | O21 | C30 | H11 | 60.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.7° | 0.1° |
| C12 | C11 | C16 | C15 | 1.5° | 0.0° |
| C11 | C12 | C13 | H3 | 177.3° | 180.0° |
| C12 | C11 | C16 | H5 | 178.5° | 179.9° |
| C13 | C12 | C11 | C16 | 4.1° | 0.1° |
| C12 | C13 | C14 | H3 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.2° | 0.0° |
| C12 | C13 | C14 | C22 | 179.6° | 180.0° |
| C11 | C16 | C15 | H5 | 180.0° | 179.9° |
| C11 | C16 | C15 | C14 | 2.5° | 0.0° |
| C11 | C16 | C15 | H4 | 177.6° | 180.0° |
| C13 | C14 | C15 | C16 | 3.8° | 0.0° |
| C13 | C14 | C15 | C22 | 179.1° | 180.0° |
| C13 | C14 | C22 | O33 | 7.1° | 0.0° |
| C13 | C14 | C22 | N8 | 170.4° | 180.0° |
| C13 | C14 | C15 | H4 | 176.2° | 180.0° |
| C16 | C15 | C14 | H4 | 180.0° | 180.0° |
| C16 | C15 | C14 | C22 | 177.1° | 180.0° |
| C15 | C14 | C22 | O33 | 173.7° | 180.0° |
| C15 | C14 | C22 | N8 | 8.7° | 0.0° |
| C15 | C14 | C13 | H3 | 178.8° | 180.0° |
| C14 | C15 | C16 | H5 | 177.5° | 180.0° |
| C14 | C22 | O33 | N8 | 177.5° | 180.0° |
| C14 | C22 | N8 | C7 | 178.9° | 180.0° |
| C22 | C14 | C13 | H3 | 0.4° | 0.0° |
| C22 | C14 | C15 | H4 | 2.9° | 0.0° |
| C14 | C22 | N8 | H14 | 1.0° | 0.0° |
| O33 | C22 | N8 | C7 | 1.4° | 0.0° |
| O33 | C22 | N8 | H14 | 178.6° | 180.0° |
| C22 | N8 | C7 | H14 | 180.0° | 180.0° |
| C22 | N8 | C7 | C1 | 178.9° | 180.0° |
| C22 | N8 | C7 | H12 | 60.9° | 60.0° |
| C22 | N8 | C7 | H13 | 58.5° | 60.0° |
| N8 | C7 | C1 | H12 | 120.3° | 120.0° |
| N8 | C7 | C1 | H13 | 120.3° | 120.1° |
| N8 | C7 | C1 | N6 | 122.1° | 85.0° |
| N8 | C7 | C1 | C2 | 60.4° | 95.3° |
| N8 | C7 | H12 | H13 | 119.1° | 120.0° |
| C7 | C1 | N6 | C2 | 177.7° | 179.8° |
| C7 | C1 | N6 | C5 | 176.2° | 179.7° |
| C7 | C1 | C2 | C3 | 177.8° | 179.8° |
| C7 | C1 | C2 | H1 | 2.2° | 0.2° |
| C1 | C7 | H12 | H13 | 119.1° | 120.0° |
| C1 | C7 | N8 | H14 | 1.1° | 0.0° |
| N6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | N6 | C5 | C9 | 179.7° | 180.0° |
| C1 | N6 | C5 | N4 | 2.6° | 0.1° |
| N6 | C1 | C2 | H1 | 179.7° | 180.0° |
| N6 | C1 | C7 | H12 | 117.6° | 35.0° |
| N6 | C1 | C7 | H13 | 1.7° | 155.0° |
| C2 | C1 | N6 | C5 | 1.5° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | N4 | 1.2° | 0.0° |
| C1 | C2 | C3 | H2 | 178.8° | 180.0° |
| C2 | C1 | C7 | H12 | 59.9° | 144.7° |
| C2 | C1 | C7 | H13 | 179.3° | 24.8° |
| N6 | C5 | C9 | N4 | 177.5° | 180.0° |
| N6 | C5 | C9 | N10 | 176.4° | 13.4° |
| N6 | C5 | N4 | C3 | 1.6° | 0.1° |
| C2 | C3 | N4 | C5 | 0.3° | 0.0° |
| C2 | C3 | N4 | H2 | 180.0° | 180.0° |
| C9 | C5 | N4 | C3 | 179.1° | 180.0° |
| N4 | C5 | C9 | N10 | 6.1° | 166.5° |
| C5 | N4 | C3 | H2 | 179.7° | 179.9° |
| N4 | C3 | C2 | H1 | 178.8° | 180.0° |
| H1 | C2 | C3 | H2 | 1.2° | 0.0° |
| H4 | C15 | C16 | H5 | 2.5° | 0.0° |
| H9 | C30 | H10 | H11 | 120.0° | 120.1° |
| H12 | C7 | N8 | H14 | 119.2° | 120.0° |
| H13 | C7 | N8 | H14 | 121.5° | 120.0° |
| H17 | C31 | H18 | H19 | 120.0° | 119.9° |
| H20 | C32 | H21 | H22 | 120.0° | 120.1° |
