807
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | sing | 1.53Å | 1.50Å | |
| CL1 | C2 | sing | 1.74Å | 1.74Å | |
| C27 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | O19 | sing | 1.43Å | 1.46Å | |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| O19 | C17 | sing | 1.36Å | 1.38Å | |
| N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N10 | sing | 1.38Å | 1.34Å | |
| C6 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N9 | sing | 1.35Å | 1.39Å | Aromatic |
| C13 | C11 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| N7 | C11 | sing | 1.47Å | 1.46Å | |
| N7 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | O22 | sing | 1.36Å | 1.38Å | |
| N9 | C8 | doub | 1.30Å | 1.31Å | Aromatic |
| O22 | C23 | sing | 1.43Å | 1.44Å | |
| C23 | C24 | sing | 1.53Å | 1.58Å | |
| F26 | C24 | sing | 1.40Å | 1.36Å | |
| F25 | C24 | sing | 1.40Å | 1.36Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| N10 | H2 | sing | 0.97Å | 1.00Å | |
| N10 | H3 | sing | 0.97Å | 1.00Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C27 | 113.3° | 109.5° |
| C21 | C20 | O19 | 105.2° | 109.5° |
| C21 | C20 | H9 | 109.3° | 109.4° |
| C20 | C21 | H10 | 109.5° | 109.5° |
| C20 | C21 | H11 | 109.5° | 109.4° |
| C20 | C21 | H12 | 109.4° | 109.5° |
| CL1 | C2 | N1 | 114.8° | 118.8° |
| CL1 | C2 | N3 | 114.8° | 118.8° |
| C27 | C20 | O19 | 109.8° | 109.5° |
| C27 | C20 | H9 | 109.3° | 109.5° |
| C20 | C27 | H16 | 109.5° | 109.5° |
| C20 | C27 | H17 | 109.4° | 109.5° |
| C20 | C27 | H18 | 109.5° | 109.5° |
| C20 | O19 | C17 | 120.3° | 117.0° |
| O19 | C20 | H9 | 109.9° | 109.5° |
| N1 | C2 | N3 | 130.4° | 122.4° |
| C2 | N1 | C6 | 117.1° | 121.2° |
| C2 | N3 | C4 | 110.8° | 120.6° |
| O19 | C17 | C18 | 129.3° | 120.0° |
| O19 | C17 | C16 | 109.7° | 120.0° |
| N1 | C6 | N10 | 117.4° | 120.7° |
| N1 | C6 | C5 | 118.7° | 118.5° |
| N3 | C4 | C5 | 126.4° | 119.1° |
| N3 | C4 | N7 | 127.7° | 134.8° |
| C18 | C17 | C16 | 120.9° | 120.0° |
| C17 | C18 | C13 | 120.0° | 120.0° |
| C17 | C18 | H8 | 120.0° | 120.0° |
| C17 | C16 | C15 | 118.8° | 119.9° |
| C17 | C16 | H7 | 120.6° | 120.1° |
| C18 | C13 | C11 | 120.3° | 119.9° |
| C18 | C13 | C14 | 119.5° | 120.1° |
| C13 | C18 | H8 | 120.1° | 120.0° |
| N10 | C6 | C5 | 123.9° | 120.7° |
| C6 | N10 | H2 | 109.5° | 120.1° |
| C6 | N10 | H3 | 109.4° | 120.0° |
| C6 | C5 | C4 | 116.5° | 118.1° |
| C6 | C5 | N9 | 132.8° | 134.7° |
| C5 | C4 | N7 | 105.9° | 106.0° |
| C4 | C5 | N9 | 110.6° | 107.1° |
| C4 | N7 | C11 | 126.7° | 126.3° |
| C4 | N7 | C8 | 105.7° | 107.4° |
| C16 | C15 | C14 | 121.0° | 119.9° |
| C16 | C15 | O22 | 107.2° | 120.1° |
| C15 | C16 | H7 | 120.6° | 120.0° |
| C5 | N9 | C8 | 103.6° | 109.5° |
| C11 | C13 | C14 | 120.3° | 120.0° |
| C13 | C11 | N7 | 112.8° | 109.4° |
| C13 | C11 | H4 | 108.6° | 109.4° |
| C13 | C11 | H5 | 108.6° | 109.5° |
| C13 | C14 | C15 | 119.9° | 120.1° |
| C13 | C14 | H6 | 120.1° | 120.0° |
| C11 | N7 | C8 | 127.5° | 126.3° |
| N7 | C11 | H4 | 108.6° | 109.4° |
| N7 | C11 | H5 | 108.6° | 109.5° |
| N7 | C8 | N9 | 114.1° | 109.9° |
| N7 | C8 | H1 | 122.9° | 125.0° |
| C14 | C15 | O22 | 131.9° | 120.1° |
| C15 | C14 | H6 | 120.1° | 119.9° |
| C15 | O22 | C23 | 120.6° | 117.0° |
| N9 | C8 | H1 | 122.9° | 125.0° |
| O22 | C23 | C24 | 102.2° | 109.5° |
| O22 | C23 | H13 | 111.2° | 109.5° |
| O22 | C23 | H14 | 111.3° | 109.5° |
| C23 | C24 | F26 | 110.2° | 109.5° |
| C23 | C24 | F25 | 110.3° | 109.5° |
| C24 | C23 | H13 | 111.3° | 109.5° |
| C24 | C23 | H14 | 111.2° | 109.5° |
| C23 | C24 | H15 | 108.1° | 109.5° |
| F26 | C24 | F25 | 105.8° | 109.4° |
| F26 | C24 | H15 | 111.2° | 109.5° |
| F25 | C24 | H15 | 111.2° | 109.4° |
| H2 | N10 | H3 | 109.5° | 120.0° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H10 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.5° | 109.5° |
| H16 | C27 | H17 | 109.5° | 109.5° |
| H16 | C27 | H18 | 109.4° | 109.4° |
| H17 | C27 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C27 | O19 | 117.3° | 120.0° |
| C21 | C20 | C27 | H9 | 122.1° | 120.0° |
| C21 | C20 | O19 | H9 | 117.6° | 120.0° |
| C21 | C20 | O19 | C17 | 166.5° | 155.2° |
| C20 | C21 | H10 | H11 | 120.0° | 120.0° |
| C20 | C21 | H10 | H12 | 120.0° | 120.0° |
| C20 | C21 | H11 | H12 | 120.0° | 120.0° |
| C21 | C20 | C27 | H16 | 180.0° | 60.0° |
| C21 | C20 | C27 | H17 | 60.0° | 60.0° |
| C21 | C20 | C27 | H18 | 60.0° | 180.0° |
| CL1 | C2 | N1 | N3 | 178.8° | 179.9° |
| CL1 | C2 | N1 | C6 | 177.9° | 180.0° |
| CL1 | C2 | N3 | C4 | 178.0° | 179.9° |
| C27 | C20 | O19 | H9 | 120.2° | 120.0° |
| C27 | C20 | O19 | C17 | 71.3° | 84.8° |
| C27 | C20 | C21 | H10 | 180.0° | 60.0° |
| C27 | C20 | C21 | H11 | 60.0° | 60.0° |
| C27 | C20 | C21 | H12 | 60.0° | 180.0° |
| C20 | C27 | H16 | H17 | 120.0° | 120.1° |
| C20 | C27 | H16 | H18 | 120.0° | 120.0° |
| C20 | C27 | H17 | H18 | 120.0° | 120.0° |
| C20 | O19 | C17 | C18 | 2.3° | 5.4° |
| C20 | O19 | C17 | C16 | 176.7° | 175.0° |
| O19 | C20 | C21 | H10 | 60.1° | 60.0° |
| O19 | C20 | C21 | H11 | 59.9° | 180.0° |
| O19 | C20 | C21 | H12 | 179.9° | 60.0° |
| O19 | C20 | C27 | H16 | 62.7° | 180.0° |
| O19 | C20 | C27 | H17 | 177.3° | 60.0° |
| O19 | C20 | C27 | H18 | 57.3° | 60.0° |
| N1 | C2 | N3 | C4 | 0.8° | 0.0° |
| C2 | N1 | C6 | N10 | 179.3° | 180.0° |
| C2 | N1 | C6 | C5 | 0.0° | 0.0° |
| N3 | C2 | N1 | C6 | 0.9° | 0.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | N7 | 179.3° | 180.0° |
| O19 | C17 | C18 | C16 | 178.9° | 179.6° |
| O19 | C17 | C18 | C13 | 178.8° | 180.0° |
| O19 | C17 | C16 | C15 | 178.9° | 179.8° |
| O19 | C17 | C16 | H7 | 1.1° | 0.2° |
| O19 | C17 | C18 | H8 | 1.2° | 0.4° |
| C17 | O19 | C20 | H9 | 49.0° | 35.2° |
| N1 | C6 | N10 | C5 | 179.3° | 180.0° |
| N1 | C6 | C5 | C4 | 0.8° | 0.0° |
| N1 | C6 | C5 | N9 | 178.9° | 180.0° |
| N1 | C6 | N10 | H2 | 0.0° | 0.0° |
| N1 | C6 | N10 | H3 | 120.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.9° | 0.0° |
| N3 | C4 | C5 | N7 | 179.3° | 180.0° |
| N3 | C4 | C5 | N9 | 178.9° | 180.0° |
| N3 | C4 | N7 | C11 | 2.8° | 0.0° |
| N3 | C4 | N7 | C8 | 178.7° | 180.0° |
| C17 | C18 | C13 | H8 | 180.0° | 179.6° |
| C18 | C17 | C16 | C15 | 0.2° | 0.2° |
| C17 | C18 | C13 | C11 | 178.4° | 179.8° |
| C17 | C18 | C13 | C14 | 0.3° | 0.5° |
| C18 | C17 | C16 | H7 | 179.8° | 179.8° |
| C16 | C17 | C18 | C13 | 0.2° | 0.4° |
| C17 | C16 | C15 | H7 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.0° |
| C17 | C16 | C15 | O22 | 179.1° | 180.0° |
| C16 | C17 | C18 | H8 | 179.8° | 180.0° |
| C18 | C13 | C11 | C14 | 178.7° | 179.7° |
| C18 | C13 | C11 | N7 | 99.7° | 90.3° |
| C18 | C13 | C14 | C15 | 0.6° | 0.3° |
| C18 | C13 | C11 | H4 | 139.8° | 149.8° |
| C18 | C13 | C11 | H5 | 20.8° | 29.7° |
| C18 | C13 | C14 | H6 | 179.4° | 179.8° |
| N10 | C6 | C5 | C4 | 178.5° | 180.0° |
| N10 | C6 | C5 | N9 | 1.8° | 0.0° |
| C6 | N10 | H2 | H3 | 120.0° | 180.0° |
| C6 | C5 | C4 | N9 | 179.8° | 180.0° |
| C6 | C5 | C4 | N7 | 179.8° | 180.0° |
| C6 | C5 | N9 | C8 | 179.7° | 180.0° |
| C5 | C6 | N10 | H2 | 179.3° | 180.0° |
| C5 | C6 | N10 | H3 | 59.3° | 0.0° |
| C5 | C4 | N7 | C11 | 177.9° | 180.0° |
| C5 | C4 | N7 | C8 | 0.6° | 0.0° |
| C4 | C5 | N9 | C8 | 0.0° | 0.0° |
| N7 | C4 | C5 | N9 | 0.4° | 0.0° |
| C4 | N7 | C11 | C13 | 61.9° | 85.0° |
| C4 | N7 | C11 | C8 | 178.2° | 180.0° |
| C4 | N7 | C8 | N9 | 0.6° | 0.0° |
| C4 | N7 | C8 | H1 | 179.4° | 180.0° |
| C4 | N7 | C11 | H4 | 177.6° | 155.0° |
| C4 | N7 | C11 | H5 | 58.6° | 35.0° |
| C16 | C15 | C14 | C13 | 0.7° | 0.0° |
| C16 | C15 | C14 | O22 | 179.5° | 180.0° |
| C16 | C15 | O22 | C23 | 179.9° | 0.0° |
| C16 | C15 | C14 | H6 | 179.3° | 180.0° |
| C5 | N9 | C8 | N7 | 0.4° | 0.0° |
| C5 | N9 | C8 | H1 | 179.6° | 180.0° |
| C13 | C11 | N7 | H4 | 120.5° | 119.9° |
| C13 | C11 | N7 | H5 | 120.5° | 120.0° |
| C13 | C11 | N7 | C8 | 116.3° | 95.0° |
| C11 | C13 | C14 | C15 | 178.1° | 180.0° |
| C13 | C11 | H4 | H5 | 118.5° | 120.0° |
| C11 | C13 | C14 | H6 | 1.9° | 0.0° |
| C11 | C13 | C18 | H8 | 1.6° | 0.2° |
| C14 | C13 | C11 | N7 | 79.1° | 90.0° |
| C13 | C14 | C15 | H6 | 180.0° | 180.0° |
| C13 | C14 | C15 | O22 | 178.8° | 180.0° |
| C14 | C13 | C11 | H4 | 41.4° | 29.9° |
| C14 | C13 | C11 | H5 | 160.4° | 150.0° |
| C14 | C13 | C18 | H8 | 179.6° | 179.9° |
| C11 | N7 | C8 | N9 | 177.9° | 180.0° |
| C11 | N7 | C8 | H1 | 2.2° | 0.0° |
| N7 | C11 | H4 | H5 | 118.5° | 120.0° |
| N7 | C8 | N9 | H1 | 180.0° | 180.0° |
| C8 | N7 | C11 | H4 | 4.2° | 24.9° |
| C8 | N7 | C11 | H5 | 123.2° | 145.0° |
| C14 | C15 | O22 | C23 | 0.5° | 179.9° |
| C14 | C15 | C16 | H7 | 179.5° | 180.0° |
| C15 | O22 | C23 | C24 | 101.2° | 180.0° |
| O22 | C15 | C14 | H6 | 1.2° | 0.0° |
| O22 | C15 | C16 | H7 | 0.9° | 0.0° |
| C15 | O22 | C23 | H13 | 17.6° | 60.0° |
| C15 | O22 | C23 | H14 | 140.0° | 60.0° |
| O22 | C23 | C24 | H13 | 118.8° | 120.0° |
| O22 | C23 | C24 | H14 | 118.8° | 120.0° |
| O22 | C23 | C24 | F26 | 46.7° | 59.9° |
| O22 | C23 | C24 | F25 | 69.7° | 60.0° |
| O22 | C23 | H13 | H14 | 123.4° | 120.0° |
| O22 | C23 | C24 | H15 | 168.5° | 180.0° |
| C23 | C24 | F26 | F25 | 119.2° | 120.0° |
| C23 | C24 | F26 | H15 | 119.9° | 120.1° |
| C23 | C24 | F25 | H15 | 120.0° | 120.0° |
| C24 | C23 | H13 | H14 | 123.4° | 120.0° |
| F26 | C24 | F25 | H15 | 120.8° | 120.0° |
| F26 | C24 | C23 | H13 | 165.5° | 60.1° |
| F26 | C24 | C23 | H14 | 72.1° | 179.9° |
| F25 | C24 | C23 | H13 | 49.1° | 180.0° |
| F25 | C24 | C23 | H14 | 171.5° | 60.0° |
| H9 | C20 | C21 | H10 | 57.9° | 180.0° |
| H9 | C20 | C21 | H11 | 177.9° | 60.0° |
| H9 | C20 | C21 | H12 | 62.1° | 60.0° |
| H9 | C20 | C27 | H16 | 57.9° | 59.9° |
| H9 | C20 | C27 | H17 | 62.1° | 180.0° |
| H9 | C20 | C27 | H18 | 177.9° | 60.0° |
| H10 | C21 | H11 | H12 | 120.0° | 120.0° |
| H13 | C23 | C24 | H15 | 72.7° | 60.0° |
| H14 | C23 | C24 | H15 | 49.7° | 60.0° |
| H16 | C27 | H17 | H18 | 120.0° | 120.0° |
