80D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N27 | C28 | doub | 1.32Å | 1.34Å | Aromatic |
| N27 | C26 | sing | 1.32Å | 1.34Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| CL1 | C2 | sing | 1.74Å | 1.74Å | |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C24 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C24 | C17 | sing | 1.48Å | 1.49Å | |
| N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | N10 | sing | 1.38Å | 1.34Å | |
| C6 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | N9 | sing | 1.35Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| N7 | C12 | sing | 1.46Å | 1.46Å | |
| N7 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| N9 | C8 | doub | 1.30Å | 1.31Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | O19 | sing | 1.36Å | 1.38Å | |
| O19 | C20 | sing | 1.43Å | 1.44Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| F22 | C21 | sing | 1.40Å | 1.36Å | |
| F23 | C21 | 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 | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | 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 | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C28 | H14 | sing | 1.08Å | 1.08Å | |
| C29 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | N27 | C26 | 116.8° | 122.0° |
| N27 | C28 | C29 | 123.6° | 120.9° |
| N27 | C28 | H14 | 118.2° | 119.5° |
| N27 | C26 | C25 | 123.7° | 120.8° |
| N27 | C26 | H13 | 118.2° | 119.6° |
| C28 | C29 | C24 | 119.3° | 119.0° |
| C29 | C28 | H14 | 118.2° | 119.6° |
| C28 | C29 | H15 | 120.3° | 120.5° |
| CL1 | C2 | N1 | 114.8° | 118.8° |
| CL1 | C2 | N3 | 114.9° | 118.8° |
| C26 | C25 | C24 | 119.4° | 119.0° |
| C26 | C25 | H12 | 120.3° | 120.5° |
| C25 | C26 | H13 | 118.2° | 119.6° |
| C29 | C24 | C25 | 117.2° | 118.2° |
| C29 | C24 | C17 | 121.4° | 120.9° |
| C24 | C29 | H15 | 120.3° | 120.5° |
| C25 | C24 | C17 | 121.5° | 120.9° |
| C24 | C25 | H12 | 120.3° | 120.4° |
| N1 | C2 | N3 | 130.2° | 122.5° |
| C2 | N1 | C6 | 117.5° | 121.2° |
| C2 | N3 | C4 | 110.8° | 120.6° |
| C24 | C17 | C18 | 120.6° | 120.1° |
| C24 | C17 | C16 | 121.1° | 120.1° |
| N1 | C6 | N10 | 117.7° | 120.8° |
| N1 | C6 | C5 | 118.5° | 118.5° |
| N3 | C4 | C5 | 126.4° | 119.1° |
| N3 | C4 | N7 | 127.8° | 134.9° |
| N10 | C6 | C5 | 123.8° | 120.8° |
| C6 | N10 | H2 | 109.5° | 120.0° |
| C6 | N10 | H3 | 109.5° | 120.0° |
| C6 | C5 | C4 | 116.6° | 118.2° |
| C6 | C5 | N9 | 132.7° | 134.6° |
| C18 | C17 | C16 | 118.2° | 119.8° |
| C17 | C18 | C13 | 121.9° | 120.0° |
| C17 | C18 | H8 | 119.0° | 120.0° |
| C17 | C16 | C15 | 120.1° | 119.8° |
| C17 | C16 | H7 | 120.0° | 120.1° |
| C18 | C13 | C12 | 120.3° | 119.9° |
| C18 | C13 | C14 | 119.1° | 120.2° |
| C13 | C18 | H8 | 119.0° | 120.0° |
| C5 | C4 | N7 | 105.8° | 106.0° |
| C4 | C5 | N9 | 110.6° | 107.1° |
| C4 | N7 | C12 | 126.9° | 126.3° |
| C4 | N7 | C8 | 105.8° | 107.4° |
| C5 | N9 | C8 | 103.6° | 109.5° |
| C16 | C15 | C14 | 121.0° | 120.0° |
| C16 | C15 | O19 | 107.5° | 120.0° |
| C15 | C16 | H7 | 120.0° | 120.1° |
| C12 | C13 | C14 | 120.5° | 120.0° |
| C13 | C12 | N7 | 112.8° | 109.5° |
| C13 | C12 | H4 | 108.6° | 109.4° |
| C13 | C12 | H5 | 108.6° | 109.5° |
| C13 | C14 | C15 | 119.6° | 120.2° |
| C13 | C14 | H6 | 120.2° | 119.9° |
| C12 | N7 | C8 | 127.3° | 126.3° |
| N7 | C12 | H4 | 108.7° | 109.5° |
| N7 | C12 | H5 | 108.6° | 109.5° |
| N7 | C8 | N9 | 114.2° | 109.9° |
| N7 | C8 | H1 | 122.9° | 125.0° |
| N9 | C8 | H1 | 122.9° | 125.0° |
| C14 | C15 | O19 | 131.5° | 120.0° |
| C15 | C14 | H6 | 120.2° | 119.9° |
| C15 | O19 | C20 | 120.3° | 117.0° |
| O19 | C20 | C21 | 102.0° | 109.4° |
| O19 | C20 | H9 | 111.3° | 109.4° |
| O19 | C20 | H10 | 111.3° | 109.5° |
| C20 | C21 | F22 | 110.2° | 109.5° |
| C20 | C21 | F23 | 109.8° | 109.5° |
| C21 | C20 | H9 | 111.3° | 109.4° |
| C21 | C20 | H10 | 111.3° | 109.5° |
| C20 | C21 | H11 | 108.4° | 109.5° |
| F22 | C21 | F23 | 105.9° | 109.5° |
| F22 | C21 | H11 | 111.3° | 109.4° |
| F23 | C21 | H11 | 111.3° | 109.4° |
| H2 | N10 | H3 | 109.4° | 120.0° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N27 | C28 | C29 | H14 | 180.0° | 179.7° |
| C28 | N27 | C26 | C25 | 0.1° | 0.0° |
| N27 | C28 | C29 | C24 | 0.2° | 0.5° |
| C28 | N27 | C26 | H13 | 179.9° | 180.0° |
| N27 | C28 | C29 | H15 | 179.7° | 180.0° |
| C26 | N27 | C28 | C29 | 0.1° | 0.3° |
| N27 | C26 | C25 | H13 | 180.0° | 180.0° |
| N27 | C26 | C25 | C24 | 0.1° | 0.0° |
| N27 | C26 | C25 | H12 | 179.9° | 180.0° |
| C26 | N27 | C28 | H14 | 180.0° | 180.0° |
| C28 | C29 | C24 | H15 | 180.0° | 179.4° |
| C28 | C29 | C24 | C25 | 0.2° | 0.5° |
| C28 | C29 | C24 | C17 | 179.4° | 179.7° |
| CL1 | C2 | N1 | N3 | 179.6° | 180.0° |
| CL1 | C2 | N1 | C6 | 179.6° | 180.0° |
| CL1 | C2 | N3 | C4 | 179.6° | 180.0° |
| C26 | C25 | C24 | C29 | 0.1° | 0.2° |
| C26 | C25 | C24 | H12 | 180.0° | 180.0° |
| C26 | C25 | C24 | C17 | 179.2° | 180.0° |
| C29 | C24 | C25 | C17 | 179.2° | 179.8° |
| C29 | C24 | C17 | C18 | 34.7° | 0.3° |
| C29 | C24 | C17 | C16 | 142.1° | 179.2° |
| C29 | C24 | C25 | H12 | 179.9° | 179.7° |
| C24 | C29 | C28 | H14 | 179.8° | 179.7° |
| C25 | C24 | C17 | C18 | 146.2° | 180.0° |
| C25 | C24 | C17 | C16 | 37.0° | 0.6° |
| C24 | C25 | C26 | H13 | 179.9° | 180.0° |
| C25 | C24 | C29 | H15 | 179.7° | 180.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.0° |
| C2 | N1 | C6 | N10 | 178.6° | 180.0° |
| C2 | N1 | C6 | C5 | 0.3° | 0.0° |
| N3 | C2 | N1 | C6 | 0.0° | 0.0° |
| C2 | N3 | C4 | C5 | 0.4° | 0.0° |
| C2 | N3 | C4 | N7 | 179.9° | 180.0° |
| C24 | C17 | C18 | C16 | 177.0° | 179.5° |
| C24 | C17 | C18 | C13 | 175.2° | 179.9° |
| C24 | C17 | C16 | C15 | 176.6° | 179.7° |
| C24 | C17 | C16 | H7 | 3.4° | 0.3° |
| C24 | C17 | C18 | H8 | 4.8° | 0.5° |
| C17 | C24 | C25 | H12 | 0.8° | 0.0° |
| C17 | C24 | C29 | H15 | 0.6° | 0.3° |
| N1 | C6 | N10 | C5 | 178.8° | 180.0° |
| N1 | C6 | C5 | C4 | 0.6° | 0.0° |
| N1 | C6 | C5 | N9 | 179.6° | 180.0° |
| N1 | C6 | N10 | H2 | 0.0° | 0.0° |
| N1 | C6 | N10 | H3 | 120.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.7° | 0.0° |
| N3 | C4 | C5 | N7 | 179.7° | 180.0° |
| N3 | C4 | C5 | N9 | 179.4° | 180.0° |
| N3 | C4 | N7 | C12 | 0.6° | 0.0° |
| N3 | C4 | N7 | C8 | 179.5° | 179.9° |
| N10 | C6 | C5 | C4 | 178.2° | 180.0° |
| N10 | C6 | C5 | N9 | 1.6° | 0.1° |
| C6 | N10 | H2 | H3 | 120.0° | 180.0° |
| C6 | C5 | C4 | N9 | 179.8° | 180.0° |
| C6 | C5 | C4 | N7 | 179.5° | 180.0° |
| C6 | C5 | N9 | C8 | 179.5° | 180.0° |
| C5 | C6 | N10 | H2 | 178.8° | 179.9° |
| C5 | C6 | N10 | H3 | 58.8° | 0.0° |
| C17 | C18 | C13 | H8 | 180.0° | 179.5° |
| C18 | C17 | C16 | C15 | 0.3° | 0.2° |
| C17 | C18 | C13 | C12 | 174.5° | 179.7° |
| C17 | C18 | C13 | C14 | 2.2° | 0.5° |
| C18 | C17 | C16 | H7 | 179.7° | 179.8° |
| C16 | C17 | C18 | C13 | 1.7° | 0.5° |
| C17 | C16 | C15 | H7 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.0° |
| C17 | C16 | C15 | O19 | 179.4° | 180.0° |
| C16 | C17 | C18 | H8 | 178.3° | 180.0° |
| C18 | C13 | C12 | C14 | 176.7° | 179.7° |
| C18 | C13 | C12 | N7 | 90.7° | 90.3° |
| C18 | C13 | C14 | C15 | 1.4° | 0.3° |
| C18 | C13 | C12 | H4 | 148.8° | 149.8° |
| C18 | C13 | C12 | H5 | 29.8° | 29.8° |
| C18 | C13 | C14 | H6 | 178.6° | 179.8° |
| C5 | C4 | N7 | C12 | 179.7° | 180.0° |
| C5 | C4 | N7 | C8 | 0.2° | 0.0° |
| C4 | C5 | N9 | C8 | 0.3° | 0.0° |
| N7 | C4 | C5 | N9 | 0.3° | 0.0° |
| C4 | N7 | C12 | C13 | 64.9° | 85.0° |
| C4 | N7 | C12 | C8 | 179.9° | 180.0° |
| C4 | N7 | C8 | N9 | 0.1° | 0.0° |
| C4 | N7 | C8 | H1 | 180.0° | 180.0° |
| C4 | N7 | C12 | H4 | 174.6° | 155.0° |
| C4 | N7 | C12 | H5 | 55.6° | 35.0° |
| C5 | N9 | C8 | N7 | 0.1° | 0.0° |
| C5 | N9 | C8 | H1 | 179.9° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C16 | C15 | C14 | O19 | 178.6° | 180.0° |
| C16 | C15 | O19 | C20 | 177.7° | 0.0° |
| C16 | C15 | C14 | H6 | 180.0° | 179.9° |
| C13 | C12 | N7 | H4 | 120.5° | 119.9° |
| C13 | C12 | N7 | H5 | 120.5° | 120.1° |
| C13 | C12 | N7 | C8 | 115.0° | 95.0° |
| C12 | C13 | C14 | C15 | 175.4° | 180.0° |
| C13 | C12 | H4 | H5 | 118.5° | 120.0° |
| C12 | C13 | C14 | H6 | 4.6° | 0.1° |
| C12 | C13 | C18 | H8 | 5.5° | 0.2° |
| C14 | C13 | C12 | N7 | 86.1° | 90.0° |
| C13 | C14 | C15 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | O19 | 178.5° | 180.0° |
| C14 | C13 | C12 | H4 | 34.4° | 30.0° |
| C14 | C13 | C12 | H5 | 153.4° | 150.0° |
| C14 | C13 | C18 | H8 | 177.7° | 179.9° |
| C12 | N7 | C8 | N9 | 179.8° | 180.0° |
| C12 | N7 | C8 | H1 | 0.2° | 0.0° |
| N7 | C12 | H4 | H5 | 118.5° | 120.0° |
| N7 | C8 | N9 | H1 | 180.0° | 180.0° |
| C8 | N7 | C12 | H4 | 5.5° | 24.9° |
| C8 | N7 | C12 | H5 | 124.5° | 145.0° |
| C14 | C15 | O19 | C20 | 1.0° | 180.0° |
| C14 | C15 | C16 | H7 | 179.5° | 180.0° |
| C15 | O19 | C20 | C21 | 124.0° | 180.0° |
| O19 | C15 | C14 | H6 | 1.5° | 0.1° |
| O19 | C15 | C16 | H7 | 0.6° | 0.0° |
| C15 | O19 | C20 | H9 | 5.1° | 60.1° |
| C15 | O19 | C20 | H10 | 117.3° | 60.0° |
| O19 | C20 | C21 | H9 | 118.8° | 119.9° |
| O19 | C20 | C21 | H10 | 118.8° | 120.1° |
| O19 | C20 | C21 | F22 | 48.4° | 60.1° |
| O19 | C20 | C21 | F23 | 67.9° | 60.0° |
| O19 | C20 | H9 | H10 | 123.5° | 120.1° |
| O19 | C20 | C21 | H11 | 170.4° | 180.0° |
| C20 | C21 | F22 | F23 | 118.6° | 120.1° |
| C20 | C21 | F22 | H11 | 120.3° | 120.0° |
| C20 | C21 | F23 | H11 | 120.0° | 120.0° |
| C21 | C20 | H9 | H10 | 123.4° | 120.0° |
| F22 | C21 | F23 | H11 | 121.1° | 120.0° |
| F22 | C21 | C20 | H9 | 167.2° | 180.0° |
| F22 | C21 | C20 | H10 | 70.4° | 60.0° |
| F23 | C21 | C20 | H9 | 50.9° | 59.9° |
| F23 | C21 | C20 | H10 | 173.3° | 179.9° |
| H9 | C20 | C21 | H11 | 70.8° | 60.1° |
| H10 | C20 | C21 | H11 | 51.6° | 60.0° |
| H12 | C25 | C26 | H13 | 0.1° | 0.0° |
| H14 | C28 | C29 | H15 | 0.2° | 0.3° |
