7PU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| C29 | C27 | sing | 1.53Å | 1.53Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C27 | C25 | sing | 1.51Å | 1.56Å | |
| C25 | O26 | doub | 1.21Å | 1.19Å | |
| C25 | N24 | sing | 1.35Å | 1.47Å | |
| N24 | C01 | sing | 1.40Å | 1.47Å | |
| C01 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | N07 | sing | 1.40Å | 1.45Å | |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| N07 | C08 | sing | 1.39Å | 1.45Å | |
| C08 | N09 | doub | 1.33Å | 1.32Å | Aromatic |
| C08 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| N09 | C10 | sing | 1.32Å | 1.32Å | Aromatic |
| F22 | C21 | sing | 1.40Å | 1.37Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | N11 | doub | 1.32Å | 1.33Å | Aromatic |
| C12 | N11 | sing | 1.33Å | 1.33Å | Aromatic |
| C12 | N14 | sing | 1.39Å | 1.46Å | |
| C21 | F23 | sing | 1.40Å | 1.37Å | |
| C21 | C19 | sing | 1.51Å | 1.53Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | N14 | sing | 1.40Å | 1.46Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.08Å | 1.08Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| N07 | H17 | sing | 0.97Å | 1.00Å | |
| N14 | H18 | sing | 0.97Å | 1.00Å | |
| N24 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C29 | C27 | 60.1° | 60.0° |
| C29 | C28 | C27 | 59.9° | 60.0° |
| C29 | C28 | H6 | 120.0° | 117.5° |
| C29 | C28 | H7 | 120.0° | 117.5° |
| C28 | C29 | H15 | 120.0° | 117.5° |
| C28 | C29 | H16 | 120.0° | 117.5° |
| C29 | C27 | C28 | 59.9° | 60.0° |
| C29 | C27 | C25 | 121.3° | 117.5° |
| C29 | C27 | H14 | 116.2° | 117.5° |
| C27 | C29 | H15 | 120.0° | 117.5° |
| C27 | C29 | H16 | 120.0° | 117.5° |
| C28 | C27 | C25 | 115.7° | 117.6° |
| C27 | C28 | H6 | 120.0° | 117.5° |
| C27 | C28 | H7 | 120.0° | 117.5° |
| C28 | C27 | H14 | 116.2° | 117.5° |
| C27 | C25 | O26 | 122.5° | 119.9° |
| C27 | C25 | N24 | 116.2° | 120.0° |
| C25 | C27 | H14 | 115.7° | 115.5° |
| O26 | C25 | N24 | 121.3° | 120.0° |
| C25 | N24 | C01 | 126.9° | 120.0° |
| C25 | N24 | H19 | 116.6° | 120.0° |
| N24 | C01 | C06 | 120.9° | 120.0° |
| N24 | C01 | C02 | 119.4° | 120.1° |
| C01 | N24 | H19 | 116.5° | 120.0° |
| C06 | C01 | C02 | 119.7° | 119.9° |
| C01 | C06 | C05 | 120.2° | 119.8° |
| C01 | C06 | H11 | 119.9° | 120.1° |
| C01 | C02 | C03 | 120.5° | 120.1° |
| C01 | C02 | H8 | 119.7° | 119.9° |
| C06 | C05 | N07 | 116.3° | 120.0° |
| C06 | C05 | C04 | 120.5° | 119.9° |
| C05 | C06 | H11 | 119.9° | 120.1° |
| C02 | C03 | C04 | 119.3° | 120.1° |
| C03 | C02 | H8 | 119.8° | 120.0° |
| C02 | C03 | H9 | 120.4° | 120.0° |
| N07 | C05 | C04 | 123.3° | 120.1° |
| C05 | N07 | C08 | 123.8° | 120.0° |
| C05 | N07 | H17 | 118.1° | 120.1° |
| C05 | C04 | C03 | 120.0° | 120.1° |
| C05 | C04 | H10 | 120.0° | 119.9° |
| C04 | C03 | H9 | 120.4° | 119.9° |
| C03 | C04 | H10 | 120.0° | 119.9° |
| N07 | C08 | N09 | 117.3° | 120.5° |
| N07 | C08 | C13 | 121.6° | 120.5° |
| C08 | N07 | H17 | 118.1° | 120.0° |
| N09 | C08 | C13 | 121.1° | 119.0° |
| C08 | N09 | C10 | 120.8° | 120.8° |
| C08 | C13 | C12 | 116.4° | 118.3° |
| C08 | C13 | H2 | 121.8° | 120.9° |
| N09 | C10 | N11 | 120.0° | 121.9° |
| N09 | C10 | H1 | 120.0° | 119.0° |
| F22 | C21 | F23 | 109.3° | 109.5° |
| F22 | C21 | C19 | 110.2° | 109.5° |
| F22 | C21 | H5 | 110.1° | 109.5° |
| C13 | C12 | N11 | 119.5° | 119.1° |
| C13 | C12 | N14 | 121.1° | 120.5° |
| C12 | C13 | H2 | 121.8° | 120.9° |
| C10 | N11 | C12 | 122.3° | 120.9° |
| N11 | C10 | H1 | 120.0° | 119.0° |
| N11 | C12 | N14 | 119.4° | 120.5° |
| C12 | N14 | C15 | 120.8° | 120.1° |
| C12 | N14 | H18 | 119.6° | 120.0° |
| F23 | C21 | C19 | 109.3° | 109.5° |
| F23 | C21 | H5 | 110.1° | 109.4° |
| C21 | C19 | C20 | 120.2° | 119.9° |
| C21 | C19 | C18 | 119.7° | 120.0° |
| C19 | C21 | H5 | 107.9° | 109.4° |
| C20 | C19 | C18 | 120.1° | 120.1° |
| C19 | C20 | C15 | 118.9° | 119.9° |
| C19 | C20 | H4 | 120.5° | 120.1° |
| C19 | C18 | C17 | 121.1° | 120.1° |
| C19 | C18 | H13 | 119.4° | 120.0° |
| C20 | C15 | N14 | 120.2° | 120.1° |
| C20 | C15 | C16 | 121.1° | 119.9° |
| C15 | C20 | H4 | 120.5° | 120.0° |
| C18 | C17 | C16 | 119.0° | 120.1° |
| C18 | C17 | H3 | 120.5° | 119.9° |
| C17 | C18 | H13 | 119.4° | 119.9° |
| N14 | C15 | C16 | 118.7° | 120.0° |
| C15 | N14 | H18 | 119.6° | 119.9° |
| C15 | C16 | C17 | 119.7° | 119.9° |
| C15 | C16 | H12 | 120.1° | 120.1° |
| C16 | C17 | H3 | 120.5° | 120.0° |
| C17 | C16 | H12 | 120.1° | 120.0° |
| H6 | C28 | H7 | 109.4° | 115.5° |
| H15 | C29 | H16 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C29 | C27 | H15 | 109.5° | 107.5° |
| C28 | C29 | C27 | H16 | 109.5° | 107.5° |
| C29 | C28 | C27 | H6 | 109.4° | 107.5° |
| C29 | C28 | C27 | H7 | 109.5° | 107.5° |
| C28 | C29 | C27 | C25 | 103.5° | 107.6° |
| C29 | C28 | H6 | H7 | 144.7° | 145.7° |
| C28 | C29 | C27 | H14 | 106.4° | 107.5° |
| C28 | C29 | H15 | H16 | 144.7° | 145.7° |
| C29 | C27 | C25 | H14 | 150.2° | 145.6° |
| C29 | C27 | C25 | O26 | 39.1° | 68.7° |
| C29 | C27 | C25 | N24 | 143.0° | 111.3° |
| C27 | C29 | H15 | H16 | 144.7° | 145.7° |
| C28 | C27 | C25 | H14 | 140.8° | 145.8° |
| C28 | C27 | C25 | O26 | 29.9° | 0.1° |
| C28 | C27 | C25 | N24 | 148.0° | 180.0° |
| C27 | C28 | H6 | H7 | 144.8° | 145.6° |
| C27 | C25 | O26 | N24 | 177.8° | 179.9° |
| C27 | C25 | N24 | C01 | 177.8° | 171.8° |
| C25 | C27 | C28 | H6 | 137.7° | 0.1° |
| C25 | C27 | C28 | H7 | 3.4° | 145.0° |
| C25 | C27 | C29 | H15 | 6.0° | 0.1° |
| C25 | C27 | C29 | H16 | 147.0° | 145.0° |
| C27 | C25 | N24 | H19 | 2.2° | 8.3° |
| O26 | C25 | N24 | C01 | 0.1° | 8.3° |
| O26 | C25 | C27 | H14 | 170.6° | 145.7° |
| O26 | C25 | N24 | H19 | 179.9° | 171.7° |
| C25 | N24 | C01 | H19 | 180.0° | 180.0° |
| C25 | N24 | C01 | C06 | 2.6° | 30.0° |
| C25 | N24 | C01 | C02 | 175.6° | 149.7° |
| N24 | C25 | C27 | H14 | 7.2° | 34.2° |
| N24 | C01 | C06 | C02 | 178.2° | 179.7° |
| N24 | C01 | C06 | C05 | 178.6° | 179.7° |
| N24 | C01 | C02 | C03 | 179.1° | 179.8° |
| N24 | C01 | C02 | H8 | 0.9° | 0.4° |
| N24 | C01 | C06 | H11 | 1.4° | 0.3° |
| C01 | C06 | C05 | H11 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.9° | 0.1° |
| C01 | C06 | C05 | N07 | 178.8° | 180.0° |
| C01 | C06 | C05 | C04 | 0.6° | 0.0° |
| C06 | C01 | C02 | H8 | 179.1° | 179.9° |
| C06 | C01 | N24 | H19 | 177.4° | 150.0° |
| C02 | C01 | C06 | C05 | 0.4° | 0.0° |
| C01 | C02 | C03 | H8 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.4° | 0.0° |
| C01 | C02 | C03 | H9 | 179.6° | 180.0° |
| C02 | C01 | C06 | H11 | 179.6° | 180.0° |
| C02 | C01 | N24 | H19 | 4.4° | 30.3° |
| C06 | C05 | N07 | C04 | 178.1° | 180.0° |
| C06 | C05 | C04 | C03 | 1.1° | 0.0° |
| C06 | C05 | N07 | C08 | 159.2° | 151.3° |
| C06 | C05 | C04 | H10 | 178.9° | 180.0° |
| C06 | C05 | N07 | H17 | 20.8° | 28.7° |
| C02 | C03 | C04 | C05 | 0.6° | 0.0° |
| C02 | C03 | C04 | H9 | 180.0° | 180.0° |
| C02 | C03 | C04 | H10 | 179.4° | 180.0° |
| N07 | C05 | C04 | C03 | 179.1° | 180.0° |
| C05 | N07 | C08 | H17 | 180.0° | 180.0° |
| C05 | N07 | C08 | N09 | 147.6° | 6.5° |
| C05 | N07 | C08 | C13 | 33.7° | 173.4° |
| N07 | C05 | C04 | H10 | 0.9° | 0.0° |
| N07 | C05 | C06 | H11 | 1.2° | 0.0° |
| C05 | C04 | C03 | H10 | 180.0° | 180.0° |
| C04 | C05 | N07 | C08 | 22.6° | 28.7° |
| C05 | C04 | C03 | H9 | 179.4° | 180.0° |
| C04 | C05 | C06 | H11 | 179.4° | 179.9° |
| C04 | C05 | N07 | H17 | 157.4° | 151.3° |
| C04 | C03 | C02 | H8 | 179.6° | 179.9° |
| N07 | C08 | N09 | C13 | 178.7° | 179.9° |
| N07 | C08 | N09 | C10 | 180.0° | 180.0° |
| N07 | C08 | C13 | C12 | 179.3° | 179.7° |
| N07 | C08 | C13 | H2 | 0.7° | 0.3° |
| N09 | C08 | C13 | C12 | 0.7° | 0.2° |
| C08 | N09 | C10 | N11 | 1.4° | 0.0° |
| C08 | N09 | C10 | H1 | 178.6° | 179.7° |
| N09 | C08 | C13 | H2 | 179.3° | 179.7° |
| N09 | C08 | N07 | H17 | 32.3° | 173.5° |
| C13 | C08 | N09 | C10 | 1.3° | 0.0° |
| C08 | C13 | C12 | H2 | 180.0° | 179.5° |
| C08 | C13 | C12 | N11 | 0.2° | 0.5° |
| C08 | C13 | C12 | N14 | 179.3° | 179.9° |
| C13 | C08 | N07 | H17 | 146.3° | 6.6° |
| N09 | C10 | N11 | H1 | 180.0° | 179.7° |
| N09 | C10 | N11 | C12 | 0.9° | 0.3° |
| F22 | C21 | F23 | C19 | 120.7° | 120.1° |
| F22 | C21 | F23 | H5 | 121.0° | 120.0° |
| F22 | C21 | C19 | H5 | 120.2° | 120.0° |
| F22 | C21 | C19 | C20 | 85.8° | 30.0° |
| F22 | C21 | C19 | C18 | 94.6° | 149.9° |
| C13 | C12 | N11 | C10 | 0.3° | 0.5° |
| C13 | C12 | N11 | N14 | 179.5° | 179.6° |
| C13 | C12 | N14 | C15 | 6.2° | 165.5° |
| C13 | C12 | N14 | H18 | 173.8° | 14.6° |
| C10 | N11 | C12 | N14 | 179.2° | 179.9° |
| N11 | C12 | N14 | C15 | 173.3° | 15.0° |
| C12 | N11 | C10 | H1 | 179.1° | 180.0° |
| N11 | C12 | C13 | H2 | 179.8° | 179.9° |
| N11 | C12 | N14 | H18 | 6.7° | 165.0° |
| C12 | N14 | C15 | C20 | 62.7° | 153.8° |
| C12 | N14 | C15 | H18 | 180.0° | 180.0° |
| C12 | N14 | C15 | C16 | 117.8° | 26.4° |
| N14 | C12 | C13 | H2 | 0.6° | 0.5° |
| F23 | C21 | C19 | H5 | 119.7° | 119.9° |
| F23 | C21 | C19 | C20 | 34.3° | 150.0° |
| F23 | C21 | C19 | C18 | 145.3° | 29.9° |
| C21 | C19 | C20 | C18 | 179.6° | 179.9° |
| C21 | C19 | C20 | C15 | 179.8° | 179.9° |
| C21 | C19 | C18 | C17 | 179.4° | 179.7° |
| C21 | C19 | C20 | H4 | 0.2° | 0.0° |
| C21 | C19 | C18 | H13 | 0.6° | 0.1° |
| C19 | C20 | C15 | H4 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.2° | 0.2° |
| C19 | C20 | C15 | N14 | 179.8° | 180.0° |
| C19 | C20 | C15 | C16 | 0.3° | 0.2° |
| C20 | C19 | C21 | H5 | 154.0° | 90.1° |
| C20 | C19 | C18 | H13 | 179.8° | 180.0° |
| C18 | C19 | C20 | C15 | 0.2° | 0.0° |
| C19 | C18 | C17 | H13 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 0.5° | 0.2° |
| C19 | C18 | C17 | H3 | 179.5° | 179.8° |
| C18 | C19 | C20 | H4 | 179.8° | 179.9° |
| C18 | C19 | C21 | H5 | 25.6° | 90.0° |
| C20 | C15 | N14 | C16 | 179.5° | 179.8° |
| C20 | C15 | C16 | C17 | 0.0° | 0.2° |
| C20 | C15 | C16 | H12 | 180.0° | 179.8° |
| C20 | C15 | N14 | H18 | 117.3° | 26.3° |
| C18 | C17 | C16 | C15 | 0.3° | 0.0° |
| C18 | C17 | C16 | H3 | 180.0° | 179.9° |
| C18 | C17 | C16 | H12 | 179.7° | 180.0° |
| N14 | C15 | C16 | C17 | 179.5° | 180.0° |
| N14 | C15 | C20 | H4 | 0.2° | 0.1° |
| N14 | C15 | C16 | H12 | 0.4° | 0.0° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | H3 | 179.6° | 179.9° |
| C16 | C15 | C20 | H4 | 179.7° | 179.8° |
| C16 | C15 | N14 | H18 | 62.2° | 153.6° |
| C16 | C17 | C18 | H13 | 179.5° | 180.0° |
| H3 | C17 | C16 | H12 | 0.4° | 0.0° |
| H3 | C17 | C18 | H13 | 0.5° | 0.1° |
| H6 | C28 | C27 | H14 | 2.9° | 145.0° |
| H6 | C28 | C29 | H15 | 141.0° | 0.0° |
| H6 | C28 | C29 | H16 | 0.0° | 145.0° |
| H7 | C28 | C27 | H14 | 144.0° | 0.1° |
| H7 | C28 | C29 | H15 | 0.0° | 145.0° |
| H7 | C28 | C29 | H16 | 141.0° | 0.0° |
| H8 | C02 | C03 | H9 | 0.3° | 0.1° |
| H9 | C03 | C04 | H10 | 0.6° | 0.0° |
| H14 | C27 | C29 | H15 | 144.1° | 145.0° |
| H14 | C27 | C29 | H16 | 3.1° | 0.1° |






