R7K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C12 | doub | 1.22Å | 1.23Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.51Å | 1.39Å | |
| C1 | N11 | sing | 1.47Å | 1.47Å | |
| O27 | C19 | sing | 1.35Å | 1.36Å | |
| O35 | C34 | sing | 1.43Å | 1.43Å | |
| C3 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | N11 | sing | 1.35Å | 1.34Å | |
| C12 | C14 | sing | 1.47Å | 1.39Å | |
| C34 | C28 | sing | 1.51Å | 1.39Å | |
| C6 | F9 | sing | 1.35Å | 1.36Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C14 | doub | 1.40Å | 1.39Å | |
| C19 | C18 | sing | 1.47Å | 1.41Å | |
| C14 | C15 | sing | 1.46Å | 1.39Å | |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | F10 | sing | 1.35Å | 1.35Å | |
| C28 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | O33 | doub | 1.22Å | 1.23Å | |
| C15 | N26 | sing | 1.34Å | 1.34Å | |
| C29 | C30 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | N26 | sing | 1.38Å | 1.34Å | |
| C17 | N31 | doub | 1.33Å | 1.34Å | Aromatic |
| N26 | O32 | sing | 1.42Å | 1.36Å | |
| C30 | N31 | sing | 1.32Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C29 | H6 | sing | 1.08Å | 1.08Å | |
| C30 | H7 | sing | 1.08Å | 1.08Å | |
| C34 | H8 | sing | 1.09Å | 1.10Å | |
| C34 | H9 | sing | 1.09Å | 1.10Å | |
| N11 | H10 | sing | 0.97Å | 1.00Å | |
| O27 | H11 | sing | 0.97Å | 0.95Å | |
| O32 | H12 | sing | 0.97Å | 0.95Å | |
| O35 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C12 | N11 | 123.6° | 120.0° |
| O13 | C12 | C14 | 120.6° | 120.0° |
| C5 | C4 | C3 | 120.0° | 120.1° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | H3 | 120.0° | 120.0° |
| C4 | C5 | H4 | 120.0° | 120.0° |
| C4 | C3 | C1 | 119.8° | 120.0° |
| C4 | C3 | C8 | 120.0° | 120.0° |
| C3 | C4 | H3 | 120.0° | 119.9° |
| C5 | C6 | F9 | 119.8° | 120.0° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C6 | C5 | H4 | 120.0° | 120.0° |
| C3 | C1 | N11 | 110.6° | 109.5° |
| C1 | C3 | C8 | 120.1° | 120.0° |
| C3 | C1 | H1 | 109.2° | 109.5° |
| C3 | C1 | H2 | 109.2° | 109.5° |
| C1 | N11 | C12 | 121.5° | 120.0° |
| N11 | C1 | H1 | 109.2° | 109.4° |
| N11 | C1 | H2 | 109.2° | 109.5° |
| C1 | N11 | H10 | 119.3° | 120.0° |
| O27 | C19 | C14 | 115.9° | 121.0° |
| O27 | C19 | C18 | 122.4° | 120.9° |
| C19 | O27 | H11 | 109.5° | 114.0° |
| O35 | C34 | C28 | 109.4° | 109.5° |
| O35 | C34 | H8 | 109.5° | 109.5° |
| O35 | C34 | H9 | 109.5° | 109.5° |
| C34 | O35 | H13 | 109.5° | 114.0° |
| C3 | C8 | C7 | 120.0° | 120.0° |
| C3 | C8 | F10 | 119.9° | 120.0° |
| N11 | C12 | C14 | 115.8° | 120.0° |
| C12 | N11 | H10 | 119.2° | 120.0° |
| C12 | C14 | C19 | 119.5° | 120.5° |
| C12 | C14 | C15 | 121.6° | 120.6° |
| C34 | C28 | C18 | 124.9° | 121.0° |
| C34 | C28 | C29 | 115.7° | 121.0° |
| C28 | C34 | H8 | 109.5° | 109.4° |
| C28 | C34 | H9 | 109.5° | 109.5° |
| F9 | C6 | C7 | 120.2° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C6 | C7 | H5 | 120.0° | 120.0° |
| C14 | C19 | C18 | 121.8° | 118.1° |
| C19 | C14 | C15 | 118.9° | 118.9° |
| C19 | C18 | C28 | 126.2° | 120.8° |
| C19 | C18 | C17 | 115.7° | 119.8° |
| C14 | C15 | O33 | 121.0° | 119.5° |
| C14 | C15 | N26 | 119.6° | 121.0° |
| C7 | C8 | F10 | 120.1° | 120.1° |
| C8 | C7 | H5 | 120.0° | 120.0° |
| C18 | C28 | C29 | 119.5° | 118.1° |
| C28 | C18 | C17 | 118.1° | 119.5° |
| C28 | C29 | C30 | 121.0° | 119.4° |
| C28 | C29 | H6 | 119.5° | 120.3° |
| C18 | C17 | N26 | 121.7° | 120.3° |
| C18 | C17 | N31 | 121.6° | 119.7° |
| O33 | C15 | N26 | 119.4° | 119.5° |
| C15 | N26 | C17 | 122.3° | 121.9° |
| C15 | N26 | O32 | 119.5° | 119.1° |
| C29 | C30 | N31 | 118.7° | 121.6° |
| C30 | C29 | H6 | 119.5° | 120.3° |
| C29 | C30 | H7 | 120.6° | 119.2° |
| N26 | C17 | N31 | 116.7° | 120.0° |
| C17 | N26 | O32 | 118.3° | 119.1° |
| C17 | N31 | C30 | 121.2° | 121.8° |
| N26 | O32 | H12 | 109.5° | 114.1° |
| N31 | C30 | H7 | 120.7° | 119.2° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H8 | C34 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C12 | N11 | C1 | 0.2° | 5.0° |
| O13 | C12 | N11 | C14 | 179.8° | 179.9° |
| O13 | C12 | C14 | C19 | 7.7° | 6.6° |
| O13 | C12 | C14 | C15 | 172.2° | 173.1° |
| O13 | C12 | N11 | H10 | 179.8° | 175.1° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C1 | 179.9° | 180.0° |
| C5 | C4 | C3 | C8 | 0.2° | 0.2° |
| C4 | C5 | C6 | F9 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | C3 | C1 | C8 | 179.6° | 179.8° |
| C4 | C3 | C1 | N11 | 133.6° | 99.7° |
| C4 | C3 | C8 | C7 | 0.2° | 0.5° |
| C4 | C3 | C8 | F10 | 180.0° | 179.7° |
| C4 | C3 | C1 | H1 | 13.4° | 20.2° |
| C4 | C3 | C1 | H2 | 106.2° | 140.2° |
| C3 | C4 | C5 | H4 | 179.8° | 180.0° |
| C5 | C6 | F9 | C7 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.2° |
| C6 | C5 | C4 | H3 | 179.8° | 179.9° |
| C5 | C6 | C7 | H5 | 179.9° | 180.0° |
| C3 | C1 | N11 | H1 | 120.2° | 120.0° |
| C3 | C1 | N11 | H2 | 120.2° | 120.1° |
| C3 | C1 | N11 | C12 | 120.3° | 180.0° |
| C1 | C3 | C8 | C7 | 179.9° | 179.7° |
| C1 | C3 | C8 | F10 | 0.4° | 0.0° |
| C3 | C1 | H1 | H2 | 119.5° | 120.1° |
| C1 | C3 | C4 | H3 | 0.1° | 0.0° |
| C3 | C1 | N11 | H10 | 59.7° | 0.1° |
| N11 | C1 | C3 | C8 | 46.8° | 80.1° |
| C1 | N11 | C12 | H10 | 180.0° | 180.0° |
| C1 | N11 | C12 | C14 | 180.0° | 174.9° |
| N11 | C1 | H1 | H2 | 119.5° | 120.0° |
| O27 | C19 | C14 | C12 | 0.2° | 0.0° |
| O27 | C19 | C14 | C18 | 179.8° | 179.9° |
| O27 | C19 | C14 | C15 | 179.9° | 179.7° |
| O27 | C19 | C18 | C28 | 0.2° | 0.3° |
| O27 | C19 | C18 | C17 | 179.9° | 180.0° |
| O35 | C34 | C28 | H8 | 120.0° | 120.0° |
| O35 | C34 | C28 | H9 | 120.0° | 120.0° |
| O35 | C34 | C28 | C18 | 83.1° | 180.0° |
| O35 | C34 | C28 | C29 | 97.0° | 0.0° |
| O35 | C34 | H8 | H9 | 120.0° | 120.0° |
| C3 | C8 | C7 | C6 | 0.1° | 0.5° |
| C3 | C8 | C7 | F10 | 179.8° | 179.8° |
| C8 | C3 | C1 | H1 | 167.0° | 160.0° |
| C8 | C3 | C1 | H2 | 73.4° | 40.0° |
| C8 | C3 | C4 | H3 | 179.8° | 179.8° |
| C3 | C8 | C7 | H5 | 179.8° | 179.7° |
| N11 | C12 | C14 | C19 | 172.5° | 173.3° |
| N11 | C12 | C14 | C15 | 7.6° | 7.0° |
| C12 | N11 | C1 | H1 | 0.1° | 60.0° |
| C12 | N11 | C1 | H2 | 119.5° | 60.0° |
| C12 | C14 | C19 | C15 | 179.9° | 179.7° |
| C12 | C14 | C19 | C18 | 180.0° | 179.9° |
| C12 | C14 | C15 | O33 | 0.1° | 0.1° |
| C12 | C14 | C15 | N26 | 179.9° | 179.9° |
| C14 | C12 | N11 | H10 | 0.0° | 5.0° |
| C34 | C28 | C18 | C19 | 0.2° | 0.2° |
| C34 | C28 | C18 | C29 | 179.9° | 180.0° |
| C34 | C28 | C18 | C17 | 179.9° | 180.0° |
| C34 | C28 | C29 | C30 | 179.9° | 180.0° |
| C34 | C28 | C29 | H6 | 0.1° | 0.0° |
| C28 | C34 | H8 | H9 | 120.0° | 120.0° |
| C28 | C34 | O35 | H13 | 180.0° | 180.0° |
| F9 | C6 | C7 | C8 | 180.0° | 179.8° |
| F9 | C6 | C5 | H4 | 0.0° | 0.0° |
| F9 | C6 | C7 | H5 | 0.0° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 179.8° |
| C6 | C7 | C8 | F10 | 179.9° | 179.7° |
| C7 | C6 | C5 | H4 | 179.9° | 180.0° |
| C14 | C19 | C18 | C28 | 180.0° | 179.8° |
| C14 | C19 | C18 | C17 | 0.1° | 0.1° |
| C19 | C14 | C15 | O33 | 179.9° | 179.8° |
| C19 | C14 | C15 | N26 | 0.0° | 0.2° |
| C14 | C19 | O27 | H11 | 3.7° | 5.6° |
| C18 | C19 | C14 | C15 | 0.1° | 0.2° |
| C19 | C18 | C28 | C17 | 179.9° | 179.7° |
| C19 | C18 | C28 | C29 | 180.0° | 179.7° |
| C19 | C18 | C17 | N26 | 0.0° | 0.3° |
| C19 | C18 | C17 | N31 | 179.9° | 180.0° |
| C18 | C19 | O27 | H11 | 176.5° | 174.5° |
| C14 | C15 | O33 | N26 | 179.9° | 180.0° |
| C14 | C15 | N26 | C17 | 0.1° | 0.0° |
| C14 | C15 | N26 | O32 | 180.0° | 180.0° |
| F10 | C8 | C7 | H5 | 0.1° | 0.1° |
| C18 | C28 | C29 | C30 | 0.0° | 0.0° |
| C28 | C18 | C17 | N26 | 180.0° | 180.0° |
| C28 | C18 | C17 | N31 | 0.0° | 0.3° |
| C18 | C28 | C29 | H6 | 180.0° | 180.0° |
| C18 | C28 | C34 | H8 | 36.9° | 60.0° |
| C18 | C28 | C34 | H9 | 156.9° | 60.0° |
| C29 | C28 | C18 | C17 | 0.0° | 0.0° |
| C28 | C29 | C30 | H6 | 180.0° | 180.0° |
| C28 | C29 | C30 | N31 | 0.1° | 0.3° |
| C28 | C29 | C30 | H7 | 179.9° | 180.0° |
| C29 | C28 | C34 | H8 | 143.0° | 120.0° |
| C29 | C28 | C34 | H9 | 23.0° | 120.0° |
| C18 | C17 | N26 | C15 | 0.1° | 0.3° |
| C18 | C17 | N26 | N31 | 179.9° | 179.7° |
| C18 | C17 | N26 | O32 | 180.0° | 179.7° |
| C18 | C17 | N31 | C30 | 0.1° | 0.5° |
| O33 | C15 | N26 | C17 | 180.0° | 180.0° |
| O33 | C15 | N26 | O32 | 0.0° | 0.0° |
| C15 | N26 | C17 | O32 | 180.0° | 180.0° |
| C15 | N26 | C17 | N31 | 180.0° | 180.0° |
| C15 | N26 | O32 | H12 | 0.0° | 0.0° |
| C29 | C30 | N31 | C17 | 0.1° | 0.5° |
| C29 | C30 | N31 | H7 | 180.0° | 179.7° |
| N26 | C17 | N31 | C30 | 180.0° | 179.8° |
| C17 | N26 | O32 | H12 | 179.9° | 180.0° |
| N31 | C17 | N26 | O32 | 0.0° | 0.0° |
| C17 | N31 | C30 | H7 | 179.9° | 179.8° |
| N31 | C30 | C29 | H6 | 180.0° | 179.7° |
| H1 | C1 | N11 | H10 | 179.9° | 120.1° |
| H2 | C1 | N11 | H10 | 60.5° | 120.0° |
| H3 | C4 | C5 | H4 | 0.2° | 0.0° |
| H6 | C29 | C30 | H7 | 0.0° | 0.0° |
| H8 | C34 | O35 | H13 | 60.0° | 60.0° |
| H9 | C34 | O35 | H13 | 60.0° | 60.0° |
