YJR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C4 | sing | 1.48Å | 1.49Å | |
| C7 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| F16 | C6 | sing | 1.35Å | 1.32Å | |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C13 | sing | 1.51Å | 1.54Å | |
| C2 | F15 | sing | 1.35Å | 1.33Å | |
| C13 | N14 | sing | 1.47Å | 1.46Å | |
| N14 | C17 | sing | 1.35Å | 1.35Å | |
| O19 | C17 | doub | 1.22Å | 1.24Å | |
| C17 | C18 | sing | 1.48Å | 1.47Å | |
| C18 | N20 | doub | 1.32Å | 1.27Å | |
| C18 | C24 | sing | 1.47Å | 1.47Å | |
| O25 | C24 | doub | 1.22Å | 1.23Å | |
| N20 | N21 | sing | 1.28Å | 1.36Å | |
| C24 | C23 | sing | 1.42Å | 1.47Å | |
| N21 | C26 | sing | 1.40Å | 1.36Å | |
| N21 | C22 | sing | 1.36Å | 1.33Å | |
| C23 | C22 | doub | 1.35Å | 1.35Å | |
| C26 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C32 | sing | 1.39Å | 1.41Å | Aromatic |
| C28 | N29 | sing | 1.32Å | 1.35Å | Aromatic |
| C22 | C27 | sing | 1.51Å | 1.52Å | |
| C32 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| N29 | C30 | doub | 1.32Å | 1.36Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C27 | H7 | sing | 1.09Å | 1.10Å | |
| C27 | H8 | sing | 1.09Å | 1.10Å | |
| C27 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| C30 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| N14 | H16 | sing | 0.97Å | 1.00Å | |
| C31 | H17 | sing | 1.08Å | 1.08Å | |
| C32 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 119.9° | 120.1° |
| C9 | C8 | C7 | 120.6° | 119.8° |
| C9 | C8 | H13 | 119.7° | 120.1° |
| C8 | C9 | H14 | 120.1° | 120.0° |
| C9 | C10 | C11 | 120.2° | 120.2° |
| C10 | C9 | H14 | 120.1° | 119.9° |
| C9 | C10 | H15 | 119.9° | 119.9° |
| C8 | C7 | C4 | 119.7° | 120.1° |
| C8 | C7 | C12 | 119.5° | 119.8° |
| C7 | C8 | H13 | 119.7° | 120.1° |
| C10 | C11 | C12 | 119.8° | 120.1° |
| C10 | C11 | H2 | 120.1° | 119.9° |
| C11 | C10 | H15 | 119.9° | 119.9° |
| C4 | C7 | C12 | 120.9° | 120.1° |
| C7 | C4 | C5 | 120.4° | 120.1° |
| C7 | C4 | C3 | 120.9° | 120.1° |
| C7 | C12 | C11 | 120.2° | 119.8° |
| C7 | C12 | H3 | 119.9° | 120.1° |
| C12 | C11 | H2 | 120.1° | 120.0° |
| C11 | C12 | H3 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.4° | 119.9° |
| C5 | C4 | C3 | 118.7° | 119.8° |
| C4 | C5 | H12 | 119.8° | 120.1° |
| C5 | C6 | F16 | 118.3° | 119.9° |
| C5 | C6 | C1 | 121.5° | 120.1° |
| C6 | C5 | H12 | 119.8° | 120.0° |
| F16 | C6 | C1 | 120.2° | 120.0° |
| C4 | C3 | C2 | 120.9° | 119.9° |
| C4 | C3 | H1 | 119.5° | 120.1° |
| C6 | C1 | C2 | 118.1° | 120.2° |
| C6 | C1 | C13 | 118.9° | 119.9° |
| C3 | C2 | C1 | 120.3° | 120.1° |
| C3 | C2 | F15 | 118.2° | 119.9° |
| C2 | C3 | H1 | 119.5° | 120.0° |
| C2 | C1 | C13 | 122.9° | 119.9° |
| C1 | C2 | F15 | 121.5° | 120.0° |
| C1 | C13 | N14 | 112.8° | 109.5° |
| C1 | C13 | H4 | 108.6° | 109.5° |
| C1 | C13 | H5 | 108.6° | 109.5° |
| C13 | N14 | C17 | 122.3° | 120.0° |
| N14 | C13 | H4 | 108.7° | 109.5° |
| N14 | C13 | H5 | 108.6° | 109.4° |
| C13 | N14 | H16 | 118.8° | 120.0° |
| N14 | C17 | O19 | 125.7° | 120.0° |
| N14 | C17 | C18 | 115.0° | 120.0° |
| C17 | N14 | H16 | 118.8° | 120.0° |
| O19 | C17 | C18 | 119.3° | 120.0° |
| C17 | C18 | N20 | 118.3° | 120.7° |
| C17 | C18 | C24 | 123.5° | 120.6° |
| N20 | C18 | C24 | 118.1° | 118.7° |
| C18 | N20 | N21 | 122.6° | 122.1° |
| C18 | C24 | O25 | 122.1° | 121.4° |
| C18 | C24 | C23 | 116.6° | 117.2° |
| O25 | C24 | C23 | 121.2° | 121.4° |
| N20 | N21 | C26 | 111.4° | 118.4° |
| N20 | N21 | C22 | 123.7° | 123.3° |
| C24 | C23 | C22 | 119.0° | 117.8° |
| C24 | C23 | H6 | 120.5° | 121.1° |
| C26 | N21 | C22 | 124.8° | 118.3° |
| N21 | C26 | C28 | 119.6° | 120.5° |
| N21 | C26 | C32 | 121.0° | 120.5° |
| N21 | C22 | C23 | 119.0° | 120.8° |
| N21 | C22 | C27 | 121.8° | 119.6° |
| C23 | C22 | C27 | 119.2° | 119.6° |
| C22 | C23 | H6 | 120.5° | 121.1° |
| C28 | C26 | C32 | 119.4° | 119.0° |
| C26 | C28 | N29 | 120.0° | 120.6° |
| C26 | C28 | H10 | 120.0° | 119.7° |
| C26 | C32 | C31 | 119.7° | 118.4° |
| C26 | C32 | H18 | 120.2° | 120.9° |
| C28 | N29 | C30 | 121.6° | 121.8° |
| N29 | C28 | H10 | 120.0° | 119.7° |
| C22 | C27 | H7 | 109.5° | 109.5° |
| C22 | C27 | H8 | 109.5° | 109.5° |
| C22 | C27 | H9 | 109.5° | 109.5° |
| C32 | C31 | C30 | 118.5° | 119.3° |
| C32 | C31 | H17 | 120.7° | 120.4° |
| C31 | C32 | H18 | 120.2° | 120.8° |
| N29 | C30 | C31 | 120.9° | 120.9° |
| N29 | C30 | H11 | 119.6° | 119.5° |
| C31 | C30 | H11 | 119.6° | 119.6° |
| C30 | C31 | H17 | 120.8° | 120.3° |
| H4 | C13 | H5 | 109.5° | 109.4° |
| H7 | C27 | H8 | 109.5° | 109.5° |
| H7 | C27 | H9 | 109.5° | 109.4° |
| H8 | C27 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H14 | 180.0° | 179.8° |
| C9 | C8 | C7 | H13 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.5° |
| C9 | C8 | C7 | C4 | 179.9° | 180.0° |
| C9 | C8 | C7 | C12 | 0.5° | 0.1° |
| C8 | C9 | C10 | H15 | 179.7° | 179.9° |
| C10 | C9 | C8 | C7 | 0.3° | 0.3° |
| C9 | C10 | C11 | H15 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 0.4° | 0.4° |
| C9 | C10 | C11 | H2 | 179.6° | 179.7° |
| C10 | C9 | C8 | H13 | 179.6° | 179.8° |
| C8 | C7 | C4 | C12 | 179.6° | 179.9° |
| C8 | C7 | C12 | C11 | 0.6° | 0.0° |
| C8 | C7 | C4 | C5 | 43.8° | 180.0° |
| C8 | C7 | C4 | C3 | 135.9° | 0.1° |
| C8 | C7 | C12 | H3 | 179.5° | 180.0° |
| C7 | C8 | C9 | H14 | 179.6° | 180.0° |
| C10 | C11 | C12 | C7 | 0.5° | 0.2° |
| C10 | C11 | C12 | H2 | 180.0° | 179.8° |
| C10 | C11 | C12 | H3 | 179.5° | 179.8° |
| C11 | C10 | C9 | H14 | 179.7° | 179.8° |
| C4 | C7 | C12 | C11 | 179.8° | 180.0° |
| C7 | C4 | C5 | C3 | 179.7° | 180.0° |
| C7 | C4 | C5 | C6 | 180.0° | 179.7° |
| C7 | C4 | C3 | C2 | 180.0° | 180.0° |
| C7 | C4 | C3 | H1 | 0.1° | 0.0° |
| C4 | C7 | C12 | H3 | 0.2° | 0.1° |
| C7 | C4 | C5 | H12 | 0.0° | 0.0° |
| C4 | C7 | C8 | H13 | 0.1° | 0.1° |
| C7 | C12 | C11 | H3 | 180.0° | 180.0° |
| C12 | C7 | C4 | C5 | 135.8° | 0.0° |
| C12 | C7 | C4 | C3 | 44.5° | 180.0° |
| C7 | C12 | C11 | H2 | 179.4° | 180.0° |
| C12 | C7 | C8 | H13 | 179.5° | 180.0° |
| C12 | C11 | C10 | H15 | 179.6° | 180.0° |
| C4 | C5 | C6 | H12 | 180.0° | 179.7° |
| C4 | C5 | C6 | F16 | 179.6° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.5° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H1 | 179.8° | 180.0° |
| C5 | C6 | F16 | C1 | 179.9° | 179.5° |
| C6 | C5 | C4 | C3 | 0.3° | 0.3° |
| C5 | C6 | C1 | C2 | 0.3° | 0.5° |
| C5 | C6 | C1 | C13 | 179.9° | 179.7° |
| F16 | C6 | C1 | C2 | 179.6° | 180.0° |
| F16 | C6 | C1 | C13 | 0.2° | 0.2° |
| F16 | C6 | C5 | H12 | 0.4° | 0.2° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C4 | C3 | C2 | F15 | 179.5° | 180.0° |
| C3 | C4 | C5 | H12 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.2° |
| C6 | C1 | C2 | C13 | 179.8° | 179.8° |
| C6 | C1 | C2 | F15 | 179.6° | 179.7° |
| C6 | C1 | C13 | N14 | 122.1° | 89.8° |
| C6 | C1 | C13 | H4 | 1.6° | 30.3° |
| C6 | C1 | C13 | H5 | 117.4° | 150.2° |
| C1 | C6 | C5 | H12 | 179.7° | 179.7° |
| C3 | C2 | C1 | F15 | 179.2° | 179.9° |
| C3 | C2 | C1 | C13 | 179.9° | 179.9° |
| C2 | C1 | C13 | N14 | 57.7° | 90.0° |
| C1 | C2 | C3 | H1 | 179.7° | 180.0° |
| C2 | C1 | C13 | H4 | 178.2° | 150.0° |
| C2 | C1 | C13 | H5 | 62.8° | 30.0° |
| C13 | C1 | C2 | F15 | 0.7° | 0.0° |
| C1 | C13 | N14 | H4 | 120.5° | 120.1° |
| C1 | C13 | N14 | H5 | 120.5° | 120.0° |
| C1 | C13 | N14 | C17 | 94.4° | 180.0° |
| C1 | C13 | H4 | H5 | 118.5° | 120.0° |
| C1 | C13 | N14 | H16 | 85.6° | 0.0° |
| F15 | C2 | C3 | H1 | 0.5° | 0.0° |
| C13 | N14 | C17 | H16 | 180.0° | 180.0° |
| C13 | N14 | C17 | O19 | 1.2° | 0.0° |
| C13 | N14 | C17 | C18 | 178.4° | 180.0° |
| N14 | C13 | H4 | H5 | 118.5° | 119.9° |
| N14 | C17 | O19 | C18 | 179.5° | 180.0° |
| N14 | C17 | C18 | N20 | 173.4° | 0.0° |
| N14 | C17 | C18 | C24 | 4.8° | 179.7° |
| C17 | N14 | C13 | H4 | 26.1° | 59.9° |
| C17 | N14 | C13 | H5 | 145.1° | 60.0° |
| O19 | C17 | C18 | N20 | 6.2° | 180.0° |
| O19 | C17 | C18 | C24 | 175.6° | 0.3° |
| O19 | C17 | N14 | H16 | 178.8° | 180.0° |
| C17 | C18 | N20 | C24 | 178.3° | 179.7° |
| C17 | C18 | C24 | O25 | 5.8° | 0.1° |
| C17 | C18 | N20 | N21 | 179.1° | 179.9° |
| C17 | C18 | C24 | C23 | 173.7° | 180.0° |
| C18 | C17 | N14 | H16 | 1.6° | 0.0° |
| N20 | C18 | C24 | O25 | 172.4° | 179.8° |
| N20 | C18 | C24 | C23 | 8.1° | 0.3° |
| C18 | N20 | N21 | C26 | 171.9° | 180.0° |
| C18 | N20 | N21 | C22 | 7.9° | 0.0° |
| C18 | C24 | O25 | C23 | 179.5° | 179.9° |
| C24 | C18 | N20 | N21 | 0.8° | 0.3° |
| C18 | C24 | C23 | C22 | 7.6° | 0.1° |
| C18 | C24 | C23 | H6 | 172.4° | 180.0° |
| O25 | C24 | C23 | C22 | 172.9° | 180.0° |
| O25 | C24 | C23 | H6 | 7.1° | 0.0° |
| N20 | N21 | C26 | C22 | 179.8° | 180.0° |
| N20 | N21 | C22 | C23 | 8.2° | 0.2° |
| N20 | N21 | C26 | C28 | 81.5° | 55.2° |
| N20 | N21 | C26 | C32 | 97.1° | 124.5° |
| N20 | N21 | C22 | C27 | 171.3° | 180.0° |
| C24 | C23 | C22 | N21 | 0.1° | 0.2° |
| C24 | C23 | C22 | H6 | 180.0° | 180.0° |
| C24 | C23 | C22 | C27 | 179.4° | 180.0° |
| C26 | N21 | C22 | C23 | 171.6° | 179.8° |
| N21 | C26 | C28 | C32 | 178.6° | 179.7° |
| N21 | C26 | C28 | N29 | 179.6° | 179.7° |
| C26 | N21 | C22 | C27 | 8.9° | 0.0° |
| N21 | C26 | C32 | C31 | 179.2° | 179.7° |
| N21 | C26 | C28 | H10 | 0.4° | 0.2° |
| N21 | C26 | C32 | H18 | 0.8° | 0.3° |
| N21 | C22 | C23 | C27 | 179.5° | 179.8° |
| C22 | N21 | C26 | C28 | 98.7° | 124.8° |
| C22 | N21 | C26 | C32 | 82.6° | 55.5° |
| N21 | C22 | C23 | H6 | 179.9° | 179.8° |
| N21 | C22 | C27 | H7 | 180.0° | 174.8° |
| N21 | C22 | C27 | H8 | 60.0° | 65.1° |
| N21 | C22 | C27 | H9 | 60.0° | 54.9° |
| C23 | C22 | C27 | H7 | 0.5° | 5.3° |
| C23 | C22 | C27 | H8 | 119.5° | 114.7° |
| C23 | C22 | C27 | H9 | 120.5° | 125.3° |
| C26 | C28 | N29 | H10 | 180.0° | 179.9° |
| C28 | C26 | C32 | C31 | 0.6° | 0.0° |
| C26 | C28 | N29 | C30 | 1.5° | 0.0° |
| C28 | C26 | C32 | H18 | 179.4° | 180.0° |
| C32 | C26 | C28 | N29 | 1.0° | 0.0° |
| C26 | C32 | C31 | H18 | 180.0° | 180.0° |
| C26 | C32 | C31 | C30 | 0.6° | 0.1° |
| C32 | C26 | C28 | H10 | 179.0° | 179.9° |
| C26 | C32 | C31 | H17 | 179.4° | 180.0° |
| C28 | N29 | C30 | C31 | 1.6° | 0.0° |
| C28 | N29 | C30 | H11 | 178.5° | 180.0° |
| C27 | C22 | C23 | H6 | 0.6° | 0.0° |
| C22 | C27 | H7 | H8 | 120.0° | 120.0° |
| C22 | C27 | H7 | H9 | 120.0° | 120.0° |
| C22 | C27 | H8 | H9 | 120.0° | 120.0° |
| C32 | C31 | C30 | N29 | 1.1° | 0.1° |
| C32 | C31 | C30 | H17 | 180.0° | 179.9° |
| C32 | C31 | C30 | H11 | 178.9° | 180.0° |
| N29 | C30 | C31 | H11 | 180.0° | 179.9° |
| C30 | N29 | C28 | H10 | 178.5° | 179.9° |
| N29 | C30 | C31 | H17 | 178.9° | 180.0° |
| C30 | C31 | C32 | H18 | 179.4° | 180.0° |
| H2 | C11 | C12 | H3 | 0.5° | 0.0° |
| H2 | C11 | C10 | H15 | 0.4° | 0.2° |
| H4 | C13 | N14 | H16 | 153.9° | 120.0° |
| H5 | C13 | N14 | H16 | 34.9° | 120.0° |
| H7 | C27 | H8 | H9 | 120.0° | 120.0° |
| H11 | C30 | C31 | H17 | 1.1° | 0.1° |
| H13 | C8 | C9 | H14 | 0.4° | 0.0° |
| H14 | C9 | C10 | H15 | 0.4° | 0.2° |
| H17 | C31 | C32 | H18 | 0.6° | 0.1° |
