J88
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N2 | sing | 1.42Å | 1.42Å | |
| N2 | C3 | doub | 1.30Å | 1.31Å | |
| C3 | C4 | sing | 1.49Å | 1.47Å | |
| C3 | C24 | sing | 1.48Å | 1.49Å | |
| C4 | O5 | doub | 1.22Å | 1.21Å | |
| C4 | N6 | sing | 1.34Å | 1.34Å | |
| N6 | C7 | sing | 1.47Å | 1.46Å | |
| N6 | C19 | sing | 1.39Å | 1.39Å | |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | F11 | sing | 1.35Å | 1.34Å | |
| C10 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | O15 | sing | 1.43Å | 1.44Å | |
| O15 | C16 | sing | 1.43Å | 1.44Å | |
| C16 | O17 | sing | 1.43Å | 1.44Å | |
| O17 | C18 | sing | 1.36Å | 1.37Å | |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.40Å | 1.42Å | Aromatic |
| C23 | C25 | sing | 1.48Å | 1.49Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | N2 | C3 | 119.4° | 120.0° |
| N2 | O1 | HO1 | 109.5° | 114.0° |
| N2 | C3 | C4 | 123.6° | 127.6° |
| N2 | C3 | C24 | 130.9° | 127.6° |
| C4 | C3 | C24 | 105.4° | 104.8° |
| C3 | C4 | O5 | 123.9° | 126.1° |
| C3 | C4 | N6 | 107.6° | 107.7° |
| C3 | C24 | C19 | 105.6° | 106.6° |
| C3 | C24 | C23 | 135.3° | 133.1° |
| O5 | C4 | N6 | 128.5° | 126.2° |
| C4 | N6 | C7 | 124.9° | 124.3° |
| C4 | N6 | C19 | 112.1° | 111.5° |
| C7 | N6 | C19 | 123.0° | 124.2° |
| N6 | C7 | C8 | 113.1° | 109.4° |
| N6 | C7 | H7 | 108.3° | 109.5° |
| N6 | C7 | H7A | 107.4° | 109.4° |
| N6 | C19 | C20 | 130.8° | 131.5° |
| N6 | C19 | C24 | 109.2° | 109.4° |
| C7 | C8 | C9 | 120.3° | 120.0° |
| C7 | C8 | C18 | 118.7° | 120.0° |
| C8 | C7 | H7 | 108.3° | 109.5° |
| C8 | C7 | H7A | 107.4° | 109.5° |
| C9 | C8 | C18 | 121.0° | 120.0° |
| C8 | C9 | C10 | 119.6° | 120.0° |
| C8 | C9 | H9 | 120.2° | 120.0° |
| C8 | C18 | C13 | 119.2° | 119.9° |
| C8 | C18 | O17 | 119.4° | 119.6° |
| C9 | C10 | F11 | 118.7° | 120.0° |
| C9 | C10 | C12 | 120.2° | 120.0° |
| C10 | C9 | H9 | 120.2° | 120.0° |
| F11 | C10 | C12 | 121.1° | 119.9° |
| C10 | C12 | C13 | 119.8° | 120.1° |
| C10 | C12 | H12 | 120.1° | 120.0° |
| C12 | C13 | C14 | 120.8° | 119.6° |
| C12 | C13 | C18 | 120.0° | 119.9° |
| C13 | C12 | H12 | 120.1° | 119.9° |
| C14 | C13 | C18 | 119.2° | 120.5° |
| C13 | C14 | O15 | 108.1° | 109.3° |
| C13 | C14 | H14 | 109.9° | 109.5° |
| C13 | C14 | H14A | 110.2° | 109.6° |
| C13 | C18 | O17 | 121.3° | 120.5° |
| C14 | O15 | C16 | 112.7° | 113.1° |
| O15 | C14 | H14 | 109.9° | 109.4° |
| O15 | C14 | H14A | 110.2° | 109.5° |
| O15 | C16 | O17 | 108.5° | 108.6° |
| O15 | C16 | H16 | 109.8° | 109.6° |
| O15 | C16 | H16A | 110.0° | 109.6° |
| C16 | O17 | C18 | 118.5° | 116.9° |
| O17 | C16 | H16 | 109.8° | 109.6° |
| O17 | C16 | H16A | 110.0° | 109.6° |
| C20 | C19 | C24 | 120.0° | 119.1° |
| C19 | C20 | C21 | 120.8° | 120.4° |
| C19 | C20 | H20 | 119.6° | 119.8° |
| C19 | C24 | C23 | 119.1° | 120.3° |
| C20 | C21 | C22 | 119.5° | 120.8° |
| C21 | C20 | H20 | 119.6° | 119.8° |
| C20 | C21 | H21 | 120.2° | 119.6° |
| C21 | C22 | C23 | 121.3° | 119.9° |
| C22 | C21 | H21 | 120.2° | 119.6° |
| C21 | C22 | H22 | 119.3° | 120.0° |
| C22 | C23 | C24 | 119.2° | 119.5° |
| C22 | C23 | C25 | 118.7° | 120.2° |
| C23 | C22 | H22 | 119.3° | 120.1° |
| C24 | C23 | C25 | 122.1° | 120.2° |
| C23 | C25 | C26 | 121.9° | 120.1° |
| C23 | C25 | C30 | 120.2° | 120.2° |
| C26 | C25 | C30 | 117.9° | 119.7° |
| C25 | C26 | C27 | 121.3° | 119.9° |
| C25 | C26 | H26 | 119.3° | 120.1° |
| C25 | C30 | C29 | 121.1° | 119.9° |
| C25 | C30 | H30 | 119.4° | 120.0° |
| C26 | C27 | C28 | 119.6° | 120.1° |
| C27 | C26 | H26 | 119.3° | 120.1° |
| C26 | C27 | H27 | 120.2° | 119.9° |
| C27 | C28 | C29 | 120.5° | 120.3° |
| C28 | C27 | H27 | 120.2° | 119.9° |
| C27 | C28 | H28 | 119.8° | 119.8° |
| C28 | C29 | C30 | 119.6° | 120.1° |
| C29 | C28 | H28 | 119.8° | 119.9° |
| C28 | C29 | H29 | 120.2° | 119.9° |
| C30 | C29 | H29 | 120.2° | 119.9° |
| C29 | C30 | H30 | 119.5° | 120.1° |
| H7 | C7 | H7A | 112.4° | 109.5° |
| H14 | C14 | H14A | 108.4° | 109.5° |
| H16 | C16 | H16A | 108.7° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N2 | C3 | C4 | 2.4° | 0.0° |
| O1 | N2 | C3 | C24 | 177.5° | 179.7° |
| N2 | C3 | C4 | C24 | 176.1° | 179.8° |
| N2 | C3 | C4 | O5 | 5.1° | 0.1° |
| N2 | C3 | C4 | N6 | 173.4° | 180.0° |
| N2 | C3 | C24 | C19 | 172.9° | 179.8° |
| N2 | C3 | C24 | C23 | 4.6° | 0.8° |
| C3 | N2 | O1 | HO1 | 57.3° | 180.0° |
| C3 | C4 | O5 | N6 | 178.1° | 179.8° |
| C3 | C4 | N6 | C7 | 178.1° | 180.0° |
| C3 | C4 | N6 | C19 | 1.6° | 0.1° |
| C4 | C3 | C24 | C19 | 2.9° | 0.4° |
| C4 | C3 | C24 | C23 | 179.7° | 179.5° |
| C24 | C3 | C4 | O5 | 178.8° | 179.7° |
| C24 | C3 | C4 | N6 | 2.8° | 0.2° |
| C3 | C24 | C19 | N6 | 2.0° | 0.4° |
| C3 | C24 | C19 | C20 | 179.9° | 179.9° |
| C3 | C24 | C19 | C23 | 177.9° | 179.2° |
| C3 | C24 | C23 | C22 | 178.9° | 179.6° |
| C3 | C24 | C23 | C25 | 2.2° | 0.7° |
| O5 | C4 | N6 | C7 | 0.2° | 0.1° |
| O5 | C4 | N6 | C19 | 180.0° | 179.9° |
| C4 | N6 | C7 | C19 | 179.7° | 179.9° |
| C4 | N6 | C7 | C8 | 76.1° | 90.0° |
| C4 | N6 | C19 | C20 | 177.8° | 180.0° |
| C4 | N6 | C19 | C24 | 0.3° | 0.3° |
| C4 | N6 | C7 | H7 | 43.9° | 150.0° |
| C4 | N6 | C7 | H7A | 165.5° | 29.9° |
| N6 | C7 | C8 | H7 | 120.0° | 120.0° |
| N6 | C7 | C8 | H7A | 118.4° | 119.9° |
| N6 | C7 | C8 | C9 | 54.9° | 100.0° |
| N6 | C7 | C8 | C18 | 126.4° | 79.8° |
| C7 | N6 | C19 | C20 | 2.4° | 0.1° |
| C7 | N6 | C19 | C24 | 180.0° | 179.7° |
| N6 | C7 | H7 | H7A | 118.5° | 120.0° |
| C19 | N6 | C7 | C8 | 104.2° | 90.1° |
| N6 | C19 | C20 | C24 | 177.4° | 179.6° |
| N6 | C19 | C20 | C21 | 178.8° | 180.0° |
| N6 | C19 | C24 | C23 | 179.9° | 179.7° |
| C19 | N6 | C7 | H7 | 135.9° | 29.9° |
| C19 | N6 | C7 | H7A | 14.3° | 150.0° |
| N6 | C19 | C20 | H20 | 1.2° | 0.1° |
| C7 | C8 | C9 | C18 | 178.7° | 179.7° |
| C7 | C8 | C9 | C10 | 179.4° | 179.9° |
| C7 | C8 | C18 | C13 | 179.4° | 179.6° |
| C7 | C8 | C18 | O17 | 1.0° | 0.2° |
| C8 | C7 | H7 | H7A | 118.5° | 120.0° |
| C7 | C8 | C9 | H9 | 0.6° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | F11 | 179.5° | 179.9° |
| C8 | C9 | C10 | C12 | 0.5° | 0.0° |
| C9 | C8 | C18 | C13 | 0.7° | 0.7° |
| C9 | C8 | C18 | O17 | 179.7° | 179.9° |
| C9 | C8 | C7 | H7 | 65.1° | 140.0° |
| C9 | C8 | C7 | H7A | 173.3° | 19.9° |
| C18 | C8 | C9 | C10 | 0.7° | 0.3° |
| C8 | C18 | C13 | C12 | 0.4° | 0.7° |
| C8 | C18 | C13 | C14 | 179.7° | 179.5° |
| C8 | C18 | C13 | O17 | 179.7° | 179.4° |
| C8 | C18 | O17 | C16 | 172.2° | 163.2° |
| C18 | C8 | C7 | H7 | 113.7° | 40.2° |
| C18 | C8 | C7 | H7A | 8.0° | 160.3° |
| C18 | C8 | C9 | H9 | 179.3° | 179.7° |
| C9 | C10 | F11 | C12 | 180.0° | 179.9° |
| C9 | C10 | C12 | C13 | 0.3° | 0.0° |
| C9 | C10 | C12 | H12 | 179.7° | 180.0° |
| F11 | C10 | C12 | C13 | 179.7° | 179.9° |
| F11 | C10 | C9 | H9 | 0.5° | 0.1° |
| F11 | C10 | C12 | H12 | 0.3° | 0.1° |
| C10 | C12 | C13 | H12 | 180.0° | 180.0° |
| C10 | C12 | C13 | C14 | 179.9° | 179.8° |
| C10 | C12 | C13 | C18 | 0.2° | 0.3° |
| C12 | C10 | C9 | H9 | 179.5° | 179.9° |
| C12 | C13 | C14 | C18 | 179.8° | 179.9° |
| C12 | C13 | C14 | O15 | 156.4° | 164.0° |
| C12 | C13 | C18 | O17 | 179.9° | 179.9° |
| C12 | C13 | C14 | H14 | 83.6° | 76.1° |
| C12 | C13 | C14 | H14A | 35.9° | 44.0° |
| C13 | C14 | O15 | H14 | 120.0° | 119.9° |
| C13 | C14 | O15 | H14A | 120.5° | 120.0° |
| C13 | C14 | O15 | C16 | 56.3° | 48.5° |
| C14 | C13 | C18 | O17 | 0.1° | 0.1° |
| C14 | C13 | C12 | H12 | 0.1° | 0.2° |
| C13 | C14 | H14 | H14A | 120.6° | 120.2° |
| C18 | C13 | C14 | O15 | 23.4° | 15.8° |
| C13 | C18 | O17 | C16 | 7.4° | 16.2° |
| C18 | C13 | C12 | H12 | 179.8° | 179.6° |
| C18 | C13 | C14 | H14 | 96.5° | 104.0° |
| C18 | C13 | C14 | H14A | 144.0° | 135.8° |
| C14 | O15 | C16 | O17 | 64.5° | 65.4° |
| O15 | C14 | H14 | H14A | 120.6° | 120.1° |
| C14 | O15 | C16 | H16 | 55.5° | 54.3° |
| C14 | O15 | C16 | H16A | 175.1° | 174.8° |
| O15 | C16 | O17 | H16 | 120.0° | 119.7° |
| O15 | C16 | O17 | H16A | 120.4° | 119.8° |
| O15 | C16 | O17 | C18 | 37.8° | 47.2° |
| C16 | O15 | C14 | H14 | 63.7° | 71.4° |
| C16 | O15 | C14 | H14A | 176.8° | 168.6° |
| O15 | C16 | H16 | H16A | 120.4° | 120.4° |
| O17 | C16 | H16 | H16A | 120.4° | 120.4° |
| C18 | O17 | C16 | H16 | 82.2° | 72.5° |
| C18 | O17 | C16 | H16A | 158.2° | 167.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C19 | C24 | C23 | 2.2° | 0.6° |
| C19 | C20 | C21 | H21 | 179.7° | 180.0° |
| C24 | C19 | C20 | C21 | 1.4° | 0.3° |
| C19 | C24 | C23 | C22 | 1.7° | 0.6° |
| C19 | C24 | C23 | C25 | 179.4° | 179.7° |
| C24 | C19 | C20 | H20 | 178.6° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C20 | C21 | C22 | H22 | 179.8° | 179.9° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.6° | 0.3° |
| C21 | C22 | C23 | C25 | 179.5° | 180.0° |
| C22 | C21 | C20 | H20 | 179.8° | 179.9° |
| C22 | C23 | C24 | C25 | 178.9° | 179.7° |
| C22 | C23 | C25 | C26 | 170.0° | 50.0° |
| C22 | C23 | C25 | C30 | 9.5° | 129.7° |
| C23 | C22 | C21 | H21 | 179.8° | 180.0° |
| C24 | C23 | C25 | C26 | 8.9° | 130.3° |
| C24 | C23 | C25 | C30 | 171.7° | 50.0° |
| C24 | C23 | C22 | H22 | 179.4° | 179.8° |
| C23 | C25 | C26 | C30 | 179.5° | 179.7° |
| C23 | C25 | C26 | C27 | 179.5° | 180.0° |
| C23 | C25 | C30 | C29 | 179.4° | 179.8° |
| C25 | C23 | C22 | H22 | 0.5° | 0.0° |
| C23 | C25 | C26 | H26 | 0.4° | 0.0° |
| C23 | C25 | C30 | H30 | 0.6° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.4° | 0.0° |
| C26 | C25 | C30 | C29 | 0.1° | 0.5° |
| C25 | C26 | C27 | H27 | 179.6° | 180.0° |
| C26 | C25 | C30 | H30 | 179.9° | 179.7° |
| C30 | C25 | C26 | C27 | 0.1° | 0.2° |
| C25 | C30 | C29 | C28 | 0.1° | 0.5° |
| C25 | C30 | C29 | H30 | 180.0° | 179.8° |
| C30 | C25 | C26 | H26 | 179.9° | 179.7° |
| C25 | C30 | C29 | H29 | 179.9° | 179.7° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.5° | 0.0° |
| C26 | C27 | C28 | H28 | 179.4° | 180.0° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.4° | 0.3° |
| C28 | C27 | C26 | H26 | 179.6° | 180.0° |
| C27 | C28 | C29 | H29 | 179.6° | 179.9° |
| C28 | C29 | C30 | H29 | 180.0° | 179.8° |
| C29 | C28 | C27 | H27 | 179.4° | 180.0° |
| C28 | C29 | C30 | H30 | 179.9° | 179.7° |
| C30 | C29 | C28 | H28 | 179.6° | 179.7° |
| H20 | C20 | C21 | H21 | 0.3° | 0.1° |
| H21 | C21 | C22 | H22 | 0.2° | 0.1° |
| H26 | C26 | C27 | H27 | 0.4° | 0.0° |
| H27 | C27 | C28 | H28 | 0.6° | 0.1° |
| H28 | C28 | C29 | H29 | 0.4° | 0.1° |
| H29 | C29 | C30 | H30 | 0.1° | 0.1° |
