69F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| N7 | C8 | sing | 1.40Å | 1.40Å | |
| N7 | C5 | sing | 1.35Å | 1.33Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| O6 | C5 | doub | 1.21Å | 1.22Å | |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.51Å | 1.49Å | |
| C22 | O21 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | N14 | sing | 1.39Å | 1.41Å | |
| C12 | C15 | sing | 1.48Å | 1.48Å | |
| N14 | C2 | sing | 1.47Å | 1.49Å | |
| C20 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| O21 | C19 | sing | 1.36Å | 1.36Å | |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| N7 | H10 | sing | 0.97Å | 1.00Å | |
| N14 | H11 | sing | 1.01Å | 1.00Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H21 | sing | 1.08Å | 1.08Å | |
| C28 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | C24 | 120.0° | 120.0° |
| C25 | C26 | C27 | 120.1° | 120.0° |
| C26 | C25 | H19 | 120.0° | 120.0° |
| C25 | C26 | H20 | 119.9° | 120.0° |
| C25 | C24 | C23 | 119.8° | 119.9° |
| C25 | C24 | H18 | 120.1° | 120.0° |
| C24 | C25 | H19 | 120.0° | 120.0° |
| C8 | N7 | C5 | 125.6° | 118.5° |
| N7 | C8 | C9 | 118.5° | 120.5° |
| N7 | C8 | C13 | 119.9° | 119.4° |
| C8 | N7 | H10 | 117.2° | 120.8° |
| N7 | C5 | O6 | 118.9° | 120.3° |
| N7 | C5 | C4 | 118.3° | 119.5° |
| C5 | N7 | H10 | 117.2° | 120.8° |
| C10 | C9 | C8 | 119.8° | 120.1° |
| C9 | C10 | C11 | 120.1° | 120.3° |
| C10 | C9 | H4 | 120.1° | 119.9° |
| C9 | C10 | H5 | 119.9° | 119.8° |
| C9 | C8 | C13 | 121.4° | 120.1° |
| C8 | C9 | H4 | 120.1° | 120.0° |
| C26 | C27 | C28 | 119.9° | 120.0° |
| C27 | C26 | H20 | 119.9° | 120.0° |
| C26 | C27 | H21 | 120.0° | 120.0° |
| O6 | C5 | C4 | 122.8° | 120.2° |
| C24 | C23 | C28 | 120.1° | 120.1° |
| C24 | C23 | C22 | 120.5° | 120.0° |
| C23 | C24 | H18 | 120.1° | 120.0° |
| C10 | C11 | C12 | 120.8° | 120.2° |
| C10 | C11 | H3 | 119.6° | 119.9° |
| C11 | C10 | H5 | 119.9° | 119.8° |
| C8 | C13 | C12 | 118.2° | 119.6° |
| C8 | C13 | N14 | 122.7° | 119.9° |
| C27 | C28 | C23 | 120.0° | 120.0° |
| C28 | C27 | H21 | 120.0° | 120.0° |
| C27 | C28 | H22 | 120.0° | 120.0° |
| C28 | C23 | C22 | 119.4° | 120.0° |
| C23 | C28 | H22 | 120.0° | 120.0° |
| C23 | C22 | O21 | 107.2° | 109.5° |
| C23 | C22 | H16 | 110.0° | 109.5° |
| C23 | C22 | H17 | 110.0° | 109.5° |
| C5 | C4 | C2 | 110.0° | 110.3° |
| C5 | C4 | H1 | 109.3° | 109.4° |
| C5 | C4 | H2 | 109.3° | 109.2° |
| C22 | O21 | C19 | 119.8° | 117.0° |
| O21 | C22 | H16 | 110.0° | 109.5° |
| O21 | C22 | H17 | 110.1° | 109.4° |
| C11 | C12 | C13 | 119.7° | 119.7° |
| C11 | C12 | C15 | 118.5° | 120.1° |
| C12 | C11 | H3 | 119.6° | 119.9° |
| C12 | C13 | N14 | 119.2° | 120.5° |
| C13 | C12 | C15 | 121.8° | 120.2° |
| C13 | N14 | C2 | 120.9° | 112.4° |
| C13 | N14 | H11 | 106.5° | 111.0° |
| C12 | C15 | C20 | 117.6° | 120.1° |
| C12 | C15 | C16 | 123.0° | 120.1° |
| N14 | C2 | C1 | 108.7° | 109.3° |
| N14 | C2 | C4 | 113.9° | 110.4° |
| N14 | C2 | H9 | 109.2° | 109.2° |
| C2 | N14 | H11 | 106.5° | 111.0° |
| C15 | C20 | C19 | 120.3° | 119.8° |
| C20 | C15 | C16 | 119.4° | 119.8° |
| C15 | C20 | H15 | 119.8° | 120.1° |
| C20 | C19 | O21 | 120.9° | 120.0° |
| C20 | C19 | C18 | 120.0° | 120.0° |
| C19 | C20 | H15 | 119.8° | 120.1° |
| C1 | C2 | C4 | 107.6° | 109.3° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C1 | C2 | H9 | 108.7° | 109.4° |
| C2 | C4 | H1 | 109.4° | 109.3° |
| C2 | C4 | H2 | 109.4° | 109.3° |
| C4 | C2 | H9 | 108.7° | 109.3° |
| O21 | C19 | C18 | 119.1° | 119.9° |
| C15 | C16 | C17 | 119.5° | 120.0° |
| C15 | C16 | H12 | 120.2° | 120.0° |
| C19 | C18 | C17 | 119.6° | 120.1° |
| C19 | C18 | H14 | 120.2° | 119.9° |
| C16 | C17 | C18 | 121.1° | 120.2° |
| C17 | C16 | H12 | 120.2° | 120.0° |
| C16 | C17 | H13 | 119.5° | 119.9° |
| C18 | C17 | H13 | 119.4° | 119.9° |
| C17 | C18 | H14 | 120.2° | 119.9° |
| H1 | C4 | H2 | 109.5° | 109.3° |
| H6 | C1 | H7 | 109.4° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | C24 | H19 | 180.0° | 179.9° |
| C25 | C26 | C27 | H20 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.4° | 0.0° |
| C25 | C26 | C27 | C28 | 0.4° | 0.1° |
| C26 | C25 | C24 | H18 | 179.6° | 180.0° |
| C25 | C26 | C27 | H21 | 179.6° | 180.0° |
| C24 | C25 | C26 | C27 | 0.3° | 0.1° |
| C25 | C24 | C23 | H18 | 180.0° | 180.0° |
| C25 | C24 | C23 | C28 | 0.5° | 0.0° |
| C25 | C24 | C23 | C22 | 179.6° | 179.7° |
| C24 | C25 | C26 | H20 | 179.7° | 179.9° |
| C8 | N7 | C5 | H10 | 180.0° | 180.0° |
| N7 | C8 | C9 | C10 | 176.8° | 178.3° |
| N7 | C8 | C9 | C13 | 174.9° | 179.0° |
| C8 | N7 | C5 | O6 | 176.7° | 176.7° |
| C8 | N7 | C5 | C4 | 5.4° | 3.3° |
| N7 | C8 | C13 | C12 | 175.8° | 178.1° |
| N7 | C8 | C13 | N14 | 2.9° | 3.0° |
| N7 | C8 | C9 | H4 | 3.2° | 1.6° |
| C5 | N7 | C8 | C9 | 138.9° | 130.5° |
| N7 | C5 | O6 | C4 | 177.8° | 180.0° |
| C5 | N7 | C8 | C13 | 46.2° | 48.6° |
| N7 | C5 | C4 | C2 | 75.0° | 76.0° |
| N7 | C5 | C4 | H1 | 45.1° | 44.2° |
| N7 | C5 | C4 | H2 | 164.9° | 163.8° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 1.9° | 0.7° |
| C9 | C10 | C11 | C12 | 0.9° | 0.3° |
| C9 | C10 | C11 | H3 | 179.1° | 179.7° |
| C8 | C9 | C10 | C11 | 1.9° | 0.1° |
| C9 | C8 | C13 | C12 | 1.0° | 1.0° |
| C9 | C8 | C13 | N14 | 177.7° | 177.9° |
| C8 | C9 | C10 | H5 | 178.1° | 180.0° |
| C9 | C8 | N7 | H10 | 41.1° | 49.5° |
| C26 | C27 | C28 | H21 | 180.0° | 179.9° |
| C26 | C27 | C28 | C23 | 0.5° | 0.1° |
| C27 | C26 | C25 | H19 | 179.7° | 180.0° |
| C26 | C27 | C28 | H22 | 179.5° | 179.8° |
| O6 | C5 | C4 | C2 | 107.2° | 104.0° |
| O6 | C5 | C4 | H1 | 132.7° | 135.7° |
| O6 | C5 | C4 | H2 | 12.9° | 16.2° |
| O6 | C5 | N7 | H10 | 3.3° | 3.3° |
| C24 | C23 | C28 | C27 | 0.6° | 0.0° |
| C24 | C23 | C28 | C22 | 179.2° | 179.7° |
| C24 | C23 | C22 | O21 | 119.9° | 89.7° |
| C24 | C23 | C22 | H16 | 0.3° | 150.3° |
| C24 | C23 | C22 | H17 | 120.4° | 30.3° |
| C23 | C24 | C25 | H19 | 179.6° | 180.0° |
| C24 | C23 | C28 | H22 | 179.4° | 179.7° |
| C10 | C11 | C12 | H3 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | C15 | 179.5° | 180.0° |
| C11 | C10 | C9 | H4 | 178.2° | 180.0° |
| C8 | C13 | C12 | C11 | 0.0° | 0.6° |
| C8 | C13 | C12 | N14 | 178.8° | 178.9° |
| C8 | C13 | C12 | C15 | 179.6° | 179.4° |
| C8 | C13 | N14 | C2 | 57.8° | 78.4° |
| C13 | C8 | C9 | H4 | 178.1° | 179.4° |
| C13 | C8 | N7 | H10 | 133.9° | 131.5° |
| C8 | C13 | N14 | H11 | 63.7° | 46.6° |
| C27 | C28 | C23 | H22 | 180.0° | 179.7° |
| C27 | C28 | C23 | C22 | 179.7° | 179.7° |
| C28 | C27 | C26 | H20 | 179.6° | 179.9° |
| C28 | C23 | C22 | O21 | 59.2° | 90.0° |
| C28 | C23 | C22 | H16 | 178.9° | 30.0° |
| C28 | C23 | C22 | H17 | 60.4° | 150.0° |
| C28 | C23 | C24 | H18 | 179.5° | 180.0° |
| C23 | C28 | C27 | H21 | 179.5° | 180.0° |
| C23 | C22 | O21 | H16 | 119.6° | 120.0° |
| C23 | C22 | O21 | H17 | 119.6° | 120.0° |
| C23 | C22 | O21 | C19 | 179.7° | 179.9° |
| C23 | C22 | H16 | H17 | 121.1° | 120.0° |
| C22 | C23 | C24 | H18 | 0.3° | 0.3° |
| C22 | C23 | C28 | H22 | 0.3° | 0.1° |
| C5 | C4 | C2 | N14 | 51.6° | 43.8° |
| C5 | C4 | C2 | C1 | 68.9° | 76.5° |
| C5 | C4 | C2 | H1 | 120.1° | 120.3° |
| C5 | C4 | C2 | H2 | 120.1° | 120.2° |
| C5 | C4 | H1 | H2 | 119.7° | 119.5° |
| C5 | C4 | C2 | H9 | 173.6° | 163.9° |
| C4 | C5 | N7 | H10 | 174.6° | 176.7° |
| C22 | O21 | C19 | C20 | 3.8° | 179.7° |
| C22 | O21 | C19 | C18 | 177.0° | 0.1° |
| O21 | C22 | H16 | H17 | 121.1° | 120.0° |
| C11 | C12 | C13 | C15 | 179.6° | 180.0° |
| C11 | C12 | C13 | N14 | 178.8° | 178.3° |
| C11 | C12 | C15 | C20 | 64.4° | 55.5° |
| C11 | C12 | C15 | C16 | 115.2° | 124.3° |
| C12 | C11 | C10 | H5 | 179.1° | 179.7° |
| C12 | C13 | N14 | C2 | 123.4° | 102.7° |
| C13 | C12 | C15 | C20 | 115.2° | 124.5° |
| C13 | C12 | C15 | C16 | 65.2° | 55.7° |
| C13 | C12 | C11 | H3 | 179.9° | 180.0° |
| C12 | C13 | N14 | H11 | 115.0° | 132.3° |
| N14 | C13 | C12 | C15 | 0.8° | 1.7° |
| C13 | N14 | C2 | H11 | 121.6° | 125.1° |
| C13 | N14 | C2 | C1 | 147.6° | 164.5° |
| C13 | N14 | C2 | C4 | 27.7° | 44.2° |
| C13 | N14 | C2 | H9 | 94.0° | 75.9° |
| C12 | C15 | C20 | C16 | 179.6° | 179.8° |
| C12 | C15 | C20 | C19 | 179.8° | 179.7° |
| C12 | C15 | C16 | C17 | 179.7° | 179.9° |
| C15 | C12 | C11 | H3 | 0.5° | 0.0° |
| C12 | C15 | C16 | H12 | 0.3° | 0.0° |
| C12 | C15 | C20 | H15 | 0.3° | 0.1° |
| N14 | C2 | C1 | C4 | 123.7° | 120.9° |
| N14 | C2 | C1 | H9 | 118.8° | 119.5° |
| N14 | C2 | C4 | H9 | 122.0° | 120.1° |
| N14 | C2 | C4 | H1 | 68.5° | 76.5° |
| N14 | C2 | C4 | H2 | 171.7° | 164.0° |
| N14 | C2 | C1 | H6 | 180.0° | 60.9° |
| N14 | C2 | C1 | H7 | 60.0° | 59.1° |
| N14 | C2 | C1 | H8 | 60.0° | 179.1° |
| C15 | C20 | C19 | H15 | 180.0° | 179.8° |
| C15 | C20 | C19 | O21 | 179.8° | 179.8° |
| C15 | C20 | C19 | C18 | 1.0° | 0.6° |
| C20 | C15 | C16 | C17 | 0.1° | 0.3° |
| C20 | C15 | C16 | H12 | 179.9° | 179.8° |
| C20 | C19 | O21 | C18 | 179.2° | 179.7° |
| C19 | C20 | C15 | C16 | 0.7° | 0.6° |
| C20 | C19 | C18 | C17 | 0.8° | 0.3° |
| C20 | C19 | C18 | H14 | 179.2° | 179.7° |
| C1 | C2 | C4 | H9 | 117.5° | 119.7° |
| C1 | C2 | C4 | H1 | 171.0° | 163.3° |
| C1 | C2 | C4 | H2 | 51.2° | 43.7° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | N14 | H11 | 26.1° | 39.4° |
| C2 | C4 | H1 | H2 | 119.8° | 119.6° |
| C4 | C2 | C1 | H6 | 56.3° | 60.0° |
| C4 | C2 | C1 | H7 | 63.7° | 180.0° |
| C4 | C2 | C1 | H8 | 176.3° | 60.0° |
| C4 | C2 | N14 | H11 | 93.8° | 80.8° |
| O21 | C19 | C18 | C17 | 180.0° | 180.0° |
| O21 | C19 | C18 | H14 | 0.0° | 0.0° |
| O21 | C19 | C20 | H15 | 0.2° | 0.0° |
| C19 | O21 | C22 | H16 | 60.7° | 59.9° |
| C19 | O21 | C22 | H17 | 60.1° | 60.1° |
| C15 | C16 | C17 | H12 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H13 | 180.0° | 180.0° |
| C16 | C15 | C20 | H15 | 179.3° | 179.7° |
| C19 | C18 | C17 | C16 | 0.3° | 0.1° |
| C19 | C18 | C17 | H14 | 180.0° | 180.0° |
| C19 | C18 | C17 | H13 | 179.7° | 180.0° |
| C18 | C19 | C20 | H15 | 179.0° | 179.7° |
| C16 | C17 | C18 | H13 | 180.0° | 180.0° |
| C16 | C17 | C18 | H14 | 179.7° | 180.0° |
| C18 | C17 | C16 | H12 | 179.9° | 179.9° |
| H1 | C4 | C2 | H9 | 53.5° | 43.6° |
| H2 | C4 | C2 | H9 | 66.3° | 76.0° |
| H3 | C11 | C10 | H5 | 0.9° | 0.3° |
| H4 | C9 | C10 | H5 | 1.9° | 0.0° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H6 | C1 | C2 | H9 | 61.2° | 179.6° |
| H7 | C1 | C2 | H9 | 178.8° | 60.4° |
| H8 | C1 | C2 | H9 | 58.8° | 59.7° |
| H9 | C2 | N14 | H11 | 144.5° | 159.0° |
| H12 | C16 | C17 | H13 | 0.1° | 0.1° |
| H13 | C17 | C18 | H14 | 0.3° | 0.0° |
| H18 | C24 | C25 | H19 | 0.4° | 0.1° |
| H19 | C25 | C26 | H20 | 0.3° | 0.0° |
| H20 | C26 | C27 | H21 | 0.4° | 0.0° |
| H21 | C27 | C28 | H22 | 0.5° | 0.3° |
