X28
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.49Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C11 | C25 | sing | 1.48Å | 1.47Å | |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C14 | sing | 1.48Å | 1.48Å | |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C20 | sing | 1.51Å | 1.50Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.51Å | 1.50Å | |
| C22 | O23 | doub | 1.21Å | 1.22Å | |
| C22 | O24 | sing | 1.34Å | 1.36Å | |
| C25 | O26 | doub | 1.22Å | 1.22Å | |
| C25 | N27 | sing | 1.35Å | 1.35Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| N27 | H271 | sing | 0.97Å | 1.00Å | |
| N27 | H272 | sing | 0.97Å | 1.00Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 120.0° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C1 | C6 | C5 | 119.2° | 120.0° |
| C6 | C1 | H1 | 119.8° | 120.0° |
| C1 | C6 | H6 | 120.4° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C3 | C4 | C7 | 119.2° | 120.0° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C5 | C4 | C7 | 120.4° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C4 | C7 | C8 | 115.7° | 109.5° |
| C4 | C7 | H71C | 107.9° | 109.5° |
| C4 | C7 | H72C | 107.9° | 109.5° |
| C5 | C6 | H6 | 120.4° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C7 | C8 | C9 | 117.6° | 119.8° |
| C7 | C8 | C13 | 122.7° | 119.8° |
| C8 | C7 | H71C | 107.9° | 109.5° |
| C8 | C7 | H72C | 107.9° | 109.4° |
| C9 | C8 | C13 | 119.6° | 120.4° |
| C8 | C9 | C10 | 119.6° | 120.4° |
| C8 | C9 | H9 | 120.2° | 119.8° |
| C8 | C13 | C12 | 122.4° | 120.0° |
| C8 | C13 | H13 | 118.8° | 120.0° |
| C9 | C10 | C11 | 119.7° | 120.0° |
| C10 | C9 | H9 | 120.2° | 119.8° |
| C9 | C10 | H10 | 120.2° | 120.0° |
| C10 | C11 | C12 | 122.6° | 119.5° |
| C10 | C11 | C25 | 116.8° | 120.2° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C12 | C11 | C25 | 120.3° | 120.2° |
| C11 | C12 | C13 | 116.1° | 119.6° |
| C11 | C12 | C14 | 125.3° | 120.2° |
| C11 | C25 | O26 | 118.2° | 120.0° |
| C11 | C25 | N27 | 118.7° | 120.0° |
| C13 | C12 | C14 | 118.7° | 120.2° |
| C12 | C13 | H13 | 118.8° | 120.0° |
| C12 | C14 | C15 | 120.5° | 120.1° |
| C12 | C14 | C19 | 122.4° | 120.2° |
| C15 | C14 | C19 | 117.0° | 119.7° |
| C14 | C15 | C16 | 121.8° | 119.9° |
| C14 | C15 | H15 | 119.1° | 120.1° |
| C14 | C19 | C18 | 122.2° | 119.9° |
| C14 | C19 | H19 | 118.9° | 120.0° |
| C15 | C16 | C17 | 119.8° | 120.1° |
| C16 | C15 | H15 | 119.1° | 120.0° |
| C15 | C16 | H16 | 120.1° | 120.0° |
| C16 | C17 | C18 | 119.8° | 120.3° |
| C17 | C16 | H16 | 120.1° | 119.9° |
| C16 | C17 | H17 | 120.1° | 119.8° |
| C17 | C18 | C19 | 119.3° | 120.1° |
| C17 | C18 | C20 | 118.9° | 120.0° |
| C18 | C17 | H17 | 120.1° | 119.9° |
| C19 | C18 | C20 | 121.7° | 119.9° |
| C18 | C19 | H19 | 118.9° | 120.1° |
| C18 | C20 | C21 | 110.7° | 109.5° |
| C18 | C20 | H201 | 109.2° | 109.5° |
| C18 | C20 | H202 | 109.2° | 109.4° |
| C20 | C21 | C22 | 111.5° | 109.5° |
| C21 | C20 | H201 | 109.1° | 109.5° |
| C21 | C20 | H202 | 109.1° | 109.5° |
| C20 | C21 | H211 | 109.0° | 109.4° |
| C20 | C21 | H212 | 109.0° | 109.5° |
| C21 | C22 | O23 | 125.7° | 120.0° |
| C21 | C22 | O24 | 112.6° | 120.0° |
| C22 | C21 | H211 | 109.0° | 109.5° |
| C22 | C21 | H212 | 108.9° | 109.5° |
| O23 | C22 | O24 | 121.7° | 120.0° |
| C22 | O24 | H24 | 109.5° | 117.0° |
| O26 | C25 | N27 | 123.1° | 120.0° |
| C25 | N27 | H271 | 120.0° | 120.0° |
| C25 | N27 | H272 | 120.0° | 120.0° |
| H71C | C7 | H72C | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H271 | N27 | H272 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.1° |
| C1 | C6 | C5 | C4 | 0.9° | 0.2° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C6 | C1 | C2 | H2 | 179.7° | 179.9° |
| C1 | C6 | C5 | H5 | 179.1° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C2 | C3 | C4 | C7 | 179.5° | 179.9° |
| C3 | C2 | C1 | H1 | 179.6° | 179.7° |
| C3 | C4 | C5 | C7 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 1.3° | 0.1° |
| C3 | C4 | C7 | C8 | 82.7° | 90.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 178.7° | 180.0° |
| C3 | C4 | C7 | H71C | 156.4° | 150.0° |
| C3 | C4 | C7 | H72C | 38.2° | 30.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C7 | C8 | 97.8° | 90.0° |
| C4 | C5 | C6 | H6 | 179.1° | 180.0° |
| C5 | C4 | C3 | H3 | 179.1° | 180.0° |
| C5 | C4 | C7 | H71C | 23.1° | 29.9° |
| C5 | C4 | C7 | H72C | 141.3° | 150.0° |
| C7 | C4 | C5 | C6 | 179.2° | 179.9° |
| C4 | C7 | C8 | H71C | 120.9° | 120.0° |
| C4 | C7 | C8 | H72C | 120.9° | 120.0° |
| C4 | C7 | C8 | C9 | 166.7° | 90.0° |
| C4 | C7 | C8 | C13 | 15.7° | 90.3° |
| C7 | C4 | C3 | H3 | 0.5° | 0.1° |
| C7 | C4 | C5 | H5 | 0.8° | 0.0° |
| C4 | C7 | H71C | H72C | 117.2° | 120.1° |
| C5 | C6 | C1 | H1 | 180.0° | 179.6° |
| C7 | C8 | C9 | C13 | 177.7° | 179.7° |
| C7 | C8 | C9 | C10 | 179.9° | 180.0° |
| C7 | C8 | C13 | C12 | 179.8° | 179.7° |
| C8 | C7 | H71C | H72C | 117.1° | 120.0° |
| C7 | C8 | C9 | H9 | 0.1° | 0.0° |
| C7 | C8 | C13 | H13 | 0.2° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C9 | C8 | C13 | C12 | 2.2° | 0.6° |
| C9 | C8 | C7 | H71C | 72.4° | 30.0° |
| C9 | C8 | C7 | H72C | 45.7° | 150.0° |
| C9 | C8 | C13 | H13 | 177.8° | 179.7° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C13 | C8 | C9 | C10 | 2.2° | 0.3° |
| C8 | C13 | C12 | C11 | 0.0° | 0.5° |
| C8 | C13 | C12 | H13 | 180.0° | 179.8° |
| C8 | C13 | C12 | C14 | 179.6° | 179.7° |
| C13 | C8 | C7 | H71C | 105.2° | 149.7° |
| C13 | C8 | C7 | H72C | 136.6° | 29.7° |
| C13 | C8 | C9 | H9 | 177.8° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 2.3° | 0.0° |
| C9 | C10 | C11 | C25 | 175.6° | 180.0° |
| C10 | C11 | C12 | C25 | 173.0° | 180.0° |
| C10 | C11 | C12 | C13 | 2.3° | 0.2° |
| C10 | C11 | C12 | C14 | 178.2° | 180.0° |
| C10 | C11 | C25 | O26 | 108.5° | 173.5° |
| C10 | C11 | C25 | N27 | 69.7° | 6.6° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 179.6° | 179.8° |
| C11 | C12 | C14 | C15 | 142.0° | 57.9° |
| C11 | C12 | C14 | C19 | 40.9° | 122.4° |
| C12 | C11 | C25 | O26 | 64.9° | 6.5° |
| C12 | C11 | C25 | N27 | 116.9° | 173.4° |
| C11 | C12 | C13 | H13 | 180.0° | 179.7° |
| C12 | C11 | C10 | H10 | 177.7° | 179.9° |
| C25 | C11 | C12 | C13 | 175.3° | 179.8° |
| C25 | C11 | C12 | C14 | 5.1° | 0.0° |
| C11 | C25 | O26 | N27 | 178.1° | 179.9° |
| C25 | C11 | C10 | H10 | 4.4° | 0.0° |
| C11 | C25 | N27 | H271 | 178.1° | 0.1° |
| C11 | C25 | N27 | H272 | 1.9° | 180.0° |
| C13 | C12 | C14 | C15 | 38.5° | 121.9° |
| C13 | C12 | C14 | C19 | 138.7° | 57.8° |
| C12 | C14 | C15 | C19 | 177.3° | 179.7° |
| C12 | C14 | C15 | C16 | 178.7° | 180.0° |
| C12 | C14 | C19 | C18 | 179.8° | 179.7° |
| C14 | C12 | C13 | H13 | 0.4° | 0.1° |
| C12 | C14 | C15 | H15 | 1.3° | 0.1° |
| C12 | C14 | C19 | H19 | 0.2° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C15 | C14 | C19 | C18 | 2.5° | 0.5° |
| C15 | C14 | C19 | H19 | 177.5° | 179.7° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C19 | C14 | C15 | C16 | 1.4° | 0.3° |
| C14 | C19 | C18 | C17 | 2.2° | 0.6° |
| C14 | C19 | C18 | H19 | 180.0° | 179.7° |
| C14 | C19 | C18 | C20 | 178.7° | 179.7° |
| C19 | C14 | C15 | H15 | 178.6° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.5° | 0.1° |
| C15 | C16 | C17 | H17 | 179.5° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.6° | 0.3° |
| C16 | C17 | C18 | C20 | 179.8° | 179.9° |
| C17 | C16 | C15 | H15 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 179.2° | 179.7° |
| C17 | C18 | C20 | C21 | 119.7° | 90.0° |
| C17 | C18 | C19 | H19 | 177.8° | 179.7° |
| C18 | C17 | C16 | H16 | 179.5° | 180.0° |
| C17 | C18 | C20 | H201 | 120.2° | 150.0° |
| C17 | C18 | C20 | H202 | 0.5° | 30.0° |
| C19 | C18 | C20 | C21 | 61.2° | 89.8° |
| C19 | C18 | C17 | H17 | 179.4° | 179.8° |
| C19 | C18 | C20 | H201 | 59.0° | 30.2° |
| C19 | C18 | C20 | H202 | 178.6° | 150.2° |
| C18 | C20 | C21 | H201 | 120.2° | 120.0° |
| C18 | C20 | C21 | H202 | 120.2° | 120.0° |
| C18 | C20 | C21 | C22 | 72.0° | 180.0° |
| C20 | C18 | C19 | H19 | 1.3° | 0.0° |
| C20 | C18 | C17 | H17 | 0.2° | 0.0° |
| C18 | C20 | H201 | H202 | 119.4° | 120.0° |
| C18 | C20 | C21 | H211 | 48.3° | 59.9° |
| C18 | C20 | C21 | H212 | 167.7° | 60.0° |
| C20 | C21 | C22 | H211 | 120.3° | 120.0° |
| C20 | C21 | C22 | H212 | 120.3° | 120.0° |
| C20 | C21 | C22 | O23 | 47.2° | 0.0° |
| C20 | C21 | C22 | O24 | 135.0° | 180.0° |
| C21 | C20 | H201 | H202 | 119.4° | 120.0° |
| C20 | C21 | H211 | H212 | 119.1° | 119.9° |
| C21 | C22 | O23 | O24 | 177.6° | 180.0° |
| C22 | C21 | C20 | H201 | 167.8° | 60.0° |
| C22 | C21 | C20 | H202 | 48.2° | 60.0° |
| C22 | C21 | H211 | H212 | 119.1° | 120.1° |
| C21 | C22 | O24 | H24 | 177.9° | 180.0° |
| O23 | C22 | C21 | H211 | 167.5° | 120.0° |
| O23 | C22 | C21 | H212 | 73.1° | 120.0° |
| O23 | C22 | O24 | H24 | 0.0° | 0.0° |
| O24 | C22 | C21 | H211 | 14.7° | 60.0° |
| O24 | C22 | C21 | H212 | 104.7° | 60.0° |
| O26 | C25 | N27 | H271 | 0.0° | 180.0° |
| O26 | C25 | N27 | H272 | 180.0° | 0.1° |
| C25 | N27 | H271 | H272 | 180.0° | 179.9° |
| H1 | C1 | C2 | H2 | 0.3° | 0.3° |
| H1 | C1 | C6 | H6 | 0.0° | 0.2° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| H6 | C6 | C5 | H5 | 0.9° | 0.1° |
| H9 | C9 | C10 | H10 | 0.0° | 0.1° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| H16 | C16 | C17 | H17 | 0.5° | 0.1° |
| H201 | C20 | C21 | H211 | 71.9° | 180.0° |
| H201 | C20 | C21 | H212 | 47.5° | 60.0° |
| H202 | C20 | C21 | H211 | 168.5° | 60.0° |
| H202 | C20 | C21 | H212 | 72.1° | 180.0° |
