S69
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.47Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | O4 | doub | 1.21Å | 1.26Å | |
| N5 | C3 | sing | 1.35Å | 1.45Å | |
| N5 | N6 | sing | 1.40Å | 1.33Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C7 | N6 | doub | 1.30Å | 1.41Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.47Å | 1.52Å | |
| C8 | C22 | sing | 1.40Å | 1.37Å | Aromatic |
| C9 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.39Å | 1.36Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | O13 | sing | 1.36Å | 1.38Å | |
| O13 | C14 | sing | 1.43Å | 1.42Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.54Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C18 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| O20 | C19 | sing | 1.36Å | 1.37Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| C21 | C22 | doub | 1.38Å | 1.44Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | O23 | sing | 1.36Å | 1.36Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C1 | C2 | 120.8° | 120.0° |
| C15 | C1 | C9 | 120.3° | 120.1° |
| C1 | C15 | C12 | 118.7° | 120.0° |
| C1 | C15 | H15 | 120.6° | 120.0° |
| C1 | C2 | C3 | 114.0° | 109.5° |
| C1 | C2 | H2 | 108.0° | 109.5° |
| C1 | C2 | H2A | 108.0° | 109.4° |
| C2 | C1 | C9 | 118.9° | 119.9° |
| C3 | C2 | H2 | 108.0° | 109.5° |
| C3 | C2 | H2A | 108.0° | 109.5° |
| C2 | C3 | O4 | 122.5° | 120.0° |
| C2 | C3 | N5 | 118.3° | 120.0° |
| H2 | C2 | H2A | 110.9° | 109.5° |
| O4 | C3 | N5 | 119.2° | 120.0° |
| C3 | N5 | N6 | 117.6° | 120.0° |
| C3 | N5 | HN5 | 121.2° | 120.0° |
| N6 | N5 | HN5 | 121.2° | 120.0° |
| N5 | N6 | C7 | 105.3° | 120.0° |
| N6 | C7 | H7 | 122.5° | 120.1° |
| N6 | C7 | C8 | 114.9° | 120.0° |
| H7 | C7 | C8 | 122.5° | 120.0° |
| C7 | C8 | C22 | 122.0° | 120.2° |
| C7 | C8 | C16 | 116.6° | 120.2° |
| C22 | C8 | C16 | 121.4° | 119.7° |
| C8 | C22 | C21 | 119.3° | 119.8° |
| C8 | C22 | O23 | 122.2° | 120.1° |
| C1 | C9 | C10 | 120.1° | 120.1° |
| C1 | C9 | H9 | 119.9° | 120.0° |
| C10 | C9 | H9 | 119.9° | 119.9° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | C12 | 119.4° | 120.0° |
| C10 | C11 | H11 | 120.3° | 120.0° |
| C12 | C11 | H11 | 120.3° | 120.1° |
| C11 | C12 | O13 | 117.7° | 120.1° |
| C11 | C12 | C15 | 121.5° | 119.9° |
| C12 | O13 | C14 | 118.9° | 117.0° |
| O13 | C12 | C15 | 120.8° | 120.0° |
| O13 | C14 | H14 | 109.5° | 109.5° |
| O13 | C14 | H14A | 109.5° | 109.5° |
| O13 | C14 | H14B | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.4° | 109.4° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| C12 | C15 | H15 | 120.7° | 120.0° |
| C8 | C16 | C17 | 120.5° | 120.0° |
| C8 | C16 | C18 | 119.5° | 120.0° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| C16 | C17 | H17A | 109.4° | 109.5° |
| C16 | C17 | H17B | 109.4° | 109.5° |
| C17 | C16 | C18 | 120.0° | 120.1° |
| H17 | C17 | H17A | 109.5° | 109.4° |
| H17 | C17 | H17B | 109.4° | 109.4° |
| H17A | C17 | H17B | 109.5° | 109.5° |
| C16 | C18 | C19 | 119.3° | 120.3° |
| C16 | C18 | H18 | 120.3° | 119.9° |
| C19 | C18 | H18 | 120.4° | 119.9° |
| C18 | C19 | C21 | 121.6° | 120.2° |
| C18 | C19 | O20 | 118.3° | 119.9° |
| C21 | C19 | O20 | 120.1° | 119.9° |
| C19 | C21 | C22 | 118.9° | 120.1° |
| C19 | C21 | H21 | 120.6° | 120.0° |
| C19 | O20 | HO20 | 109.5° | 114.0° |
| C22 | C21 | H21 | 120.5° | 120.0° |
| C21 | C22 | O23 | 118.5° | 120.1° |
| C22 | O23 | HO23 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C1 | C2 | C9 | 179.3° | 179.7° |
| C15 | C1 | C2 | C3 | 130.1° | 90.0° |
| C15 | C1 | C2 | H2 | 109.9° | 149.9° |
| C15 | C1 | C2 | H2A | 10.1° | 30.0° |
| C15 | C1 | C9 | C10 | 0.6° | 0.0° |
| C15 | C1 | C9 | H9 | 179.4° | 180.0° |
| C1 | C15 | C12 | C11 | 0.8° | 0.0° |
| C1 | C15 | C12 | O13 | 179.3° | 180.0° |
| C1 | C15 | C12 | H15 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 120.0° | 120.1° |
| C1 | C2 | C3 | H2A | 120.0° | 119.9° |
| C1 | C2 | H2 | H2A | 118.1° | 119.9° |
| C1 | C2 | C3 | O4 | 75.7° | 0.1° |
| C1 | C2 | C3 | N5 | 104.2° | 180.0° |
| C2 | C1 | C9 | C10 | 179.9° | 179.7° |
| C2 | C1 | C9 | H9 | 0.1° | 0.3° |
| C2 | C1 | C15 | C12 | 179.8° | 179.7° |
| C2 | C1 | C15 | H15 | 0.1° | 0.0° |
| C3 | C2 | H2 | H2A | 118.2° | 120.0° |
| C2 | C3 | O4 | N5 | 179.9° | 179.9° |
| C2 | C3 | N5 | N6 | 180.0° | 180.0° |
| C2 | C3 | N5 | HN5 | 0.0° | 0.1° |
| C3 | C2 | C1 | C9 | 49.2° | 89.8° |
| H2 | C2 | C3 | O4 | 164.3° | 120.0° |
| H2 | C2 | C3 | N5 | 15.8° | 59.9° |
| H2 | C2 | C1 | C9 | 70.8° | 30.3° |
| H2A | C2 | C3 | O4 | 44.3° | 120.0° |
| H2A | C2 | C3 | N5 | 135.8° | 60.1° |
| H2A | C2 | C1 | C9 | 169.2° | 150.3° |
| O4 | C3 | N5 | N6 | 0.1° | 0.1° |
| O4 | C3 | N5 | HN5 | 179.9° | 180.0° |
| C3 | N5 | N6 | HN5 | 180.0° | 179.9° |
| C3 | N5 | N6 | C7 | 169.5° | 180.0° |
| N5 | N6 | C7 | H7 | 0.3° | 0.1° |
| N5 | N6 | C7 | C8 | 179.7° | 180.0° |
| HN5 | N5 | N6 | C7 | 10.5° | 0.1° |
| N6 | C7 | H7 | C8 | 180.0° | 180.0° |
| N6 | C7 | C8 | C22 | 4.1° | 0.0° |
| N6 | C7 | C8 | C16 | 176.6° | 179.7° |
| H7 | C7 | C8 | C22 | 175.9° | 180.0° |
| H7 | C7 | C8 | C16 | 3.4° | 0.3° |
| C7 | C8 | C22 | C16 | 179.3° | 179.7° |
| C7 | C8 | C16 | C17 | 0.2° | 0.0° |
| C7 | C8 | C16 | C18 | 179.4° | 180.0° |
| C7 | C8 | C22 | C21 | 179.5° | 179.8° |
| C7 | C8 | C22 | O23 | 0.1° | 0.0° |
| C22 | C8 | C16 | C17 | 179.6° | 179.7° |
| C22 | C8 | C16 | C18 | 0.1° | 0.3° |
| C8 | C22 | C21 | C19 | 0.1° | 0.5° |
| C8 | C22 | C21 | O23 | 179.4° | 179.8° |
| C8 | C22 | C21 | H21 | 179.9° | 179.7° |
| C8 | C22 | O23 | HO23 | 180.0° | 90.0° |
| C1 | C9 | C10 | H9 | 180.0° | 180.0° |
| C1 | C9 | C10 | C11 | 0.3° | 0.0° |
| C1 | C9 | C10 | H10 | 179.7° | 180.0° |
| C9 | C1 | C15 | C12 | 0.9° | 0.0° |
| C9 | C1 | C15 | H15 | 179.1° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| H9 | C9 | C10 | C11 | 179.7° | 180.0° |
| H9 | C9 | C10 | H10 | 0.3° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | O13 | 179.6° | 180.0° |
| C10 | C11 | C12 | C15 | 0.5° | 0.0° |
| H10 | C10 | C11 | C12 | 179.7° | 180.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| C11 | C12 | O13 | C15 | 179.8° | 180.0° |
| C11 | C12 | O13 | C14 | 178.6° | 0.0° |
| C11 | C12 | C15 | H15 | 179.2° | 179.7° |
| H11 | C11 | C12 | O13 | 0.3° | 0.0° |
| H11 | C11 | C12 | C15 | 179.5° | 180.0° |
| C12 | O13 | C14 | H14 | 180.0° | 180.0° |
| C12 | O13 | C14 | H14A | 60.0° | 60.1° |
| C12 | O13 | C14 | H14B | 60.0° | 60.0° |
| O13 | C12 | C15 | H15 | 0.7° | 0.3° |
| O13 | C14 | H14 | H14A | 120.0° | 119.9° |
| O13 | C14 | H14 | H14B | 120.0° | 120.0° |
| O13 | C14 | H14A | H14B | 120.0° | 120.1° |
| C14 | O13 | C12 | C15 | 1.5° | 180.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| C8 | C16 | C17 | C18 | 179.7° | 180.0° |
| C8 | C16 | C17 | H17 | 90.1° | 90.0° |
| C8 | C16 | C17 | H17A | 149.8° | 150.0° |
| C8 | C16 | C17 | H17B | 29.8° | 30.0° |
| C8 | C16 | C18 | C19 | 0.1° | 0.0° |
| C8 | C16 | C18 | H18 | 179.9° | 180.0° |
| C16 | C8 | C22 | C21 | 0.2° | 0.5° |
| C16 | C8 | C22 | O23 | 179.1° | 179.7° |
| C16 | C17 | H17 | H17A | 120.0° | 120.0° |
| C16 | C17 | H17 | H17B | 120.0° | 120.0° |
| C16 | C17 | H17A | H17B | 120.0° | 120.1° |
| C17 | C16 | C18 | C19 | 179.8° | 180.0° |
| C17 | C16 | C18 | H18 | 0.2° | 0.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
| H17 | C17 | C16 | C18 | 90.2° | 90.0° |
| H17A | C17 | C16 | C18 | 29.8° | 30.0° |
| H17B | C17 | C16 | C18 | 149.9° | 150.1° |
| C16 | C18 | C19 | H18 | 180.0° | 180.0° |
| C16 | C18 | C19 | C21 | 0.2° | 0.0° |
| C16 | C18 | C19 | O20 | 179.6° | 179.9° |
| C18 | C19 | C21 | O20 | 179.8° | 180.0° |
| C18 | C19 | O20 | HO20 | 180.0° | 90.1° |
| C18 | C19 | C21 | C22 | 0.1° | 0.2° |
| C18 | C19 | C21 | H21 | 179.9° | 180.0° |
| H18 | C18 | C19 | C21 | 179.8° | 179.9° |
| H18 | C18 | C19 | O20 | 0.4° | 0.1° |
| C21 | C19 | O20 | HO20 | 0.2° | 90.0° |
| C19 | C21 | C22 | H21 | 180.0° | 179.8° |
| C19 | C21 | C22 | O23 | 179.3° | 179.7° |
| O20 | C19 | C21 | C22 | 179.7° | 179.8° |
| O20 | C19 | C21 | H21 | 0.3° | 0.0° |
| C21 | C22 | O23 | HO23 | 0.7° | 89.8° |
| H21 | C21 | C22 | O23 | 0.7° | 0.1° |
