1EN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | F27 | sing | 1.35Å | 1.34Å | |
| C21 | O20 | sing | 1.36Å | 1.35Å | |
| O20 | C5 | sing | 1.36Å | 1.37Å | |
| C6 | C5 | doub | 1.36Å | 1.36Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.48Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.48Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.35Å | Aromatic |
| CL19 | C16 | sing | 1.74Å | 1.73Å | |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | N9 | doub | 1.32Å | 1.31Å | Aromatic |
| C2 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| N3 | C7 | sing | 1.36Å | 1.36Å | Aromatic |
| N9 | N8 | sing | 1.29Å | 1.44Å | Aromatic |
| C18 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | N8 | doub | 1.31Å | 1.31Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.50Å | |
| C11 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C13 | sing | 1.53Å | 1.49Å | |
| C10 | C12 | sing | 1.53Å | 1.49Å | |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C24 | C23 | 120.4° | 120.1° |
| C24 | C25 | C26 | 121.1° | 120.1° |
| C25 | C24 | H13 | 119.8° | 120.0° |
| C24 | C25 | H14 | 119.4° | 119.9° |
| C24 | C23 | C22 | 118.6° | 120.0° |
| C24 | C23 | H12 | 120.7° | 120.0° |
| C23 | C24 | H13 | 119.8° | 119.9° |
| C25 | C26 | C21 | 118.0° | 120.0° |
| C26 | C25 | H14 | 119.4° | 120.0° |
| C25 | C26 | H15 | 121.0° | 120.0° |
| C23 | C22 | C21 | 120.5° | 119.9° |
| C23 | C22 | F27 | 119.5° | 120.1° |
| C22 | C23 | H12 | 120.7° | 120.0° |
| C26 | C21 | C22 | 121.3° | 119.8° |
| C26 | C21 | O20 | 119.3° | 120.1° |
| C21 | C26 | H15 | 121.0° | 120.0° |
| C21 | C22 | F27 | 120.0° | 120.0° |
| C22 | C21 | O20 | 119.3° | 120.1° |
| C21 | O20 | C5 | 115.8° | 118.0° |
| O20 | C5 | C6 | 121.7° | 120.4° |
| O20 | C5 | C4 | 119.2° | 120.4° |
| C5 | C6 | C1 | 119.8° | 119.7° |
| C6 | C5 | C4 | 119.1° | 119.1° |
| C5 | C6 | H3 | 120.1° | 120.2° |
| C6 | C1 | C2 | 118.9° | 120.4° |
| C6 | C1 | H1 | 120.6° | 119.8° |
| C1 | C6 | H3 | 120.1° | 120.1° |
| C5 | C4 | N3 | 119.0° | 119.7° |
| C5 | C4 | N9 | 131.8° | 133.5° |
| C1 | C2 | N3 | 122.0° | 120.6° |
| C2 | C1 | H1 | 120.6° | 119.7° |
| C1 | C2 | H2 | 119.0° | 119.7° |
| CL19 | C16 | C17 | 120.0° | 120.0° |
| CL19 | C16 | C15 | 119.5° | 120.0° |
| C16 | C17 | C18 | 118.9° | 120.0° |
| C17 | C16 | C15 | 120.5° | 119.9° |
| C16 | C17 | H10 | 120.5° | 120.0° |
| C17 | C18 | C11 | 120.9° | 120.0° |
| C18 | C17 | H10 | 120.6° | 120.0° |
| C17 | C18 | H11 | 119.5° | 120.0° |
| N3 | C4 | N9 | 109.2° | 106.9° |
| C4 | N3 | C2 | 121.2° | 120.5° |
| C4 | N3 | C7 | 107.7° | 105.9° |
| C4 | N9 | N8 | 106.6° | 109.5° |
| C2 | N3 | C7 | 131.1° | 133.6° |
| N3 | C2 | H2 | 119.0° | 119.7° |
| C16 | C15 | C14 | 120.3° | 120.0° |
| C16 | C15 | H9 | 119.8° | 120.0° |
| N3 | C7 | N8 | 109.2° | 107.5° |
| N3 | C7 | C10 | 125.2° | 126.3° |
| N9 | N8 | C7 | 107.3° | 110.2° |
| C18 | C11 | C14 | 120.0° | 120.0° |
| C18 | C11 | C10 | 119.3° | 120.0° |
| C11 | C18 | H11 | 119.6° | 120.0° |
| C15 | C14 | C11 | 119.4° | 120.0° |
| C15 | C14 | H8 | 120.3° | 120.0° |
| C14 | C15 | H9 | 119.8° | 120.0° |
| N8 | C7 | C10 | 125.5° | 126.2° |
| C7 | C10 | C11 | 110.6° | 115.6° |
| C7 | C10 | C13 | 119.5° | 117.5° |
| C7 | C10 | C12 | 118.4° | 117.5° |
| C14 | C11 | C10 | 120.7° | 120.0° |
| C11 | C14 | H8 | 120.3° | 120.0° |
| C11 | C10 | C13 | 121.2° | 117.5° |
| C11 | C10 | C12 | 119.0° | 117.5° |
| C13 | C10 | C12 | 60.2° | 60.0° |
| C10 | C13 | C12 | 59.8° | 60.0° |
| C10 | C13 | H6 | 120.1° | 117.5° |
| C10 | C13 | H7 | 120.0° | 117.5° |
| C10 | C12 | C13 | 60.0° | 60.0° |
| C10 | C12 | H4 | 120.0° | 117.5° |
| C10 | C12 | H5 | 120.0° | 117.5° |
| C13 | C12 | H4 | 120.0° | 117.5° |
| C13 | C12 | H5 | 120.0° | 117.6° |
| C12 | C13 | H6 | 120.1° | 117.5° |
| C12 | C13 | H7 | 120.0° | 117.5° |
| H4 | C12 | H5 | 109.4° | 115.5° |
| H6 | C13 | H7 | 109.4° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C24 | C23 | H13 | 180.0° | 179.8° |
| C24 | C25 | C26 | H14 | 180.0° | 179.8° |
| C25 | C24 | C23 | C22 | 0.3° | 0.0° |
| C24 | C25 | C26 | C21 | 0.5° | 0.5° |
| C25 | C24 | C23 | H12 | 179.6° | 180.0° |
| C24 | C25 | C26 | H15 | 179.5° | 180.0° |
| C23 | C24 | C25 | C26 | 0.7° | 0.2° |
| C24 | C23 | C22 | H12 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.2° | 0.0° |
| C24 | C23 | C22 | F27 | 179.9° | 180.0° |
| C23 | C24 | C25 | H14 | 179.3° | 180.0° |
| C25 | C26 | C21 | H15 | 180.0° | 179.5° |
| C25 | C26 | C21 | C22 | 0.1° | 0.5° |
| C25 | C26 | C21 | O20 | 179.2° | 179.7° |
| C26 | C25 | C24 | H13 | 179.3° | 180.0° |
| C23 | C22 | C21 | C26 | 0.5° | 0.3° |
| C23 | C22 | C21 | F27 | 179.6° | 180.0° |
| C23 | C22 | C21 | O20 | 179.5° | 180.0° |
| C22 | C23 | C24 | H13 | 179.6° | 179.7° |
| C26 | C21 | C22 | O20 | 179.0° | 179.7° |
| C26 | C21 | C22 | F27 | 179.9° | 179.7° |
| C26 | C21 | O20 | C5 | 68.2° | 6.5° |
| C21 | C26 | C25 | H14 | 179.5° | 179.7° |
| C22 | C21 | O20 | C5 | 110.9° | 173.8° |
| C21 | C22 | C23 | H12 | 179.8° | 180.0° |
| C22 | C21 | C26 | H15 | 179.9° | 180.0° |
| F27 | C22 | C21 | O20 | 0.9° | 0.0° |
| F27 | C22 | C23 | H12 | 0.2° | 0.0° |
| C21 | O20 | C5 | C6 | 27.9° | 119.0° |
| C21 | O20 | C5 | C4 | 152.3° | 61.2° |
| O20 | C21 | C26 | H15 | 0.9° | 0.3° |
| O20 | C5 | C6 | C4 | 179.7° | 179.8° |
| O20 | C5 | C6 | C1 | 179.3° | 179.7° |
| O20 | C5 | C4 | N3 | 179.4° | 179.9° |
| O20 | C5 | C4 | N9 | 0.2° | 0.1° |
| O20 | C5 | C6 | H3 | 0.7° | 0.2° |
| C5 | C6 | C1 | H3 | 180.0° | 179.4° |
| C5 | C6 | C1 | C2 | 0.5° | 0.5° |
| C6 | C5 | C4 | N3 | 0.3° | 0.3° |
| C6 | C5 | C4 | N9 | 179.9° | 179.7° |
| C5 | C6 | C1 | H1 | 179.5° | 179.7° |
| C1 | C6 | C5 | C4 | 0.4° | 0.5° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | N3 | 0.5° | 0.2° |
| C6 | C1 | C2 | H2 | 179.5° | 179.7° |
| C5 | C4 | N3 | N9 | 179.7° | 180.0° |
| C5 | C4 | N3 | C2 | 0.3° | 0.0° |
| C5 | C4 | N3 | C7 | 179.2° | 180.0° |
| C5 | C4 | N9 | N8 | 179.9° | 180.0° |
| C4 | C5 | C6 | H3 | 179.6° | 180.0° |
| C1 | C2 | N3 | C4 | 0.4° | 0.0° |
| C1 | C2 | N3 | H2 | 180.0° | 180.0° |
| C1 | C2 | N3 | C7 | 178.9° | 179.9° |
| C2 | C1 | C6 | H3 | 179.5° | 180.0° |
| CL19 | C16 | C17 | C15 | 179.1° | 179.9° |
| CL19 | C16 | C17 | C18 | 179.5° | 179.8° |
| CL19 | C16 | C15 | C14 | 179.7° | 180.0° |
| CL19 | C16 | C15 | H9 | 0.3° | 0.1° |
| CL19 | C16 | C17 | H10 | 0.5° | 0.1° |
| C16 | C17 | C18 | H10 | 180.0° | 179.7° |
| C16 | C17 | C18 | C11 | 0.4° | 0.6° |
| C17 | C16 | C15 | C14 | 0.6° | 0.1° |
| C17 | C16 | C15 | H9 | 179.4° | 180.0° |
| C16 | C17 | C18 | H11 | 179.6° | 180.0° |
| C18 | C17 | C16 | C15 | 0.4° | 0.3° |
| C17 | C18 | C11 | H11 | 180.0° | 179.4° |
| C17 | C18 | C11 | C14 | 0.6° | 0.6° |
| C17 | C18 | C11 | C10 | 179.7° | 179.7° |
| C4 | N3 | C2 | C7 | 179.3° | 180.0° |
| N3 | C4 | N9 | N8 | 0.4° | 0.0° |
| C4 | N3 | C7 | N8 | 1.4° | 0.0° |
| C4 | N3 | C7 | C10 | 178.3° | 180.0° |
| C4 | N3 | C2 | H2 | 179.6° | 180.0° |
| N9 | C4 | N3 | C2 | 180.0° | 180.0° |
| N9 | C4 | N3 | C7 | 0.6° | 0.0° |
| C4 | N9 | N8 | C7 | 1.2° | 0.0° |
| C2 | N3 | C7 | N8 | 179.3° | 180.0° |
| C2 | N3 | C7 | C10 | 2.3° | 0.0° |
| N3 | C2 | C1 | H1 | 179.5° | 180.0° |
| C16 | C15 | C14 | H9 | 180.0° | 179.9° |
| C16 | C15 | C14 | C11 | 0.8° | 0.1° |
| C16 | C15 | C14 | H8 | 179.2° | 180.0° |
| C15 | C16 | C17 | H10 | 179.6° | 180.0° |
| N3 | C7 | N8 | N9 | 1.6° | 0.0° |
| N3 | C7 | N8 | C10 | 176.9° | 180.0° |
| N3 | C7 | C10 | C11 | 62.6° | 89.9° |
| N3 | C7 | C10 | C13 | 85.2° | 55.7° |
| N3 | C7 | C10 | C12 | 155.1° | 124.3° |
| C7 | N3 | C2 | H2 | 1.1° | 0.0° |
| N9 | N8 | C7 | C10 | 178.5° | 180.0° |
| C18 | C11 | C14 | C15 | 0.8° | 0.3° |
| C18 | C11 | C10 | C7 | 39.3° | 124.8° |
| C18 | C11 | C14 | C10 | 179.1° | 179.7° |
| C18 | C11 | C10 | C13 | 173.5° | 20.8° |
| C18 | C11 | C10 | C12 | 102.8° | 89.4° |
| C18 | C11 | C14 | H8 | 179.2° | 179.8° |
| C11 | C18 | C17 | H10 | 179.6° | 179.7° |
| C15 | C14 | C11 | H8 | 180.0° | 179.9° |
| C15 | C14 | C11 | C10 | 179.9° | 180.0° |
| N8 | C7 | C10 | C11 | 113.8° | 90.1° |
| N8 | C7 | C10 | C13 | 98.3° | 124.3° |
| N8 | C7 | C10 | C12 | 28.5° | 55.7° |
| C7 | C10 | C11 | C14 | 139.9° | 55.5° |
| C7 | C10 | C11 | C13 | 147.2° | 145.6° |
| C7 | C10 | C11 | C12 | 142.0° | 145.8° |
| C7 | C10 | C13 | C12 | 107.8° | 107.5° |
| C7 | C10 | C12 | H4 | 141.0° | 145.0° |
| C7 | C10 | C12 | H5 | 0.0° | 0.1° |
| C7 | C10 | C13 | H6 | 1.6° | 0.0° |
| C7 | C10 | C13 | H7 | 142.8° | 145.0° |
| C14 | C11 | C10 | C13 | 7.4° | 158.8° |
| C14 | C11 | C10 | C12 | 78.1° | 90.2° |
| C11 | C14 | C15 | H9 | 179.2° | 180.0° |
| C14 | C11 | C18 | H11 | 179.4° | 180.0° |
| C11 | C10 | C13 | C12 | 107.8° | 107.5° |
| C11 | C10 | C12 | H4 | 1.9° | 0.1° |
| C11 | C10 | C12 | H5 | 139.1° | 145.0° |
| C11 | C10 | C13 | H6 | 142.8° | 145.0° |
| C11 | C10 | C13 | H7 | 1.6° | 0.0° |
| C10 | C11 | C14 | H8 | 0.1° | 0.1° |
| C10 | C11 | C18 | H11 | 0.3° | 0.3° |
| C10 | C13 | C12 | H6 | 109.4° | 107.5° |
| C10 | C13 | C12 | H7 | 109.4° | 107.5° |
| C13 | C10 | C12 | H4 | 109.5° | 107.5° |
| C13 | C10 | C12 | H5 | 109.5° | 107.6° |
| C10 | C13 | H6 | H7 | 144.8° | 145.7° |
| C10 | C12 | H4 | H5 | 144.7° | 145.6° |
| C13 | C12 | H4 | H5 | 144.7° | 145.8° |
| C12 | C13 | H6 | H7 | 144.8° | 145.6° |
| H1 | C1 | C2 | H2 | 0.5° | 0.0° |
| H1 | C1 | C6 | H3 | 0.5° | 0.3° |
| H4 | C12 | C13 | H6 | 141.1° | 145.0° |
| H4 | C12 | C13 | H7 | 0.1° | 0.0° |
| H5 | C12 | C13 | H6 | 0.0° | 0.1° |
| H5 | C12 | C13 | H7 | 141.1° | 145.0° |
| H8 | C14 | C15 | H9 | 0.8° | 0.1° |
| H10 | C17 | C18 | H11 | 0.4° | 0.3° |
| H12 | C23 | C24 | H13 | 0.4° | 0.3° |
| H13 | C24 | C25 | H14 | 0.7° | 0.2° |
| H14 | C25 | C26 | H15 | 0.5° | 0.2° |
