8FI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C24 | doub | 1.36Å | 1.39Å | Aromatic |
| C25 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| N19 | C20 | doub | 1.32Å | 1.34Å | Aromatic |
| N19 | N18 | sing | 1.40Å | 1.34Å | Aromatic |
| C24 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.47Å | 1.38Å | Aromatic |
| N18 | C17 | sing | 1.34Å | 1.32Å | Aromatic |
| C23 | C22 | doub | 1.36Å | 1.39Å | Aromatic |
| C21 | C17 | doub | 1.38Å | 1.45Å | Aromatic |
| C21 | C22 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | N14 | sing | 1.46Å | 1.46Å | |
| N14 | C13 | sing | 1.39Å | 1.47Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C02 | sing | 1.47Å | 1.52Å | |
| C04 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| O03 | C02 | doub | 1.22Å | 1.26Å | |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.54Å | |
| C02 | O01 | sing | 1.35Å | 1.26Å | |
| F10 | C07 | sing | 1.40Å | 1.37Å | |
| F08 | C07 | sing | 1.40Å | 1.35Å | |
| C07 | F09 | sing | 1.40Å | 1.37Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| N14 | H12 | sing | 0.97Å | 1.00Å | |
| N18 | H13 | sing | 0.97Å | 1.00Å | |
| O01 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C25 | C20 | 119.3° | 119.6° |
| C25 | C24 | C23 | 119.8° | 121.8° |
| C25 | C24 | H4 | 120.1° | 119.1° |
| C24 | C25 | H11 | 120.4° | 120.1° |
| C25 | C20 | N19 | 131.7° | 134.7° |
| C25 | C20 | C21 | 121.0° | 118.6° |
| C20 | C25 | H11 | 120.3° | 120.2° |
| C20 | N19 | N18 | 111.1° | 109.0° |
| N19 | C20 | C21 | 107.3° | 106.7° |
| N19 | N18 | C17 | 108.7° | 110.0° |
| N19 | N18 | H13 | 125.7° | 125.1° |
| C24 | C23 | C22 | 121.0° | 121.7° |
| C23 | C24 | H4 | 120.1° | 119.1° |
| C24 | C23 | H10 | 119.5° | 119.1° |
| C20 | C21 | C17 | 105.0° | 106.4° |
| C20 | C21 | C22 | 119.8° | 118.7° |
| N18 | C17 | C21 | 107.9° | 107.9° |
| N18 | C17 | C16 | 125.2° | 126.1° |
| C17 | N18 | H13 | 125.7° | 125.0° |
| C23 | C22 | C21 | 119.3° | 119.5° |
| C23 | C22 | H3 | 120.4° | 120.2° |
| C22 | C23 | H10 | 119.5° | 119.2° |
| C17 | C21 | C22 | 135.2° | 134.8° |
| C21 | C17 | C16 | 126.8° | 126.0° |
| C21 | C22 | H3 | 120.4° | 120.2° |
| C17 | C16 | C15 | 113.7° | 109.4° |
| C17 | C16 | H8 | 108.4° | 109.4° |
| C17 | C16 | H9 | 108.4° | 109.5° |
| C16 | C15 | N14 | 109.4° | 109.4° |
| C16 | C15 | H1 | 109.5° | 109.5° |
| C16 | C15 | H2 | 109.5° | 109.4° |
| C15 | C16 | H8 | 108.4° | 109.5° |
| C15 | C16 | H9 | 108.4° | 109.5° |
| C15 | N14 | C13 | 119.8° | 120.0° |
| N14 | C15 | H1 | 109.5° | 109.5° |
| N14 | C15 | H2 | 109.5° | 109.5° |
| C15 | N14 | H12 | 106.8° | 120.1° |
| N14 | C13 | C12 | 118.9° | 120.2° |
| N14 | C13 | C04 | 120.5° | 120.2° |
| C13 | N14 | H12 | 106.8° | 119.9° |
| C13 | C12 | C11 | 119.6° | 120.1° |
| C12 | C13 | C04 | 120.7° | 119.6° |
| C13 | C12 | H7 | 120.2° | 120.0° |
| C12 | C11 | C06 | 120.1° | 120.4° |
| C12 | C11 | H6 | 120.0° | 119.8° |
| C11 | C12 | H7 | 120.2° | 119.9° |
| C13 | C04 | C02 | 120.0° | 120.1° |
| C13 | C04 | C05 | 119.7° | 119.6° |
| C11 | C06 | C05 | 120.3° | 120.4° |
| C11 | C06 | C07 | 118.7° | 119.8° |
| C06 | C11 | H6 | 120.0° | 119.8° |
| C02 | C04 | C05 | 120.3° | 120.2° |
| C04 | C02 | O03 | 120.3° | 120.1° |
| C04 | C02 | O01 | 119.5° | 120.0° |
| C04 | C05 | C06 | 119.7° | 119.9° |
| C04 | C05 | H5 | 120.2° | 120.0° |
| O03 | C02 | O01 | 120.2° | 120.0° |
| C05 | C06 | C07 | 121.0° | 119.8° |
| C06 | C05 | H5 | 120.2° | 120.1° |
| C06 | C07 | F10 | 109.6° | 109.5° |
| C06 | C07 | F08 | 110.0° | 109.5° |
| C06 | C07 | F09 | 110.6° | 109.5° |
| C02 | O01 | H14 | 109.5° | 117.1° |
| F10 | C07 | F08 | 108.7° | 109.5° |
| F10 | C07 | F09 | 109.5° | 109.5° |
| F08 | C07 | F09 | 108.5° | 109.5° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C25 | C20 | H11 | 180.0° | 180.0° |
| C24 | C25 | C20 | N19 | 179.5° | 179.8° |
| C25 | C24 | C23 | H4 | 180.0° | 180.0° |
| C24 | C25 | C20 | C21 | 0.2° | 0.1° |
| C25 | C24 | C23 | C22 | 0.3° | 0.0° |
| C25 | C24 | C23 | H10 | 179.6° | 180.0° |
| C25 | C20 | N19 | C21 | 179.4° | 179.7° |
| C25 | C20 | N19 | N18 | 179.6° | 179.8° |
| C20 | C25 | C24 | C23 | 0.3° | 0.0° |
| C25 | C20 | C21 | C17 | 179.9° | 179.9° |
| C25 | C20 | C21 | C22 | 0.6° | 0.1° |
| C20 | C25 | C24 | H4 | 179.7° | 180.0° |
| C20 | N19 | N18 | C17 | 0.4° | 0.1° |
| N19 | C20 | C21 | C17 | 0.6° | 0.1° |
| N19 | C20 | C21 | C22 | 179.9° | 179.9° |
| N19 | C20 | C25 | H11 | 0.5° | 0.3° |
| C20 | N19 | N18 | H13 | 179.6° | 179.9° |
| N18 | N19 | C20 | C21 | 0.2° | 0.0° |
| N19 | N18 | C17 | H13 | 180.0° | 180.0° |
| N19 | N18 | C17 | C21 | 0.8° | 0.2° |
| N19 | N18 | C17 | C16 | 179.8° | 180.0° |
| C24 | C23 | C22 | H10 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.1° | 0.0° |
| C24 | C23 | C22 | H3 | 179.9° | 180.0° |
| C23 | C24 | C25 | H11 | 179.7° | 180.0° |
| C20 | C21 | C17 | N18 | 0.8° | 0.2° |
| C20 | C21 | C22 | C23 | 0.6° | 0.0° |
| C20 | C21 | C17 | C22 | 179.1° | 180.0° |
| C20 | C21 | C17 | C16 | 179.7° | 180.0° |
| C20 | C21 | C22 | H3 | 179.4° | 180.0° |
| C21 | C20 | C25 | H11 | 179.8° | 180.0° |
| N18 | C17 | C21 | C16 | 179.4° | 179.8° |
| N18 | C17 | C21 | C22 | 180.0° | 179.8° |
| N18 | C17 | C16 | C15 | 99.1° | 94.8° |
| N18 | C17 | C16 | H8 | 21.5° | 145.3° |
| N18 | C17 | C16 | H9 | 140.3° | 25.2° |
| C23 | C22 | C21 | C17 | 179.6° | 180.0° |
| C23 | C22 | C21 | H3 | 180.0° | 180.0° |
| C22 | C23 | C24 | H4 | 179.6° | 180.0° |
| C21 | C17 | C16 | C15 | 80.2° | 85.0° |
| C17 | C21 | C22 | H3 | 0.4° | 0.0° |
| C21 | C17 | C16 | H8 | 159.1° | 34.9° |
| C21 | C17 | C16 | H9 | 40.4° | 154.9° |
| C21 | C17 | N18 | H13 | 179.3° | 179.8° |
| C22 | C21 | C17 | C16 | 0.6° | 0.0° |
| C21 | C22 | C23 | H10 | 179.9° | 180.0° |
| C17 | C16 | C15 | H8 | 120.6° | 119.9° |
| C17 | C16 | C15 | H9 | 120.6° | 120.0° |
| C17 | C16 | C15 | N14 | 174.6° | 180.0° |
| C17 | C16 | C15 | H1 | 54.6° | 60.0° |
| C17 | C16 | C15 | H2 | 65.4° | 60.0° |
| C17 | C16 | H8 | H9 | 118.1° | 120.0° |
| C16 | C17 | N18 | H13 | 0.2° | 0.0° |
| C16 | C15 | N14 | H1 | 120.0° | 120.0° |
| C16 | C15 | N14 | H2 | 120.0° | 119.9° |
| C16 | C15 | N14 | C13 | 176.9° | 180.0° |
| C16 | C15 | H1 | H2 | 120.0° | 120.0° |
| C15 | C16 | H8 | H9 | 118.1° | 120.1° |
| C16 | C15 | N14 | H12 | 61.6° | 0.1° |
| C15 | N14 | C13 | H12 | 121.5° | 179.9° |
| C15 | N14 | C13 | C12 | 5.0° | 5.8° |
| C15 | N14 | C13 | C04 | 174.1° | 174.5° |
| N14 | C15 | H1 | H2 | 120.0° | 120.1° |
| N14 | C15 | C16 | H8 | 64.8° | 60.1° |
| N14 | C15 | C16 | H9 | 54.0° | 60.0° |
| N14 | C13 | C12 | C04 | 179.1° | 179.8° |
| N14 | C13 | C12 | C11 | 179.8° | 179.7° |
| N14 | C13 | C04 | C02 | 0.3° | 0.3° |
| N14 | C13 | C04 | C05 | 179.3° | 179.8° |
| C13 | N14 | C15 | H1 | 56.9° | 60.0° |
| C13 | N14 | C15 | H2 | 63.1° | 60.1° |
| N14 | C13 | C12 | H7 | 0.2° | 0.2° |
| C13 | C12 | C11 | H7 | 180.0° | 179.9° |
| C13 | C12 | C11 | C06 | 0.6° | 0.0° |
| C12 | C13 | C04 | C02 | 179.4° | 180.0° |
| C12 | C13 | C04 | C05 | 0.3° | 0.0° |
| C13 | C12 | C11 | H6 | 179.4° | 180.0° |
| C12 | C13 | N14 | H12 | 116.5° | 174.2° |
| C11 | C12 | C13 | C04 | 0.7° | 0.0° |
| C12 | C11 | C06 | H6 | 180.0° | 180.0° |
| C12 | C11 | C06 | C05 | 0.1° | 0.0° |
| C12 | C11 | C06 | C07 | 179.6° | 180.0° |
| C13 | C04 | C02 | C05 | 179.7° | 180.0° |
| C13 | C04 | C02 | O03 | 20.5° | 5.8° |
| C13 | C04 | C05 | C06 | 0.3° | 0.0° |
| C13 | C04 | C02 | O01 | 159.5° | 174.3° |
| C13 | C04 | C05 | H5 | 179.8° | 179.9° |
| C04 | C13 | C12 | H7 | 179.4° | 180.0° |
| C04 | C13 | N14 | H12 | 64.4° | 5.6° |
| C11 | C06 | C05 | C04 | 0.3° | 0.0° |
| C11 | C06 | C05 | C07 | 179.7° | 180.0° |
| C11 | C06 | C07 | F10 | 44.0° | 30.0° |
| C11 | C06 | C07 | F08 | 75.4° | 150.0° |
| C11 | C06 | C07 | F09 | 164.9° | 90.0° |
| C11 | C06 | C05 | H5 | 179.7° | 179.9° |
| C06 | C11 | C12 | H7 | 179.4° | 180.0° |
| C04 | C02 | O03 | O01 | 180.0° | 179.9° |
| C02 | C04 | C05 | C06 | 179.9° | 180.0° |
| C02 | C04 | C05 | H5 | 0.1° | 0.0° |
| C04 | C02 | O01 | H14 | 179.9° | 180.0° |
| C05 | C04 | C02 | O03 | 159.1° | 174.2° |
| C04 | C05 | C06 | H5 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 180.0° | 180.0° |
| C05 | C04 | C02 | O01 | 20.8° | 5.7° |
| O03 | C02 | O01 | H14 | 0.0° | 0.1° |
| C05 | C06 | C07 | F10 | 135.7° | 150.0° |
| C05 | C06 | C07 | F08 | 105.0° | 30.0° |
| C05 | C06 | C07 | F09 | 14.8° | 90.0° |
| C05 | C06 | C11 | H6 | 179.9° | 180.0° |
| C06 | C07 | F10 | F08 | 120.2° | 120.0° |
| C06 | C07 | F10 | F09 | 121.5° | 120.0° |
| C06 | C07 | F08 | F09 | 121.1° | 120.0° |
| C07 | C06 | C05 | H5 | 0.0° | 0.1° |
| C07 | C06 | C11 | H6 | 0.4° | 0.0° |
| F10 | C07 | F08 | F09 | 119.0° | 120.0° |
| H1 | C15 | C16 | H8 | 175.2° | 59.9° |
| H1 | C15 | C16 | H9 | 66.0° | 180.0° |
| H1 | C15 | N14 | H12 | 178.4° | 119.9° |
| H2 | C15 | C16 | H8 | 55.2° | 180.0° |
| H2 | C15 | C16 | H9 | 173.9° | 60.0° |
| H2 | C15 | N14 | H12 | 58.4° | 120.0° |
| H3 | C22 | C23 | H10 | 0.1° | 0.0° |
| H4 | C24 | C23 | H10 | 0.4° | 0.0° |
| H4 | C24 | C25 | H11 | 0.3° | 0.0° |
| H6 | C11 | C12 | H7 | 0.6° | 0.0° |
