77K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C6 | sing | 1.36Å | 1.36Å | |
| C24 | N17 | sing | 1.47Å | 1.46Å | |
| C24 | C20 | sing | 1.51Å | 1.50Å | |
| N17 | C16 | sing | 1.35Å | 1.34Å | |
| O14 | C1 | sing | 1.36Å | 1.36Å | |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C5 | sing | 1.48Å | 1.47Å | |
| C16 | O18 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C20 | N19 | sing | 1.34Å | 1.34Å | Aromatic |
| C20 | C23 | doub | 1.35Å | 1.34Å | Aromatic |
| N19 | C22 | doub | 1.31Å | 1.31Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.48Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | N21 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | N21 | sing | 1.35Å | 1.35Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| N21 | C25 | sing | 1.46Å | 1.47Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | F13 | sing | 1.35Å | 1.36Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| O14 | H10 | sing | 0.97Å | 0.95Å | |
| O15 | H11 | sing | 0.97Å | 0.95Å | |
| N17 | H12 | sing | 0.97Å | 1.00Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C6 | C1 | 118.0° | 120.0° |
| O15 | C6 | C5 | 123.2° | 120.1° |
| C6 | O15 | H11 | 109.5° | 114.0° |
| N17 | C24 | C20 | 112.1° | 109.5° |
| C24 | N17 | C16 | 121.4° | 120.0° |
| N17 | C24 | H4 | 108.8° | 109.5° |
| N17 | C24 | H5 | 108.8° | 109.5° |
| C24 | N17 | H12 | 119.3° | 120.0° |
| C24 | C20 | N19 | 124.4° | 126.0° |
| C24 | C20 | C23 | 126.9° | 126.0° |
| C20 | C24 | H4 | 108.8° | 109.5° |
| C20 | C24 | H5 | 108.8° | 109.5° |
| N17 | C16 | C5 | 118.1° | 120.0° |
| N17 | C16 | O18 | 120.9° | 120.1° |
| C16 | N17 | H12 | 119.3° | 120.0° |
| O14 | C1 | C6 | 118.5° | 119.9° |
| O14 | C1 | C2 | 120.2° | 119.9° |
| C1 | O14 | H10 | 109.5° | 114.0° |
| C1 | C6 | C5 | 118.8° | 119.9° |
| C6 | C1 | C2 | 121.3° | 120.1° |
| C6 | C5 | C16 | 123.2° | 120.1° |
| C6 | C5 | C4 | 119.8° | 119.8° |
| C5 | C16 | O18 | 120.8° | 119.9° |
| C16 | C5 | C4 | 117.0° | 120.1° |
| C1 | C2 | C3 | 119.7° | 120.2° |
| C1 | C2 | H6 | 120.2° | 119.9° |
| C5 | C4 | C3 | 120.8° | 119.9° |
| C5 | C4 | H1 | 119.5° | 120.1° |
| N19 | C20 | C23 | 108.7° | 108.1° |
| C20 | N19 | C22 | 109.1° | 109.2° |
| C20 | C23 | N21 | 106.5° | 106.8° |
| C20 | C23 | H13 | 126.7° | 126.6° |
| N19 | C22 | N21 | 108.4° | 108.7° |
| N19 | C22 | H3 | 125.8° | 125.6° |
| C2 | C3 | C4 | 119.6° | 120.1° |
| C2 | C3 | C7 | 119.0° | 120.0° |
| C3 | C2 | H6 | 120.2° | 119.9° |
| C4 | C3 | C7 | 121.4° | 119.9° |
| C3 | C4 | H1 | 119.6° | 120.1° |
| C3 | C7 | C8 | 119.4° | 120.1° |
| C3 | C7 | C12 | 119.7° | 120.1° |
| C7 | C8 | C9 | 120.1° | 119.9° |
| C8 | C7 | C12 | 120.8° | 119.8° |
| C7 | C8 | H2 | 119.9° | 120.0° |
| C8 | C9 | C10 | 118.8° | 120.1° |
| C9 | C8 | H2 | 120.0° | 120.0° |
| C8 | C9 | H7 | 120.6° | 120.0° |
| C23 | N21 | C22 | 107.3° | 107.2° |
| C23 | N21 | C25 | 128.4° | 126.4° |
| N21 | C23 | H13 | 126.7° | 126.6° |
| C7 | C12 | C11 | 118.6° | 119.9° |
| C7 | C12 | H9 | 120.7° | 120.1° |
| C22 | N21 | C25 | 124.2° | 126.3° |
| N21 | C22 | H3 | 125.8° | 125.7° |
| C9 | C10 | C11 | 121.2° | 120.2° |
| C9 | C10 | F13 | 119.4° | 119.9° |
| C10 | C9 | H7 | 120.6° | 119.9° |
| N21 | C25 | H14 | 109.5° | 109.5° |
| N21 | C25 | H15 | 109.5° | 109.4° |
| N21 | C25 | H16 | 109.5° | 109.5° |
| C12 | C11 | C10 | 120.4° | 120.1° |
| C12 | C11 | H8 | 119.8° | 119.9° |
| C11 | C12 | H9 | 120.7° | 120.1° |
| C11 | C10 | F13 | 119.4° | 119.9° |
| C10 | C11 | H8 | 119.8° | 120.0° |
| H4 | C24 | H5 | 109.5° | 109.4° |
| H14 | C25 | H15 | 109.5° | 109.4° |
| H14 | C25 | H16 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C6 | C1 | O14 | 1.9° | 0.0° |
| O15 | C6 | C1 | C5 | 177.3° | 180.0° |
| O15 | C6 | C5 | C16 | 1.3° | 0.0° |
| O15 | C6 | C1 | C2 | 178.7° | 179.9° |
| O15 | C6 | C5 | C4 | 178.7° | 180.0° |
| N17 | C24 | C20 | H4 | 120.4° | 120.1° |
| N17 | C24 | C20 | H5 | 120.4° | 120.0° |
| C24 | N17 | C16 | H12 | 180.0° | 180.0° |
| C24 | N17 | C16 | C5 | 177.8° | 180.0° |
| C24 | N17 | C16 | O18 | 1.2° | 0.1° |
| N17 | C24 | C20 | N19 | 178.4° | 85.0° |
| N17 | C24 | C20 | C23 | 1.0° | 94.7° |
| N17 | C24 | H4 | H5 | 118.8° | 120.0° |
| C20 | C24 | N17 | C16 | 74.2° | 180.0° |
| C24 | C20 | N19 | C23 | 179.5° | 179.7° |
| C24 | C20 | N19 | C22 | 179.3° | 179.7° |
| C24 | C20 | C23 | N21 | 179.7° | 179.7° |
| C20 | C24 | H4 | H5 | 118.8° | 120.0° |
| C20 | C24 | N17 | H12 | 105.9° | 0.0° |
| C24 | C20 | C23 | H13 | 0.3° | 0.3° |
| N17 | C16 | C5 | C6 | 14.0° | 180.0° |
| N17 | C16 | C5 | O18 | 176.6° | 179.9° |
| N17 | C16 | C5 | C4 | 166.0° | 0.0° |
| C16 | N17 | C24 | H4 | 165.5° | 59.9° |
| C16 | N17 | C24 | H5 | 46.2° | 60.0° |
| O14 | C1 | C6 | C2 | 179.4° | 179.9° |
| O14 | C1 | C6 | C5 | 179.2° | 180.0° |
| O14 | C1 | C2 | C3 | 178.9° | 180.0° |
| O14 | C1 | C2 | H6 | 1.1° | 0.1° |
| C1 | C6 | C5 | C16 | 178.4° | 180.0° |
| C1 | C6 | C5 | C4 | 1.6° | 0.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.1° |
| C6 | C1 | C2 | H6 | 179.5° | 180.0° |
| C6 | C1 | O14 | H10 | 180.0° | 90.0° |
| C1 | C6 | O15 | H11 | 180.0° | 90.0° |
| C6 | C5 | C16 | C4 | 180.0° | 179.9° |
| C6 | C5 | C16 | O18 | 169.4° | 0.1° |
| C5 | C6 | C1 | C2 | 1.4° | 0.1° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.8° |
| C5 | C6 | O15 | H11 | 2.9° | 90.0° |
| C16 | C5 | C4 | C3 | 180.0° | 180.0° |
| C16 | C5 | C4 | H1 | 0.0° | 0.3° |
| C5 | C16 | N17 | H12 | 2.2° | 0.0° |
| O18 | C16 | C5 | C4 | 10.6° | 180.0° |
| O18 | C16 | N17 | H12 | 178.8° | 180.0° |
| C1 | C2 | C3 | H6 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 2.1° | 0.1° |
| C1 | C2 | C3 | C7 | 179.5° | 179.7° |
| C2 | C1 | O14 | H10 | 0.6° | 90.1° |
| C5 | C4 | C3 | C2 | 1.9° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C7 | 179.2° | 179.8° |
| N19 | C20 | C23 | N21 | 0.2° | 0.0° |
| C20 | N19 | C22 | N21 | 1.7° | 0.1° |
| C20 | N19 | C22 | H3 | 178.3° | 180.0° |
| N19 | C20 | C24 | H4 | 58.0° | 35.0° |
| N19 | C20 | C24 | H5 | 61.2° | 155.0° |
| N19 | C20 | C23 | H13 | 179.8° | 179.9° |
| C23 | C20 | N19 | C22 | 1.2° | 0.0° |
| C20 | C23 | N21 | H13 | 180.0° | 179.9° |
| C20 | C23 | N21 | C22 | 0.8° | 0.0° |
| C20 | C23 | N21 | C25 | 179.4° | 180.0° |
| C23 | C20 | C24 | H4 | 121.4° | 145.3° |
| C23 | C20 | C24 | H5 | 119.4° | 25.3° |
| N19 | C22 | N21 | C23 | 1.5° | 0.1° |
| N19 | C22 | N21 | H3 | 180.0° | 179.9° |
| N19 | C22 | N21 | C25 | 179.8° | 180.0° |
| C2 | C3 | C4 | C7 | 177.3° | 179.8° |
| C2 | C3 | C7 | C8 | 36.0° | 179.5° |
| C2 | C3 | C7 | C12 | 144.0° | 0.2° |
| C2 | C3 | C4 | H1 | 178.1° | 179.8° |
| C4 | C3 | C7 | C8 | 146.7° | 0.3° |
| C4 | C3 | C7 | C12 | 33.3° | 180.0° |
| C4 | C3 | C2 | H6 | 177.8° | 180.0° |
| C3 | C7 | C8 | C12 | 180.0° | 179.7° |
| C3 | C7 | C8 | C9 | 178.2° | 179.7° |
| C3 | C7 | C12 | C11 | 178.5° | 179.7° |
| C7 | C3 | C4 | H1 | 0.8° | 0.0° |
| C3 | C7 | C8 | H2 | 1.8° | 0.3° |
| C7 | C3 | C2 | H6 | 0.5° | 0.2° |
| C3 | C7 | C12 | H9 | 1.5° | 0.3° |
| C7 | C8 | C9 | H2 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.2° | 0.1° |
| C8 | C7 | C12 | C11 | 1.5° | 0.0° |
| C7 | C8 | C9 | H7 | 178.9° | 180.0° |
| C8 | C7 | C12 | H9 | 178.5° | 180.0° |
| C9 | C8 | C7 | C12 | 1.7° | 0.1° |
| C8 | C9 | C10 | H7 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C8 | C9 | C10 | F13 | 179.6° | 179.9° |
| C23 | N21 | C22 | C25 | 178.7° | 180.0° |
| C23 | N21 | C22 | H3 | 178.5° | 179.9° |
| C23 | N21 | C25 | H14 | 180.0° | 90.0° |
| C23 | N21 | C25 | H15 | 60.0° | 30.0° |
| C23 | N21 | C25 | H16 | 60.0° | 150.0° |
| C7 | C12 | C11 | H9 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.7° | 0.1° |
| C12 | C7 | C8 | H2 | 178.3° | 180.0° |
| C7 | C12 | C11 | H8 | 179.3° | 180.0° |
| C22 | N21 | C23 | H13 | 179.2° | 180.0° |
| C22 | N21 | C25 | H14 | 1.6° | 90.0° |
| C22 | N21 | C25 | H15 | 118.4° | 150.0° |
| C22 | N21 | C25 | H16 | 121.6° | 30.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.1° |
| C9 | C10 | C11 | F13 | 179.3° | 179.9° |
| C10 | C9 | C8 | H2 | 178.8° | 180.0° |
| C9 | C10 | C11 | H8 | 179.8° | 180.0° |
| C25 | N21 | C22 | H3 | 0.2° | 0.1° |
| C25 | N21 | C23 | H13 | 0.6° | 0.0° |
| N21 | C25 | H14 | H15 | 120.0° | 119.9° |
| N21 | C25 | H14 | H16 | 120.0° | 120.1° |
| N21 | C25 | H15 | H16 | 120.0° | 120.0° |
| C12 | C11 | C10 | H8 | 180.0° | 179.9° |
| C12 | C11 | C10 | F13 | 179.4° | 180.0° |
| C11 | C10 | C9 | H7 | 179.6° | 180.0° |
| C10 | C11 | C12 | H9 | 179.3° | 180.0° |
| F13 | C10 | C9 | H7 | 0.4° | 0.0° |
| F13 | C10 | C11 | H8 | 0.6° | 0.1° |
| H2 | C8 | C9 | H7 | 1.1° | 0.0° |
| H4 | C24 | N17 | H12 | 14.5° | 120.0° |
| H5 | C24 | N17 | H12 | 133.8° | 120.0° |
| H8 | C11 | C12 | H9 | 0.7° | 0.0° |
| H14 | C25 | H15 | H16 | 120.0° | 120.0° |
