KER
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.36Å | |
| C1 | C6 | sing | 1.42Å | 1.40Å | |
| C2 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | N4 | sing | 1.28Å | 1.30Å | |
| N3 | C15 | sing | 1.40Å | 1.40Å | |
| N4 | C5 | doub | 1.32Å | 1.32Å | |
| C5 | C6 | sing | 1.47Å | 1.49Å | |
| C5 | C8 | sing | 1.48Å | 1.47Å | |
| C6 | O7 | doub | 1.22Å | 1.23Å | |
| C8 | N9 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| N9 | N10 | sing | 1.40Å | 1.40Å | Aromatic |
| N9 | C13 | sing | 1.40Å | 1.41Å | |
| N10 | C11 | doub | 1.31Å | 1.32Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | O17 | sing | 1.43Å | 1.40Å | |
| C14 | F19 | sing | 1.40Å | 1.41Å | |
| C14 | F20 | sing | 1.40Å | 1.41Å | |
| C14 | F21 | sing | 1.40Å | 1.38Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| O17 | C18 | sing | 1.36Å | 1.37Å | |
| C18 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | F28 | sing | 1.35Å | 1.39Å | |
| C26 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | F31 | sing | 1.35Å | 1.36Å | |
| C29 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| C30 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.2° | 117.8° |
| C1 | C2 | N3 | 123.1° | 120.8° |
| C2 | C1 | H4 | 121.4° | 121.1° |
| C1 | C2 | H5 | 118.4° | 119.6° |
| C1 | C6 | C5 | 117.0° | 117.2° |
| C1 | C6 | O7 | 121.2° | 121.4° |
| C6 | C1 | H4 | 121.4° | 121.1° |
| C2 | N3 | N4 | 121.0° | 123.4° |
| C2 | N3 | C15 | 122.2° | 118.3° |
| N3 | C2 | H5 | 118.4° | 119.6° |
| N4 | N3 | C15 | 116.5° | 118.3° |
| N3 | N4 | C5 | 122.3° | 122.1° |
| N3 | C15 | C16 | 118.6° | 120.0° |
| N3 | C15 | C22 | 121.2° | 120.0° |
| N4 | C5 | C6 | 119.1° | 118.7° |
| N4 | C5 | C8 | 117.6° | 120.6° |
| C6 | C5 | C8 | 123.1° | 120.6° |
| C5 | C6 | O7 | 121.7° | 121.4° |
| C5 | C8 | N9 | 127.9° | 126.5° |
| C5 | C8 | C12 | 123.9° | 126.4° |
| N9 | C8 | C12 | 108.2° | 107.1° |
| C8 | N9 | N10 | 106.0° | 107.8° |
| C8 | N9 | C13 | 129.4° | 126.1° |
| C8 | C12 | C11 | 107.4° | 107.7° |
| C8 | C12 | H7 | 126.3° | 126.2° |
| N10 | N9 | C13 | 124.6° | 126.1° |
| N9 | N10 | C11 | 109.7° | 108.8° |
| N9 | C13 | C25 | 120.4° | 120.1° |
| N9 | C13 | C26 | 119.7° | 120.0° |
| N10 | C11 | C12 | 108.8° | 108.7° |
| N10 | C11 | H6 | 125.6° | 125.7° |
| C12 | C11 | H6 | 125.6° | 125.6° |
| C11 | C12 | H7 | 126.3° | 126.2° |
| C25 | C13 | C26 | 119.9° | 119.8° |
| C13 | C25 | C27 | 121.6° | 120.0° |
| C13 | C25 | F28 | 121.2° | 120.0° |
| C13 | C26 | C29 | 117.6° | 119.9° |
| C13 | C26 | H3 | 121.2° | 120.0° |
| O17 | C14 | F19 | 102.0° | 109.5° |
| O17 | C14 | F20 | 105.3° | 109.5° |
| O17 | C14 | F21 | 114.4° | 109.5° |
| C14 | O17 | C18 | 116.1° | 117.0° |
| F19 | C14 | F20 | 121.4° | 109.5° |
| F19 | C14 | F21 | 108.7° | 109.5° |
| F20 | C14 | F21 | 105.3° | 109.4° |
| C16 | C15 | C22 | 120.1° | 119.9° |
| C15 | C16 | C18 | 118.4° | 119.8° |
| C15 | C16 | H8 | 120.8° | 120.1° |
| C15 | C22 | C23 | 121.5° | 120.0° |
| C15 | C22 | H1 | 119.2° | 120.0° |
| C16 | C18 | O17 | 118.4° | 120.0° |
| C16 | C18 | C24 | 122.4° | 120.0° |
| C18 | C16 | H8 | 120.8° | 120.1° |
| O17 | C18 | C24 | 119.1° | 120.0° |
| C18 | C24 | C23 | 118.8° | 120.1° |
| C18 | C24 | H2 | 120.6° | 119.9° |
| C22 | C23 | C24 | 118.7° | 120.1° |
| C23 | C22 | H1 | 119.3° | 120.0° |
| C22 | C23 | H9 | 120.6° | 120.0° |
| C23 | C24 | H2 | 120.6° | 120.0° |
| C24 | C23 | H9 | 120.7° | 119.9° |
| C27 | C25 | F28 | 117.3° | 120.0° |
| C25 | C27 | C30 | 119.1° | 120.0° |
| C25 | C27 | H10 | 120.4° | 120.0° |
| C26 | C29 | F31 | 120.0° | 120.0° |
| C26 | C29 | C30 | 122.4° | 120.1° |
| C29 | C26 | H3 | 121.2° | 120.1° |
| C27 | C30 | C29 | 119.3° | 120.1° |
| C30 | C27 | H10 | 120.4° | 119.9° |
| C27 | C30 | H11 | 120.4° | 119.9° |
| F31 | C29 | C30 | 117.5° | 119.9° |
| C29 | C30 | H11 | 120.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H4 | 180.0° | 179.4° |
| C1 | C2 | N3 | H5 | 180.0° | 180.0° |
| C1 | C2 | N3 | N4 | 4.3° | 0.0° |
| C1 | C2 | N3 | C15 | 178.2° | 179.7° |
| C2 | C1 | C6 | C5 | 0.0° | 0.7° |
| C2 | C1 | C6 | O7 | 177.0° | 179.3° |
| C6 | C1 | C2 | N3 | 1.5° | 0.5° |
| C1 | C6 | C5 | N4 | 1.3° | 0.4° |
| C1 | C6 | C5 | O7 | 177.0° | 180.0° |
| C1 | C6 | C5 | C8 | 177.4° | 180.0° |
| C6 | C1 | C2 | H5 | 178.5° | 179.5° |
| C2 | N3 | N4 | C15 | 174.2° | 179.7° |
| C2 | N3 | N4 | C5 | 5.7° | 0.3° |
| C2 | N3 | C15 | C16 | 36.5° | 6.5° |
| C2 | N3 | C15 | C22 | 147.8° | 173.8° |
| N3 | C2 | C1 | H4 | 178.5° | 180.0° |
| N3 | N4 | C5 | C6 | 4.2° | 0.1° |
| N3 | N4 | C5 | C8 | 179.5° | 179.5° |
| N4 | N3 | C15 | C16 | 137.5° | 173.2° |
| N4 | N3 | C15 | C22 | 38.1° | 6.5° |
| N4 | N3 | C2 | H5 | 175.7° | 179.9° |
| C15 | N3 | N4 | C5 | 179.9° | 180.0° |
| N3 | C15 | C16 | C22 | 175.7° | 179.7° |
| N3 | C15 | C16 | C18 | 176.7° | 180.0° |
| N3 | C15 | C22 | C23 | 177.5° | 180.0° |
| N3 | C15 | C22 | H1 | 2.6° | 0.0° |
| C15 | N3 | C2 | H5 | 1.9° | 0.3° |
| N3 | C15 | C16 | H8 | 3.2° | 0.0° |
| N4 | C5 | C6 | C8 | 176.1° | 179.6° |
| N4 | C5 | C6 | O7 | 175.7° | 179.6° |
| N4 | C5 | C8 | N9 | 35.2° | 39.4° |
| N4 | C5 | C8 | C12 | 143.8° | 140.9° |
| C6 | C5 | C8 | N9 | 148.7° | 140.1° |
| C6 | C5 | C8 | C12 | 32.3° | 39.6° |
| C5 | C6 | C1 | H4 | 180.0° | 179.8° |
| C8 | C5 | C6 | O7 | 0.4° | 0.0° |
| C5 | C8 | N9 | C12 | 179.1° | 179.8° |
| C5 | C8 | N9 | N10 | 178.0° | 180.0° |
| C5 | C8 | N9 | C13 | 2.2° | 0.1° |
| C5 | C8 | C12 | C11 | 178.1° | 179.9° |
| C5 | C8 | C12 | H7 | 1.9° | 0.0° |
| O7 | C6 | C1 | H4 | 3.0° | 0.1° |
| C8 | N9 | N10 | C13 | 179.9° | 180.0° |
| C8 | N9 | N10 | C11 | 0.8° | 0.0° |
| N9 | C8 | C12 | C11 | 1.1° | 0.3° |
| C8 | N9 | C13 | C25 | 72.7° | 132.1° |
| C8 | N9 | C13 | C26 | 107.7° | 47.6° |
| N9 | C8 | C12 | H7 | 178.9° | 179.7° |
| C12 | C8 | N9 | N10 | 1.2° | 0.2° |
| C12 | C8 | N9 | C13 | 178.7° | 179.8° |
| C8 | C12 | C11 | N10 | 0.6° | 0.3° |
| C8 | C12 | C11 | H7 | 180.0° | 179.9° |
| C8 | C12 | C11 | H6 | 179.4° | 179.8° |
| N9 | N10 | C11 | C12 | 0.1° | 0.2° |
| N10 | N9 | C13 | C25 | 107.1° | 47.9° |
| N10 | N9 | C13 | C26 | 72.5° | 132.4° |
| N9 | N10 | C11 | H6 | 179.9° | 180.0° |
| C13 | N9 | N10 | C11 | 179.0° | 180.0° |
| N9 | C13 | C25 | C26 | 179.6° | 179.7° |
| N9 | C13 | C25 | C27 | 177.9° | 179.7° |
| N9 | C13 | C25 | F28 | 0.0° | 0.3° |
| N9 | C13 | C26 | C29 | 178.7° | 179.7° |
| N9 | C13 | C26 | H3 | 1.3° | 0.2° |
| N10 | C11 | C12 | H6 | 180.0° | 179.8° |
| N10 | C11 | C12 | H7 | 179.4° | 179.7° |
| C13 | C25 | C27 | F28 | 178.1° | 180.0° |
| C25 | C13 | C26 | C29 | 0.9° | 0.0° |
| C13 | C25 | C27 | C30 | 2.9° | 0.1° |
| C25 | C13 | C26 | H3 | 179.1° | 179.9° |
| C13 | C25 | C27 | H10 | 177.1° | 180.0° |
| C26 | C13 | C25 | C27 | 1.7° | 0.0° |
| C26 | C13 | C25 | F28 | 179.7° | 180.0° |
| C13 | C26 | C29 | H3 | 180.0° | 179.9° |
| C13 | C26 | C29 | F31 | 178.4° | 180.0° |
| C13 | C26 | C29 | C30 | 1.4° | 0.0° |
| O17 | C14 | F19 | F20 | 116.5° | 120.0° |
| O17 | C14 | F19 | F21 | 121.2° | 120.1° |
| O17 | C14 | F20 | F21 | 121.3° | 120.0° |
| C14 | O17 | C18 | C16 | 94.7° | 180.0° |
| C14 | O17 | C18 | C24 | 87.1° | 0.0° |
| F19 | C14 | F20 | F21 | 123.9° | 120.0° |
| F19 | C14 | O17 | C18 | 37.1° | 60.0° |
| F20 | C14 | O17 | C18 | 90.5° | 180.0° |
| F21 | C14 | O17 | C18 | 154.3° | 60.0° |
| C15 | C16 | C18 | H8 | 180.0° | 180.0° |
| C15 | C16 | C18 | O17 | 178.2° | 180.0° |
| C15 | C16 | C18 | C24 | 0.1° | 0.0° |
| C16 | C15 | C22 | C23 | 1.8° | 0.2° |
| C16 | C15 | C22 | H1 | 178.2° | 179.7° |
| C22 | C15 | C16 | C18 | 1.0° | 0.3° |
| C15 | C22 | C23 | H1 | 180.0° | 179.9° |
| C15 | C22 | C23 | C24 | 1.5° | 0.1° |
| C22 | C15 | C16 | H8 | 179.0° | 179.7° |
| C15 | C22 | C23 | H9 | 178.5° | 180.0° |
| C16 | C18 | O17 | C24 | 178.1° | 180.0° |
| C16 | C18 | C24 | C23 | 0.4° | 0.3° |
| C16 | C18 | C24 | H2 | 179.6° | 180.0° |
| O17 | C18 | C24 | C23 | 178.4° | 179.7° |
| O17 | C18 | C24 | H2 | 1.6° | 0.0° |
| O17 | C18 | C16 | H8 | 1.9° | 0.1° |
| C18 | C24 | C23 | C22 | 0.4° | 0.3° |
| C18 | C24 | C23 | H2 | 180.0° | 179.7° |
| C24 | C18 | C16 | H8 | 179.9° | 180.0° |
| C18 | C24 | C23 | H9 | 179.6° | 179.7° |
| C22 | C23 | C24 | H9 | 180.0° | 180.0° |
| C22 | C23 | C24 | H2 | 179.6° | 179.9° |
| C24 | C23 | C22 | H1 | 178.5° | 180.0° |
| C25 | C27 | C30 | H10 | 180.0° | 179.9° |
| C25 | C27 | C30 | C29 | 3.3° | 0.1° |
| C25 | C27 | C30 | H11 | 176.7° | 180.0° |
| F28 | C25 | C27 | C30 | 179.1° | 179.9° |
| F28 | C25 | C27 | H10 | 0.9° | 0.0° |
| C26 | C29 | C30 | C27 | 2.6° | 0.1° |
| C26 | C29 | F31 | C30 | 179.9° | 180.0° |
| C26 | C29 | C30 | H11 | 177.4° | 180.0° |
| C27 | C30 | C29 | F31 | 177.2° | 179.9° |
| C27 | C30 | C29 | H11 | 180.0° | 179.9° |
| F31 | C29 | C26 | H3 | 1.5° | 0.0° |
| F31 | C29 | C30 | H11 | 2.8° | 0.0° |
| C30 | C29 | C26 | H3 | 178.6° | 180.0° |
| C29 | C30 | C27 | H10 | 176.7° | 180.0° |
| H1 | C22 | C23 | H9 | 1.5° | 0.1° |
| H2 | C24 | C23 | H9 | 0.4° | 0.0° |
| H4 | C1 | C2 | H5 | 1.4° | 0.1° |
| H6 | C11 | C12 | H7 | 0.6° | 0.1° |
| H10 | C27 | C30 | H11 | 3.3° | 0.1° |
