KBL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | N9 | sing | 1.40Å | 1.42Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | O7 | sing | 1.36Å | 1.37Å | |
| O7 | C8 | sing | 1.43Å | 1.44Å | |
| C8 | F28 | sing | 1.40Å | 1.39Å | |
| C8 | F29 | sing | 1.40Å | 1.39Å | |
| C8 | F30 | sing | 1.40Å | 1.40Å | |
| N9 | N10 | sing | 1.28Å | 1.29Å | |
| N9 | C14 | sing | 1.35Å | 1.38Å | |
| N10 | C11 | doub | 1.32Å | 1.31Å | |
| C11 | C16 | sing | 1.48Å | 1.47Å | |
| C11 | C12 | sing | 1.47Å | 1.47Å | |
| C12 | O15 | doub | 1.22Å | 1.21Å | |
| C12 | C13 | sing | 1.42Å | 1.42Å | |
| C13 | C14 | doub | 1.36Å | 1.36Å | |
| C14 | C27 | sing | 1.51Å | 1.52Å | |
| C16 | N17 | sing | 1.37Å | 1.38Å | Aromatic |
| C16 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| N17 | N18 | sing | 1.40Å | 1.40Å | Aromatic |
| N17 | C21 | sing | 1.40Å | 1.41Å | |
| N18 | C19 | doub | 1.31Å | 1.32Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 120.7° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.2° |
| C2 | C1 | H7 | 119.7° | 120.0° |
| C1 | C2 | H8 | 119.8° | 119.9° |
| C1 | C4 | C5 | 118.9° | 119.9° |
| C1 | C4 | N9 | 118.5° | 120.1° |
| C4 | C1 | H7 | 119.6° | 120.0° |
| C2 | C3 | C6 | 119.9° | 120.1° |
| C3 | C2 | H8 | 119.8° | 119.9° |
| C2 | C3 | H9 | 120.1° | 120.0° |
| C3 | C6 | C5 | 119.5° | 120.0° |
| C3 | C6 | O7 | 120.2° | 120.0° |
| C6 | C3 | H9 | 120.1° | 119.9° |
| C5 | C4 | N9 | 122.5° | 120.1° |
| C4 | C5 | C6 | 120.6° | 119.9° |
| C4 | C5 | H1 | 119.7° | 120.1° |
| C4 | N9 | N10 | 113.0° | 118.3° |
| C4 | N9 | C14 | 124.9° | 118.4° |
| C5 | C6 | O7 | 120.3° | 120.0° |
| C6 | C5 | H1 | 119.7° | 120.1° |
| C6 | O7 | C8 | 120.1° | 117.0° |
| O7 | C8 | F28 | 113.0° | 109.5° |
| O7 | C8 | F29 | 109.2° | 109.5° |
| O7 | C8 | F30 | 111.0° | 109.5° |
| F28 | C8 | F29 | 107.1° | 109.5° |
| F28 | C8 | F30 | 106.9° | 109.4° |
| F29 | C8 | F30 | 109.5° | 109.5° |
| N10 | N9 | C14 | 122.1° | 123.3° |
| N9 | N10 | C11 | 123.2° | 122.1° |
| N9 | C14 | C13 | 120.2° | 120.9° |
| N9 | C14 | C27 | 122.5° | 119.5° |
| N10 | C11 | C16 | 118.3° | 120.6° |
| N10 | C11 | C12 | 118.8° | 118.8° |
| C16 | C11 | C12 | 123.0° | 120.6° |
| C11 | C16 | N17 | 125.3° | 126.4° |
| C11 | C16 | C20 | 126.3° | 126.5° |
| C11 | C12 | O15 | 120.6° | 121.5° |
| C11 | C12 | C13 | 117.3° | 117.2° |
| O15 | C12 | C13 | 122.1° | 121.3° |
| C12 | C13 | C14 | 118.4° | 117.8° |
| C12 | C13 | H2 | 120.8° | 121.1° |
| C13 | C14 | C27 | 117.3° | 119.6° |
| C14 | C13 | H2 | 120.8° | 121.1° |
| C14 | C27 | H13 | 109.5° | 109.5° |
| C14 | C27 | H14 | 109.5° | 109.5° |
| C14 | C27 | H15 | 109.4° | 109.5° |
| N17 | C16 | C20 | 108.3° | 107.1° |
| C16 | N17 | N18 | 106.7° | 107.8° |
| C16 | N17 | C21 | 129.1° | 126.2° |
| C16 | C20 | C19 | 106.9° | 107.7° |
| C16 | C20 | H3 | 126.6° | 126.1° |
| N18 | N17 | C21 | 124.2° | 126.1° |
| N17 | N18 | C19 | 108.9° | 108.7° |
| N17 | C21 | C22 | 118.8° | 120.1° |
| N17 | C21 | C26 | 121.9° | 120.1° |
| N18 | C19 | C20 | 109.2° | 108.7° |
| N18 | C19 | H10 | 125.4° | 125.6° |
| C19 | C20 | H3 | 126.6° | 126.2° |
| C20 | C19 | H10 | 125.4° | 125.7° |
| C22 | C21 | C26 | 119.3° | 119.8° |
| C21 | C22 | C23 | 119.8° | 119.9° |
| C21 | C22 | H4 | 120.1° | 120.0° |
| C21 | C26 | C25 | 120.3° | 120.0° |
| C21 | C26 | H6 | 119.8° | 120.0° |
| C22 | C23 | C24 | 121.4° | 120.1° |
| C23 | C22 | H4 | 120.1° | 120.1° |
| C22 | C23 | H11 | 119.3° | 119.9° |
| C23 | C24 | C25 | 118.2° | 120.2° |
| C23 | C24 | H5 | 120.9° | 119.9° |
| C24 | C23 | H11 | 119.3° | 120.0° |
| C24 | C25 | C26 | 121.0° | 120.0° |
| C25 | C24 | H5 | 120.9° | 119.9° |
| C24 | C25 | H12 | 119.5° | 120.0° |
| C25 | C26 | H6 | 119.8° | 120.0° |
| C26 | C25 | H12 | 119.5° | 120.0° |
| H13 | C27 | H14 | 109.5° | 109.4° |
| H13 | C27 | H15 | 109.5° | 109.5° |
| H14 | C27 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H7 | 180.0° | 179.5° |
| C1 | C2 | C3 | H8 | 180.0° | 179.5° |
| C1 | C2 | C3 | C6 | 0.0° | 0.8° |
| C2 | C1 | C4 | C5 | 2.3° | 0.0° |
| C2 | C1 | C4 | N9 | 178.2° | 179.8° |
| C1 | C2 | C3 | H9 | 180.0° | 180.0° |
| C4 | C1 | C2 | C3 | 1.3° | 0.5° |
| C1 | C4 | C5 | N9 | 175.7° | 179.7° |
| C1 | C4 | C5 | C6 | 1.9° | 0.3° |
| C1 | C4 | N9 | N10 | 45.2° | 124.5° |
| C1 | C4 | N9 | C14 | 136.8° | 55.5° |
| C1 | C4 | C5 | H1 | 178.1° | 179.7° |
| C4 | C1 | C2 | H8 | 178.6° | 180.0° |
| C2 | C3 | C6 | H9 | 180.0° | 179.1° |
| C2 | C3 | C6 | C5 | 0.3° | 0.6° |
| C2 | C3 | C6 | O7 | 179.8° | 179.5° |
| C3 | C2 | C1 | H7 | 178.6° | 180.0° |
| C3 | C6 | C5 | C4 | 0.7° | 0.0° |
| C3 | C6 | C5 | O7 | 179.4° | 180.0° |
| C3 | C6 | O7 | C8 | 82.7° | 0.0° |
| C3 | C6 | C5 | H1 | 179.4° | 180.0° |
| C6 | C3 | C2 | H8 | 180.0° | 179.7° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | O7 | 178.8° | 180.0° |
| C5 | C4 | N9 | N10 | 130.5° | 55.2° |
| C5 | C4 | N9 | C14 | 47.5° | 124.8° |
| C5 | C4 | C1 | H7 | 177.7° | 179.4° |
| N9 | C4 | C5 | C6 | 177.6° | 180.0° |
| C4 | N9 | N10 | C14 | 178.1° | 180.0° |
| C4 | N9 | N10 | C11 | 179.5° | 179.4° |
| C4 | N9 | C14 | C13 | 179.6° | 180.0° |
| C4 | N9 | C14 | C27 | 1.6° | 0.0° |
| N9 | C4 | C5 | H1 | 2.4° | 0.0° |
| N9 | C4 | C1 | H7 | 1.8° | 0.3° |
| C5 | C6 | O7 | C8 | 97.9° | 180.0° |
| C5 | C6 | C3 | H9 | 179.7° | 179.7° |
| C6 | O7 | C8 | F28 | 9.9° | 60.0° |
| C6 | O7 | C8 | F29 | 129.0° | 180.0° |
| C6 | O7 | C8 | F30 | 110.2° | 60.0° |
| O7 | C6 | C5 | H1 | 1.2° | 0.0° |
| O7 | C6 | C3 | H9 | 0.3° | 0.3° |
| O7 | C8 | F28 | F29 | 120.3° | 120.0° |
| O7 | C8 | F28 | F30 | 122.4° | 120.0° |
| O7 | C8 | F29 | F30 | 121.7° | 120.0° |
| F28 | C8 | F29 | F30 | 115.6° | 120.0° |
| N9 | N10 | C11 | C16 | 178.7° | 180.0° |
| N9 | N10 | C11 | C12 | 1.7° | 0.8° |
| N10 | N9 | C14 | C13 | 1.7° | 0.0° |
| N10 | N9 | C14 | C27 | 179.4° | 180.0° |
| C14 | N9 | N10 | C11 | 2.4° | 0.6° |
| N9 | C14 | C13 | C12 | 0.5° | 0.2° |
| N9 | C14 | C13 | C27 | 178.9° | 179.9° |
| N9 | C14 | C13 | H2 | 179.5° | 180.0° |
| N9 | C14 | C27 | H13 | 180.0° | 174.6° |
| N9 | C14 | C27 | H14 | 60.0° | 54.7° |
| N9 | C14 | C27 | H15 | 60.0° | 65.3° |
| N10 | C11 | C16 | C12 | 179.6° | 179.2° |
| N10 | C11 | C12 | O15 | 178.5° | 179.5° |
| N10 | C11 | C12 | C13 | 0.4° | 0.6° |
| N10 | C11 | C16 | N17 | 33.1° | 40.3° |
| N10 | C11 | C16 | C20 | 146.6° | 139.6° |
| C16 | C11 | C12 | O15 | 1.1° | 0.3° |
| C16 | C11 | C12 | C13 | 179.9° | 179.8° |
| C11 | C16 | N17 | C20 | 179.7° | 179.9° |
| C11 | C16 | N17 | N18 | 179.3° | 179.9° |
| C11 | C16 | N17 | C21 | 2.5° | 0.1° |
| C11 | C16 | C20 | C19 | 178.6° | 179.7° |
| C11 | C16 | C20 | H3 | 1.4° | 0.0° |
| C11 | C12 | O15 | C13 | 178.9° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | C11 | C16 | N17 | 147.3° | 140.5° |
| C12 | C11 | C16 | C20 | 33.1° | 39.6° |
| C11 | C12 | C13 | H2 | 179.9° | 179.7° |
| O15 | C12 | C13 | C14 | 179.0° | 180.0° |
| O15 | C12 | C13 | H2 | 1.0° | 0.2° |
| C12 | C13 | C14 | H2 | 180.0° | 179.8° |
| C12 | C13 | C14 | C27 | 179.4° | 179.7° |
| C13 | C14 | C27 | H13 | 1.2° | 5.4° |
| C13 | C14 | C27 | H14 | 118.8° | 125.4° |
| C13 | C14 | C27 | H15 | 121.2° | 114.6° |
| C27 | C14 | C13 | H2 | 0.6° | 0.1° |
| C14 | C27 | H13 | H14 | 120.0° | 120.0° |
| C14 | C27 | H13 | H15 | 120.0° | 120.1° |
| C14 | C27 | H14 | H15 | 120.0° | 120.0° |
| C16 | N17 | N18 | C21 | 178.3° | 180.0° |
| C16 | N17 | N18 | C19 | 0.4° | 0.2° |
| N17 | C16 | C20 | C19 | 1.1° | 0.2° |
| C16 | N17 | C21 | C22 | 75.3° | 138.0° |
| C16 | N17 | C21 | C26 | 106.9° | 42.3° |
| N17 | C16 | C20 | H3 | 178.9° | 179.9° |
| C20 | C16 | N17 | N18 | 0.4° | 0.0° |
| C20 | C16 | N17 | C21 | 177.8° | 180.0° |
| C16 | C20 | C19 | N18 | 1.3° | 0.4° |
| C16 | C20 | C19 | H3 | 180.0° | 179.7° |
| C16 | C20 | C19 | H10 | 178.6° | 180.0° |
| N17 | N18 | C19 | C20 | 1.1° | 0.4° |
| N18 | N17 | C21 | C22 | 102.6° | 42.0° |
| N18 | N17 | C21 | C26 | 75.2° | 137.7° |
| N17 | N18 | C19 | H10 | 178.9° | 180.0° |
| C21 | N17 | N18 | C19 | 178.8° | 179.8° |
| N17 | C21 | C22 | C26 | 177.9° | 179.7° |
| N17 | C21 | C22 | C23 | 178.4° | 179.7° |
| N17 | C21 | C26 | C25 | 178.3° | 179.7° |
| N17 | C21 | C22 | H4 | 1.6° | 0.3° |
| N17 | C21 | C26 | H6 | 1.7° | 0.2° |
| N18 | C19 | C20 | H10 | 180.0° | 179.6° |
| N18 | C19 | C20 | H3 | 178.6° | 179.9° |
| C21 | C22 | C23 | H4 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C21 | C26 | C25 | 0.5° | 0.0° |
| C22 | C21 | C26 | H6 | 179.5° | 180.0° |
| C21 | C22 | C23 | H11 | 179.9° | 180.0° |
| C26 | C21 | C22 | C23 | 0.5° | 0.0° |
| C21 | C26 | C25 | C24 | 0.1° | 0.0° |
| C21 | C26 | C25 | H6 | 180.0° | 180.0° |
| C26 | C21 | C22 | H4 | 179.5° | 180.0° |
| C21 | C26 | C25 | H12 | 179.9° | 180.0° |
| C22 | C23 | C24 | H11 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.6° | 0.0° |
| C22 | C23 | C24 | H5 | 179.3° | 180.0° |
| C23 | C24 | C25 | H5 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.7° | 0.0° |
| C24 | C23 | C22 | H4 | 180.0° | 180.0° |
| C23 | C24 | C25 | H12 | 179.3° | 180.0° |
| C24 | C25 | C26 | H12 | 180.0° | 180.0° |
| C24 | C25 | C26 | H6 | 179.9° | 180.0° |
| C25 | C24 | C23 | H11 | 179.3° | 180.0° |
| C26 | C25 | C24 | H5 | 179.3° | 179.9° |
| H3 | C20 | C19 | H10 | 1.4° | 0.3° |
| H4 | C22 | C23 | H11 | 0.0° | 0.0° |
| H5 | C24 | C23 | H11 | 0.7° | 0.1° |
| H5 | C24 | C25 | H12 | 0.7° | 0.1° |
| H6 | C26 | C25 | H12 | 0.1° | 0.0° |
| H7 | C1 | C2 | H8 | 1.4° | 0.5° |
| H8 | C2 | C3 | H9 | 0.1° | 0.5° |
| H13 | C27 | H14 | H15 | 120.0° | 120.0° |
