5KH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C16 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C08 | sing | 1.48Å | 1.52Å | |
| F17 | C16 | sing | 1.40Å | 1.34Å | |
| O09 | C08 | doub | 1.22Å | 1.22Å | |
| C22 | C21 | sing | 1.51Å | 1.53Å | |
| F18 | C16 | sing | 1.40Å | 1.34Å | |
| C16 | F19 | sing | 1.40Å | 1.34Å | |
| C08 | N07 | sing | 1.35Å | 1.44Å | |
| C21 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| N07 | C20 | sing | 1.40Å | 1.41Å | |
| N07 | C06 | sing | 1.40Å | 1.41Å | |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.35Å | 1.39Å | Aromatic |
| C06 | C28 | sing | 1.47Å | 1.43Å | Aromatic |
| C05 | N04 | sing | 1.38Å | 1.32Å | Aromatic |
| C28 | C33 | doub | 1.39Å | 1.42Å | Aromatic |
| C28 | C29 | sing | 1.40Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| N04 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| N04 | C02 | sing | 1.35Å | 1.41Å | |
| C29 | C30 | doub | 1.39Å | 1.42Å | Aromatic |
| C02 | O03 | doub | 1.21Å | 1.21Å | |
| C25 | O27 | sing | 1.36Å | 1.41Å | |
| C32 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| O27 | H15 | sing | 0.97Å | 0.95Å | |
| C30 | H16 | sing | 1.08Å | 1.08Å | |
| C31 | H17 | sing | 1.08Å | 1.08Å | |
| C32 | H18 | sing | 1.08Å | 1.08Å | |
| C33 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 120.3° | 120.2° |
| C14 | C13 | C12 | 119.5° | 120.3° |
| C13 | C14 | H1 | 119.8° | 120.0° |
| C14 | C13 | H4 | 120.3° | 119.8° |
| C14 | C15 | C10 | 120.1° | 119.8° |
| C15 | C14 | H1 | 119.9° | 119.9° |
| C14 | C15 | H2 | 120.0° | 120.1° |
| C13 | C12 | C11 | 119.9° | 120.1° |
| C13 | C12 | C16 | 122.7° | 119.9° |
| C12 | C13 | H4 | 120.3° | 119.9° |
| C15 | C10 | C11 | 119.1° | 119.7° |
| C15 | C10 | C08 | 121.0° | 120.1° |
| C10 | C15 | H2 | 120.0° | 120.1° |
| C11 | C12 | C16 | 117.4° | 120.0° |
| C12 | C11 | C10 | 121.2° | 119.9° |
| C12 | C11 | H3 | 119.4° | 120.0° |
| C12 | C16 | F17 | 110.2° | 109.5° |
| C12 | C16 | F18 | 110.0° | 109.4° |
| C12 | C16 | F19 | 107.8° | 109.4° |
| C11 | C10 | C08 | 119.9° | 120.2° |
| C10 | C11 | H3 | 119.4° | 120.1° |
| C10 | C08 | O09 | 119.4° | 120.0° |
| C10 | C08 | N07 | 119.7° | 120.0° |
| F17 | C16 | F18 | 110.7° | 109.5° |
| F17 | C16 | F19 | 108.9° | 109.5° |
| O09 | C08 | N07 | 120.9° | 120.0° |
| C22 | C21 | C23 | 119.5° | 120.0° |
| C22 | C21 | C20 | 121.7° | 120.0° |
| C21 | C22 | H9 | 109.5° | 109.4° |
| C21 | C22 | H10 | 109.5° | 109.4° |
| C21 | C22 | H11 | 109.5° | 109.5° |
| F18 | C16 | F19 | 109.2° | 109.5° |
| C08 | N07 | C20 | 118.7° | 120.0° |
| C08 | N07 | C06 | 119.6° | 120.0° |
| C23 | C21 | C20 | 118.8° | 120.1° |
| C21 | C23 | C24 | 120.5° | 120.2° |
| C21 | C23 | H12 | 119.8° | 119.9° |
| C21 | C20 | N07 | 120.5° | 120.0° |
| C21 | C20 | C26 | 120.6° | 119.9° |
| C20 | N07 | C06 | 121.6° | 120.0° |
| N07 | C20 | C26 | 118.8° | 120.1° |
| N07 | C06 | C05 | 125.5° | 126.5° |
| N07 | C06 | C28 | 126.8° | 126.5° |
| C23 | C24 | C25 | 120.2° | 120.1° |
| C24 | C23 | H12 | 119.7° | 119.9° |
| C23 | C24 | H13 | 119.9° | 120.0° |
| C20 | C26 | C25 | 120.0° | 119.9° |
| C20 | C26 | H14 | 120.0° | 120.0° |
| C05 | C06 | C28 | 107.7° | 107.0° |
| C06 | C05 | N04 | 107.8° | 109.8° |
| C06 | C05 | H8 | 126.1° | 125.1° |
| C06 | C28 | C33 | 134.3° | 133.8° |
| C06 | C28 | C29 | 105.6° | 106.3° |
| C05 | N04 | C29 | 111.0° | 109.7° |
| C05 | N04 | C02 | 123.1° | 125.1° |
| N04 | C05 | H8 | 126.1° | 125.1° |
| C33 | C28 | C29 | 120.0° | 120.0° |
| C28 | C33 | C32 | 119.9° | 119.6° |
| C28 | C33 | H19 | 120.0° | 120.2° |
| C28 | C29 | N04 | 107.8° | 107.2° |
| C28 | C29 | C30 | 119.8° | 119.5° |
| C24 | C25 | C26 | 119.8° | 120.0° |
| C24 | C25 | O27 | 120.1° | 120.0° |
| C25 | C24 | H13 | 119.9° | 119.9° |
| C33 | C32 | C31 | 120.1° | 120.4° |
| C33 | C32 | H18 | 119.9° | 119.8° |
| C32 | C33 | H19 | 120.0° | 120.2° |
| C26 | C25 | O27 | 120.1° | 120.0° |
| C25 | C26 | H14 | 120.0° | 120.1° |
| C01 | C02 | N04 | 119.4° | 120.0° |
| C01 | C02 | O03 | 120.0° | 120.0° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C29 | N04 | C02 | 125.9° | 125.1° |
| N04 | C29 | C30 | 132.4° | 133.3° |
| N04 | C02 | O03 | 120.6° | 120.0° |
| C29 | C30 | C31 | 120.0° | 119.9° |
| C29 | C30 | H16 | 120.0° | 120.1° |
| C25 | O27 | H15 | 109.5° | 114.0° |
| C32 | C31 | C30 | 120.1° | 120.6° |
| C32 | C31 | H17 | 119.9° | 119.7° |
| C31 | C32 | H18 | 119.9° | 119.8° |
| C31 | C30 | H16 | 120.0° | 120.0° |
| C30 | C31 | H17 | 119.9° | 119.7° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.5° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.4° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H9 | C22 | H11 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H1 | 180.0° | 179.7° |
| C14 | C13 | C12 | H4 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.4° | 0.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C14 | C13 | C12 | C16 | 179.4° | 180.0° |
| C13 | C14 | C15 | H2 | 179.6° | 180.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C14 | C15 | C10 | H2 | 180.0° | 179.9° |
| C14 | C15 | C10 | C11 | 0.1° | 0.0° |
| C14 | C15 | C10 | C08 | 178.9° | 180.0° |
| C15 | C14 | C13 | H4 | 179.8° | 180.0° |
| C13 | C12 | C11 | C16 | 179.7° | 180.0° |
| C13 | C12 | C11 | C10 | 0.6° | 0.0° |
| C13 | C12 | C16 | F17 | 25.9° | 30.0° |
| C13 | C12 | C16 | F18 | 96.4° | 150.0° |
| C13 | C12 | C16 | F19 | 144.7° | 90.1° |
| C12 | C13 | C14 | H1 | 179.8° | 179.7° |
| C13 | C12 | C11 | H3 | 179.4° | 180.0° |
| C15 | C10 | C11 | C12 | 0.4° | 0.0° |
| C15 | C10 | C11 | C08 | 178.9° | 180.0° |
| C15 | C10 | C08 | O09 | 58.0° | 132.4° |
| C15 | C10 | C08 | N07 | 120.4° | 47.5° |
| C10 | C15 | C14 | H1 | 179.6° | 179.7° |
| C15 | C10 | C11 | H3 | 179.6° | 180.0° |
| C12 | C11 | C10 | H3 | 180.0° | 179.9° |
| C12 | C11 | C10 | C08 | 178.5° | 180.0° |
| C11 | C12 | C16 | F17 | 153.8° | 150.0° |
| C11 | C12 | C16 | F18 | 83.9° | 30.0° |
| C11 | C12 | C16 | F19 | 35.1° | 90.0° |
| C11 | C12 | C13 | H4 | 179.7° | 180.0° |
| C16 | C12 | C11 | C10 | 179.1° | 180.0° |
| C12 | C16 | F17 | F18 | 121.9° | 120.0° |
| C12 | C16 | F17 | F19 | 118.0° | 120.0° |
| C12 | C16 | F18 | F19 | 118.1° | 119.9° |
| C16 | C12 | C11 | H3 | 0.9° | 0.0° |
| C16 | C12 | C13 | H4 | 0.6° | 0.1° |
| C11 | C10 | C08 | O09 | 123.1° | 47.6° |
| C11 | C10 | C08 | N07 | 58.5° | 132.5° |
| C11 | C10 | C15 | H2 | 179.9° | 180.0° |
| C10 | C08 | O09 | N07 | 178.4° | 179.9° |
| C10 | C08 | N07 | C20 | 0.8° | 5.3° |
| C10 | C08 | N07 | C06 | 179.2° | 174.6° |
| C08 | C10 | C15 | H2 | 1.1° | 0.1° |
| C08 | C10 | C11 | H3 | 1.5° | 0.0° |
| F17 | C16 | F18 | F19 | 119.9° | 120.0° |
| O09 | C08 | N07 | C20 | 179.2° | 174.6° |
| O09 | C08 | N07 | C06 | 0.7° | 5.5° |
| C22 | C21 | C23 | C20 | 179.2° | 179.9° |
| C22 | C21 | C20 | N07 | 2.5° | 0.1° |
| C22 | C21 | C23 | C24 | 179.9° | 180.0° |
| C22 | C21 | C20 | C26 | 179.3° | 179.7° |
| C21 | C22 | H9 | H10 | 120.0° | 119.9° |
| C21 | C22 | H9 | H11 | 120.0° | 120.0° |
| C21 | C22 | H10 | H11 | 120.0° | 120.0° |
| C22 | C21 | C23 | H12 | 0.1° | 0.1° |
| C08 | N07 | C20 | C21 | 72.5° | 94.7° |
| C08 | N07 | C20 | C06 | 180.0° | 179.9° |
| C08 | N07 | C20 | C26 | 104.3° | 85.5° |
| C08 | N07 | C06 | C05 | 114.9° | 90.0° |
| C08 | N07 | C06 | C28 | 63.1° | 89.9° |
| C23 | C21 | C20 | N07 | 178.3° | 179.9° |
| C21 | C23 | C24 | H12 | 180.0° | 179.9° |
| C23 | C21 | C20 | C26 | 1.5° | 0.2° |
| C21 | C23 | C24 | C25 | 0.1° | 0.0° |
| C23 | C21 | C22 | H9 | 90.4° | 90.1° |
| C23 | C21 | C22 | H10 | 149.6° | 150.0° |
| C23 | C21 | C22 | H11 | 29.6° | 30.0° |
| C21 | C23 | C24 | H13 | 179.9° | 179.9° |
| C21 | C20 | N07 | C26 | 176.8° | 179.8° |
| C21 | C20 | N07 | C06 | 107.4° | 85.4° |
| C20 | C21 | C23 | C24 | 0.9° | 0.1° |
| C21 | C20 | C26 | C25 | 1.2° | 0.5° |
| C20 | C21 | C22 | H9 | 90.4° | 90.0° |
| C20 | C21 | C22 | H10 | 29.6° | 29.9° |
| C20 | C21 | C22 | H11 | 149.6° | 149.9° |
| C20 | C21 | C23 | H12 | 179.1° | 180.0° |
| C21 | C20 | C26 | H14 | 178.8° | 179.8° |
| C20 | N07 | C06 | C05 | 65.0° | 90.1° |
| C20 | N07 | C06 | C28 | 116.9° | 89.9° |
| N07 | C20 | C26 | C25 | 178.0° | 179.8° |
| N07 | C20 | C26 | H14 | 2.0° | 0.0° |
| C06 | N07 | C20 | C26 | 75.7° | 94.4° |
| N07 | C06 | C05 | C28 | 178.4° | 180.0° |
| N07 | C06 | C05 | N04 | 178.6° | 180.0° |
| N07 | C06 | C28 | C33 | 1.9° | 0.1° |
| N07 | C06 | C28 | C29 | 178.5° | 180.0° |
| N07 | C06 | C05 | H8 | 1.4° | 0.0° |
| C23 | C24 | C25 | H13 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.4° | 0.3° |
| C23 | C24 | C25 | O27 | 180.0° | 179.9° |
| C20 | C26 | C25 | C24 | 0.2° | 0.5° |
| C20 | C26 | C25 | H14 | 180.0° | 179.8° |
| C20 | C26 | C25 | O27 | 179.4° | 179.7° |
| C06 | C05 | N04 | H8 | 180.0° | 180.0° |
| C05 | C06 | C28 | C33 | 179.8° | 179.9° |
| C05 | C06 | C28 | C29 | 0.1° | 0.0° |
| C06 | C05 | N04 | C29 | 0.3° | 0.0° |
| C06 | C05 | N04 | C02 | 179.6° | 179.7° |
| C28 | C06 | C05 | N04 | 0.2° | 0.0° |
| C06 | C28 | C33 | C29 | 179.6° | 179.9° |
| C06 | C28 | C33 | C32 | 179.6° | 179.8° |
| C06 | C28 | C29 | N04 | 0.1° | 0.0° |
| C06 | C28 | C29 | C30 | 179.8° | 179.8° |
| C28 | C06 | C05 | H8 | 179.8° | 180.0° |
| C06 | C28 | C33 | H19 | 0.4° | 0.1° |
| C05 | N04 | C29 | C28 | 0.2° | 0.0° |
| C05 | N04 | C02 | C01 | 0.5° | 0.3° |
| C05 | N04 | C29 | C02 | 179.3° | 179.7° |
| C05 | N04 | C29 | C30 | 179.9° | 179.8° |
| C05 | N04 | C02 | O03 | 178.8° | 179.7° |
| C28 | C33 | C32 | H19 | 180.0° | 179.9° |
| C33 | C28 | C29 | N04 | 179.7° | 179.9° |
| C33 | C28 | C29 | C30 | 0.0° | 0.3° |
| C28 | C33 | C32 | C31 | 0.2° | 0.4° |
| C28 | C33 | C32 | H18 | 179.8° | 180.0° |
| C29 | C28 | C33 | C32 | 0.0° | 0.1° |
| C28 | C29 | N04 | C30 | 179.7° | 179.8° |
| C28 | C29 | N04 | C02 | 179.5° | 179.7° |
| C28 | C29 | C30 | C31 | 0.3° | 0.3° |
| C28 | C29 | C30 | H16 | 179.7° | 179.7° |
| C29 | C28 | C33 | H19 | 180.0° | 180.0° |
| C24 | C25 | C26 | O27 | 179.5° | 179.8° |
| C25 | C24 | C23 | H12 | 179.9° | 179.9° |
| C24 | C25 | C26 | H14 | 179.8° | 179.7° |
| C24 | C25 | O27 | H15 | 180.0° | 90.0° |
| C33 | C32 | C31 | H18 | 180.0° | 179.6° |
| C33 | C32 | C31 | C30 | 0.5° | 0.3° |
| C33 | C32 | C31 | H17 | 179.6° | 179.6° |
| C26 | C25 | C24 | H13 | 179.5° | 179.8° |
| C26 | C25 | O27 | H15 | 0.5° | 89.8° |
| C01 | C02 | N04 | C29 | 179.6° | 180.0° |
| C01 | C02 | N04 | O03 | 179.3° | 180.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.1° |
| C02 | C01 | H5 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C29 | N04 | C02 | O03 | 0.4° | 0.0° |
| N04 | C29 | C30 | C31 | 179.3° | 179.9° |
| C29 | N04 | C05 | H8 | 179.7° | 180.0° |
| N04 | C29 | C30 | H16 | 0.7° | 0.1° |
| C02 | N04 | C29 | C30 | 0.9° | 0.1° |
| N04 | C02 | C01 | H5 | 179.3° | 90.0° |
| N04 | C02 | C01 | H6 | 60.7° | 30.0° |
| N04 | C02 | C01 | H7 | 59.3° | 150.0° |
| C02 | N04 | C05 | H8 | 0.4° | 0.3° |
| C29 | C30 | C31 | C32 | 0.5° | 0.0° |
| C29 | C30 | C31 | H16 | 180.0° | 180.0° |
| C29 | C30 | C31 | H17 | 179.5° | 179.9° |
| O03 | C02 | C01 | H5 | 0.0° | 90.0° |
| O03 | C02 | C01 | H6 | 120.0° | 150.0° |
| O03 | C02 | C01 | H7 | 120.0° | 30.0° |
| O27 | C25 | C24 | H13 | 0.0° | 0.1° |
| O27 | C25 | C26 | H14 | 0.7° | 0.1° |
| C32 | C31 | C30 | H17 | 180.0° | 179.9° |
| C32 | C31 | C30 | H16 | 179.5° | 179.9° |
| C31 | C32 | C33 | H19 | 179.8° | 179.7° |
| C30 | C31 | C32 | H18 | 179.5° | 180.0° |
| H1 | C14 | C15 | H2 | 0.4° | 0.3° |
| H1 | C14 | C13 | H4 | 0.2° | 0.3° |
| H5 | C01 | H6 | H7 | 120.0° | 119.9° |
| H9 | C22 | H10 | H11 | 120.0° | 120.1° |
| H12 | C23 | C24 | H13 | 0.1° | 0.0° |
| H16 | C30 | C31 | H17 | 0.5° | 0.0° |
| H17 | C31 | C32 | H18 | 0.4° | 0.1° |
| H18 | C32 | C33 | H19 | 0.2° | 0.0° |
