4KH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N18 | doub | 1.32Å | 1.33Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| N18 | C17 | sing | 1.32Å | 1.33Å | Aromatic |
| C20 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C12 | sing | 1.48Å | 1.49Å | |
| C13 | C12 | doub | 1.35Å | 1.35Å | Aromatic |
| C13 | S14 | sing | 1.76Å | 1.76Å | Aromatic |
| C12 | N11 | sing | 1.33Å | 1.33Å | Aromatic |
| N11 | C10 | doub | 1.30Å | 1.30Å | Aromatic |
| S14 | C10 | sing | 1.76Å | 1.77Å | Aromatic |
| C10 | N9 | sing | 1.39Å | 1.39Å | |
| N9 | C7 | sing | 1.35Å | 1.36Å | |
| O8 | C7 | doub | 1.22Å | 1.22Å | |
| C7 | C5 | sing | 1.48Å | 1.48Å | |
| F21 | C4 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| N9 | H4 | sing | 0.97Å | 1.00Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N18 | C19 | C20 | 120.6° | 120.9° |
| C19 | N18 | C17 | 122.2° | 122.0° |
| N18 | C19 | H2 | 119.7° | 119.5° |
| C19 | C20 | C15 | 119.1° | 119.0° |
| C19 | C20 | H1 | 120.5° | 120.5° |
| C20 | C19 | H2 | 119.7° | 119.6° |
| N18 | C17 | C16 | 121.0° | 120.9° |
| N18 | C17 | H3 | 119.5° | 119.5° |
| C20 | C15 | C16 | 118.0° | 118.2° |
| C20 | C15 | C12 | 120.7° | 120.9° |
| C15 | C20 | H1 | 120.5° | 120.5° |
| C17 | C16 | C15 | 119.1° | 119.0° |
| C16 | C17 | H3 | 119.5° | 119.5° |
| C17 | C16 | H8 | 120.4° | 120.5° |
| C16 | C15 | C12 | 121.3° | 120.9° |
| C15 | C16 | H8 | 120.5° | 120.5° |
| C15 | C12 | C13 | 122.2° | 122.4° |
| C15 | C12 | N11 | 123.4° | 122.3° |
| C12 | C13 | S14 | 108.5° | 108.2° |
| C13 | C12 | N11 | 114.4° | 115.3° |
| C12 | C13 | H10 | 125.8° | 125.9° |
| C13 | S14 | C10 | 90.5° | 90.0° |
| S14 | C13 | H10 | 125.8° | 125.9° |
| C12 | N11 | C10 | 118.3° | 117.0° |
| N11 | C10 | S14 | 108.4° | 109.4° |
| N11 | C10 | N9 | 122.9° | 125.2° |
| S14 | C10 | N9 | 128.5° | 125.3° |
| C10 | N9 | C7 | 126.8° | 120.0° |
| C10 | N9 | H4 | 116.6° | 120.1° |
| N9 | C7 | O8 | 123.1° | 120.0° |
| N9 | C7 | C5 | 119.0° | 120.0° |
| C7 | N9 | H4 | 116.6° | 119.9° |
| O8 | C7 | C5 | 117.9° | 120.0° |
| C7 | C5 | C4 | 119.7° | 120.1° |
| C7 | C5 | C6 | 121.1° | 120.2° |
| F21 | C4 | C5 | 120.5° | 120.1° |
| F21 | C4 | C3 | 119.3° | 120.1° |
| C4 | C5 | C6 | 119.0° | 119.7° |
| C5 | C4 | C3 | 120.2° | 119.8° |
| C5 | C6 | C1 | 119.6° | 119.9° |
| C5 | C6 | H9 | 120.2° | 120.1° |
| C4 | C3 | C2 | 120.1° | 120.1° |
| C4 | C3 | H7 | 119.9° | 120.0° |
| C6 | C1 | C2 | 121.0° | 120.2° |
| C6 | C1 | H6 | 119.5° | 119.9° |
| C1 | C6 | H9 | 120.2° | 120.0° |
| C3 | C2 | C1 | 120.0° | 120.4° |
| C3 | C2 | H5 | 120.0° | 119.8° |
| C2 | C3 | H7 | 119.9° | 119.9° |
| C1 | C2 | H5 | 120.0° | 119.8° |
| C2 | C1 | H6 | 119.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | C19 | C20 | H2 | 180.0° | 180.0° |
| N18 | C19 | C20 | C15 | 1.6° | 0.0° |
| C19 | N18 | C17 | C16 | 0.2° | 0.8° |
| N18 | C19 | C20 | H1 | 178.4° | 179.7° |
| C19 | N18 | C17 | H3 | 179.8° | 179.8° |
| C20 | C19 | N18 | C17 | 1.3° | 0.5° |
| C19 | C20 | C15 | H1 | 180.0° | 179.6° |
| C19 | C20 | C15 | C16 | 0.9° | 0.3° |
| C19 | C20 | C15 | C12 | 179.2° | 179.8° |
| N18 | C17 | C16 | H3 | 180.0° | 179.4° |
| N18 | C17 | C16 | C15 | 0.5° | 0.6° |
| C17 | N18 | C19 | H2 | 178.7° | 179.5° |
| N18 | C17 | C16 | H8 | 179.4° | 179.9° |
| C20 | C15 | C16 | C17 | 0.2° | 0.0° |
| C20 | C15 | C16 | C12 | 178.4° | 180.0° |
| C20 | C15 | C12 | C13 | 9.6° | 179.9° |
| C20 | C15 | C12 | N11 | 168.9° | 0.0° |
| C15 | C20 | C19 | H2 | 178.4° | 179.9° |
| C20 | C15 | C16 | H8 | 179.8° | 179.4° |
| C17 | C16 | C15 | H8 | 180.0° | 179.4° |
| C17 | C16 | C15 | C12 | 178.2° | 180.0° |
| C16 | C15 | C12 | C13 | 172.1° | 0.1° |
| C16 | C15 | C12 | N11 | 9.4° | 180.0° |
| C16 | C15 | C20 | H1 | 179.1° | 179.9° |
| C15 | C16 | C17 | H3 | 179.5° | 180.0° |
| C15 | C12 | C13 | N11 | 178.6° | 180.0° |
| C15 | C12 | C13 | S14 | 177.5° | 179.8° |
| C15 | C12 | N11 | C10 | 177.0° | 180.0° |
| C12 | C15 | C20 | H1 | 0.7° | 0.1° |
| C12 | C15 | C16 | H8 | 1.8° | 0.6° |
| C15 | C12 | C13 | H10 | 2.5° | 0.1° |
| C12 | C13 | S14 | H10 | 180.0° | 179.9° |
| C13 | C12 | N11 | C10 | 1.6° | 0.0° |
| C12 | C13 | S14 | C10 | 0.4° | 0.2° |
| S14 | C13 | C12 | N11 | 1.1° | 0.1° |
| C13 | S14 | C10 | N11 | 0.4° | 0.2° |
| C13 | S14 | C10 | N9 | 175.5° | 180.0° |
| C12 | N11 | C10 | S14 | 1.1° | 0.2° |
| C12 | N11 | C10 | N9 | 176.6° | 180.0° |
| N11 | C12 | C13 | H10 | 178.9° | 180.0° |
| N11 | C10 | S14 | N9 | 175.1° | 179.8° |
| N11 | C10 | N9 | C7 | 167.8° | 180.0° |
| N11 | C10 | N9 | H4 | 12.2° | 0.1° |
| S14 | C10 | N9 | C7 | 6.7° | 0.2° |
| S14 | C10 | N9 | H4 | 173.3° | 179.7° |
| C10 | S14 | C13 | H10 | 179.6° | 179.9° |
| C10 | N9 | C7 | H4 | 180.0° | 179.9° |
| C10 | N9 | C7 | O8 | 2.7° | 0.1° |
| C10 | N9 | C7 | C5 | 175.5° | 180.0° |
| N9 | C7 | O8 | C5 | 178.2° | 180.0° |
| N9 | C7 | C5 | C4 | 44.5° | 180.0° |
| N9 | C7 | C5 | C6 | 140.7° | 0.0° |
| O8 | C7 | C5 | C4 | 133.8° | 0.0° |
| O8 | C7 | C5 | C6 | 41.1° | 180.0° |
| O8 | C7 | N9 | H4 | 177.3° | 180.0° |
| C7 | C5 | C4 | F21 | 4.6° | 0.3° |
| C7 | C5 | C4 | C6 | 175.0° | 180.0° |
| C7 | C5 | C4 | C3 | 177.6° | 180.0° |
| C7 | C5 | C6 | C1 | 176.9° | 180.0° |
| C5 | C7 | N9 | H4 | 4.5° | 0.0° |
| C7 | C5 | C6 | H9 | 3.2° | 0.0° |
| F21 | C4 | C5 | C3 | 177.8° | 179.7° |
| F21 | C4 | C5 | C6 | 179.6° | 179.7° |
| F21 | C4 | C3 | C2 | 179.7° | 179.7° |
| F21 | C4 | C3 | H7 | 0.3° | 0.3° |
| C4 | C5 | C6 | C1 | 2.0° | 0.0° |
| C5 | C4 | C3 | C2 | 1.9° | 0.0° |
| C5 | C4 | C3 | H7 | 178.2° | 180.0° |
| C4 | C5 | C6 | H9 | 178.1° | 180.0° |
| C6 | C5 | C4 | C3 | 2.6° | 0.0° |
| C5 | C6 | C1 | H9 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.6° | 0.0° |
| C5 | C6 | C1 | H6 | 179.4° | 180.0° |
| C4 | C3 | C2 | H7 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C4 | C3 | C2 | H5 | 179.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | H5 | 179.9° | 180.0° |
| C3 | C2 | C1 | H5 | 180.0° | 180.0° |
| C3 | C2 | C1 | H6 | 179.9° | 180.0° |
| C1 | C2 | C3 | H7 | 179.5° | 180.0° |
| C2 | C1 | C6 | H9 | 179.4° | 180.0° |
| H1 | C20 | C19 | H2 | 1.7° | 0.3° |
| H3 | C17 | C16 | H8 | 0.6° | 0.7° |
| H5 | C2 | C1 | H6 | 0.1° | 0.0° |
| H5 | C2 | C3 | H7 | 0.5° | 0.0° |
| H6 | C1 | C6 | H9 | 0.6° | 0.0° |
