KHR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.49Å | |
| C4 | C7 | sing | 1.48Å | 1.49Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.42Å | |
| C8 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | N | doub | 1.31Å | 1.32Å | Aromatic |
| C7 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| O1 | S | sing | 1.52Å | 1.60Å | |
| N | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| C20 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C20 | N4 | sing | 1.34Å | 1.35Å | Aromatic |
| N1 | C10 | sing | 1.37Å | 1.37Å | Aromatic |
| N4 | C18 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | N2 | sing | 1.38Å | 1.35Å | |
| C10 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C11 | sing | 1.46Å | 1.46Å | |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| O3 | S | doub | 1.42Å | 1.42Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| S | O2 | doub | 1.42Å | 1.42Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H22 | sing | 1.08Å | 1.08Å | |
| S | F1 | sing | 1.61Å | 1.59Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.1° | 117.0° |
| O | C | H7 | 109.5° | 109.5° |
| O | C | H8 | 109.5° | 109.5° |
| O | C | H9 | 109.5° | 109.5° |
| C3 | C2 | C1 | 119.8° | 120.1° |
| C2 | C3 | C4 | 121.0° | 120.0° |
| C2 | C3 | H10 | 119.5° | 120.0° |
| C3 | C2 | H11 | 120.1° | 119.9° |
| C2 | C1 | O | 125.2° | 119.9° |
| C2 | C1 | C6 | 119.7° | 120.1° |
| C1 | C2 | H11 | 120.1° | 120.0° |
| O | C1 | C6 | 115.0° | 120.0° |
| C3 | C4 | C7 | 121.3° | 120.1° |
| C3 | C4 | C5 | 118.9° | 119.9° |
| C4 | C3 | H10 | 119.5° | 120.0° |
| C1 | C6 | C5 | 120.2° | 120.0° |
| C1 | C6 | O1 | 118.3° | 120.0° |
| C9 | C8 | C7 | 129.5° | 125.6° |
| C9 | C8 | N | 117.8° | 125.6° |
| C8 | C9 | H12 | 109.5° | 109.4° |
| C8 | C9 | H13 | 109.5° | 109.5° |
| C8 | C9 | H14 | 109.5° | 109.4° |
| C7 | C4 | C5 | 119.8° | 120.0° |
| C4 | C7 | C8 | 129.7° | 126.4° |
| C4 | C7 | C20 | 126.2° | 126.4° |
| C4 | C5 | C6 | 120.4° | 119.9° |
| C4 | C5 | H1 | 119.8° | 120.1° |
| C5 | C6 | O1 | 121.4° | 120.0° |
| C6 | C5 | H1 | 119.8° | 120.1° |
| C6 | O1 | S | 121.6° | 114.0° |
| C7 | C8 | N | 112.6° | 108.8° |
| C8 | C7 | C20 | 104.1° | 107.3° |
| C8 | N | N1 | 105.2° | 109.3° |
| C7 | C20 | N1 | 105.8° | 106.7° |
| C7 | C20 | N4 | 131.9° | 132.5° |
| O1 | S | O3 | 101.4° | 106.4° |
| O1 | S | O2 | 108.5° | 106.4° |
| O1 | S | F1 | 108.1° | 107.2° |
| N | N1 | C20 | 112.3° | 108.0° |
| N | N1 | C10 | 124.6° | 132.4° |
| N1 | C20 | N4 | 122.3° | 120.8° |
| C20 | N1 | C10 | 123.1° | 119.7° |
| C20 | N4 | C18 | 116.1° | 121.2° |
| N1 | C10 | N2 | 119.4° | 120.6° |
| N1 | C10 | C17 | 114.1° | 118.8° |
| N4 | C18 | C17 | 123.0° | 120.3° |
| N4 | C18 | C19 | 116.8° | 119.8° |
| N2 | C10 | C17 | 126.4° | 120.6° |
| C10 | N2 | C11 | 121.6° | 120.0° |
| C10 | N2 | H18 | 106.4° | 119.9° |
| C10 | C17 | C18 | 121.4° | 119.2° |
| C10 | C17 | H4 | 119.3° | 120.4° |
| N2 | C11 | C12 | 115.4° | 109.5° |
| C11 | N2 | H18 | 106.4° | 120.0° |
| N2 | C11 | H19 | 108.0° | 109.5° |
| N2 | C11 | H20 | 107.9° | 109.5° |
| C17 | C18 | C19 | 120.1° | 119.9° |
| C18 | C17 | H4 | 119.3° | 120.3° |
| C18 | C19 | H15 | 109.5° | 109.5° |
| C18 | C19 | H16 | 109.4° | 109.5° |
| C18 | C19 | H17 | 109.5° | 109.5° |
| O3 | S | O2 | 122.3° | 123.1° |
| O3 | S | F1 | 107.5° | 106.4° |
| C11 | C12 | C13 | 120.8° | 120.8° |
| C11 | C12 | C16 | 121.6° | 120.7° |
| C12 | C11 | H19 | 107.9° | 109.4° |
| C12 | C11 | H20 | 108.0° | 109.5° |
| O2 | S | F1 | 108.3° | 106.4° |
| C13 | C12 | C16 | 117.6° | 118.4° |
| C12 | C13 | C14 | 119.2° | 119.2° |
| C12 | C13 | H2 | 120.4° | 120.4° |
| C12 | C16 | C15 | 119.3° | 119.1° |
| C12 | C16 | H21 | 120.4° | 120.5° |
| C13 | C14 | N3 | 123.6° | 120.7° |
| C14 | C13 | H2 | 120.4° | 120.4° |
| C13 | C14 | H22 | 118.2° | 119.6° |
| C16 | C15 | N3 | 123.7° | 120.7° |
| C16 | C15 | H3 | 118.2° | 119.6° |
| C15 | C16 | H21 | 120.3° | 120.4° |
| C14 | N3 | C15 | 116.6° | 121.8° |
| N3 | C14 | H22 | 118.2° | 119.7° |
| N3 | C15 | H3 | 118.1° | 119.6° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.4° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H12 | C9 | H14 | 109.4° | 109.4° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.4° |
| H15 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.4° |
| H19 | C11 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 4.1° | 0.0° |
| C | O | C1 | C6 | 173.7° | 180.0° |
| O | C | H7 | H8 | 120.0° | 120.0° |
| O | C | H7 | H9 | 120.0° | 120.1° |
| O | C | H8 | H9 | 120.0° | 120.0° |
| C3 | C2 | C1 | H11 | 180.0° | 179.4° |
| C3 | C2 | C1 | O | 178.4° | 179.7° |
| C2 | C3 | C4 | H10 | 180.0° | 179.7° |
| C3 | C2 | C1 | C6 | 0.7° | 0.3° |
| C2 | C3 | C4 | C7 | 178.3° | 179.7° |
| C2 | C3 | C4 | C5 | 1.1° | 0.6° |
| C2 | C1 | O | C6 | 177.8° | 180.0° |
| C1 | C2 | C3 | C4 | 1.8° | 0.6° |
| C2 | C1 | C6 | C5 | 1.0° | 0.0° |
| C2 | C1 | C6 | O1 | 176.8° | 180.0° |
| C1 | C2 | C3 | H10 | 178.2° | 179.7° |
| O | C1 | C6 | C5 | 177.0° | 180.0° |
| O | C1 | C6 | O1 | 5.3° | 0.0° |
| C1 | O | C | H7 | 180.0° | 59.9° |
| C1 | O | C | H8 | 60.0° | 60.0° |
| C1 | O | C | H9 | 60.0° | 180.0° |
| O | C1 | C2 | H11 | 1.6° | 0.3° |
| C3 | C4 | C7 | C5 | 179.4° | 179.7° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C3 | C4 | C7 | C8 | 12.6° | 115.4° |
| C3 | C4 | C7 | C20 | 168.2° | 64.7° |
| C3 | C4 | C5 | H1 | 179.4° | 179.8° |
| C4 | C3 | C2 | H11 | 178.2° | 179.9° |
| C1 | C6 | C5 | C4 | 1.6° | 0.0° |
| C1 | C6 | C5 | O1 | 177.7° | 180.0° |
| C1 | C6 | O1 | S | 113.5° | 89.9° |
| C1 | C6 | C5 | H1 | 178.3° | 179.9° |
| C6 | C1 | C2 | H11 | 179.3° | 179.7° |
| C9 | C8 | C7 | C4 | 2.9° | 0.0° |
| C9 | C8 | C7 | N | 177.2° | 179.8° |
| C9 | C8 | C7 | C20 | 176.4° | 179.9° |
| C9 | C8 | N | N1 | 176.8° | 179.9° |
| C8 | C9 | H12 | H13 | 120.0° | 120.1° |
| C8 | C9 | H12 | H14 | 120.0° | 119.9° |
| C8 | C9 | H13 | H14 | 120.0° | 120.0° |
| C7 | C4 | C5 | C6 | 179.9° | 180.0° |
| C4 | C7 | C8 | C20 | 179.3° | 179.9° |
| C4 | C7 | C8 | N | 179.9° | 179.8° |
| C4 | C7 | C20 | N1 | 179.9° | 180.0° |
| C4 | C7 | C20 | N4 | 3.7° | 0.0° |
| C7 | C4 | C5 | H1 | 0.1° | 0.1° |
| C7 | C4 | C3 | H10 | 1.7° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | O1 | 176.0° | 180.0° |
| C5 | C4 | C7 | C8 | 166.9° | 64.9° |
| C5 | C4 | C7 | C20 | 12.3° | 115.0° |
| C5 | C4 | C3 | H10 | 178.9° | 179.7° |
| C5 | C6 | O1 | S | 68.8° | 90.0° |
| C6 | O1 | S | O3 | 158.8° | 165.0° |
| C6 | O1 | S | O2 | 28.8° | 32.1° |
| O1 | C6 | C5 | H1 | 4.0° | 0.0° |
| C6 | O1 | S | F1 | 88.4° | 81.4° |
| C7 | C8 | N | N1 | 0.7° | 0.2° |
| C8 | C7 | C20 | N1 | 0.5° | 0.1° |
| C8 | C7 | C20 | N4 | 175.6° | 179.9° |
| C7 | C8 | C9 | H12 | 177.1° | 90.0° |
| C7 | C8 | C9 | H13 | 57.1° | 150.0° |
| C7 | C8 | C9 | H14 | 62.9° | 29.9° |
| N | C8 | C7 | C20 | 0.8° | 0.1° |
| C8 | N | N1 | C20 | 0.4° | 0.3° |
| C8 | N | N1 | C10 | 176.9° | 180.0° |
| N | C8 | C9 | H12 | 0.0° | 89.9° |
| N | C8 | C9 | H13 | 120.0° | 30.2° |
| N | C8 | C9 | H14 | 120.0° | 150.2° |
| C7 | C20 | N1 | N | 0.1° | 0.3° |
| C7 | C20 | N1 | N4 | 176.6° | 180.0° |
| C7 | C20 | N1 | C10 | 177.4° | 180.0° |
| C7 | C20 | N4 | C18 | 174.9° | 180.0° |
| O1 | S | O3 | O2 | 120.7° | 123.0° |
| O1 | S | O3 | F1 | 113.3° | 114.1° |
| O1 | S | O2 | F1 | 117.1° | 114.1° |
| N | N1 | C20 | C10 | 177.3° | 179.7° |
| N | N1 | C20 | N4 | 176.5° | 179.8° |
| N | N1 | C10 | N2 | 7.1° | 0.4° |
| N | N1 | C10 | C17 | 174.9° | 179.7° |
| N1 | C20 | N4 | C18 | 0.7° | 0.1° |
| C20 | N1 | C10 | N2 | 175.9° | 179.9° |
| C20 | N1 | C10 | C17 | 2.1° | 0.1° |
| N4 | C20 | N1 | C10 | 0.8° | 0.1° |
| C20 | N4 | C18 | C17 | 0.8° | 0.1° |
| C20 | N4 | C18 | C19 | 179.3° | 180.0° |
| N1 | C10 | N2 | C17 | 177.7° | 179.9° |
| N1 | C10 | N2 | C11 | 178.9° | 180.0° |
| N1 | C10 | C17 | C18 | 2.0° | 0.0° |
| N1 | C10 | C17 | H4 | 178.0° | 179.9° |
| N1 | C10 | N2 | H18 | 59.4° | 0.1° |
| N4 | C18 | C17 | C10 | 0.6° | 0.0° |
| N4 | C18 | C17 | C19 | 179.9° | 180.0° |
| N4 | C18 | C17 | H4 | 179.4° | 179.9° |
| N4 | C18 | C19 | H15 | 0.0° | 0.0° |
| N4 | C18 | C19 | H16 | 120.0° | 120.0° |
| N4 | C18 | C19 | H17 | 120.0° | 120.1° |
| C10 | N2 | C11 | H18 | 121.7° | 179.9° |
| N2 | C10 | C17 | C18 | 175.8° | 179.9° |
| C10 | N2 | C11 | C12 | 73.4° | 179.9° |
| N2 | C10 | C17 | H4 | 4.2° | 0.1° |
| C10 | N2 | C11 | H19 | 165.8° | 60.0° |
| C10 | N2 | C11 | H20 | 47.5° | 60.1° |
| C17 | C10 | N2 | C11 | 1.2° | 0.1° |
| C10 | C17 | C18 | H4 | 180.0° | 180.0° |
| C10 | C17 | C18 | C19 | 179.3° | 180.0° |
| C17 | C10 | N2 | H18 | 122.9° | 180.0° |
| N2 | C11 | C12 | H19 | 120.9° | 120.0° |
| N2 | C11 | C12 | H20 | 120.9° | 120.0° |
| N2 | C11 | C12 | C13 | 139.4° | 90.0° |
| N2 | C11 | C12 | C16 | 41.2° | 90.0° |
| N2 | C11 | H19 | H20 | 117.3° | 120.0° |
| C17 | C18 | C19 | H15 | 179.9° | 180.0° |
| C17 | C18 | C19 | H16 | 60.0° | 60.0° |
| C17 | C18 | C19 | H17 | 59.9° | 60.0° |
| C19 | C18 | C17 | H4 | 0.7° | 0.0° |
| C18 | C19 | H15 | H16 | 120.0° | 120.0° |
| C18 | C19 | H15 | H17 | 120.0° | 120.0° |
| C18 | C19 | H16 | H17 | 120.0° | 120.0° |
| O3 | S | O2 | F1 | 125.7° | 122.9° |
| C11 | C12 | C13 | C16 | 179.4° | 179.9° |
| C11 | C12 | C13 | C14 | 179.8° | 180.0° |
| C11 | C12 | C16 | C15 | 180.0° | 180.0° |
| C11 | C12 | C13 | H2 | 0.2° | 0.0° |
| C12 | C11 | N2 | H18 | 48.3° | 0.0° |
| C12 | C11 | H19 | H20 | 117.3° | 120.0° |
| C11 | C12 | C16 | H21 | 0.0° | 0.0° |
| C12 | C13 | C14 | H2 | 180.0° | 180.0° |
| C13 | C12 | C16 | C15 | 0.5° | 0.0° |
| C12 | C13 | C14 | N3 | 0.2° | 0.0° |
| C13 | C12 | C11 | H19 | 99.8° | 30.0° |
| C13 | C12 | C11 | H20 | 18.5° | 150.0° |
| C13 | C12 | C16 | H21 | 179.4° | 179.9° |
| C12 | C13 | C14 | H22 | 179.8° | 180.0° |
| C16 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C16 | C15 | H21 | 180.0° | 180.0° |
| C12 | C16 | C15 | N3 | 0.2° | 0.0° |
| C16 | C12 | C13 | H2 | 179.6° | 180.0° |
| C12 | C16 | C15 | H3 | 179.8° | 180.0° |
| C16 | C12 | C11 | H19 | 79.6° | 150.1° |
| C16 | C12 | C11 | H20 | 162.1° | 30.0° |
| C13 | C14 | N3 | H22 | 180.0° | 180.0° |
| C13 | C14 | N3 | C15 | 0.5° | 0.0° |
| C16 | C15 | N3 | C14 | 0.3° | 0.0° |
| C16 | C15 | N3 | H3 | 180.0° | 180.0° |
| N3 | C14 | C13 | H2 | 179.8° | 180.0° |
| C14 | N3 | C15 | H3 | 179.7° | 180.0° |
| N3 | C15 | C16 | H21 | 179.8° | 180.0° |
| C15 | N3 | C14 | H22 | 179.5° | 180.0° |
| H2 | C13 | C14 | H22 | 0.2° | 0.0° |
| H3 | C15 | C16 | H21 | 0.2° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H10 | C3 | C2 | H11 | 1.8° | 0.3° |
| H12 | C9 | H13 | H14 | 120.0° | 120.0° |
| H15 | C19 | H16 | H17 | 120.0° | 120.0° |
| H18 | N2 | C11 | H19 | 72.5° | 119.9° |
| H18 | N2 | C11 | H20 | 169.2° | 120.0° |
