KCB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C6 | sing | 1.36Å | 1.37Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| O | C4 | sing | 1.36Å | 1.38Å | |
| O | C5 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | C19 | doub | 1.31Å | 1.31Å | Aromatic |
| N2 | N | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | O2 | sing | 1.43Å | 1.42Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.38Å | |
| C19 | N3 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| N | C1 | sing | 1.46Å | 1.47Å | |
| N | C | sing | 1.35Å | 1.33Å | Aromatic |
| C1 | C11 | sing | 1.53Å | 1.53Å | |
| N3 | C | doub | 1.31Å | 1.32Å | Aromatic |
| C | N1 | sing | 1.39Å | 1.38Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| N1 | C12 | sing | 1.48Å | 1.47Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | CL | sing | 1.74Å | 1.74Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | O1 | C6 | 117.4° | 117.0° |
| O1 | C9 | H13 | 109.5° | 109.5° |
| O1 | C9 | H14 | 109.5° | 109.5° |
| O1 | C9 | H15 | 109.5° | 109.5° |
| O1 | C6 | C7 | 124.4° | 120.0° |
| O1 | C6 | C4 | 115.9° | 120.1° |
| C7 | C6 | C4 | 119.7° | 119.9° |
| C6 | C7 | C8 | 119.9° | 120.0° |
| C6 | C7 | H12 | 120.0° | 120.0° |
| C6 | C4 | O | 120.1° | 120.0° |
| C6 | C4 | C3 | 119.9° | 119.9° |
| C7 | C8 | C2 | 121.5° | 120.2° |
| C7 | C8 | H11 | 119.3° | 119.9° |
| C8 | C7 | H12 | 120.1° | 120.0° |
| C4 | O | C5 | 114.3° | 117.0° |
| O | C4 | C3 | 120.0° | 120.1° |
| O | C5 | H16 | 109.5° | 109.5° |
| O | C5 | H17 | 109.5° | 109.5° |
| O | C5 | H18 | 109.5° | 109.5° |
| C4 | C3 | C2 | 120.7° | 119.9° |
| C4 | C3 | O2 | 120.4° | 120.0° |
| C8 | C2 | C3 | 118.4° | 120.1° |
| C8 | C2 | C1 | 122.0° | 119.9° |
| C2 | C8 | H11 | 119.2° | 119.9° |
| C19 | N2 | N | 100.9° | 106.8° |
| N2 | C19 | N3 | 116.5° | 109.2° |
| N2 | C19 | H7 | 121.7° | 125.4° |
| N2 | N | C1 | 123.8° | 129.2° |
| N2 | N | C | 110.1° | 106.5° |
| C10 | O2 | C3 | 115.0° | 117.0° |
| O2 | C10 | H19 | 109.5° | 109.5° |
| O2 | C10 | H20 | 109.5° | 109.5° |
| O2 | C10 | H21 | 109.5° | 109.5° |
| C2 | C3 | O2 | 118.9° | 120.1° |
| C3 | C2 | C1 | 119.6° | 119.9° |
| C19 | N3 | C | 101.7° | 109.4° |
| N3 | C19 | H7 | 121.7° | 125.3° |
| C2 | C1 | N | 113.7° | 109.6° |
| C2 | C1 | C11 | 110.2° | 109.6° |
| C2 | C1 | H10 | 108.1° | 109.7° |
| C1 | N | C | 126.0° | 124.3° |
| N | C1 | C11 | 108.1° | 108.8° |
| N | C1 | H10 | 108.7° | 109.6° |
| N | C | N3 | 110.7° | 108.1° |
| N | C | N1 | 121.1° | 122.3° |
| C1 | C11 | C12 | 112.9° | 109.8° |
| C1 | C11 | H8 | 108.6° | 109.4° |
| C1 | C11 | H9 | 108.6° | 109.4° |
| C11 | C1 | H10 | 107.9° | 109.6° |
| N3 | C | N1 | 128.2° | 129.7° |
| C | N1 | C12 | 120.3° | 116.2° |
| C | N1 | H6 | 106.7° | 121.9° |
| C11 | C12 | N1 | 111.2° | 108.7° |
| C11 | C12 | C13 | 108.3° | 109.6° |
| C11 | C12 | H5 | 108.7° | 109.7° |
| C12 | C11 | H8 | 108.6° | 109.3° |
| C12 | C11 | H9 | 108.6° | 109.5° |
| N1 | C12 | C13 | 110.2° | 109.7° |
| N1 | C12 | H5 | 109.5° | 109.6° |
| C12 | N1 | H6 | 106.7° | 121.9° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | C18 | 121.6° | 120.0° |
| C13 | C12 | H5 | 108.9° | 109.6° |
| C14 | C13 | C18 | 118.4° | 120.0° |
| C13 | C14 | C15 | 121.2° | 120.0° |
| C13 | C14 | H2 | 119.4° | 120.0° |
| C13 | C18 | C17 | 121.0° | 120.0° |
| C13 | C18 | H4 | 119.5° | 120.0° |
| C14 | C15 | C16 | 119.2° | 120.0° |
| C14 | C15 | H1 | 120.4° | 120.0° |
| C15 | C14 | H2 | 119.4° | 119.9° |
| C18 | C17 | C16 | 119.0° | 120.0° |
| C18 | C17 | H3 | 120.5° | 119.9° |
| C17 | C18 | H4 | 119.5° | 120.0° |
| C15 | C16 | C17 | 121.1° | 120.0° |
| C15 | C16 | CL | 119.1° | 120.0° |
| C16 | C15 | H1 | 120.4° | 120.0° |
| C17 | C16 | CL | 119.7° | 120.0° |
| C16 | C17 | H3 | 120.5° | 120.1° |
| H8 | C11 | H9 | 109.5° | 109.4° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| H13 | C9 | H15 | 109.4° | 109.5° |
| H14 | C9 | H15 | 109.4° | 109.4° |
| H16 | C5 | H17 | 109.5° | 109.5° |
| H16 | C5 | H18 | 109.5° | 109.5° |
| H17 | C5 | H18 | 109.5° | 109.5° |
| H19 | C10 | H20 | 109.5° | 109.4° |
| H19 | C10 | H21 | 109.5° | 109.4° |
| H20 | C10 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | O1 | C6 | C7 | 0.3° | 0.0° |
| C9 | O1 | C6 | C4 | 179.7° | 180.0° |
| O1 | C9 | H13 | H14 | 120.0° | 120.0° |
| O1 | C9 | H13 | H15 | 120.0° | 120.0° |
| O1 | C9 | H14 | H15 | 120.0° | 120.0° |
| O1 | C6 | C7 | C4 | 180.0° | 180.0° |
| O1 | C6 | C7 | C8 | 179.8° | 180.0° |
| O1 | C6 | C4 | O | 1.8° | 0.0° |
| O1 | C6 | C4 | C3 | 179.5° | 179.7° |
| O1 | C6 | C7 | H12 | 0.2° | 0.0° |
| C6 | O1 | C9 | H13 | 180.0° | 60.0° |
| C6 | O1 | C9 | H14 | 60.0° | 60.0° |
| C6 | O1 | C9 | H15 | 60.0° | 180.0° |
| C6 | C7 | C8 | H12 | 180.0° | 180.0° |
| C7 | C6 | C4 | O | 178.2° | 180.0° |
| C7 | C6 | C4 | C3 | 0.5° | 0.3° |
| C6 | C7 | C8 | C2 | 0.1° | 0.0° |
| C6 | C7 | C8 | H11 | 179.9° | 180.0° |
| C4 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C4 | O | C3 | 178.7° | 179.7° |
| C6 | C4 | O | C5 | 88.8° | 89.9° |
| C6 | C4 | C3 | C2 | 0.5° | 0.5° |
| C6 | C4 | C3 | O2 | 179.1° | 179.7° |
| C4 | C6 | C7 | H12 | 179.8° | 180.0° |
| C7 | C8 | C2 | H11 | 180.0° | 180.0° |
| C7 | C8 | C2 | C3 | 0.2° | 0.2° |
| C7 | C8 | C2 | C1 | 177.5° | 180.0° |
| O | C4 | C3 | C2 | 178.2° | 179.8° |
| O | C4 | C3 | O2 | 0.4° | 0.0° |
| C4 | O | C5 | H16 | 180.0° | 64.2° |
| C4 | O | C5 | H17 | 60.0° | 175.8° |
| C4 | O | C5 | H18 | 60.0° | 55.8° |
| C5 | O | C4 | C3 | 89.8° | 90.4° |
| O | C5 | H16 | H17 | 120.0° | 120.0° |
| O | C5 | H16 | H18 | 120.0° | 120.0° |
| O | C5 | H17 | H18 | 120.0° | 120.0° |
| C4 | C3 | C2 | C8 | 0.2° | 0.5° |
| C4 | C3 | O2 | C10 | 75.0° | 85.2° |
| C4 | C3 | C2 | O2 | 178.6° | 179.8° |
| C4 | C3 | C2 | C1 | 177.2° | 179.8° |
| C8 | C2 | C3 | C1 | 177.4° | 179.7° |
| C8 | C2 | C3 | O2 | 178.8° | 179.7° |
| C8 | C2 | C1 | N | 40.9° | 60.0° |
| C8 | C2 | C1 | C11 | 80.7° | 59.4° |
| C8 | C2 | C1 | H10 | 161.6° | 179.7° |
| C2 | C8 | C7 | H12 | 179.9° | 180.0° |
| N2 | C19 | N3 | H7 | 180.0° | 179.7° |
| C19 | N2 | N | C1 | 177.5° | 180.0° |
| C19 | N2 | N | C | 0.2° | 0.0° |
| N2 | C19 | N3 | C | 0.2° | 0.1° |
| N | N2 | C19 | N3 | 0.0° | 0.1° |
| N2 | N | C1 | C2 | 37.3° | 41.2° |
| N2 | N | C1 | C | 177.3° | 180.0° |
| N2 | N | C1 | C11 | 160.0° | 161.0° |
| N2 | N | C | N3 | 0.4° | 0.1° |
| N2 | N | C | N1 | 178.2° | 179.8° |
| N | N2 | C19 | H7 | 179.9° | 179.8° |
| N2 | N | C1 | H10 | 83.1° | 79.2° |
| C10 | O2 | C3 | C2 | 106.4° | 95.0° |
| O2 | C10 | H19 | H20 | 120.0° | 120.0° |
| O2 | C10 | H19 | H21 | 120.0° | 120.0° |
| O2 | C10 | H20 | H21 | 120.0° | 120.1° |
| C3 | C2 | C1 | N | 141.9° | 120.3° |
| C3 | C2 | C1 | C11 | 96.6° | 120.4° |
| C3 | C2 | C1 | H10 | 21.1° | 0.1° |
| C3 | C2 | C8 | H11 | 179.8° | 179.7° |
| O2 | C3 | C2 | C1 | 1.4° | 0.0° |
| C3 | O2 | C10 | H19 | 180.0° | 65.0° |
| C3 | O2 | C10 | H20 | 60.0° | 55.0° |
| C3 | O2 | C10 | H21 | 60.0° | 175.0° |
| C19 | N3 | C | N | 0.4° | 0.2° |
| C19 | N3 | C | N1 | 178.0° | 179.9° |
| C2 | C1 | N | C11 | 122.7° | 119.8° |
| C2 | C1 | N | H10 | 120.4° | 120.4° |
| C2 | C1 | N | C | 145.5° | 138.7° |
| C2 | C1 | C11 | H10 | 117.8° | 120.4° |
| C2 | C1 | C11 | C12 | 171.4° | 168.9° |
| C2 | C1 | C11 | H8 | 68.1° | 48.9° |
| C2 | C1 | C11 | H9 | 50.8° | 70.9° |
| C1 | C2 | C8 | H11 | 2.5° | 0.0° |
| N | C1 | C11 | H10 | 117.4° | 119.8° |
| C1 | N | C | N3 | 177.2° | 179.9° |
| C1 | N | C | N1 | 0.6° | 0.2° |
| N | C1 | C11 | C12 | 46.6° | 49.1° |
| N | C1 | C11 | H8 | 167.1° | 70.9° |
| N | C1 | C11 | H9 | 74.0° | 169.2° |
| C | N | C1 | C11 | 22.8° | 18.9° |
| N | C | N3 | N1 | 177.6° | 179.7° |
| N | C | N1 | C12 | 3.2° | 12.8° |
| N | C | N1 | H6 | 118.4° | 167.0° |
| C | N | C1 | H10 | 94.1° | 100.9° |
| C1 | C11 | C12 | H8 | 120.5° | 120.0° |
| C1 | C11 | C12 | H9 | 120.5° | 120.1° |
| C1 | C11 | C12 | N1 | 50.5° | 62.4° |
| C1 | C11 | C12 | C13 | 171.6° | 177.8° |
| C1 | C11 | C12 | H5 | 70.2° | 57.4° |
| C1 | C11 | H8 | H9 | 118.4° | 119.9° |
| N3 | C | N1 | C12 | 174.2° | 166.8° |
| N3 | C | N1 | H6 | 64.2° | 13.3° |
| C | N3 | C19 | H7 | 179.7° | 179.9° |
| C | N1 | C12 | C11 | 28.0° | 43.4° |
| C | N1 | C12 | H6 | 121.5° | 179.9° |
| C | N1 | C12 | C13 | 148.1° | 163.3° |
| C | N1 | C12 | H5 | 92.1° | 76.4° |
| C11 | C12 | N1 | C13 | 120.1° | 119.8° |
| C11 | C12 | N1 | H5 | 120.2° | 119.9° |
| C11 | C12 | C13 | H5 | 118.1° | 120.5° |
| C11 | C12 | C13 | C14 | 101.5° | 100.5° |
| C11 | C12 | C13 | C18 | 76.4° | 79.8° |
| C11 | C12 | N1 | H6 | 93.5° | 136.4° |
| C12 | C11 | H8 | H9 | 118.5° | 119.9° |
| C12 | C11 | C1 | H10 | 70.8° | 70.7° |
| N1 | C12 | C13 | H5 | 120.2° | 120.3° |
| N1 | C12 | C13 | C14 | 20.3° | 140.3° |
| N1 | C12 | C13 | C18 | 161.8° | 39.4° |
| N1 | C12 | C11 | H8 | 170.9° | 57.7° |
| N1 | C12 | C11 | H9 | 70.1° | 177.5° |
| C12 | C13 | C14 | C18 | 178.0° | 179.7° |
| C12 | C13 | C14 | C15 | 177.2° | 180.0° |
| C12 | C13 | C18 | C17 | 177.2° | 180.0° |
| C12 | C13 | C14 | H2 | 2.9° | 0.1° |
| C12 | C13 | C18 | H4 | 2.8° | 0.1° |
| C13 | C12 | N1 | H6 | 26.6° | 16.6° |
| C13 | C12 | C11 | H8 | 67.9° | 62.2° |
| C13 | C12 | C11 | H9 | 51.1° | 57.7° |
| C13 | C14 | C15 | H2 | 180.0° | 179.9° |
| C14 | C13 | C18 | C17 | 0.8° | 0.3° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H1 | 179.9° | 180.0° |
| C14 | C13 | C18 | H4 | 179.2° | 179.7° |
| C14 | C13 | C12 | H5 | 140.4° | 20.0° |
| C18 | C13 | C14 | C15 | 0.9° | 0.3° |
| C13 | C18 | C17 | H4 | 180.0° | 179.9° |
| C13 | C18 | C17 | C16 | 0.3° | 0.0° |
| C18 | C13 | C14 | H2 | 179.1° | 179.8° |
| C13 | C18 | C17 | H3 | 179.7° | 179.9° |
| C18 | C13 | C12 | H5 | 41.6° | 159.7° |
| C14 | C15 | C16 | H1 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.2° | 0.3° |
| C14 | C15 | C16 | CL | 176.2° | 180.0° |
| C18 | C17 | C16 | C15 | 1.3° | 0.3° |
| C18 | C17 | C16 | H3 | 180.0° | 180.0° |
| C18 | C17 | C16 | CL | 176.1° | 180.0° |
| C15 | C16 | C17 | CL | 177.4° | 179.7° |
| C16 | C15 | C14 | H2 | 179.9° | 180.0° |
| C15 | C16 | C17 | H3 | 178.7° | 179.7° |
| C17 | C16 | C15 | H1 | 178.8° | 179.7° |
| C16 | C17 | C18 | H4 | 179.7° | 180.0° |
| CL | C16 | C15 | H1 | 3.8° | 0.0° |
| CL | C16 | C17 | H3 | 3.9° | 0.0° |
| H1 | C15 | C14 | H2 | 0.1° | 0.1° |
| H3 | C17 | C18 | H4 | 0.3° | 0.0° |
| H5 | C12 | N1 | H6 | 146.3° | 103.7° |
| H5 | C12 | C11 | H8 | 50.3° | 177.4° |
| H5 | C12 | C11 | H9 | 169.3° | 62.7° |
| H8 | C11 | C1 | H10 | 49.7° | 169.3° |
| H9 | C11 | C1 | H10 | 168.6° | 49.4° |
| H11 | C8 | C7 | H12 | 0.1° | 0.0° |
| H13 | C9 | H14 | H15 | 120.0° | 120.0° |
| H16 | C5 | H17 | H18 | 120.0° | 120.0° |
| H19 | C10 | H20 | H21 | 120.0° | 119.9° |
