KL5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C9 | sing | 1.47Å | 1.46Å | |
| N2 | C8 | sing | 1.35Å | 1.34Å | |
| S1 | C8 | doub | 1.71Å | 1.68Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C8 | N1 | sing | 1.35Å | 1.35Å | |
| C15 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.40Å | 1.42Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | B1 | sing | 1.37Å | 1.46Å | |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | B1 | sing | 1.56Å | 1.61Å | |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| B1 | O1 | sing | 1.38Å | 1.48Å | |
| B1 | O3 | sing | 1.37Å | 1.47Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| O1 | C7 | sing | 1.44Å | 1.42Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N2 | C8 | 125.4° | 120.0° |
| N2 | C9 | C10 | 113.6° | 109.5° |
| N2 | C9 | H10 | 108.4° | 109.5° |
| N2 | C9 | H11 | 108.4° | 109.5° |
| C9 | N2 | H15 | 117.3° | 120.0° |
| N2 | C8 | S1 | 122.3° | 120.0° |
| N2 | C8 | N1 | 113.1° | 120.0° |
| C8 | N2 | H15 | 117.3° | 120.0° |
| S1 | C8 | N1 | 124.6° | 120.0° |
| C9 | C10 | C15 | 120.8° | 120.0° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C10 | C9 | H10 | 108.4° | 109.5° |
| C10 | C9 | H11 | 108.4° | 109.5° |
| C8 | N1 | C3 | 131.5° | 120.0° |
| C8 | N1 | H14 | 114.3° | 120.0° |
| C10 | C15 | C14 | 120.8° | 120.0° |
| C15 | C10 | C11 | 118.4° | 120.0° |
| C10 | C15 | H4 | 119.6° | 120.0° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C15 | C14 | H1 | 120.0° | 119.9° |
| C14 | C15 | H4 | 119.6° | 120.0° |
| C10 | C11 | C12 | 120.8° | 120.0° |
| C10 | C11 | H12 | 119.6° | 120.0° |
| N1 | C3 | C2 | 119.3° | 120.0° |
| N1 | C3 | C4 | 121.3° | 120.1° |
| C3 | N1 | H14 | 114.3° | 120.0° |
| C14 | C13 | C12 | 119.7° | 120.0° |
| C13 | C14 | H1 | 119.9° | 120.1° |
| C14 | C13 | H2 | 120.2° | 120.0° |
| C2 | C3 | C4 | 119.3° | 119.9° |
| C3 | C2 | C1 | 122.1° | 119.7° |
| C3 | C2 | H5 | 119.0° | 120.1° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| C3 | C4 | H6 | 120.2° | 120.0° |
| O2 | B1 | C1 | 116.3° | 110.1° |
| O2 | B1 | O1 | 107.9° | 110.2° |
| O2 | B1 | O3 | 109.8° | 110.3° |
| B1 | O2 | H16 | 109.5° | 114.0° |
| C2 | C1 | B1 | 133.1° | 133.5° |
| C2 | C1 | C6 | 117.2° | 120.2° |
| C1 | C2 | H5 | 118.9° | 120.2° |
| C11 | C12 | C13 | 120.2° | 120.0° |
| C11 | C12 | H3 | 119.9° | 120.0° |
| C12 | C11 | H12 | 119.6° | 120.0° |
| C12 | C13 | H2 | 120.1° | 120.0° |
| C13 | C12 | H3 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.4° | 119.9° |
| C5 | C4 | H6 | 120.1° | 119.9° |
| C4 | C5 | H7 | 119.8° | 120.1° |
| B1 | C1 | C6 | 109.7° | 106.2° |
| C1 | B1 | O1 | 99.2° | 105.9° |
| C1 | B1 | O3 | 113.0° | 110.1° |
| C1 | C6 | C5 | 121.3° | 120.2° |
| C1 | C6 | C7 | 108.9° | 106.3° |
| O1 | B1 | O3 | 110.0° | 110.1° |
| B1 | O1 | C7 | 113.8° | 106.1° |
| B1 | O3 | H13 | 109.5° | 114.0° |
| C5 | C6 | C7 | 129.8° | 133.5° |
| C6 | C5 | H7 | 119.8° | 120.0° |
| C6 | C7 | O1 | 106.3° | 106.5° |
| C6 | C7 | H8 | 110.3° | 110.0° |
| C6 | C7 | H9 | 110.3° | 110.1° |
| O1 | C7 | H8 | 110.2° | 110.0° |
| O1 | C7 | H9 | 110.3° | 110.1° |
| H8 | C7 | H9 | 109.5° | 110.0° |
| H10 | C9 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | N2 | C8 | H15 | 180.0° | 179.9° |
| C9 | N2 | C8 | S1 | 178.7° | 0.0° |
| N2 | C9 | C10 | H10 | 120.6° | 120.0° |
| N2 | C9 | C10 | H11 | 120.6° | 120.0° |
| C9 | N2 | C8 | N1 | 1.9° | 179.9° |
| N2 | C9 | C10 | C15 | 118.1° | 90.0° |
| N2 | C9 | C10 | C11 | 62.0° | 89.4° |
| N2 | C9 | H10 | H11 | 118.1° | 120.0° |
| N2 | C8 | S1 | N1 | 179.4° | 179.9° |
| C8 | N2 | C9 | C10 | 105.0° | 180.0° |
| N2 | C8 | N1 | C3 | 179.8° | 175.8° |
| C8 | N2 | C9 | H10 | 15.7° | 60.0° |
| C8 | N2 | C9 | H11 | 134.4° | 60.0° |
| N2 | C8 | N1 | H14 | 0.2° | 4.3° |
| S1 | C8 | N1 | C3 | 0.8° | 4.1° |
| S1 | C8 | N1 | H14 | 179.2° | 175.7° |
| S1 | C8 | N2 | H15 | 1.3° | 179.9° |
| C9 | C10 | C15 | C11 | 179.9° | 179.5° |
| C9 | C10 | C15 | C14 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 179.9° | 179.7° |
| C9 | C10 | C15 | H4 | 0.0° | 0.5° |
| C10 | C9 | H10 | H11 | 118.1° | 120.0° |
| C9 | C10 | C11 | H12 | 0.1° | 0.5° |
| C10 | C9 | N2 | H15 | 75.1° | 0.1° |
| C8 | N1 | C3 | H14 | 180.0° | 179.9° |
| C8 | N1 | C3 | C2 | 135.8° | 134.5° |
| C8 | N1 | C3 | C4 | 45.8° | 45.4° |
| N1 | C8 | N2 | H15 | 178.2° | 0.0° |
| C10 | C15 | C14 | H4 | 180.0° | 179.5° |
| C10 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C10 | C11 | C12 | 0.0° | 0.8° |
| C10 | C15 | C14 | H1 | 180.0° | 179.7° |
| C15 | C10 | C9 | H10 | 121.3° | 150.0° |
| C15 | C10 | C9 | H11 | 2.5° | 30.0° |
| C15 | C10 | C11 | H12 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 0.1° | 0.5° |
| C15 | C14 | C13 | H1 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.1° | 0.3° |
| C15 | C14 | C13 | H2 | 179.9° | 179.7° |
| C10 | C11 | C12 | H12 | 180.0° | 179.2° |
| C10 | C11 | C12 | C13 | 0.1° | 0.6° |
| C10 | C11 | C12 | H3 | 179.9° | 179.5° |
| C11 | C10 | C15 | H4 | 179.9° | 180.0° |
| C11 | C10 | C9 | H10 | 58.6° | 30.5° |
| C11 | C10 | C9 | H11 | 177.4° | 150.5° |
| N1 | C3 | C2 | C4 | 178.4° | 180.0° |
| N1 | C3 | C2 | C1 | 178.2° | 180.0° |
| N1 | C3 | C4 | C5 | 178.2° | 179.9° |
| N1 | C3 | C2 | H5 | 1.7° | 0.0° |
| N1 | C3 | C4 | H6 | 1.8° | 0.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C14 | C13 | C12 | H2 | 180.0° | 180.0° |
| C14 | C13 | C12 | H3 | 179.9° | 180.0° |
| C13 | C14 | C15 | H4 | 179.9° | 179.5° |
| C3 | C2 | C1 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C1 | B1 | 178.4° | 179.9° |
| C3 | C2 | C1 | C6 | 0.0° | 0.2° |
| C2 | C3 | C4 | H6 | 179.9° | 180.0° |
| C2 | C3 | N1 | H14 | 44.2° | 45.6° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.4° |
| C4 | C3 | C2 | H5 | 179.9° | 180.0° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C4 | C3 | N1 | H14 | 134.2° | 134.4° |
| O2 | B1 | C1 | C2 | 57.3° | 42.6° |
| O2 | B1 | C1 | O1 | 115.3° | 119.1° |
| O2 | B1 | C1 | O3 | 128.3° | 121.9° |
| O2 | B1 | C1 | C6 | 124.1° | 137.2° |
| O2 | B1 | O1 | O3 | 119.7° | 121.9° |
| O2 | B1 | O1 | C7 | 136.0° | 148.1° |
| O2 | B1 | O3 | H13 | 180.0° | 58.2° |
| C2 | C1 | B1 | C6 | 178.6° | 179.7° |
| C2 | C1 | B1 | O1 | 172.6° | 161.7° |
| C2 | C1 | B1 | O3 | 71.0° | 79.3° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | C7 | 179.6° | 180.0° |
| C11 | C12 | C13 | H3 | 180.0° | 179.9° |
| C11 | C12 | C13 | H2 | 179.8° | 180.0° |
| C12 | C13 | C14 | H1 | 179.9° | 180.0° |
| C13 | C12 | C11 | H12 | 179.9° | 179.8° |
| C4 | C5 | C6 | C1 | 0.1° | 0.5° |
| C4 | C5 | C6 | H7 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 179.6° | 180.0° |
| C1 | B1 | O1 | O3 | 118.7° | 119.0° |
| B1 | C1 | C6 | C5 | 178.9° | 179.8° |
| B1 | C1 | C6 | C7 | 0.8° | 0.2° |
| C1 | B1 | O1 | C7 | 14.4° | 29.0° |
| B1 | C1 | C2 | H5 | 1.5° | 0.1° |
| C1 | B1 | O3 | H13 | 48.4° | 180.0° |
| C1 | B1 | O2 | H16 | 180.0° | 180.0° |
| C6 | C1 | B1 | O1 | 8.8° | 18.1° |
| C6 | C1 | B1 | O3 | 107.6° | 101.0° |
| C1 | C6 | C5 | C7 | 179.7° | 179.4° |
| C1 | C6 | C7 | O1 | 8.1° | 17.6° |
| C6 | C1 | C2 | H5 | 180.0° | 179.8° |
| C1 | C6 | C5 | H7 | 179.9° | 179.8° |
| C1 | C6 | C7 | H8 | 111.4° | 101.6° |
| C1 | C6 | C7 | H9 | 127.5° | 137.0° |
| B1 | O1 | C7 | C6 | 14.9° | 29.6° |
| B1 | O1 | C7 | H8 | 104.6° | 89.6° |
| B1 | O1 | C7 | H9 | 134.4° | 148.9° |
| O1 | B1 | O3 | H13 | 61.4° | 63.6° |
| O1 | B1 | O2 | H16 | 69.7° | 63.6° |
| O3 | B1 | O1 | C7 | 104.2° | 90.0° |
| O3 | B1 | O2 | H16 | 50.2° | 58.2° |
| C5 | C6 | C7 | O1 | 172.2° | 162.9° |
| C6 | C5 | C4 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | H8 | 68.3° | 77.9° |
| C5 | C6 | C7 | H9 | 52.7° | 43.5° |
| C6 | C7 | O1 | H8 | 119.5° | 119.2° |
| C6 | C7 | O1 | H9 | 119.5° | 119.3° |
| C7 | C6 | C5 | H7 | 0.4° | 0.4° |
| C6 | C7 | H8 | H9 | 121.5° | 121.4° |
| O1 | C7 | H8 | H9 | 121.5° | 121.5° |
| H1 | C14 | C13 | H2 | 0.1° | 0.0° |
| H1 | C14 | C15 | H4 | 0.1° | 0.2° |
| H2 | C13 | C12 | H3 | 0.1° | 0.1° |
| H3 | C12 | C11 | H12 | 0.1° | 0.3° |
| H6 | C4 | C5 | H7 | 0.0° | 0.1° |
| H10 | C9 | N2 | H15 | 164.3° | 120.0° |
| H11 | C9 | N2 | H15 | 45.5° | 120.0° |
