KLR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C11 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C10 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | N | sing | 1.46Å | 1.49Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| O | C4 | doub | 1.21Å | 1.22Å | |
| N | C14 | sing | 1.40Å | 1.43Å | |
| C4 | N1 | sing | 1.35Å | 1.34Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C5 | sing | 1.46Å | 1.48Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C21 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.53Å | 1.52Å | |
| C5 | C8 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.47Å | 1.47Å | |
| C20 | N3 | trip | 1.14Å | 1.14Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| N | H16 | sing | 0.97Å | 1.00Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N2 | C10 | 117.3° | 121.7° |
| N2 | C11 | C12 | 123.3° | 120.7° |
| N2 | C11 | H19 | 118.3° | 119.6° |
| N2 | C10 | C9 | 124.2° | 120.8° |
| N2 | C10 | H11 | 117.9° | 119.6° |
| C11 | C12 | C13 | 118.2° | 119.2° |
| C11 | C12 | H18 | 120.9° | 120.4° |
| C12 | C11 | H19 | 118.3° | 119.6° |
| C10 | C9 | C13 | 116.8° | 119.2° |
| C10 | C9 | C3 | 122.2° | 120.4° |
| C9 | C10 | H11 | 117.9° | 119.7° |
| C12 | C13 | C9 | 120.2° | 118.4° |
| C12 | C13 | H12 | 119.9° | 120.8° |
| C13 | C12 | H18 | 120.9° | 120.4° |
| C13 | C9 | C3 | 121.0° | 120.4° |
| C9 | C13 | H12 | 119.9° | 120.8° |
| C9 | C3 | N | 105.8° | 109.5° |
| C9 | C3 | C4 | 111.4° | 109.5° |
| C9 | C3 | H17 | 107.1° | 109.5° |
| N | C3 | C4 | 117.7° | 109.5° |
| C3 | N | C14 | 122.3° | 120.0° |
| C3 | N | H16 | 106.2° | 120.0° |
| N | C3 | H17 | 107.5° | 109.4° |
| C3 | C4 | O | 121.1° | 120.0° |
| C3 | C4 | N1 | 114.6° | 120.0° |
| C4 | C3 | H17 | 106.9° | 109.5° |
| O | C4 | N1 | 124.3° | 120.0° |
| N | C14 | C15 | 120.7° | 120.1° |
| N | C14 | C22 | 120.3° | 120.1° |
| C14 | N | H16 | 106.2° | 120.0° |
| C4 | N1 | C5 | 125.7° | 120.0° |
| C4 | N1 | H1 | 117.2° | 119.9° |
| C15 | C14 | C22 | 119.0° | 119.8° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | H13 | 119.9° | 120.0° |
| C14 | C22 | C21 | 120.2° | 119.9° |
| C14 | C22 | H15 | 119.9° | 120.0° |
| C15 | C16 | C17 | 121.2° | 120.0° |
| C16 | C15 | H13 | 119.9° | 120.0° |
| C15 | C16 | H20 | 119.4° | 120.0° |
| N1 | C5 | C6 | 108.7° | 109.5° |
| N1 | C5 | C7 | 108.8° | 109.5° |
| N1 | C5 | C8 | 108.3° | 109.5° |
| C5 | N1 | H1 | 117.1° | 120.1° |
| C22 | C21 | C17 | 121.1° | 120.1° |
| C22 | C21 | H14 | 119.4° | 120.0° |
| C21 | C22 | H15 | 119.9° | 120.1° |
| C16 | C17 | C21 | 118.1° | 120.2° |
| C16 | C17 | C18 | 120.8° | 119.9° |
| C17 | C16 | H20 | 119.4° | 120.0° |
| C6 | C5 | C7 | 110.6° | 109.5° |
| C6 | C5 | C8 | 110.2° | 109.5° |
| C5 | C6 | H2 | 109.5° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| C5 | C6 | H4 | 109.5° | 109.5° |
| C21 | C17 | C18 | 121.0° | 119.9° |
| C17 | C21 | H14 | 119.4° | 119.9° |
| C7 | C5 | C8 | 110.3° | 109.4° |
| C5 | C7 | H5 | 109.5° | 109.5° |
| C5 | C7 | H6 | 109.5° | 109.5° |
| C5 | C7 | H7 | 109.5° | 109.4° |
| C5 | C8 | H8 | 109.5° | 109.4° |
| C5 | C8 | H9 | 109.5° | 109.5° |
| C5 | C8 | H10 | 109.4° | 109.5° |
| C17 | C18 | C19 | 109.6° | 109.5° |
| C17 | C18 | H21 | 109.5° | 109.4° |
| C17 | C18 | H22 | 109.4° | 109.5° |
| C18 | C19 | C20 | 112.7° | 109.5° |
| C19 | C18 | H21 | 109.5° | 109.5° |
| C19 | C18 | H22 | 109.4° | 109.5° |
| C18 | C19 | H23 | 108.6° | 109.5° |
| C18 | C19 | H24 | 108.7° | 109.5° |
| C19 | C20 | N3 | 177.9° | 179.9° |
| C20 | C19 | H23 | 108.7° | 109.4° |
| C20 | C19 | H24 | 108.7° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H7 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.4° |
| H8 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H21 | C18 | H22 | 109.4° | 109.5° |
| H23 | C19 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C11 | C12 | H19 | 180.0° | 179.2° |
| C11 | N2 | C10 | C9 | 0.9° | 0.0° |
| N2 | C11 | C12 | C13 | 0.6° | 0.7° |
| C11 | N2 | C10 | H11 | 179.1° | 179.7° |
| N2 | C11 | C12 | H18 | 179.4° | 179.7° |
| C10 | N2 | C11 | C12 | 1.3° | 0.5° |
| N2 | C10 | C9 | H11 | 180.0° | 179.7° |
| N2 | C10 | C9 | C13 | 0.1° | 0.2° |
| N2 | C10 | C9 | C3 | 177.4° | 179.8° |
| C10 | N2 | C11 | H19 | 178.7° | 179.8° |
| C11 | C12 | C13 | H18 | 180.0° | 179.6° |
| C11 | C12 | C13 | C9 | 0.4° | 0.5° |
| C11 | C12 | C13 | H12 | 179.5° | 179.5° |
| C10 | C9 | C13 | C12 | 0.8° | 0.0° |
| C10 | C9 | C13 | C3 | 177.4° | 180.0° |
| C10 | C9 | C3 | N | 123.2° | 40.0° |
| C10 | C9 | C3 | C4 | 107.8° | 80.0° |
| C10 | C9 | C13 | H12 | 179.2° | 180.0° |
| C10 | C9 | C3 | H17 | 8.7° | 160.0° |
| C12 | C13 | C9 | H12 | 180.0° | 180.0° |
| C12 | C13 | C9 | C3 | 178.1° | 180.0° |
| C13 | C12 | C11 | H19 | 179.4° | 180.0° |
| C13 | C9 | C3 | N | 59.6° | 140.0° |
| C13 | C9 | C3 | C4 | 69.4° | 100.0° |
| C13 | C9 | C10 | H11 | 179.9° | 180.0° |
| C13 | C9 | C3 | H17 | 174.1° | 20.0° |
| C9 | C13 | C12 | H18 | 179.5° | 179.9° |
| C9 | C3 | N | C4 | 125.2° | 120.0° |
| C9 | C3 | N | H17 | 114.2° | 120.0° |
| C9 | C3 | C4 | H17 | 116.7° | 120.0° |
| C9 | C3 | C4 | O | 70.9° | 120.0° |
| C9 | C3 | N | C14 | 167.5° | 85.0° |
| C9 | C3 | C4 | N1 | 106.3° | 60.0° |
| C3 | C9 | C10 | H11 | 2.6° | 0.1° |
| C3 | C9 | C13 | H12 | 1.8° | 0.0° |
| C9 | C3 | N | H16 | 70.7° | 95.0° |
| N | C3 | C4 | H17 | 120.9° | 120.0° |
| N | C3 | C4 | O | 166.7° | 0.0° |
| C3 | N | C14 | H16 | 121.8° | 180.0° |
| N | C3 | C4 | N1 | 16.1° | 180.0° |
| C3 | N | C14 | C15 | 3.3° | 180.0° |
| C3 | N | C14 | C22 | 179.8° | 0.0° |
| C3 | C4 | O | N1 | 177.0° | 180.0° |
| C4 | C3 | N | C14 | 67.3° | 155.0° |
| C3 | C4 | N1 | C5 | 173.8° | 180.0° |
| C3 | C4 | N1 | H1 | 6.2° | 0.3° |
| C4 | C3 | N | H16 | 54.5° | 25.0° |
| O | C4 | N1 | C5 | 9.1° | 0.0° |
| O | C4 | N1 | H1 | 170.9° | 179.7° |
| O | C4 | C3 | H17 | 45.8° | 120.0° |
| N | C14 | C15 | C22 | 176.6° | 179.9° |
| N | C14 | C15 | C16 | 173.9° | 180.0° |
| N | C14 | C22 | C21 | 174.9° | 179.5° |
| N | C14 | C15 | H13 | 6.2° | 0.3° |
| N | C14 | C22 | H15 | 5.1° | 0.2° |
| C14 | N | C3 | H17 | 53.3° | 35.0° |
| C4 | N1 | C5 | H1 | 180.0° | 179.7° |
| C4 | N1 | C5 | C6 | 60.7° | 60.3° |
| C4 | N1 | C5 | C7 | 59.7° | 59.7° |
| C4 | N1 | C5 | C8 | 179.6° | 179.7° |
| N1 | C4 | C3 | H17 | 137.0° | 60.0° |
| C14 | C15 | C16 | H13 | 180.0° | 179.7° |
| C15 | C14 | C22 | C21 | 1.7° | 0.5° |
| C14 | C15 | C16 | C17 | 1.2° | 0.3° |
| C15 | C14 | C22 | H15 | 178.3° | 179.7° |
| C15 | C14 | N | H16 | 118.5° | 0.0° |
| C14 | C15 | C16 | H20 | 178.8° | 179.7° |
| C22 | C14 | C15 | C16 | 2.7° | 0.1° |
| C14 | C22 | C21 | H15 | 180.0° | 179.3° |
| C14 | C22 | C21 | C17 | 0.9° | 0.8° |
| C22 | C14 | C15 | H13 | 177.3° | 179.7° |
| C14 | C22 | C21 | H14 | 179.1° | 179.7° |
| C22 | C14 | N | H16 | 58.0° | 179.9° |
| C15 | C16 | C17 | H20 | 180.0° | 180.0° |
| C15 | C16 | C17 | C21 | 1.4° | 0.1° |
| C15 | C16 | C17 | C18 | 175.1° | 180.0° |
| N1 | C5 | C6 | C7 | 119.3° | 120.1° |
| N1 | C5 | C6 | C8 | 118.5° | 120.0° |
| N1 | C5 | C7 | C8 | 118.6° | 120.0° |
| N1 | C5 | C6 | H2 | 180.0° | 60.0° |
| N1 | C5 | C6 | H3 | 60.0° | 180.0° |
| N1 | C5 | C6 | H4 | 60.0° | 60.0° |
| N1 | C5 | C7 | H5 | 180.0° | 60.0° |
| N1 | C5 | C7 | H6 | 60.0° | 180.0° |
| N1 | C5 | C7 | H7 | 60.0° | 60.0° |
| N1 | C5 | C8 | H8 | 180.0° | 60.0° |
| N1 | C5 | C8 | H9 | 60.0° | 179.9° |
| N1 | C5 | C8 | H10 | 60.0° | 60.0° |
| C22 | C21 | C17 | C16 | 2.5° | 0.6° |
| C22 | C21 | C17 | H14 | 180.0° | 179.5° |
| C22 | C21 | C17 | C18 | 174.0° | 179.5° |
| C16 | C17 | C21 | C18 | 176.5° | 179.9° |
| C16 | C17 | C18 | C19 | 103.4° | 90.1° |
| C17 | C16 | C15 | H13 | 178.8° | 179.9° |
| C16 | C17 | C21 | H14 | 177.5° | 179.9° |
| C16 | C17 | C18 | H21 | 136.5° | 29.9° |
| C16 | C17 | C18 | H22 | 16.6° | 150.0° |
| C6 | C5 | C7 | C8 | 122.1° | 120.0° |
| C6 | C5 | N1 | H1 | 119.3° | 120.0° |
| C5 | C6 | H2 | H3 | 120.0° | 120.0° |
| C5 | C6 | H2 | H4 | 120.0° | 120.0° |
| C5 | C6 | H3 | H4 | 120.0° | 120.0° |
| C6 | C5 | C7 | H5 | 60.7° | 180.0° |
| C6 | C5 | C7 | H6 | 179.3° | 60.0° |
| C6 | C5 | C7 | H7 | 59.3° | 60.0° |
| C6 | C5 | C8 | H8 | 61.3° | 60.0° |
| C6 | C5 | C8 | H9 | 58.7° | 59.9° |
| C6 | C5 | C8 | H10 | 178.7° | 180.0° |
| C21 | C17 | C18 | C19 | 73.0° | 90.0° |
| C17 | C21 | C22 | H15 | 179.0° | 180.0° |
| C21 | C17 | C16 | H20 | 178.6° | 180.0° |
| C21 | C17 | C18 | H21 | 47.1° | 150.0° |
| C21 | C17 | C18 | H22 | 167.0° | 30.0° |
| C7 | C5 | N1 | H1 | 120.2° | 119.9° |
| C7 | C5 | C6 | H2 | 60.7° | 60.0° |
| C7 | C5 | C6 | H3 | 59.3° | 59.9° |
| C7 | C5 | C6 | H4 | 179.3° | 179.9° |
| C5 | C7 | H5 | H6 | 120.0° | 120.0° |
| C5 | C7 | H5 | H7 | 120.0° | 120.0° |
| C5 | C7 | H6 | H7 | 120.0° | 120.0° |
| C7 | C5 | C8 | H8 | 61.1° | 180.0° |
| C7 | C5 | C8 | H9 | 178.9° | 60.0° |
| C7 | C5 | C8 | H10 | 58.9° | 60.0° |
| C8 | C5 | N1 | H1 | 0.4° | 0.0° |
| C8 | C5 | C6 | H2 | 61.5° | 180.0° |
| C8 | C5 | C6 | H3 | 178.5° | 60.0° |
| C8 | C5 | C6 | H4 | 58.5° | 60.0° |
| C8 | C5 | C7 | H5 | 61.4° | 60.0° |
| C8 | C5 | C7 | H6 | 58.6° | 60.0° |
| C8 | C5 | C7 | H7 | 178.6° | 180.0° |
| C5 | C8 | H8 | H9 | 120.0° | 120.0° |
| C5 | C8 | H8 | H10 | 120.0° | 120.0° |
| C5 | C8 | H9 | H10 | 120.0° | 120.0° |
| C17 | C18 | C19 | H21 | 120.0° | 119.9° |
| C17 | C18 | C19 | H22 | 120.0° | 120.0° |
| C17 | C18 | C19 | C20 | 91.8° | 180.0° |
| C18 | C17 | C21 | H14 | 6.0° | 0.0° |
| C18 | C17 | C16 | H20 | 4.9° | 0.1° |
| C17 | C18 | H21 | H22 | 119.9° | 120.0° |
| C17 | C18 | C19 | H23 | 147.8° | 60.0° |
| C17 | C18 | C19 | H24 | 28.7° | 60.0° |
| C18 | C19 | C20 | H23 | 120.5° | 120.0° |
| C18 | C19 | C20 | H24 | 120.5° | 120.0° |
| C18 | C19 | C20 | N3 | 37.7° | 115.0° |
| C19 | C18 | H21 | H22 | 119.9° | 120.0° |
| C18 | C19 | H23 | H24 | 118.5° | 120.0° |
| C20 | C19 | C18 | H21 | 28.3° | 60.0° |
| C20 | C19 | C18 | H22 | 148.2° | 60.0° |
| C20 | C19 | H23 | H24 | 118.5° | 120.0° |
| N3 | C20 | C19 | H23 | 82.8° | 125.0° |
| N3 | C20 | C19 | H24 | 158.1° | 5.0° |
| H2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H5 | C7 | H6 | H7 | 120.0° | 120.0° |
| H8 | C8 | H9 | H10 | 120.0° | 120.0° |
| H12 | C13 | C12 | H18 | 0.5° | 0.1° |
| H13 | C15 | C16 | H20 | 1.2° | 0.0° |
| H14 | C21 | C22 | H15 | 1.0° | 0.4° |
| H16 | N | C3 | H17 | 175.1° | 145.0° |
| H18 | C12 | C11 | H19 | 0.6° | 0.4° |
| H21 | C18 | C19 | H23 | 92.2° | 60.0° |
| H21 | C18 | C19 | H24 | 148.8° | 180.0° |
| H22 | C18 | C19 | H23 | 27.7° | 180.0° |
| H22 | C18 | C19 | H24 | 91.3° | 60.0° |
