KG3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C3 | sing | 1.48Å | 1.48Å | |
| N2 | C6 | sing | 1.31Å | 1.31Å | Aromatic |
| C3 | N5 | sing | 1.35Å | 1.36Å | |
| C3 | O15 | doub | 1.22Å | 1.22Å | |
| C4 | N8 | sing | 1.39Å | 1.40Å | |
| C4 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| N5 | C11 | sing | 1.40Å | 1.41Å | |
| C6 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C9 | sing | 1.53Å | 1.52Å | |
| C7 | C10 | sing | 1.53Å | 1.54Å | |
| N8 | C19 | sing | 1.40Å | 1.42Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C11 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C14 | sing | 1.51Å | 1.55Å | |
| C12 | N23 | sing | 1.35Å | 1.38Å | |
| C12 | O21 | doub | 1.21Å | 1.23Å | |
| C13 | C27 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| N16 | C22 | doub | 1.32Å | 1.31Å | Aromatic |
| N16 | C25 | sing | 1.32Å | 1.32Å | Aromatic |
| N17 | C24 | doub | 1.32Å | 1.31Å | Aromatic |
| N17 | C22 | sing | 1.32Å | 1.33Å | Aromatic |
| C18 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| N23 | C28 | sing | 1.46Å | 1.47Å | |
| C26 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| N8 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| N23 | H18 | sing | 0.97Å | 1.00Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å | |
| C30 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C4 | 119.9° | 120.4° |
| N2 | C1 | C3 | 120.8° | 119.8° |
| C1 | N2 | C6 | 123.4° | 121.7° |
| C4 | C1 | C3 | 119.2° | 119.8° |
| C1 | C4 | N8 | 121.9° | 120.6° |
| C1 | C4 | C18 | 117.3° | 118.8° |
| C1 | C3 | N5 | 120.9° | 120.1° |
| C1 | C3 | O15 | 117.9° | 120.0° |
| N2 | C6 | C20 | 119.7° | 121.1° |
| N2 | C6 | C7 | 120.8° | 119.5° |
| N5 | C3 | O15 | 121.2° | 120.0° |
| C3 | N5 | C11 | 125.1° | 120.0° |
| C3 | N5 | H11 | 117.4° | 119.9° |
| N8 | C4 | C18 | 120.7° | 120.6° |
| C4 | N8 | C19 | 123.2° | 120.0° |
| C4 | N8 | H12 | 118.4° | 120.0° |
| C4 | C18 | C20 | 120.0° | 118.4° |
| C4 | C18 | H17 | 120.0° | 120.7° |
| N5 | C11 | C26 | 125.0° | 120.1° |
| N5 | C11 | C13 | 115.5° | 120.1° |
| C11 | N5 | H11 | 117.5° | 120.0° |
| C20 | C6 | C7 | 119.5° | 119.4° |
| C6 | C20 | C18 | 119.6° | 119.5° |
| C6 | C20 | H4 | 120.2° | 120.3° |
| C6 | C7 | C9 | 111.8° | 117.5° |
| C6 | C7 | C10 | 121.0° | 117.5° |
| C6 | C7 | H1 | 117.1° | 115.6° |
| C9 | C7 | C10 | 60.7° | 60.0° |
| C7 | C9 | C10 | 60.5° | 60.0° |
| C9 | C7 | H1 | 117.0° | 117.5° |
| C7 | C9 | H13 | 119.9° | 117.5° |
| C7 | C9 | H14 | 119.9° | 117.5° |
| C7 | C10 | C9 | 58.8° | 60.0° |
| C10 | C7 | H1 | 116.5° | 117.5° |
| C7 | C10 | H2 | 120.2° | 117.5° |
| C7 | C10 | H3 | 120.2° | 117.4° |
| N8 | C19 | C24 | 121.2° | 120.9° |
| N8 | C19 | C25 | 120.3° | 120.8° |
| C19 | N8 | H12 | 118.4° | 120.0° |
| C9 | C10 | H2 | 120.2° | 117.5° |
| C9 | C10 | H3 | 120.2° | 117.5° |
| C10 | C9 | H13 | 119.9° | 117.5° |
| C10 | C9 | H14 | 119.9° | 117.5° |
| C26 | C11 | C13 | 119.5° | 119.9° |
| C11 | C26 | C29 | 119.5° | 119.9° |
| C11 | C26 | H7 | 120.3° | 120.1° |
| C11 | C13 | C27 | 120.4° | 119.9° |
| C11 | C13 | C14 | 116.5° | 120.0° |
| C14 | C12 | N23 | 121.8° | 120.0° |
| C14 | C12 | O21 | 120.9° | 120.0° |
| C12 | C14 | C13 | 120.1° | 109.5° |
| C12 | C14 | H15 | 106.7° | 109.4° |
| C12 | C14 | H16 | 106.8° | 109.5° |
| N23 | C12 | O21 | 117.3° | 120.0° |
| C12 | N23 | C28 | 121.5° | 120.0° |
| C12 | N23 | H18 | 119.2° | 120.0° |
| C27 | C13 | C14 | 123.0° | 120.1° |
| C13 | C27 | C30 | 119.9° | 120.1° |
| C13 | C27 | H20 | 120.0° | 120.0° |
| C13 | C14 | H15 | 106.8° | 109.4° |
| C13 | C14 | H16 | 106.7° | 109.5° |
| C22 | N16 | C25 | 120.3° | 120.9° |
| N16 | C22 | N17 | 122.5° | 121.9° |
| N16 | C22 | H5 | 118.8° | 119.0° |
| N16 | C25 | C19 | 119.5° | 118.9° |
| N16 | C25 | H19 | 120.3° | 120.5° |
| C24 | N17 | C22 | 121.8° | 120.9° |
| N17 | C24 | C19 | 117.5° | 119.0° |
| N17 | C24 | H6 | 121.3° | 120.5° |
| N17 | C22 | H5 | 118.8° | 119.1° |
| C18 | C20 | H4 | 120.2° | 120.2° |
| C20 | C18 | H17 | 120.0° | 120.8° |
| C24 | C19 | C25 | 118.4° | 118.3° |
| C19 | C24 | H6 | 121.2° | 120.5° |
| C19 | C25 | H19 | 120.2° | 120.5° |
| N23 | C28 | H8 | 109.5° | 109.5° |
| N23 | C28 | H9 | 109.5° | 109.5° |
| N23 | C28 | H10 | 109.5° | 109.5° |
| C28 | N23 | H18 | 119.2° | 120.0° |
| C26 | C29 | C30 | 121.4° | 120.1° |
| C29 | C26 | H7 | 120.3° | 120.0° |
| C26 | C29 | H21 | 119.3° | 120.0° |
| C27 | C30 | C29 | 119.3° | 120.1° |
| C30 | C27 | H20 | 120.0° | 119.9° |
| C27 | C30 | H22 | 120.4° | 120.0° |
| C30 | C29 | H21 | 119.3° | 119.9° |
| C29 | C30 | H22 | 120.3° | 119.9° |
| H2 | C10 | H3 | 109.5° | 115.6° |
| H8 | C28 | H9 | 109.5° | 109.5° |
| H8 | C28 | H10 | 109.5° | 109.4° |
| H9 | C28 | H10 | 109.5° | 109.4° |
| H13 | C9 | H14 | 109.5° | 115.6° |
| H15 | C14 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C4 | C3 | 177.0° | 179.9° |
| N2 | C1 | C3 | N5 | 8.6° | 2.8° |
| N2 | C1 | C3 | O15 | 173.5° | 177.2° |
| N2 | C1 | C4 | N8 | 178.5° | 180.0° |
| N2 | C1 | C4 | C18 | 2.1° | 0.3° |
| C1 | N2 | C6 | C20 | 1.9° | 0.2° |
| C1 | N2 | C6 | C7 | 178.9° | 180.0° |
| C4 | C1 | N2 | C6 | 2.4° | 0.1° |
| C4 | C1 | C3 | N5 | 168.4° | 177.3° |
| C4 | C1 | C3 | O15 | 9.6° | 2.7° |
| C1 | C4 | N8 | C18 | 176.3° | 179.7° |
| C1 | C4 | N8 | C19 | 163.8° | 80.1° |
| C1 | C4 | C18 | C20 | 1.4° | 0.2° |
| C1 | C4 | N8 | H12 | 16.2° | 99.9° |
| C1 | C4 | C18 | H17 | 178.6° | 179.8° |
| C3 | C1 | N2 | C6 | 179.4° | 180.0° |
| C1 | C3 | N5 | O15 | 177.8° | 180.0° |
| C3 | C1 | C4 | N8 | 4.5° | 0.0° |
| C3 | C1 | C4 | C18 | 179.1° | 179.8° |
| C1 | C3 | N5 | C11 | 176.4° | 174.7° |
| C1 | C3 | N5 | H11 | 3.6° | 5.3° |
| N2 | C6 | C20 | C7 | 179.2° | 179.8° |
| N2 | C6 | C7 | C9 | 34.9° | 95.2° |
| N2 | C6 | C7 | C10 | 33.1° | 163.8° |
| N2 | C6 | C20 | C18 | 1.1° | 0.2° |
| N2 | C6 | C7 | H1 | 173.8° | 50.5° |
| N2 | C6 | C20 | H4 | 178.9° | 179.8° |
| C3 | N5 | C11 | H11 | 180.0° | 180.0° |
| C3 | N5 | C11 | C26 | 30.6° | 20.7° |
| C3 | N5 | C11 | C13 | 147.6° | 159.2° |
| O15 | C3 | N5 | C11 | 1.5° | 5.3° |
| O15 | C3 | N5 | H11 | 178.6° | 174.7° |
| C4 | N8 | C19 | H12 | 180.0° | 180.0° |
| N8 | C4 | C18 | C20 | 177.8° | 180.0° |
| C4 | N8 | C19 | C24 | 168.3° | 174.6° |
| C4 | N8 | C19 | C25 | 8.8° | 5.1° |
| N8 | C4 | C18 | H17 | 2.2° | 0.0° |
| C4 | C18 | C20 | C6 | 0.9° | 0.0° |
| C18 | C4 | N8 | C19 | 12.4° | 99.6° |
| C4 | C18 | C20 | H17 | 180.0° | 180.0° |
| C4 | C18 | C20 | H4 | 179.1° | 180.0° |
| C18 | C4 | N8 | H12 | 167.6° | 80.4° |
| N5 | C11 | C26 | C13 | 178.1° | 179.9° |
| N5 | C11 | C13 | C27 | 178.1° | 180.0° |
| N5 | C11 | C13 | C14 | 1.3° | 0.2° |
| N5 | C11 | C26 | C29 | 178.4° | 179.5° |
| N5 | C11 | C26 | H7 | 1.7° | 0.2° |
| C20 | C6 | C7 | C9 | 144.4° | 85.0° |
| C20 | C6 | C7 | C10 | 147.7° | 16.4° |
| C6 | C20 | C18 | H4 | 180.0° | 180.0° |
| C20 | C6 | C7 | H1 | 5.5° | 129.3° |
| C6 | C20 | C18 | H17 | 179.1° | 180.0° |
| C6 | C7 | C9 | C10 | 114.3° | 107.5° |
| C6 | C7 | C9 | H1 | 139.0° | 145.0° |
| C6 | C7 | C10 | H1 | 153.3° | 145.1° |
| C7 | C6 | C20 | C18 | 179.7° | 180.0° |
| C6 | C7 | C10 | H2 | 10.0° | 0.0° |
| C6 | C7 | C10 | H3 | 151.7° | 145.0° |
| C7 | C6 | C20 | H4 | 0.3° | 0.1° |
| C6 | C7 | C9 | H13 | 136.1° | 145.0° |
| C6 | C7 | C9 | H14 | 4.7° | 0.0° |
| C9 | C7 | C10 | H1 | 107.6° | 107.5° |
| C7 | C9 | C10 | H13 | 109.6° | 107.5° |
| C7 | C9 | C10 | H14 | 109.6° | 107.5° |
| C9 | C7 | C10 | H2 | 109.1° | 107.5° |
| C9 | C7 | C10 | H3 | 109.1° | 107.5° |
| C7 | C9 | H13 | H14 | 144.5° | 145.7° |
| C7 | C10 | H2 | H3 | 145.4° | 145.6° |
| N8 | C19 | C25 | N16 | 175.3° | 180.0° |
| N8 | C19 | C24 | N17 | 177.4° | 180.0° |
| N8 | C19 | C24 | C25 | 177.1° | 179.8° |
| N8 | C19 | C24 | H6 | 2.6° | 0.1° |
| N8 | C19 | C25 | H19 | 4.7° | 0.0° |
| C9 | C10 | H2 | H3 | 145.4° | 145.7° |
| C10 | C9 | H13 | H14 | 144.5° | 145.7° |
| C26 | C11 | C13 | C27 | 0.2° | 0.0° |
| C26 | C11 | C13 | C14 | 179.6° | 179.7° |
| C11 | C26 | C29 | H7 | 180.0° | 179.3° |
| C11 | C26 | C29 | C30 | 0.3° | 0.8° |
| C26 | C11 | N5 | H11 | 149.4° | 159.3° |
| C11 | C26 | C29 | H21 | 179.7° | 179.2° |
| C11 | C13 | C14 | C12 | 78.0° | 84.8° |
| C11 | C13 | C27 | C14 | 179.3° | 179.8° |
| C13 | C11 | C26 | C29 | 0.2° | 0.5° |
| C11 | C13 | C27 | C30 | 0.5° | 0.2° |
| C13 | C11 | C26 | H7 | 179.8° | 179.8° |
| C13 | C11 | N5 | H11 | 32.3° | 20.7° |
| C11 | C13 | C14 | H15 | 160.5° | 155.3° |
| C11 | C13 | C14 | H16 | 43.5° | 35.2° |
| C11 | C13 | C27 | H20 | 179.4° | 179.7° |
| C14 | C12 | N23 | O21 | 177.8° | 179.9° |
| C12 | C14 | C13 | C27 | 102.6° | 95.0° |
| C12 | C14 | C13 | H15 | 121.5° | 119.9° |
| C12 | C14 | C13 | H16 | 121.5° | 120.0° |
| C14 | C12 | N23 | C28 | 179.1° | 180.0° |
| C12 | C14 | H15 | H16 | 115.2° | 120.0° |
| C14 | C12 | N23 | H18 | 0.9° | 0.1° |
| N23 | C12 | C14 | C13 | 115.4° | 180.0° |
| C12 | N23 | C28 | H18 | 180.0° | 180.0° |
| C12 | N23 | C28 | H8 | 180.0° | 179.9° |
| C12 | N23 | C28 | H9 | 60.0° | 60.0° |
| C12 | N23 | C28 | H10 | 60.0° | 60.0° |
| N23 | C12 | C14 | H15 | 6.1° | 60.1° |
| N23 | C12 | C14 | H16 | 123.1° | 60.0° |
| O21 | C12 | C14 | C13 | 67.0° | 0.1° |
| O21 | C12 | N23 | C28 | 1.3° | 0.0° |
| O21 | C12 | C14 | H15 | 171.6° | 120.0° |
| O21 | C12 | C14 | H16 | 54.5° | 120.0° |
| O21 | C12 | N23 | H18 | 178.7° | 180.0° |
| C13 | C27 | C30 | H20 | 180.0° | 179.9° |
| C13 | C27 | C30 | C29 | 0.5° | 0.1° |
| C27 | C13 | C14 | H15 | 18.8° | 24.9° |
| C27 | C13 | C14 | H16 | 135.9° | 145.0° |
| C13 | C27 | C30 | H22 | 179.6° | 180.0° |
| C14 | C13 | C27 | C30 | 179.9° | 180.0° |
| C13 | C14 | H15 | H16 | 115.2° | 120.0° |
| C14 | C13 | C27 | H20 | 0.1° | 0.0° |
| N16 | C22 | N17 | C24 | 0.5° | 0.3° |
| N16 | C22 | N17 | H5 | 180.0° | 179.7° |
| C22 | N16 | C25 | C19 | 2.9° | 0.0° |
| C22 | N16 | C25 | H19 | 177.1° | 180.0° |
| C25 | N16 | C22 | N17 | 1.8° | 0.3° |
| N16 | C25 | C19 | C24 | 1.8° | 0.3° |
| N16 | C25 | C19 | H19 | 180.0° | 179.9° |
| C25 | N16 | C22 | H5 | 178.2° | 180.0° |
| N17 | C24 | C19 | H6 | 180.0° | 179.9° |
| N17 | C24 | C19 | C25 | 0.3° | 0.2° |
| C24 | N17 | C22 | H5 | 179.5° | 180.0° |
| C22 | N17 | C24 | C19 | 1.4° | 0.1° |
| C22 | N17 | C24 | H6 | 178.6° | 180.0° |
| C24 | C19 | N8 | H12 | 11.7° | 5.4° |
| C24 | C19 | C25 | H19 | 178.1° | 179.8° |
| C25 | C19 | C24 | H6 | 179.7° | 179.7° |
| C25 | C19 | N8 | H12 | 171.2° | 174.8° |
| N23 | C28 | H8 | H9 | 120.0° | 120.1° |
| N23 | C28 | H8 | H10 | 120.0° | 120.0° |
| N23 | C28 | H9 | H10 | 120.0° | 120.0° |
| C26 | C29 | C30 | C27 | 0.0° | 0.6° |
| C26 | C29 | C30 | H21 | 180.0° | 180.0° |
| C26 | C29 | C30 | H22 | 180.0° | 179.5° |
| C27 | C30 | C29 | H22 | 180.0° | 180.0° |
| C27 | C30 | C29 | H21 | 180.0° | 179.4° |
| C30 | C29 | C26 | H7 | 179.7° | 179.9° |
| C29 | C30 | C27 | H20 | 179.5° | 180.0° |
| H1 | C7 | C10 | H2 | 143.3° | 145.0° |
| H1 | C7 | C10 | H3 | 1.6° | 0.1° |
| H1 | C7 | C9 | H13 | 2.8° | 0.0° |
| H1 | C7 | C9 | H14 | 143.6° | 145.0° |
| H2 | C10 | C9 | H13 | 141.3° | 145.0° |
| H2 | C10 | C9 | H14 | 0.5° | 0.0° |
| H3 | C10 | C9 | H13 | 0.5° | 0.0° |
| H3 | C10 | C9 | H14 | 141.3° | 145.1° |
| H4 | C20 | C18 | H17 | 0.9° | 0.0° |
| H7 | C26 | C29 | H21 | 0.3° | 0.1° |
| H8 | C28 | H9 | H10 | 120.0° | 120.0° |
| H8 | C28 | N23 | H18 | 0.0° | 0.0° |
| H9 | C28 | N23 | H18 | 120.0° | 120.0° |
| H10 | C28 | N23 | H18 | 120.0° | 120.0° |
| H20 | C27 | C30 | H22 | 0.5° | 0.0° |
| H21 | C29 | C30 | H22 | 0.0° | 0.5° |
