KID
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.41Å | 1.39Å | Aromatic |
| C20 | N6 | sing | 1.35Å | 1.34Å | Aromatic |
| C18 | C21 | sing | 1.48Å | 1.49Å | |
| C18 | C5 | doub | 1.39Å | 1.48Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| N6 | N1 | sing | 1.40Å | 1.40Å | |
| N6 | C5 | sing | 1.38Å | 1.32Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C21 | C26 | sing | 1.40Å | 1.48Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C2 | doub | 1.30Å | 1.36Å | |
| C5 | C4 | sing | 1.42Å | 1.48Å | |
| C14 | N9 | sing | 1.47Å | 1.44Å | |
| C26 | CL7 | sing | 1.74Å | 1.79Å | |
| C26 | C25 | doub | 1.38Å | 1.48Å | Aromatic |
| C15 | C12 | sing | 1.53Å | 1.52Å | |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | CL8 | sing | 1.74Å | 1.79Å | |
| C2 | N9 | sing | 1.38Å | 1.41Å | |
| C2 | N3 | sing | 1.38Å | 1.42Å | |
| C12 | C16 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C4 | N3 | sing | 1.35Å | 1.41Å | |
| C4 | O7 | doub | 1.22Å | 1.25Å | |
| N9 | C10 | sing | 1.47Å | 1.45Å | |
| C16 | N17 | sing | 1.47Å | 1.47Å | |
| N3 | C8 | sing | 1.46Å | 1.46Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| N17 | H22 | sing | 1.01Å | 1.00Å | |
| N17 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 107.8° | 107.8° |
| C19 | C20 | N6 | 108.9° | 109.5° |
| C20 | C19 | H14 | 126.1° | 126.1° |
| C19 | C20 | H15 | 125.5° | 125.3° |
| C19 | C18 | C21 | 128.5° | 126.8° |
| C19 | C18 | C5 | 105.5° | 106.4° |
| C18 | C19 | H14 | 126.1° | 126.1° |
| C20 | N6 | N1 | 125.8° | 132.3° |
| C20 | N6 | C5 | 111.7° | 108.8° |
| N6 | C20 | H15 | 125.5° | 125.3° |
| C21 | C18 | C5 | 126.0° | 126.8° |
| C18 | C21 | C22 | 122.4° | 120.2° |
| C18 | C21 | C26 | 118.5° | 120.1° |
| C18 | C5 | N6 | 106.2° | 107.6° |
| C18 | C5 | C4 | 134.9° | 133.2° |
| C21 | C22 | C23 | 120.4° | 119.9° |
| C22 | C21 | C26 | 119.1° | 119.8° |
| C21 | C22 | H16 | 119.8° | 120.0° |
| C22 | C23 | C24 | 122.6° | 120.2° |
| C23 | C22 | H16 | 119.8° | 120.1° |
| C22 | C23 | H17 | 118.7° | 119.9° |
| N1 | N6 | C5 | 122.5° | 119.0° |
| N6 | N1 | C2 | 120.9° | 120.7° |
| N6 | C5 | C4 | 118.9° | 119.2° |
| C14 | C13 | C12 | 114.5° | 109.3° |
| C13 | C14 | N9 | 100.5° | 108.8° |
| C14 | C13 | H5 | 108.2° | 109.5° |
| C14 | C13 | H6 | 108.2° | 109.5° |
| C13 | C14 | H7 | 111.7° | 109.6° |
| C13 | C14 | H8 | 111.7° | 109.6° |
| C13 | C12 | C15 | 108.3° | 109.4° |
| C13 | C12 | C16 | 109.8° | 109.5° |
| C13 | C12 | C11 | 114.5° | 109.5° |
| C12 | C13 | H5 | 108.2° | 109.5° |
| C12 | C13 | H6 | 108.2° | 109.4° |
| C21 | C26 | CL7 | 120.2° | 120.1° |
| C21 | C26 | C25 | 118.4° | 119.8° |
| C23 | C24 | C25 | 120.8° | 120.3° |
| C24 | C23 | H17 | 118.7° | 119.9° |
| C23 | C24 | H18 | 119.6° | 119.9° |
| N1 | C2 | N9 | 116.6° | 119.1° |
| N1 | C2 | N3 | 120.2° | 121.7° |
| C5 | C4 | N3 | 118.1° | 119.0° |
| C5 | C4 | O7 | 120.9° | 120.5° |
| C14 | N9 | C2 | 121.9° | 120.6° |
| C14 | N9 | C10 | 116.3° | 118.6° |
| N9 | C14 | H7 | 111.7° | 109.6° |
| N9 | C14 | H8 | 111.7° | 109.5° |
| CL7 | C26 | C25 | 121.4° | 120.1° |
| C26 | C25 | C24 | 118.7° | 120.1° |
| C26 | C25 | CL8 | 120.3° | 119.9° |
| C15 | C12 | C16 | 108.1° | 109.5° |
| C15 | C12 | C11 | 107.2° | 109.4° |
| C12 | C15 | H9 | 109.5° | 109.5° |
| C12 | C15 | H10 | 109.5° | 109.5° |
| C12 | C15 | H11 | 109.5° | 109.5° |
| C24 | C25 | CL8 | 121.0° | 120.0° |
| C25 | C24 | H18 | 119.6° | 119.8° |
| N9 | C2 | N3 | 123.2° | 119.1° |
| C2 | N9 | C10 | 121.5° | 120.8° |
| C2 | N3 | C4 | 119.4° | 120.5° |
| C2 | N3 | C8 | 122.6° | 119.7° |
| C16 | C12 | C11 | 108.7° | 109.5° |
| C12 | C16 | N17 | 108.9° | 109.5° |
| C12 | C16 | H12 | 109.6° | 109.5° |
| C12 | C16 | H13 | 109.6° | 109.5° |
| C12 | C11 | C10 | 111.8° | 109.3° |
| C12 | C11 | H3 | 108.9° | 109.5° |
| C12 | C11 | H4 | 108.9° | 109.6° |
| N3 | C4 | O7 | 121.0° | 120.5° |
| C4 | N3 | C8 | 118.0° | 119.8° |
| N9 | C10 | C11 | 99.9° | 108.9° |
| N9 | C10 | H1 | 111.8° | 109.6° |
| N9 | C10 | H2 | 111.8° | 109.6° |
| N17 | C16 | H12 | 109.6° | 109.5° |
| N17 | C16 | H13 | 109.6° | 109.5° |
| C16 | N17 | H22 | 109.5° | 111.0° |
| C16 | N17 | H23 | 109.5° | 111.0° |
| N3 | C8 | H19 | 109.5° | 109.5° |
| N3 | C8 | H20 | 109.5° | 109.5° |
| N3 | C8 | H21 | 109.5° | 109.5° |
| C11 | C10 | H1 | 111.8° | 109.6° |
| C11 | C10 | H2 | 111.8° | 109.6° |
| C10 | C11 | H3 | 108.9° | 109.5° |
| C10 | C11 | H4 | 108.9° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.6° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.7° |
| H9 | C15 | H10 | 109.4° | 109.5° |
| H9 | C15 | H11 | 109.5° | 109.4° |
| H10 | C15 | H11 | 109.5° | 109.4° |
| H12 | C16 | H13 | 109.5° | 109.4° |
| H19 | C8 | H20 | 109.4° | 109.4° |
| H19 | C8 | H21 | 109.4° | 109.4° |
| H20 | C8 | H21 | 109.5° | 109.5° |
| H22 | N17 | H23 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H14 | 180.0° | 180.0° |
| C19 | C20 | N6 | H15 | 180.0° | 180.0° |
| C20 | C19 | C18 | C21 | 178.9° | 180.0° |
| C20 | C19 | C18 | C5 | 0.9° | 0.3° |
| C19 | C20 | N6 | N1 | 179.9° | 180.0° |
| C19 | C20 | N6 | C5 | 0.3° | 0.3° |
| C18 | C19 | C20 | N6 | 0.7° | 0.0° |
| C19 | C18 | C21 | C5 | 177.7° | 179.7° |
| C19 | C18 | C21 | C22 | 120.9° | 65.0° |
| C19 | C18 | C5 | N6 | 0.7° | 0.4° |
| C19 | C18 | C21 | C26 | 60.7° | 115.3° |
| C19 | C18 | C5 | C4 | 179.8° | 179.7° |
| C18 | C19 | C20 | H15 | 179.3° | 180.0° |
| C20 | N6 | C5 | C18 | 0.3° | 0.5° |
| C20 | N6 | N1 | C5 | 179.8° | 179.7° |
| C20 | N6 | N1 | C2 | 179.7° | 180.0° |
| C20 | N6 | C5 | C4 | 179.9° | 179.7° |
| N6 | C20 | C19 | H14 | 179.2° | 180.0° |
| C18 | C21 | C22 | C26 | 178.5° | 179.7° |
| C18 | C21 | C22 | C23 | 179.2° | 180.0° |
| C21 | C18 | C5 | N6 | 178.9° | 179.8° |
| C21 | C18 | C5 | C4 | 1.7° | 0.0° |
| C18 | C21 | C26 | CL7 | 1.2° | 0.0° |
| C18 | C21 | C26 | C25 | 179.3° | 179.8° |
| C21 | C18 | C19 | H14 | 1.0° | 0.0° |
| C18 | C21 | C22 | H16 | 0.8° | 0.1° |
| C5 | C18 | C21 | C22 | 61.4° | 114.7° |
| C18 | C5 | N6 | N1 | 179.5° | 179.8° |
| C18 | C5 | N6 | C4 | 179.6° | 179.8° |
| C5 | C18 | C21 | C26 | 117.0° | 65.0° |
| C18 | C5 | C4 | N3 | 179.4° | 180.0° |
| C18 | C5 | C4 | O7 | 0.6° | 0.0° |
| C5 | C18 | C19 | H14 | 179.1° | 179.7° |
| C21 | C22 | C23 | H16 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.3° | 0.1° |
| C22 | C21 | C26 | CL7 | 179.7° | 179.7° |
| C22 | C21 | C26 | C25 | 0.7° | 0.5° |
| C21 | C22 | C23 | H17 | 179.6° | 180.0° |
| C23 | C22 | C21 | C26 | 0.7° | 0.3° |
| C22 | C23 | C24 | H17 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.1° |
| C22 | C23 | C24 | H18 | 180.0° | 180.0° |
| N1 | N6 | C5 | C4 | 0.0° | 0.0° |
| N6 | N1 | C2 | N9 | 179.4° | 179.7° |
| N6 | N1 | C2 | N3 | 0.3° | 1.0° |
| N1 | N6 | C20 | H15 | 0.1° | 0.0° |
| C5 | N6 | N1 | C2 | 0.1° | 0.3° |
| N6 | C5 | C4 | N3 | 0.0° | 0.2° |
| N6 | C5 | C4 | O7 | 180.0° | 179.8° |
| C5 | N6 | C20 | H15 | 179.8° | 179.7° |
| C14 | C13 | C12 | H5 | 120.7° | 120.0° |
| C14 | C13 | C12 | H6 | 120.7° | 119.9° |
| C13 | C14 | N9 | H7 | 118.5° | 119.8° |
| C13 | C14 | N9 | H8 | 118.5° | 119.8° |
| C14 | C13 | C12 | C15 | 159.6° | 58.6° |
| C13 | C14 | N9 | C2 | 98.6° | 126.4° |
| C14 | C13 | C12 | C16 | 82.6° | 178.6° |
| C14 | C13 | C12 | C11 | 40.0° | 61.4° |
| C13 | C14 | N9 | C10 | 75.0° | 53.5° |
| C14 | C13 | H5 | H6 | 117.7° | 120.1° |
| C13 | C14 | H7 | H8 | 124.2° | 120.4° |
| C12 | C13 | C14 | N9 | 48.4° | 54.7° |
| C13 | C12 | C15 | C16 | 118.9° | 120.0° |
| C13 | C12 | C15 | C11 | 124.1° | 120.0° |
| C13 | C12 | C16 | C11 | 126.0° | 120.1° |
| C13 | C12 | C16 | N17 | 168.5° | 59.9° |
| C13 | C12 | C11 | C10 | 43.7° | 61.3° |
| C13 | C12 | C11 | H3 | 76.6° | 58.6° |
| C13 | C12 | C11 | H4 | 164.1° | 178.7° |
| C12 | C13 | H5 | H6 | 117.7° | 120.0° |
| C12 | C13 | C14 | H7 | 70.1° | 174.5° |
| C12 | C13 | C14 | H8 | 167.0° | 65.1° |
| C13 | C12 | C15 | H9 | 180.0° | 180.0° |
| C13 | C12 | C15 | H10 | 60.0° | 60.0° |
| C13 | C12 | C15 | H11 | 60.0° | 60.0° |
| C13 | C12 | C16 | H12 | 48.6° | 60.1° |
| C13 | C12 | C16 | H13 | 71.6° | 180.0° |
| C21 | C26 | CL7 | C25 | 179.6° | 179.8° |
| C21 | C26 | C25 | C24 | 0.4° | 0.5° |
| C21 | C26 | C25 | CL8 | 179.6° | 179.7° |
| C26 | C21 | C22 | H16 | 179.3° | 179.8° |
| C23 | C24 | C25 | C26 | 0.0° | 0.3° |
| C23 | C24 | C25 | H18 | 180.0° | 179.9° |
| C23 | C24 | C25 | CL8 | 180.0° | 179.9° |
| C24 | C23 | C22 | H16 | 179.6° | 180.0° |
| N1 | C2 | N9 | C14 | 65.3° | 39.1° |
| N1 | C2 | N9 | N3 | 179.0° | 178.8° |
| N1 | C2 | N3 | C4 | 0.3° | 1.3° |
| N1 | C2 | N9 | C10 | 108.0° | 140.8° |
| N1 | C2 | N3 | C8 | 180.0° | 180.0° |
| C5 | C4 | N3 | C2 | 0.2° | 0.9° |
| C5 | C4 | N3 | O7 | 180.0° | 179.9° |
| C5 | C4 | N3 | C8 | 179.8° | 179.6° |
| C14 | N9 | C2 | C10 | 173.3° | 179.9° |
| C14 | N9 | C2 | N3 | 115.7° | 139.7° |
| C14 | N9 | C10 | C11 | 79.9° | 53.5° |
| C14 | N9 | C10 | H1 | 38.5° | 66.3° |
| C14 | N9 | C10 | H2 | 161.7° | 173.4° |
| N9 | C14 | C13 | H5 | 72.3° | 65.4° |
| N9 | C14 | C13 | H6 | 169.2° | 174.5° |
| N9 | C14 | H7 | H8 | 124.2° | 120.3° |
| CL7 | C26 | C25 | C24 | 180.0° | 179.7° |
| CL7 | C26 | C25 | CL8 | 0.0° | 0.1° |
| C26 | C25 | C24 | CL8 | 180.0° | 179.8° |
| C26 | C25 | C24 | H18 | 180.0° | 179.8° |
| C15 | C12 | C16 | C11 | 116.0° | 120.0° |
| C15 | C12 | C16 | N17 | 50.5° | 60.0° |
| C15 | C12 | C11 | C10 | 163.9° | 58.6° |
| C15 | C12 | C11 | H3 | 43.6° | 178.6° |
| C15 | C12 | C11 | H4 | 75.7° | 61.4° |
| C15 | C12 | C13 | H5 | 38.9° | 178.6° |
| C15 | C12 | C13 | H6 | 79.7° | 61.3° |
| C12 | C15 | H9 | H10 | 120.0° | 120.0° |
| C12 | C15 | H9 | H11 | 120.0° | 120.0° |
| C12 | C15 | H10 | H11 | 120.0° | 120.0° |
| C15 | C12 | C16 | H12 | 69.4° | 179.9° |
| C15 | C12 | C16 | H13 | 170.4° | 60.0° |
| C25 | C24 | C23 | H17 | 180.0° | 180.0° |
| CL8 | C25 | C24 | H18 | 0.0° | 0.0° |
| N9 | C2 | N3 | C4 | 179.3° | 180.0° |
| N9 | C2 | N3 | C8 | 1.0° | 1.2° |
| C2 | N9 | C10 | C11 | 93.8° | 126.4° |
| C2 | N9 | C10 | H1 | 147.8° | 113.7° |
| C2 | N9 | C10 | H2 | 24.7° | 6.5° |
| C2 | N9 | C14 | H7 | 142.9° | 6.6° |
| C2 | N9 | C14 | H8 | 19.9° | 113.8° |
| C2 | N3 | C4 | C8 | 179.7° | 178.8° |
| C2 | N3 | C4 | O7 | 179.8° | 179.2° |
| N3 | C2 | N9 | C10 | 71.0° | 40.4° |
| C2 | N3 | C8 | H19 | 180.0° | 86.5° |
| C2 | N3 | C8 | H20 | 60.0° | 153.5° |
| C2 | N3 | C8 | H21 | 60.0° | 33.4° |
| C12 | C16 | N17 | H12 | 119.9° | 120.0° |
| C12 | C16 | N17 | H13 | 119.9° | 120.0° |
| C16 | C12 | C11 | C10 | 79.5° | 178.6° |
| C16 | C12 | C11 | H3 | 160.2° | 61.5° |
| C16 | C12 | C11 | H4 | 40.9° | 58.6° |
| C16 | C12 | C13 | H5 | 156.7° | 61.4° |
| C16 | C12 | C13 | H6 | 38.2° | 58.7° |
| C16 | C12 | C15 | H9 | 61.1° | 60.0° |
| C16 | C12 | C15 | H10 | 178.9° | 180.0° |
| C16 | C12 | C15 | H11 | 58.9° | 60.0° |
| C12 | C16 | H12 | H13 | 120.2° | 120.0° |
| C12 | C16 | N17 | H22 | 180.0° | 56.0° |
| C12 | C16 | N17 | H23 | 60.0° | 180.0° |
| C12 | C11 | C10 | N9 | 56.0° | 54.7° |
| C11 | C12 | C16 | N17 | 65.5° | 180.0° |
| C12 | C11 | C10 | H3 | 120.3° | 119.9° |
| C12 | C11 | C10 | H4 | 120.3° | 120.0° |
| C12 | C11 | C10 | H1 | 62.4° | 65.1° |
| C12 | C11 | C10 | H2 | 174.4° | 174.5° |
| C12 | C11 | H3 | H4 | 119.0° | 120.1° |
| C11 | C12 | C13 | H5 | 80.7° | 58.6° |
| C11 | C12 | C13 | H6 | 160.8° | 178.7° |
| C11 | C12 | C15 | H9 | 55.9° | 60.0° |
| C11 | C12 | C15 | H10 | 64.1° | 60.0° |
| C11 | C12 | C15 | H11 | 175.9° | 180.0° |
| C11 | C12 | C16 | H12 | 174.6° | 60.0° |
| C11 | C12 | C16 | H13 | 54.4° | 60.0° |
| C4 | N3 | C8 | H19 | 0.3° | 92.3° |
| C4 | N3 | C8 | H20 | 120.3° | 27.7° |
| C4 | N3 | C8 | H21 | 119.6° | 147.8° |
| O7 | C4 | N3 | C8 | 0.2° | 0.4° |
| N9 | C10 | C11 | H1 | 118.4° | 119.8° |
| N9 | C10 | C11 | H2 | 118.4° | 119.9° |
| N9 | C10 | H1 | H2 | 124.5° | 120.3° |
| N9 | C10 | C11 | H3 | 64.4° | 65.3° |
| N9 | C10 | C11 | H4 | 176.3° | 174.7° |
| C10 | N9 | C14 | H7 | 43.5° | 173.3° |
| C10 | N9 | C14 | H8 | 166.5° | 66.2° |
| N17 | C16 | H12 | H13 | 120.2° | 120.0° |
| C16 | N17 | H22 | H23 | 120.0° | 124.0° |
| N3 | C8 | H19 | H20 | 120.0° | 120.0° |
| N3 | C8 | H19 | H21 | 120.0° | 120.0° |
| N3 | C8 | H20 | H21 | 120.0° | 120.1° |
| C11 | C10 | H1 | H2 | 124.5° | 120.3° |
| C10 | C11 | H3 | H4 | 118.9° | 120.0° |
| H1 | C10 | C11 | H3 | 177.2° | 174.9° |
| H1 | C10 | C11 | H4 | 57.9° | 54.9° |
| H2 | C10 | C11 | H3 | 54.0° | 54.6° |
| H2 | C10 | C11 | H4 | 65.3° | 65.4° |
| H5 | C13 | C14 | H7 | 169.2° | 54.4° |
| H5 | C13 | C14 | H8 | 46.2° | 174.9° |
| H6 | C13 | C14 | H7 | 50.7° | 65.7° |
| H6 | C13 | C14 | H8 | 72.3° | 54.8° |
| H9 | C15 | H10 | H11 | 120.0° | 119.9° |
| H12 | C16 | N17 | H22 | 60.1° | 64.0° |
| H12 | C16 | N17 | H23 | 179.9° | 60.0° |
| H13 | C16 | N17 | H22 | 60.1° | 176.0° |
| H13 | C16 | N17 | H23 | 59.9° | 60.0° |
| H14 | C19 | C20 | H15 | 0.8° | 0.0° |
| H16 | C22 | C23 | H17 | 0.4° | 0.1° |
| H17 | C23 | C24 | H18 | 0.0° | 0.1° |
| H19 | C8 | H20 | H21 | 119.9° | 119.9° |
