K4T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C5 | doub | 1.22Å | 1.22Å | |
| C13 | N2 | sing | 1.47Å | 1.47Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | N7 | sing | 1.47Å | 1.47Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C5 | N7 | sing | 1.35Å | 1.35Å | |
| C5 | C1 | sing | 1.47Å | 1.47Å | |
| N2 | C1 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | N4 | sing | 1.28Å | 1.28Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C6 | doub | 1.32Å | 1.32Å | Aromatic |
| C3 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C12 | sing | 1.48Å | 1.49Å | |
| C12 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| N7 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C5 | N7 | 119.8° | 120.0° |
| O11 | C5 | C1 | 120.7° | 120.0° |
| C13 | N2 | C1 | 126.0° | 125.1° |
| C13 | N2 | N4 | 124.4° | 125.1° |
| N2 | C13 | H4 | 109.5° | 109.5° |
| N2 | C13 | H5 | 109.5° | 109.4° |
| N2 | C13 | H6 | 109.4° | 109.4° |
| C8 | C9 | C10 | 59.9° | 60.0° |
| C9 | C8 | N7 | 117.2° | 117.5° |
| C9 | C8 | C10 | 60.1° | 60.0° |
| C9 | C8 | H1 | 116.0° | 117.5° |
| C8 | C9 | H11 | 120.0° | 117.5° |
| C8 | C9 | H12 | 120.0° | 117.5° |
| C9 | C10 | C8 | 60.0° | 60.0° |
| C9 | C10 | H2 | 120.0° | 117.5° |
| C9 | C10 | H3 | 120.0° | 117.5° |
| C10 | C9 | H11 | 120.0° | 117.5° |
| C10 | C9 | H12 | 120.0° | 117.5° |
| N7 | C8 | C10 | 117.8° | 117.5° |
| C8 | N7 | C5 | 120.3° | 120.0° |
| N7 | C8 | H1 | 117.3° | 115.5° |
| C8 | N7 | H10 | 119.9° | 120.0° |
| C10 | C8 | H1 | 116.1° | 117.5° |
| C8 | C10 | H2 | 120.0° | 117.5° |
| C8 | C10 | H3 | 120.0° | 117.5° |
| N7 | C5 | C1 | 119.5° | 120.0° |
| C5 | N7 | H10 | 119.8° | 120.0° |
| C5 | C1 | N2 | 127.4° | 126.8° |
| C5 | C1 | C3 | 126.4° | 126.7° |
| C1 | N2 | N4 | 109.6° | 109.9° |
| N2 | C1 | C3 | 106.2° | 106.5° |
| N2 | N4 | C6 | 111.4° | 110.8° |
| C1 | C3 | C6 | 105.6° | 105.3° |
| C1 | C3 | H9 | 127.2° | 127.3° |
| N4 | C6 | C3 | 107.2° | 107.6° |
| N4 | C6 | C12 | 126.0° | 126.2° |
| C3 | C6 | C12 | 126.9° | 126.2° |
| C6 | C3 | H9 | 127.2° | 127.4° |
| C6 | C12 | C14 | 120.2° | 120.1° |
| C6 | C12 | C15 | 120.5° | 120.1° |
| C14 | C12 | C15 | 119.3° | 119.7° |
| C12 | C14 | C16 | 120.0° | 119.9° |
| C12 | C14 | H13 | 120.0° | 120.0° |
| C12 | C15 | C17 | 120.2° | 119.9° |
| C12 | C15 | H7 | 120.0° | 120.0° |
| C14 | C16 | C18 | 120.2° | 120.1° |
| C16 | C14 | H13 | 120.0° | 120.0° |
| C14 | C16 | H14 | 119.9° | 120.0° |
| C15 | C17 | C18 | 120.1° | 120.1° |
| C17 | C15 | H7 | 119.9° | 120.0° |
| C15 | C17 | H8 | 119.9° | 120.0° |
| C16 | C18 | C17 | 120.1° | 120.2° |
| C18 | C16 | H14 | 119.9° | 119.9° |
| C16 | C18 | H15 | 120.0° | 119.9° |
| C18 | C17 | H8 | 119.9° | 119.9° |
| C17 | C18 | H15 | 119.9° | 119.9° |
| H2 | C10 | H3 | 109.5° | 115.6° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H4 | C13 | H6 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C5 | N7 | C8 | 0.4° | 4.8° |
| O11 | C5 | N7 | C1 | 179.5° | 179.7° |
| O11 | C5 | C1 | N2 | 28.2° | 1.9° |
| O11 | C5 | C1 | C3 | 152.7° | 178.3° |
| O11 | C5 | N7 | H10 | 179.6° | 175.1° |
| C13 | N2 | C1 | C5 | 0.2° | 0.1° |
| C13 | N2 | C1 | N4 | 179.9° | 179.9° |
| C13 | N2 | C1 | C3 | 179.4° | 179.9° |
| C13 | N2 | N4 | C6 | 179.9° | 180.0° |
| N2 | C13 | H4 | H5 | 120.0° | 120.0° |
| N2 | C13 | H4 | H6 | 120.0° | 120.0° |
| N2 | C13 | H5 | H6 | 120.0° | 119.9° |
| C8 | C9 | C10 | H11 | 109.4° | 107.5° |
| C8 | C9 | C10 | H12 | 109.4° | 107.5° |
| C9 | C8 | N7 | C10 | 68.8° | 68.6° |
| C9 | C8 | N7 | H1 | 145.1° | 145.7° |
| C9 | C8 | C10 | H1 | 106.4° | 107.5° |
| C9 | C8 | N7 | C5 | 104.7° | 136.4° |
| C8 | C9 | C10 | H2 | 109.5° | 107.5° |
| C8 | C9 | C10 | H3 | 109.5° | 107.5° |
| C9 | C8 | N7 | H10 | 75.3° | 43.6° |
| C8 | C9 | H11 | H12 | 144.8° | 145.7° |
| C9 | C10 | H2 | H3 | 144.7° | 145.7° |
| C10 | C9 | H11 | H12 | 144.8° | 145.7° |
| N7 | C8 | C10 | H1 | 146.6° | 145.0° |
| C8 | N7 | C5 | H10 | 180.0° | 180.0° |
| C8 | N7 | C5 | C1 | 179.8° | 174.9° |
| N7 | C8 | C10 | H2 | 143.5° | 0.0° |
| N7 | C8 | C10 | H3 | 2.4° | 145.0° |
| N7 | C8 | C9 | H11 | 142.5° | 145.0° |
| N7 | C8 | C9 | H12 | 1.4° | 0.0° |
| C10 | C8 | N7 | C5 | 173.5° | 155.0° |
| C8 | C10 | H2 | H3 | 144.7° | 145.7° |
| C10 | C8 | N7 | H10 | 6.5° | 25.0° |
| N7 | C5 | C1 | N2 | 151.3° | 177.8° |
| N7 | C5 | C1 | C3 | 27.8° | 2.0° |
| C5 | N7 | C8 | H1 | 40.3° | 9.3° |
| C5 | C1 | N2 | C3 | 179.2° | 179.8° |
| C5 | C1 | N2 | N4 | 179.9° | 179.8° |
| C5 | C1 | C3 | C6 | 179.9° | 180.0° |
| C5 | C1 | C3 | H9 | 0.1° | 0.1° |
| C1 | C5 | N7 | H10 | 0.2° | 5.1° |
| C1 | N2 | N4 | C6 | 0.1° | 0.1° |
| N2 | C1 | C3 | C6 | 0.9° | 0.2° |
| C1 | N2 | C13 | H4 | 179.9° | 85.3° |
| C1 | N2 | C13 | H5 | 59.9° | 154.7° |
| C1 | N2 | C13 | H6 | 60.1° | 34.7° |
| N2 | C1 | C3 | H9 | 179.1° | 179.9° |
| N4 | N2 | C1 | C3 | 0.7° | 0.0° |
| N2 | N4 | C6 | C3 | 0.4° | 0.2° |
| N2 | N4 | C6 | C12 | 178.8° | 180.0° |
| N4 | N2 | C13 | H4 | 0.0° | 94.6° |
| N4 | N2 | C13 | H5 | 120.0° | 25.4° |
| N4 | N2 | C13 | H6 | 120.0° | 145.4° |
| C1 | C3 | C6 | N4 | 0.8° | 0.2° |
| C1 | C3 | C6 | H9 | 180.0° | 179.9° |
| C1 | C3 | C6 | C12 | 179.2° | 180.0° |
| N4 | C6 | C3 | C12 | 178.4° | 179.7° |
| N4 | C6 | C12 | C14 | 7.7° | 0.3° |
| N4 | C6 | C12 | C15 | 171.1° | 179.7° |
| N4 | C6 | C3 | H9 | 179.2° | 179.8° |
| C3 | C6 | C12 | C14 | 174.2° | 180.0° |
| C3 | C6 | C12 | C15 | 7.0° | 0.0° |
| C6 | C12 | C14 | C15 | 178.8° | 180.0° |
| C6 | C12 | C14 | C16 | 179.7° | 180.0° |
| C6 | C12 | C15 | C17 | 179.5° | 179.9° |
| C6 | C12 | C15 | H7 | 0.6° | 0.3° |
| C12 | C6 | C3 | H9 | 0.8° | 0.1° |
| C6 | C12 | C14 | H13 | 0.3° | 0.1° |
| C12 | C14 | C16 | H13 | 180.0° | 179.9° |
| C14 | C12 | C15 | C17 | 0.7° | 0.1° |
| C12 | C14 | C16 | C18 | 0.9° | 0.3° |
| C14 | C12 | C15 | H7 | 179.4° | 179.7° |
| C12 | C14 | C16 | H14 | 179.1° | 180.0° |
| C15 | C12 | C14 | C16 | 0.9° | 0.0° |
| C12 | C15 | C17 | H7 | 180.0° | 179.6° |
| C12 | C15 | C17 | C18 | 0.4° | 0.3° |
| C12 | C15 | C17 | H8 | 179.6° | 179.7° |
| C15 | C12 | C14 | H13 | 179.1° | 179.9° |
| C14 | C16 | C18 | H14 | 180.0° | 179.7° |
| C14 | C16 | C18 | C17 | 0.7° | 0.6° |
| C14 | C16 | C18 | H15 | 179.3° | 180.0° |
| C15 | C17 | C18 | C16 | 0.5° | 0.6° |
| C15 | C17 | C18 | H8 | 180.0° | 179.9° |
| C15 | C17 | C18 | H15 | 179.5° | 180.0° |
| C16 | C18 | C17 | H15 | 180.0° | 179.4° |
| C16 | C18 | C17 | H8 | 179.5° | 179.5° |
| C18 | C16 | C14 | H13 | 179.1° | 179.8° |
| C18 | C17 | C15 | H7 | 179.6° | 180.0° |
| C17 | C18 | C16 | H14 | 179.3° | 179.7° |
| H1 | C8 | C10 | H2 | 3.1° | 145.0° |
| H1 | C8 | C10 | H3 | 144.2° | 0.0° |
| H1 | C8 | N7 | H10 | 139.7° | 170.7° |
| H1 | C8 | C9 | H11 | 3.0° | 0.0° |
| H1 | C8 | C9 | H12 | 144.1° | 145.1° |
| H2 | C10 | C9 | H11 | 0.1° | 145.0° |
| H2 | C10 | C9 | H12 | 141.1° | 0.0° |
| H3 | C10 | C9 | H11 | 141.1° | 0.0° |
| H3 | C10 | C9 | H12 | 0.1° | 145.0° |
| H4 | C13 | H5 | H6 | 120.0° | 120.1° |
| H7 | C15 | C17 | H8 | 0.4° | 0.1° |
| H8 | C17 | C18 | H15 | 0.5° | 0.0° |
| H13 | C14 | C16 | H14 | 0.9° | 0.1° |
| H14 | C16 | C18 | H15 | 0.7° | 0.3° |
