KD4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.42Å | 1.41Å | Aromatic |
| C1 | C3 | sing | 1.41Å | 1.43Å | Aromatic |
| C1 | N4 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | N5 | sing | 1.34Å | 1.37Å | Aromatic |
| C2 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C7 | doub | 1.37Å | 1.39Å | Aromatic |
| C3 | O8 | sing | 1.36Å | 1.37Å | |
| N4 | C9 | doub | 1.31Å | 1.32Å | Aromatic |
| N5 | C10 | doub | 1.31Å | 1.30Å | Aromatic |
| C6 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| O8 | C12 | sing | 1.43Å | 1.43Å | |
| C9 | C13 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | CL14 | sing | 1.74Å | 1.73Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 119.1° | 119.2° |
| C2 | C1 | N4 | 121.0° | 119.6° |
| C1 | C2 | N5 | 120.7° | 119.6° |
| C1 | C2 | C6 | 119.3° | 119.4° |
| C3 | C1 | N4 | 119.9° | 121.1° |
| C1 | C3 | C7 | 119.7° | 119.6° |
| C1 | C3 | O8 | 115.1° | 120.2° |
| C1 | N4 | C9 | 117.5° | 119.8° |
| N5 | C2 | C6 | 119.4° | 121.1° |
| C2 | N5 | C10 | 116.9° | 119.6° |
| C2 | C6 | C11 | 120.0° | 119.8° |
| C2 | C6 | H15 | 120.0° | 120.0° |
| C7 | C3 | O8 | 125.1° | 120.2° |
| C3 | C7 | C11 | 119.9° | 120.9° |
| C3 | C7 | H16 | 120.0° | 119.5° |
| C3 | O8 | C12 | 118.3° | 117.0° |
| N4 | C9 | C13 | 117.6° | 119.7° |
| N4 | C9 | C10 | 120.6° | 120.7° |
| N5 | C10 | C9 | 123.2° | 120.7° |
| N5 | C10 | CL14 | 115.2° | 119.7° |
| C6 | C11 | C7 | 121.6° | 121.1° |
| C11 | C6 | H15 | 120.0° | 120.1° |
| C6 | C11 | H17 | 119.2° | 119.4° |
| C11 | C7 | H16 | 120.0° | 119.6° |
| C7 | C11 | H17 | 119.2° | 119.5° |
| O8 | C12 | H18 | 109.5° | 109.5° |
| O8 | C12 | H20 | 109.5° | 109.5° |
| O8 | C12 | H19 | 109.4° | 109.5° |
| C13 | C9 | C10 | 121.8° | 119.7° |
| C9 | C13 | H22 | 109.5° | 109.5° |
| C9 | C13 | H21 | 109.5° | 109.5° |
| C9 | C13 | H23 | 109.5° | 109.5° |
| C9 | C10 | CL14 | 121.4° | 119.6° |
| H22 | C13 | H21 | 109.4° | 109.5° |
| H22 | C13 | H23 | 109.5° | 109.5° |
| H21 | C13 | H23 | 109.5° | 109.4° |
| H18 | C12 | H20 | 109.4° | 109.4° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| H20 | C12 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N4 | 177.5° | 179.5° |
| C1 | C2 | N5 | C6 | 171.4° | 179.9° |
| C2 | C1 | C3 | C7 | 3.7° | 0.7° |
| C2 | C1 | C3 | O8 | 177.6° | 179.9° |
| C2 | C1 | N4 | C9 | 2.1° | 0.1° |
| C1 | C2 | N5 | C10 | 3.5° | 0.1° |
| C1 | C2 | C6 | C11 | 5.1° | 0.0° |
| C1 | C2 | C6 | H15 | 174.9° | 179.7° |
| C3 | C1 | C2 | N5 | 177.8° | 179.5° |
| C3 | C1 | C2 | C6 | 6.5° | 0.5° |
| C1 | C3 | C7 | O8 | 178.6° | 179.2° |
| C3 | C1 | N4 | C9 | 179.6° | 179.5° |
| C1 | C3 | C7 | C11 | 0.6° | 0.5° |
| C1 | C3 | O8 | C12 | 176.5° | 180.0° |
| C1 | C3 | C7 | H16 | 179.4° | 179.5° |
| N4 | C1 | C2 | N5 | 4.6° | 0.1° |
| N4 | C1 | C2 | C6 | 176.0° | 180.0° |
| N4 | C1 | C3 | C7 | 178.8° | 179.8° |
| N4 | C1 | C3 | O8 | 0.1° | 0.5° |
| C1 | N4 | C9 | C13 | 178.5° | 180.0° |
| C1 | N4 | C9 | C10 | 1.1° | 0.1° |
| N5 | C2 | C6 | C11 | 176.6° | 179.9° |
| C2 | N5 | C10 | C9 | 0.2° | 0.1° |
| C2 | N5 | C10 | CL14 | 176.1° | 180.0° |
| N5 | C2 | C6 | H15 | 3.4° | 0.3° |
| C6 | C2 | N5 | C10 | 174.9° | 180.0° |
| C2 | C6 | C11 | H15 | 180.0° | 179.7° |
| C2 | C6 | C11 | C7 | 0.8° | 0.2° |
| C2 | C6 | C11 | H17 | 179.2° | 179.7° |
| C3 | C7 | C11 | C6 | 2.1° | 0.0° |
| C3 | C7 | C11 | H16 | 180.0° | 180.0° |
| C7 | C3 | O8 | C12 | 2.1° | 0.8° |
| C3 | C7 | C11 | H17 | 177.9° | 179.9° |
| O8 | C3 | C7 | C11 | 178.0° | 179.7° |
| O8 | C3 | C7 | H16 | 2.0° | 0.3° |
| C3 | O8 | C12 | H18 | 180.0° | 60.0° |
| C3 | O8 | C12 | H20 | 60.0° | 60.0° |
| C3 | O8 | C12 | H19 | 60.0° | 180.0° |
| N4 | C9 | C10 | N5 | 2.2° | 0.1° |
| N4 | C9 | C13 | C10 | 177.3° | 179.9° |
| N4 | C9 | C10 | CL14 | 173.4° | 180.0° |
| N4 | C9 | C13 | H22 | 0.0° | 90.0° |
| N4 | C9 | C13 | H21 | 120.0° | 150.0° |
| N4 | C9 | C13 | H23 | 120.0° | 30.0° |
| N5 | C10 | C9 | C13 | 179.4° | 180.0° |
| N5 | C10 | C9 | CL14 | 175.6° | 179.9° |
| C6 | C11 | C7 | H17 | 180.0° | 180.0° |
| C6 | C11 | C7 | H16 | 177.9° | 180.0° |
| C7 | C11 | C6 | H15 | 179.2° | 180.0° |
| O8 | C12 | H18 | H20 | 120.0° | 120.0° |
| O8 | C12 | H18 | H19 | 120.0° | 120.0° |
| O8 | C12 | H20 | H19 | 120.0° | 120.0° |
| C13 | C9 | C10 | CL14 | 3.8° | 0.1° |
| C9 | C13 | H22 | H21 | 120.0° | 120.0° |
| C9 | C13 | H22 | H23 | 120.0° | 120.0° |
| C9 | C13 | H21 | H23 | 120.0° | 120.0° |
| C10 | C9 | C13 | H22 | 177.3° | 90.1° |
| C10 | C9 | C13 | H21 | 57.3° | 30.0° |
| C10 | C9 | C13 | H23 | 62.7° | 149.9° |
| H15 | C6 | C11 | H17 | 0.8° | 0.0° |
| H16 | C7 | C11 | H17 | 2.1° | 0.0° |
| H22 | C13 | H21 | H23 | 120.0° | 120.0° |
| H18 | C12 | H20 | H19 | 120.0° | 120.0° |
