KDX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | N3 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.42Å | |
| C2 | C4 | sing | 1.47Å | 1.46Å | Aromatic |
| C2 | N7 | sing | 1.35Å | 1.37Å | |
| N3 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N8 | sing | 1.35Å | 1.39Å | |
| C6 | O11 | doub | 1.22Å | 1.23Å | |
| N7 | C9 | doub | 1.30Å | 1.32Å | |
| N8 | C9 | sing | 1.36Å | 1.37Å | |
| C10 | O13 | sing | 1.36Å | 1.41Å | |
| C10 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| O13 | C16 | sing | 1.43Å | 1.45Å | |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| N8 | H3 | sing | 0.97Å | 1.00Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 109.9° | 108.7° |
| C2 | C1 | C6 | 115.4° | 118.3° |
| C1 | C2 | C4 | 104.2° | 106.5° |
| C1 | C2 | N7 | 123.5° | 119.7° |
| N3 | C1 | C6 | 134.6° | 133.0° |
| C1 | N3 | C5 | 110.0° | 110.1° |
| C1 | N3 | H1 | 125.0° | 125.0° |
| C1 | C6 | N8 | 118.8° | 118.4° |
| C1 | C6 | O11 | 118.8° | 120.8° |
| C4 | C2 | N7 | 132.3° | 133.7° |
| C2 | C4 | C10 | 126.9° | 133.6° |
| C2 | C4 | C5 | 109.5° | 106.5° |
| C2 | N7 | C9 | 120.3° | 121.2° |
| N3 | C5 | C4 | 106.3° | 108.2° |
| N3 | C5 | C12 | 134.1° | 132.4° |
| C5 | N3 | H1 | 125.0° | 125.0° |
| C10 | C4 | C5 | 123.6° | 119.9° |
| C4 | C10 | O13 | 116.4° | 120.1° |
| C4 | C10 | C15 | 116.0° | 119.6° |
| C4 | C5 | C12 | 119.6° | 119.3° |
| C5 | C12 | C14 | 117.8° | 120.1° |
| C5 | C12 | H5 | 121.1° | 119.9° |
| N8 | C6 | O11 | 122.2° | 120.8° |
| C6 | N8 | C9 | 122.1° | 120.5° |
| C6 | N8 | H3 | 119.0° | 119.7° |
| N7 | C9 | N8 | 119.8° | 121.9° |
| N7 | C9 | H4 | 120.1° | 119.1° |
| C9 | N8 | H3 | 119.0° | 119.8° |
| N8 | C9 | H4 | 120.1° | 119.0° |
| O13 | C10 | C15 | 127.5° | 120.2° |
| C10 | O13 | C16 | 122.7° | 117.0° |
| C10 | C15 | C14 | 120.6° | 120.3° |
| C10 | C15 | H2 | 119.7° | 119.9° |
| C12 | C14 | C15 | 122.4° | 120.7° |
| C14 | C12 | H5 | 121.1° | 120.0° |
| C12 | C14 | H6 | 118.8° | 119.6° |
| O13 | C16 | H7 | 109.5° | 109.5° |
| O13 | C16 | H8 | 109.4° | 109.4° |
| O13 | C16 | H9 | 109.4° | 109.5° |
| C14 | C15 | H2 | 119.7° | 119.9° |
| C15 | C14 | H6 | 118.8° | 119.7° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H9 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | C6 | 176.5° | 179.7° |
| C1 | C2 | C4 | N7 | 179.8° | 179.7° |
| C2 | C1 | N3 | C5 | 0.9° | 0.0° |
| C1 | C2 | C4 | C10 | 179.1° | 179.9° |
| C1 | C2 | C4 | C5 | 0.3° | 0.4° |
| C2 | C1 | C6 | N8 | 2.0° | 0.5° |
| C2 | C1 | C6 | O11 | 178.1° | 180.0° |
| C1 | C2 | N7 | C9 | 4.2° | 0.0° |
| C2 | C1 | N3 | H1 | 179.2° | 179.7° |
| N3 | C1 | C2 | C4 | 0.7° | 0.3° |
| N3 | C1 | C2 | N7 | 179.1° | 180.0° |
| C1 | N3 | C5 | H1 | 180.0° | 179.7° |
| C1 | N3 | C5 | C4 | 0.6° | 0.3° |
| C1 | N3 | C5 | C12 | 180.0° | 179.8° |
| N3 | C1 | C6 | N8 | 174.4° | 179.8° |
| N3 | C1 | C6 | O11 | 1.8° | 0.3° |
| C6 | C1 | C2 | C4 | 177.9° | 180.0° |
| C6 | C1 | C2 | N7 | 1.9° | 0.3° |
| C6 | C1 | N3 | C5 | 177.3° | 179.7° |
| C1 | C6 | N8 | O11 | 176.0° | 179.5° |
| C1 | C6 | N8 | C9 | 3.7° | 0.5° |
| C6 | C1 | N3 | H1 | 2.7° | 0.0° |
| C1 | C6 | N8 | H3 | 176.3° | 179.5° |
| C2 | C4 | C5 | N3 | 0.2° | 0.5° |
| C2 | C4 | C10 | C5 | 179.3° | 179.4° |
| C2 | C4 | C5 | C12 | 179.7° | 179.6° |
| C4 | C2 | N7 | C9 | 175.5° | 179.7° |
| C2 | C4 | C10 | O13 | 1.2° | 0.5° |
| C2 | C4 | C10 | C15 | 179.5° | 179.5° |
| N7 | C2 | C4 | C10 | 1.2° | 0.4° |
| N7 | C2 | C4 | C5 | 179.5° | 179.9° |
| C2 | N7 | C9 | N8 | 2.5° | 0.0° |
| C2 | N7 | C9 | H4 | 177.5° | 180.0° |
| N3 | C5 | C4 | C10 | 179.6° | 180.0° |
| N3 | C5 | C4 | C12 | 179.5° | 179.9° |
| N3 | C5 | C12 | C14 | 179.3° | 179.9° |
| N3 | C5 | C12 | H5 | 0.7° | 0.0° |
| C10 | C4 | C5 | C12 | 0.9° | 0.0° |
| C4 | C10 | O13 | C15 | 178.1° | 180.0° |
| C4 | C10 | O13 | C16 | 88.5° | 180.0° |
| C4 | C10 | C15 | C14 | 0.6° | 0.0° |
| C4 | C10 | C15 | H2 | 179.4° | 180.0° |
| C5 | C4 | C10 | O13 | 179.5° | 180.0° |
| C5 | C4 | C10 | C15 | 1.2° | 0.0° |
| C4 | C5 | C12 | C14 | 0.0° | 0.0° |
| C4 | C5 | N3 | H1 | 179.4° | 180.0° |
| C4 | C5 | C12 | H5 | 180.0° | 180.0° |
| C5 | C12 | C14 | H5 | 180.0° | 180.0° |
| C5 | C12 | C14 | C15 | 0.6° | 0.0° |
| C12 | C5 | N3 | H1 | 0.0° | 0.1° |
| C5 | C12 | C14 | H6 | 179.4° | 179.9° |
| C6 | N8 | C9 | N7 | 1.4° | 0.3° |
| C6 | N8 | C9 | H3 | 180.0° | 179.9° |
| C6 | N8 | C9 | H4 | 178.6° | 179.7° |
| O11 | C6 | N8 | C9 | 179.7° | 180.0° |
| O11 | C6 | N8 | H3 | 0.3° | 0.0° |
| N7 | C9 | N8 | H4 | 180.0° | 180.0° |
| N7 | C9 | N8 | H3 | 178.6° | 179.8° |
| O13 | C10 | C15 | C14 | 178.7° | 180.0° |
| O13 | C10 | C15 | H2 | 1.3° | 0.0° |
| C10 | O13 | C16 | H7 | 180.0° | 180.0° |
| C10 | O13 | C16 | H8 | 60.0° | 60.0° |
| C10 | O13 | C16 | H9 | 60.0° | 59.9° |
| C10 | C15 | C14 | C12 | 0.3° | 0.0° |
| C15 | C10 | O13 | C16 | 93.4° | 0.0° |
| C10 | C15 | C14 | H2 | 180.0° | 180.0° |
| C10 | C15 | C14 | H6 | 179.7° | 179.9° |
| C12 | C14 | C15 | H6 | 180.0° | 179.9° |
| C12 | C14 | C15 | H2 | 179.7° | 179.9° |
| O13 | C16 | H7 | H8 | 120.0° | 120.0° |
| O13 | C16 | H7 | H9 | 120.0° | 120.1° |
| O13 | C16 | H8 | H9 | 120.0° | 120.0° |
| C15 | C14 | C12 | H5 | 179.4° | 180.0° |
| H2 | C15 | C14 | H6 | 0.3° | 0.0° |
| H3 | N8 | C9 | H4 | 1.4° | 0.2° |
| H5 | C12 | C14 | H6 | 0.6° | 0.1° |
| H7 | C16 | H8 | H9 | 120.0° | 120.0° |
