XNK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | O2 | sing | 1.21Å | 1.23Å | Aromatic |
| N3 | C12 | doub | 1.31Å | 1.33Å | Aromatic |
| O2 | C13 | sing | 1.34Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.49Å | |
| C12 | N2 | sing | 1.35Å | 1.36Å | Aromatic |
| C11 | C7 | doub | 1.40Å | 1.43Å | Aromatic |
| C8 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C13 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | N4 | sing | 1.39Å | 1.43Å | |
| N4 | C14 | sing | 1.46Å | 1.48Å | |
| O1 | C3 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | F | sing | 1.35Å | 1.36Å | |
| C1 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 120.5° | 118.4° |
| C10 | C9 | C8 | 116.5° | 119.4° |
| C9 | C10 | H4 | 119.8° | 120.8° |
| C10 | C9 | H8 | 121.7° | 120.3° |
| C10 | C11 | C12 | 118.9° | 120.6° |
| C10 | C11 | C7 | 120.5° | 118.9° |
| C11 | C10 | H4 | 119.7° | 120.8° |
| C9 | C8 | N1 | 122.7° | 121.1° |
| C9 | C8 | H3 | 118.6° | 119.4° |
| C8 | C9 | H8 | 121.7° | 120.3° |
| O2 | N3 | C12 | 109.6° | 110.0° |
| N3 | O2 | C13 | 109.3° | 110.1° |
| N3 | C12 | C11 | 128.1° | 126.4° |
| N3 | C12 | N2 | 107.9° | 107.2° |
| O2 | C13 | N2 | 108.3° | 107.2° |
| O2 | C13 | H5 | 125.9° | 126.4° |
| C11 | C12 | N2 | 123.9° | 126.4° |
| C12 | C11 | C7 | 120.6° | 120.6° |
| C12 | N2 | C13 | 104.9° | 105.5° |
| C11 | C7 | N1 | 116.1° | 120.5° |
| C11 | C7 | N4 | 124.1° | 119.8° |
| C8 | N1 | C7 | 123.7° | 121.7° |
| N1 | C8 | H3 | 118.6° | 119.5° |
| N2 | C13 | H5 | 125.8° | 126.4° |
| N1 | C7 | N4 | 119.9° | 119.7° |
| C7 | N4 | C14 | 119.4° | 120.0° |
| C7 | N4 | H11 | 106.9° | 119.9° |
| N4 | C14 | C4 | 116.0° | 109.5° |
| N4 | C14 | H9 | 107.8° | 109.4° |
| N4 | C14 | H10 | 107.8° | 109.4° |
| C14 | N4 | H11 | 107.0° | 120.0° |
| O1 | C3 | C2 | 116.1° | 120.0° |
| O1 | C3 | C4 | 122.6° | 120.0° |
| C3 | O1 | H7 | 109.5° | 114.0° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C3 | C2 | C1 | 118.5° | 119.9° |
| C3 | C2 | H6 | 120.8° | 120.1° |
| C3 | C4 | C14 | 121.5° | 120.0° |
| C3 | C4 | C5 | 119.4° | 120.0° |
| C2 | C1 | F | 116.9° | 120.0° |
| C2 | C1 | C6 | 120.8° | 120.0° |
| C1 | C2 | H6 | 120.7° | 120.0° |
| C14 | C4 | C5 | 119.1° | 120.0° |
| C4 | C14 | H9 | 107.8° | 109.5° |
| C4 | C14 | H10 | 107.8° | 109.5° |
| C4 | C5 | C6 | 119.3° | 120.1° |
| C4 | C5 | H1 | 120.3° | 120.0° |
| F | C1 | C6 | 122.4° | 120.0° |
| C1 | C6 | C5 | 120.6° | 120.1° |
| C1 | C6 | H2 | 119.7° | 119.9° |
| C6 | C5 | H1 | 120.3° | 119.9° |
| C5 | C6 | H2 | 119.7° | 120.0° |
| H9 | C14 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 178.8° | 180.0° |
| C9 | C10 | C11 | C7 | 0.7° | 0.0° |
| C10 | C9 | C8 | N1 | 0.3° | 0.1° |
| C10 | C9 | C8 | H3 | 179.7° | 180.0° |
| C11 | C10 | C9 | C8 | 0.4° | 0.0° |
| C10 | C11 | C12 | N3 | 6.8° | 180.0° |
| C10 | C11 | C12 | C7 | 178.0° | 179.9° |
| C10 | C11 | C12 | N2 | 176.8° | 0.0° |
| C10 | C11 | C7 | N1 | 0.4° | 0.1° |
| C10 | C11 | C7 | N4 | 179.7° | 180.0° |
| C11 | C10 | C9 | H8 | 179.7° | 179.9° |
| C9 | C8 | N1 | H3 | 180.0° | 180.0° |
| C9 | C8 | N1 | C7 | 0.6° | 0.1° |
| C8 | C9 | C10 | H4 | 179.6° | 180.0° |
| O2 | N3 | C12 | C11 | 178.3° | 180.0° |
| O2 | N3 | C12 | N2 | 1.4° | 0.0° |
| N3 | O2 | C13 | N2 | 0.5° | 0.0° |
| N3 | O2 | C13 | H5 | 179.5° | 180.0° |
| C12 | N3 | O2 | C13 | 1.2° | 0.0° |
| N3 | C12 | C11 | N2 | 176.4° | 180.0° |
| N3 | C12 | C11 | C7 | 171.2° | 0.1° |
| N3 | C12 | N2 | C13 | 1.0° | 0.0° |
| O2 | C13 | N2 | C12 | 0.4° | 0.0° |
| O2 | C13 | N2 | H5 | 180.0° | 180.0° |
| C11 | C12 | N2 | C13 | 178.1° | 180.0° |
| C12 | C11 | C7 | N1 | 178.4° | 180.0° |
| C12 | C11 | C7 | N4 | 2.3° | 0.1° |
| C12 | C11 | C10 | H4 | 1.2° | 0.0° |
| N2 | C12 | C11 | C7 | 5.2° | 179.9° |
| C12 | N2 | C13 | H5 | 179.7° | 180.0° |
| C11 | C7 | N1 | C8 | 0.3° | 0.1° |
| C11 | C7 | N1 | N4 | 179.3° | 179.9° |
| C11 | C7 | N4 | C14 | 159.4° | 180.0° |
| C7 | C11 | C10 | H4 | 179.3° | 180.0° |
| C11 | C7 | N4 | H11 | 38.0° | 0.0° |
| C8 | N1 | C7 | N4 | 179.0° | 180.0° |
| N1 | C8 | C9 | H8 | 179.7° | 179.9° |
| N1 | C7 | N4 | C14 | 19.8° | 0.0° |
| C7 | N1 | C8 | H3 | 179.3° | 180.0° |
| N1 | C7 | N4 | H11 | 141.2° | 180.0° |
| C7 | N4 | C14 | H11 | 121.4° | 180.0° |
| C7 | N4 | C14 | C4 | 105.7° | 180.0° |
| C7 | N4 | C14 | H9 | 133.3° | 60.0° |
| C7 | N4 | C14 | H10 | 15.2° | 60.0° |
| N4 | C14 | C4 | C3 | 114.2° | 79.7° |
| N4 | C14 | C4 | H9 | 121.0° | 120.0° |
| N4 | C14 | C4 | H10 | 121.0° | 120.0° |
| N4 | C14 | C4 | C5 | 67.0° | 100.0° |
| N4 | C14 | H9 | H10 | 117.0° | 119.9° |
| O1 | C3 | C2 | C4 | 179.7° | 180.0° |
| O1 | C3 | C2 | C1 | 179.6° | 180.0° |
| O1 | C3 | C4 | C14 | 0.4° | 0.3° |
| O1 | C3 | C4 | C5 | 179.2° | 180.0° |
| O1 | C3 | C2 | H6 | 0.3° | 0.0° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | C14 | 179.9° | 179.8° |
| C2 | C3 | C4 | C5 | 1.1° | 0.1° |
| C3 | C2 | C1 | F | 179.4° | 180.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C2 | C3 | O1 | H7 | 180.0° | 89.9° |
| C4 | C3 | C2 | C1 | 0.7° | 0.1° |
| C3 | C4 | C14 | C5 | 178.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.9° | 0.0° |
| C3 | C4 | C5 | H1 | 179.1° | 180.0° |
| C4 | C3 | C2 | H6 | 179.4° | 180.0° |
| C4 | C3 | O1 | H7 | 0.3° | 90.1° |
| C3 | C4 | C14 | H9 | 124.9° | 160.3° |
| C3 | C4 | C14 | H10 | 6.8° | 40.2° |
| C2 | C1 | F | C6 | 179.5° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H2 | 179.9° | 180.0° |
| C14 | C4 | C5 | C6 | 179.8° | 179.8° |
| C14 | C4 | C5 | H1 | 0.2° | 0.3° |
| C4 | C14 | H9 | H10 | 117.0° | 120.1° |
| C4 | C14 | N4 | H11 | 15.7° | 0.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H2 | 179.5° | 180.0° |
| C5 | C4 | C14 | H9 | 53.9° | 20.0° |
| C5 | C4 | C14 | H10 | 172.0° | 140.0° |
| F | C1 | C6 | C5 | 179.4° | 180.0° |
| F | C1 | C6 | H2 | 0.6° | 0.0° |
| F | C1 | C2 | H6 | 0.6° | 0.0° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | H1 | 179.5° | 180.0° |
| C6 | C1 | C2 | H6 | 179.9° | 180.0° |
| H1 | C5 | C6 | H2 | 0.5° | 0.0° |
| H3 | C8 | C9 | H8 | 0.3° | 0.1° |
| H4 | C10 | C9 | H8 | 0.4° | 0.1° |
| H9 | C14 | N4 | H11 | 105.3° | 120.0° |
| H10 | C14 | N4 | H11 | 136.6° | 120.0° |
