YKN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F10 | C9 | sing | 1.40Å | 1.33Å | |
| C9 | F11 | sing | 1.40Å | 1.33Å | |
| C9 | S12 | sing | 1.81Å | 1.87Å | |
| C9 | C8 | sing | 1.51Å | 1.49Å | |
| S12 | C13 | sing | 1.76Å | 1.71Å | |
| C13 | N15 | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | N20 | doub | 1.33Å | 1.34Å | Aromatic |
| N15 | C16 | doub | 1.32Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | N20 | sing | 1.32Å | 1.35Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.35Å | Aromatic |
| C8 | O14 | sing | 1.34Å | 1.34Å | Aromatic |
| N7 | C6 | sing | 1.36Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.36Å | Aromatic |
| C1 | O14 | sing | 1.35Å | 1.30Å | Aromatic |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F10 | C9 | F11 | 99.9° | 109.4° |
| F10 | C9 | S12 | 116.9° | 109.5° |
| F10 | C9 | C8 | 101.6° | 109.5° |
| F11 | C9 | S12 | 116.3° | 109.5° |
| F11 | C9 | C8 | 104.7° | 109.5° |
| S12 | C9 | C8 | 115.2° | 109.5° |
| C9 | S12 | C13 | 104.3° | 100.0° |
| C9 | C8 | N7 | 123.9° | 124.9° |
| C9 | C8 | O14 | 123.2° | 124.8° |
| S12 | C13 | N15 | 117.6° | 119.2° |
| S12 | C13 | N20 | 122.7° | 119.2° |
| N15 | C13 | N20 | 119.7° | 121.6° |
| C13 | N15 | C16 | 123.5° | 120.7° |
| C13 | N20 | C19 | 119.5° | 120.7° |
| N15 | C16 | C17 | 116.2° | 120.4° |
| N15 | C16 | C18 | 118.5° | 119.2° |
| C17 | C16 | C18 | 125.2° | 120.4° |
| C16 | C17 | H171 | 109.5° | 109.5° |
| C16 | C17 | H172 | 109.4° | 109.4° |
| C16 | C17 | H173 | 109.4° | 109.5° |
| C16 | C18 | C19 | 116.3° | 118.5° |
| C16 | C18 | H18 | 121.8° | 120.7° |
| C18 | C19 | N20 | 122.5° | 119.2° |
| C19 | C18 | H18 | 121.9° | 120.7° |
| C18 | C19 | H19 | 118.8° | 120.4° |
| N20 | C19 | H19 | 118.8° | 120.4° |
| N7 | C8 | O14 | 112.8° | 110.3° |
| C8 | N7 | C6 | 105.2° | 108.9° |
| C8 | O14 | C1 | 103.9° | 108.2° |
| N7 | C6 | C5 | 134.2° | 133.8° |
| N7 | C6 | C1 | 105.4° | 106.5° |
| C5 | C6 | C1 | 120.4° | 119.7° |
| C6 | C5 | C4 | 118.5° | 119.7° |
| C6 | C5 | H5 | 120.7° | 120.1° |
| C6 | C1 | C2 | 122.7° | 119.8° |
| C6 | C1 | O14 | 112.8° | 106.2° |
| C5 | C4 | C3 | 117.6° | 120.4° |
| C4 | C5 | H5 | 120.7° | 120.2° |
| C5 | C4 | H4 | 121.2° | 119.8° |
| C4 | C3 | C2 | 124.6° | 120.5° |
| C3 | C4 | H4 | 121.2° | 119.8° |
| C4 | C3 | H3 | 117.7° | 119.8° |
| C3 | C2 | C1 | 116.1° | 119.9° |
| C2 | C3 | H3 | 117.7° | 119.8° |
| C3 | C2 | H2 | 122.0° | 120.1° |
| C2 | C1 | O14 | 124.5° | 134.0° |
| C1 | C2 | H2 | 121.9° | 120.1° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F10 | C9 | F11 | S12 | 126.8° | 120.0° |
| F10 | C9 | F11 | C8 | 104.8° | 120.0° |
| F10 | C9 | S12 | C8 | 119.2° | 120.0° |
| F10 | C9 | S12 | C13 | 58.0° | 60.0° |
| F10 | C9 | C8 | N7 | 7.4° | 59.9° |
| F10 | C9 | C8 | O14 | 176.8° | 120.3° |
| F11 | C9 | S12 | C8 | 123.0° | 120.0° |
| F11 | C9 | S12 | C13 | 175.7° | 60.0° |
| F11 | C9 | C8 | N7 | 96.1° | 60.0° |
| F11 | C9 | C8 | O14 | 79.6° | 119.7° |
| C9 | S12 | C13 | N15 | 2.3° | 180.0° |
| C9 | S12 | C13 | N20 | 179.0° | 0.2° |
| S12 | C9 | C8 | N7 | 134.8° | 180.0° |
| S12 | C9 | C8 | O14 | 49.4° | 0.3° |
| C8 | C9 | S12 | C13 | 61.2° | 180.0° |
| C9 | C8 | N7 | O14 | 176.1° | 179.8° |
| C9 | C8 | N7 | C6 | 178.2° | 180.0° |
| C9 | C8 | O14 | C1 | 178.2° | 179.9° |
| S12 | C13 | N15 | N20 | 178.8° | 179.7° |
| S12 | C13 | N15 | C16 | 178.1° | 180.0° |
| S12 | C13 | N20 | C19 | 177.6° | 179.8° |
| C13 | N15 | C16 | C17 | 179.2° | 180.0° |
| C13 | N15 | C16 | C18 | 0.0° | 0.0° |
| N15 | C13 | N20 | C19 | 1.0° | 0.5° |
| N20 | C13 | N15 | C16 | 0.7° | 0.3° |
| C13 | N20 | C19 | C18 | 0.8° | 0.4° |
| C13 | N20 | C19 | H19 | 179.2° | 179.7° |
| N15 | C16 | C17 | C18 | 179.1° | 180.0° |
| N15 | C16 | C18 | C19 | 0.2° | 0.1° |
| N15 | C16 | C17 | H171 | 0.0° | 90.1° |
| N15 | C16 | C17 | H172 | 120.0° | 150.0° |
| N15 | C16 | C17 | H173 | 120.0° | 30.0° |
| N15 | C16 | C18 | H18 | 179.7° | 180.0° |
| C17 | C16 | C18 | C19 | 178.8° | 180.0° |
| C16 | C17 | H171 | H172 | 120.0° | 119.9° |
| C16 | C17 | H171 | H173 | 120.0° | 120.1° |
| C16 | C17 | H172 | H173 | 120.0° | 120.0° |
| C17 | C16 | C18 | H18 | 1.2° | 0.0° |
| C16 | C18 | C19 | H18 | 180.0° | 179.9° |
| C16 | C18 | C19 | N20 | 0.2° | 0.2° |
| C18 | C16 | C17 | H171 | 179.1° | 89.9° |
| C18 | C16 | C17 | H172 | 59.1° | 30.0° |
| C18 | C16 | C17 | H173 | 60.9° | 149.9° |
| C16 | C18 | C19 | H19 | 179.9° | 180.0° |
| C18 | C19 | N20 | H19 | 180.0° | 179.9° |
| N20 | C19 | C18 | H18 | 179.9° | 179.8° |
| C8 | N7 | C6 | C5 | 177.9° | 179.9° |
| C8 | N7 | C6 | C1 | 1.2° | 0.0° |
| N7 | C8 | O14 | C1 | 2.1° | 0.4° |
| O14 | C8 | N7 | C6 | 2.1° | 0.2° |
| C8 | O14 | C1 | C6 | 1.2° | 0.4° |
| C8 | O14 | C1 | C2 | 179.2° | 179.9° |
| N7 | C6 | C5 | C1 | 179.0° | 179.9° |
| N7 | C6 | C5 | C4 | 177.9° | 179.9° |
| N7 | C6 | C1 | C2 | 179.6° | 180.0° |
| N7 | C6 | C1 | O14 | 0.0° | 0.2° |
| N7 | C6 | C5 | H5 | 2.1° | 0.1° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 2.3° | 0.0° |
| C5 | C6 | C1 | C2 | 1.1° | 0.0° |
| C5 | C6 | C1 | O14 | 179.3° | 179.7° |
| C6 | C5 | C4 | H4 | 177.6° | 180.0° |
| C1 | C6 | C5 | C4 | 1.1° | 0.0° |
| C6 | C1 | C2 | C3 | 1.9° | 0.0° |
| C6 | C1 | C2 | O14 | 179.6° | 179.7° |
| C1 | C6 | C5 | H5 | 178.9° | 180.0° |
| C6 | C1 | C2 | H2 | 178.1° | 179.9° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 1.6° | 0.0° |
| C5 | C4 | C3 | H3 | 178.4° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C3 | C4 | C5 | H5 | 177.7° | 180.0° |
| C4 | C3 | C2 | H2 | 179.5° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | O14 | 178.5° | 179.7° |
| C2 | C3 | C4 | H4 | 178.4° | 180.0° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| O14 | C1 | C2 | H2 | 1.5° | 0.4° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| H5 | C5 | C4 | H4 | 2.4° | 0.0° |
| H4 | C4 | C3 | H3 | 1.6° | 0.0° |
| H3 | C3 | C2 | H2 | 0.6° | 0.0° |
