XK0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | C8 | sing | 1.37Å | 1.35Å | |
| C8 | N3 | doub | 1.28Å | 1.27Å | |
| C8 | S12 | sing | 1.76Å | 1.70Å | |
| N3 | C1 | sing | 1.45Å | 1.46Å | |
| S12 | C9 | sing | 1.81Å | 1.76Å | |
| C9 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C5 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | O15 | sing | 1.36Å | 1.37Å | |
| C14 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| O15 | C16 | sing | 1.43Å | 1.45Å | |
| C10 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N13 | H132 | sing | 0.97Å | 1.00Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C5 | H53C | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | C8 | N3 | 116.4° | 118.0° |
| N13 | C8 | S12 | 119.4° | 118.0° |
| C8 | N13 | H131 | 120.0° | 120.0° |
| C8 | N13 | H132 | 120.0° | 120.0° |
| N3 | C8 | S12 | 124.1° | 124.0° |
| C8 | N3 | C1 | 124.5° | 128.6° |
| C8 | S12 | C9 | 105.8° | 99.7° |
| N3 | C1 | C4 | 110.5° | 112.6° |
| N3 | C1 | C5 | 108.7° | 108.8° |
| N3 | C1 | C2 | 110.6° | 108.8° |
| S12 | C9 | C4 | 110.0° | 107.8° |
| S12 | C9 | H91C | 109.3° | 109.8° |
| S12 | C9 | H92C | 109.4° | 109.8° |
| C9 | C4 | C1 | 109.3° | 108.9° |
| C4 | C9 | H91C | 109.3° | 109.8° |
| C4 | C9 | H92C | 109.3° | 109.8° |
| C9 | C4 | H41C | 109.5° | 109.6° |
| C9 | C4 | H42C | 109.5° | 109.5° |
| C4 | C1 | C5 | 110.5° | 108.9° |
| C4 | C1 | C2 | 108.5° | 108.9° |
| C1 | C4 | H41C | 109.5° | 109.5° |
| C1 | C4 | H42C | 109.5° | 109.8° |
| C5 | C1 | C2 | 108.1° | 108.7° |
| C1 | C5 | H51C | 109.5° | 109.5° |
| C1 | C5 | H52C | 109.5° | 109.5° |
| C1 | C5 | H53C | 109.5° | 109.5° |
| C1 | C2 | C7 | 119.3° | 120.0° |
| C1 | C2 | C6 | 120.8° | 119.9° |
| C7 | C2 | C6 | 119.9° | 120.1° |
| C2 | C7 | C11 | 119.1° | 120.1° |
| C2 | C7 | H7 | 120.4° | 120.0° |
| C2 | C6 | C10 | 120.8° | 120.1° |
| C2 | C6 | H6 | 119.6° | 120.0° |
| C7 | C11 | C14 | 120.9° | 120.0° |
| C11 | C7 | H7 | 120.4° | 120.0° |
| C7 | C11 | H11 | 119.5° | 120.0° |
| C11 | C14 | O15 | 118.5° | 120.1° |
| C11 | C14 | C10 | 120.0° | 119.9° |
| C14 | C11 | H11 | 119.5° | 120.0° |
| O15 | C14 | C10 | 121.5° | 120.1° |
| C14 | O15 | C16 | 123.0° | 117.0° |
| C14 | C10 | C6 | 119.2° | 119.9° |
| C14 | C10 | H10 | 120.4° | 120.0° |
| O15 | C16 | H161 | 109.5° | 109.5° |
| O15 | C16 | H162 | 109.5° | 109.5° |
| O15 | C16 | H163 | 109.4° | 109.4° |
| C10 | C6 | H6 | 119.6° | 119.9° |
| C6 | C10 | H10 | 120.4° | 120.1° |
| H131 | N13 | H132 | 120.0° | 120.0° |
| H91C | C9 | H92C | 109.5° | 109.8° |
| H41C | C4 | H42C | 109.5° | 109.6° |
| H51C | C5 | H52C | 109.5° | 109.4° |
| H51C | C5 | H53C | 109.4° | 109.5° |
| H52C | C5 | H53C | 109.4° | 109.5° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C8 | N3 | S12 | 179.0° | 179.7° |
| N13 | C8 | N3 | C1 | 166.7° | 178.4° |
| N13 | C8 | S12 | C9 | 172.6° | 165.0° |
| C8 | N13 | H131 | H132 | 180.0° | 179.7° |
| N3 | C8 | S12 | C9 | 6.3° | 14.7° |
| C8 | N3 | C1 | C4 | 41.5° | 19.8° |
| C8 | N3 | C1 | C5 | 162.9° | 101.0° |
| C8 | N3 | C1 | C2 | 78.7° | 140.6° |
| N3 | C8 | N13 | H131 | 0.0° | 0.1° |
| N3 | C8 | N13 | H132 | 180.0° | 179.7° |
| S12 | C8 | N3 | C1 | 12.3° | 1.2° |
| C8 | S12 | C9 | C4 | 30.5° | 47.3° |
| S12 | C8 | N13 | H131 | 179.0° | 179.8° |
| S12 | C8 | N13 | H132 | 0.9° | 0.6° |
| C8 | S12 | C9 | H91C | 150.5° | 72.3° |
| C8 | S12 | C9 | H92C | 89.6° | 166.9° |
| N3 | C1 | C4 | C9 | 66.4° | 56.1° |
| N3 | C1 | C4 | C5 | 120.3° | 120.8° |
| N3 | C1 | C4 | C2 | 121.4° | 120.8° |
| N3 | C1 | C5 | C2 | 120.1° | 118.4° |
| N3 | C1 | C2 | C7 | 173.5° | 30.0° |
| N3 | C1 | C2 | C6 | 6.0° | 150.3° |
| N3 | C1 | C4 | H41C | 53.6° | 175.8° |
| N3 | C1 | C4 | H42C | 173.7° | 63.8° |
| N3 | C1 | C5 | H51C | 180.0° | 60.0° |
| N3 | C1 | C5 | H52C | 60.0° | 180.0° |
| N3 | C1 | C5 | H53C | 60.0° | 60.0° |
| S12 | C9 | C4 | H91C | 120.1° | 119.6° |
| S12 | C9 | C4 | H92C | 120.1° | 119.6° |
| S12 | C9 | C4 | C1 | 60.8° | 71.2° |
| S12 | C9 | H91C | H92C | 119.8° | 120.8° |
| S12 | C9 | C4 | H41C | 59.2° | 169.1° |
| S12 | C9 | C4 | H42C | 179.3° | 48.9° |
| C9 | C4 | C1 | H41C | 120.0° | 119.8° |
| C9 | C4 | C1 | H42C | 120.0° | 119.9° |
| C9 | C4 | C1 | C5 | 173.4° | 64.7° |
| C9 | C4 | C1 | C2 | 55.1° | 176.9° |
| C4 | C9 | H91C | H92C | 119.8° | 120.8° |
| C9 | C4 | H41C | H42C | 120.1° | 120.2° |
| C4 | C1 | C5 | C2 | 118.6° | 118.5° |
| C4 | C1 | C2 | C7 | 65.2° | 153.1° |
| C4 | C1 | C2 | C6 | 115.3° | 27.1° |
| C1 | C4 | C9 | H91C | 179.2° | 48.4° |
| C1 | C4 | C9 | H92C | 59.3° | 169.2° |
| C1 | C4 | H41C | H42C | 120.1° | 120.5° |
| C4 | C1 | C5 | H51C | 58.6° | 63.1° |
| C4 | C1 | C5 | H52C | 178.7° | 56.9° |
| C4 | C1 | C5 | H53C | 61.4° | 176.9° |
| C5 | C1 | C2 | C7 | 54.6° | 88.4° |
| C5 | C1 | C2 | C6 | 124.9° | 91.3° |
| C5 | C1 | C4 | H41C | 66.7° | 55.0° |
| C5 | C1 | C4 | H42C | 53.4° | 175.4° |
| C1 | C5 | H51C | H52C | 120.0° | 120.0° |
| C1 | C5 | H51C | H53C | 120.0° | 120.0° |
| C1 | C5 | H52C | H53C | 120.0° | 120.0° |
| C1 | C2 | C7 | C6 | 179.5° | 179.7° |
| C1 | C2 | C7 | C11 | 179.4° | 180.0° |
| C1 | C2 | C6 | C10 | 179.6° | 179.8° |
| C2 | C1 | C4 | H41C | 175.0° | 63.4° |
| C2 | C1 | C4 | H42C | 64.9° | 57.0° |
| C2 | C1 | C5 | H51C | 59.9° | 178.4° |
| C2 | C1 | C5 | H52C | 60.1° | 61.6° |
| C2 | C1 | C5 | H53C | 179.9° | 58.4° |
| C1 | C2 | C7 | H7 | 0.6° | 0.0° |
| C1 | C2 | C6 | H6 | 0.4° | 0.0° |
| C2 | C7 | C11 | H7 | 180.0° | 180.0° |
| C2 | C7 | C11 | C14 | 0.3° | 0.0° |
| C7 | C2 | C6 | C10 | 0.1° | 0.5° |
| C7 | C2 | C6 | H6 | 179.9° | 179.7° |
| C2 | C7 | C11 | H11 | 179.7° | 180.0° |
| C6 | C2 | C7 | C11 | 0.1° | 0.3° |
| C2 | C6 | C10 | C14 | 0.2° | 0.4° |
| C2 | C6 | C10 | H6 | 180.0° | 179.8° |
| C6 | C2 | C7 | H7 | 179.9° | 179.7° |
| C2 | C6 | C10 | H10 | 179.7° | 179.7° |
| C7 | C11 | C14 | H11 | 180.0° | 180.0° |
| C7 | C11 | C14 | O15 | 179.8° | 180.0° |
| C7 | C11 | C14 | C10 | 0.2° | 0.0° |
| C11 | C14 | O15 | C10 | 180.0° | 179.9° |
| C11 | C14 | O15 | C16 | 163.2° | 180.0° |
| C11 | C14 | C10 | C6 | 0.1° | 0.2° |
| C14 | C11 | C7 | H7 | 179.7° | 180.0° |
| C11 | C14 | C10 | H10 | 179.9° | 179.9° |
| O15 | C14 | C10 | C6 | 179.9° | 179.7° |
| O15 | C14 | C11 | H11 | 0.2° | 0.1° |
| O15 | C14 | C10 | H10 | 0.1° | 0.1° |
| C14 | O15 | C16 | H161 | 180.0° | 60.0° |
| C14 | O15 | C16 | H162 | 60.0° | 180.0° |
| C14 | O15 | C16 | H163 | 60.0° | 60.0° |
| C10 | C14 | O15 | C16 | 16.8° | 0.1° |
| C14 | C10 | C6 | H10 | 180.0° | 179.9° |
| C14 | C10 | C6 | H6 | 179.7° | 179.7° |
| C10 | C14 | C11 | H11 | 179.8° | 180.0° |
| O15 | C16 | H161 | H162 | 120.0° | 120.0° |
| O15 | C16 | H161 | H163 | 120.0° | 120.0° |
| O15 | C16 | H162 | H163 | 120.0° | 119.9° |
| H91C | C9 | C4 | H41C | 60.9° | 71.3° |
| H91C | C9 | C4 | H42C | 59.2° | 168.5° |
| H92C | C9 | C4 | H41C | 179.2° | 49.5° |
| H92C | C9 | C4 | H42C | 60.7° | 70.7° |
| H51C | C5 | H52C | H53C | 120.0° | 120.0° |
| H7 | C7 | C11 | H11 | 0.3° | 0.1° |
| H6 | C6 | C10 | H10 | 0.3° | 0.1° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
