XJK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.38Å | 1.36Å | |
| C1 | N4 | doub | 1.29Å | 1.34Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.38Å | Aromatic |
| C1 | S5 | sing | 1.76Å | 1.74Å | Aromatic |
| C3 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| S5 | C6 | sing | 1.76Å | 1.71Å | Aromatic |
| N2 | C7 | sing | 1.40Å | 1.41Å | |
| N2 | C8 | sing | 1.47Å | 1.43Å | |
| C8 | N9 | sing | 1.47Å | 1.36Å | |
| C7 | C10 | doub | 1.39Å | 1.44Å | Aromatic |
| N9 | C10 | sing | 1.40Å | 1.38Å | |
| C7 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C12 | sing | 1.47Å | 1.49Å | |
| C10 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | C16 | sing | 1.48Å | 1.44Å | |
| C12 | O17 | doub | 1.22Å | 1.23Å | |
| C12 | N18 | sing | 1.35Å | 1.37Å | |
| C16 | C19 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | O22 | sing | 1.36Å | 1.38Å | |
| C15 | O23 | sing | 1.36Å | 1.36Å | |
| C19 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | CL26 | sing | 1.74Å | 1.73Å | |
| N18 | C27 | sing | 1.47Å | 1.44Å | |
| O22 | C28 | sing | 1.43Å | 1.44Å | |
| O23 | C29 | sing | 1.43Å | 1.43Å | |
| C11 | H31 | sing | 1.08Å | 1.08Å | |
| C13 | H32 | sing | 1.08Å | 1.08Å | |
| C19 | H34 | sing | 1.08Å | 1.08Å | |
| C20 | H35 | sing | 1.08Å | 1.08Å | |
| C24 | H36 | sing | 1.08Å | 1.08Å | |
| C25 | H37 | sing | 1.08Å | 1.08Å | |
| C27 | H40 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| C28 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| C28 | H42 | sing | 1.09Å | 1.10Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H30 | sing | 1.09Å | 1.10Å | |
| N9 | H2 | sing | 0.97Å | 1.00Å | |
| N18 | H33 | sing | 0.97Å | 1.00Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| C29 | H45 | sing | 1.09Å | 1.10Å | |
| C29 | H44 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N4 | 125.9° | 125.0° |
| N2 | C1 | S5 | 118.6° | 125.0° |
| C1 | N2 | C7 | 126.4° | 126.3° |
| C1 | N2 | C8 | 126.5° | 126.4° |
| C1 | N4 | C3 | 108.4° | 117.1° |
| N4 | C1 | S5 | 115.5° | 110.0° |
| N4 | C3 | C6 | 116.9° | 114.5° |
| N4 | C3 | C12 | 114.8° | 122.8° |
| C1 | S5 | C6 | 89.8° | 90.2° |
| C3 | C6 | S5 | 109.4° | 108.1° |
| C6 | C3 | C12 | 128.1° | 122.7° |
| C3 | C6 | C16 | 135.7° | 126.0° |
| S5 | C6 | C16 | 114.6° | 125.9° |
| C7 | N2 | C8 | 107.1° | 107.3° |
| N2 | C7 | C10 | 104.3° | 109.8° |
| N2 | C7 | C11 | 132.9° | 130.4° |
| N2 | C8 | N9 | 111.3° | 105.8° |
| N2 | C8 | H1 | 109.0° | 110.2° |
| N2 | C8 | H30 | 109.0° | 110.2° |
| C8 | N9 | C10 | 105.9° | 107.4° |
| N9 | C8 | H1 | 109.0° | 110.3° |
| N9 | C8 | H30 | 109.0° | 110.0° |
| C8 | N9 | H2 | 110.4° | 126.3° |
| C7 | C10 | N9 | 111.3° | 109.7° |
| C10 | C7 | C11 | 122.7° | 119.8° |
| C7 | C10 | C13 | 120.0° | 119.8° |
| N9 | C10 | C13 | 128.7° | 130.4° |
| C10 | N9 | H2 | 110.3° | 126.3° |
| C7 | C11 | C14 | 115.7° | 120.2° |
| C7 | C11 | H31 | 122.1° | 119.9° |
| C3 | C12 | O17 | 119.5° | 120.0° |
| C3 | C12 | N18 | 115.6° | 120.0° |
| C10 | C13 | C15 | 117.5° | 120.2° |
| C10 | C13 | H32 | 121.2° | 119.9° |
| C11 | C14 | C15 | 120.7° | 120.0° |
| C11 | C14 | O22 | 126.5° | 120.0° |
| C14 | C11 | H31 | 122.1° | 119.9° |
| C13 | C15 | C14 | 123.2° | 120.0° |
| C13 | C15 | O23 | 121.3° | 120.0° |
| C15 | C13 | H32 | 121.2° | 119.9° |
| C15 | C14 | O22 | 112.7° | 120.0° |
| C14 | C15 | O23 | 115.5° | 120.0° |
| C6 | C16 | C19 | 117.2° | 120.2° |
| C6 | C16 | C20 | 123.0° | 120.1° |
| O17 | C12 | N18 | 124.9° | 120.0° |
| C12 | N18 | C27 | 121.2° | 120.0° |
| C12 | N18 | H33 | 119.4° | 120.0° |
| C19 | C16 | C20 | 119.4° | 119.7° |
| C16 | C19 | C24 | 123.5° | 119.9° |
| C16 | C19 | H34 | 118.2° | 120.0° |
| C16 | C20 | C25 | 117.4° | 119.9° |
| C16 | C20 | H35 | 121.3° | 120.1° |
| C14 | O22 | C28 | 120.0° | 117.0° |
| C15 | O23 | C29 | 113.9° | 117.0° |
| C19 | C24 | C21 | 117.6° | 120.1° |
| C24 | C19 | H34 | 118.3° | 120.1° |
| C19 | C24 | H36 | 121.2° | 119.9° |
| C24 | C21 | C25 | 119.7° | 120.3° |
| C24 | C21 | CL26 | 120.4° | 119.9° |
| C21 | C24 | H36 | 121.2° | 119.9° |
| C20 | C25 | C21 | 122.3° | 120.1° |
| C25 | C20 | H35 | 121.3° | 120.1° |
| C20 | C25 | H37 | 118.9° | 119.9° |
| C25 | C21 | CL26 | 119.9° | 119.8° |
| C21 | C25 | H37 | 118.9° | 120.0° |
| N18 | C27 | H40 | 109.5° | 109.4° |
| N18 | C27 | H38 | 109.5° | 109.4° |
| N18 | C27 | H39 | 109.5° | 109.5° |
| C27 | N18 | H33 | 119.4° | 120.0° |
| O22 | C28 | H43 | 109.5° | 109.4° |
| O22 | C28 | H41 | 109.4° | 109.5° |
| O22 | C28 | H42 | 109.5° | 109.5° |
| O23 | C29 | H46 | 109.5° | 109.5° |
| O23 | C29 | H45 | 109.5° | 109.4° |
| O23 | C29 | H44 | 109.5° | 109.5° |
| H40 | C27 | H38 | 109.4° | 109.5° |
| H40 | C27 | H39 | 109.5° | 109.5° |
| H38 | C27 | H39 | 109.5° | 109.5° |
| H43 | C28 | H41 | 109.5° | 109.5° |
| H43 | C28 | H42 | 109.4° | 109.4° |
| H41 | C28 | H42 | 109.5° | 109.5° |
| H1 | C8 | H30 | 109.5° | 110.2° |
| H46 | C29 | H45 | 109.5° | 109.5° |
| H46 | C29 | H44 | 109.4° | 109.5° |
| H45 | C29 | H44 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N4 | S5 | 178.4° | 179.7° |
| N2 | C1 | N4 | C3 | 178.0° | 179.9° |
| N2 | C1 | S5 | C6 | 179.7° | 180.0° |
| C1 | N2 | C7 | C8 | 178.8° | 179.9° |
| C1 | N2 | C8 | N9 | 176.7° | 179.8° |
| C1 | N2 | C7 | C10 | 177.4° | 180.0° |
| C1 | N2 | C7 | C11 | 2.2° | 0.1° |
| C1 | N2 | C8 | H1 | 63.0° | 60.9° |
| C1 | N2 | C8 | H30 | 56.4° | 60.9° |
| C1 | N4 | C3 | C6 | 4.2° | 0.1° |
| N4 | C1 | S5 | C6 | 1.8° | 0.3° |
| N4 | C1 | N2 | C7 | 23.8° | 0.0° |
| N4 | C1 | N2 | C8 | 154.8° | 179.9° |
| C1 | N4 | C3 | C12 | 178.9° | 180.0° |
| C3 | N4 | C1 | S5 | 3.6° | 0.2° |
| N4 | C3 | C6 | C12 | 173.8° | 179.9° |
| N4 | C3 | C6 | S5 | 3.0° | 0.1° |
| N4 | C3 | C6 | C16 | 175.1° | 180.0° |
| N4 | C3 | C12 | O17 | 179.1° | 174.4° |
| N4 | C3 | C12 | N18 | 2.8° | 5.6° |
| C1 | S5 | C6 | C3 | 0.7° | 0.2° |
| S5 | C1 | N2 | C7 | 157.8° | 179.7° |
| S5 | C1 | N2 | C8 | 23.6° | 0.2° |
| C1 | S5 | C6 | C16 | 174.6° | 179.9° |
| C3 | C6 | S5 | C16 | 173.9° | 179.9° |
| C6 | C3 | C12 | O17 | 7.0° | 5.5° |
| C6 | C3 | C12 | N18 | 171.1° | 174.5° |
| C3 | C6 | C16 | C19 | 52.7° | 123.5° |
| C3 | C6 | C16 | C20 | 134.6° | 56.7° |
| S5 | C6 | C3 | C12 | 176.8° | 179.8° |
| S5 | C6 | C16 | C19 | 119.1° | 56.4° |
| S5 | C6 | C16 | C20 | 53.7° | 123.4° |
| C7 | N2 | C8 | N9 | 2.2° | 0.1° |
| N2 | C7 | C10 | C11 | 179.7° | 179.9° |
| N2 | C7 | C10 | N9 | 0.4° | 0.2° |
| N2 | C7 | C10 | C13 | 178.3° | 180.0° |
| N2 | C7 | C11 | C14 | 178.6° | 180.0° |
| N2 | C7 | C11 | H31 | 1.4° | 0.0° |
| C7 | N2 | C8 | H1 | 118.1° | 119.2° |
| C7 | N2 | C8 | H30 | 122.5° | 119.0° |
| N2 | C8 | N9 | H1 | 120.3° | 119.1° |
| N2 | C8 | N9 | H30 | 120.3° | 119.0° |
| C8 | N2 | C7 | C10 | 1.5° | 0.1° |
| N2 | C8 | N9 | C10 | 1.9° | 0.2° |
| C8 | N2 | C7 | C11 | 178.9° | 179.8° |
| N2 | C8 | H1 | H30 | 119.1° | 121.9° |
| N2 | C8 | N9 | H2 | 121.3° | 180.0° |
| C8 | N9 | C10 | C7 | 0.9° | 0.2° |
| C8 | N9 | C10 | H2 | 119.5° | 179.8° |
| C8 | N9 | C10 | C13 | 179.4° | 180.0° |
| N9 | C8 | H1 | H30 | 119.2° | 121.7° |
| C7 | C10 | N9 | C13 | 178.5° | 179.8° |
| C10 | C7 | C11 | C14 | 0.9° | 0.1° |
| C7 | C10 | C13 | C15 | 0.3° | 0.1° |
| C10 | C7 | C11 | H31 | 179.1° | 179.9° |
| C7 | C10 | C13 | H32 | 179.7° | 180.0° |
| C7 | C10 | N9 | H2 | 120.4° | 180.0° |
| N9 | C10 | C7 | C11 | 180.0° | 179.7° |
| N9 | C10 | C13 | C15 | 178.6° | 179.7° |
| N9 | C10 | C13 | H32 | 1.3° | 0.2° |
| C10 | N9 | C8 | H1 | 118.4° | 118.9° |
| C10 | N9 | C8 | H30 | 122.2° | 119.2° |
| C11 | C7 | C10 | C13 | 1.4° | 0.1° |
| C7 | C11 | C14 | H31 | 180.0° | 180.0° |
| C7 | C11 | C14 | C15 | 0.5° | 0.0° |
| C7 | C11 | C14 | O22 | 179.2° | 180.0° |
| C12 | C3 | C6 | C16 | 11.1° | 0.1° |
| C3 | C12 | O17 | N18 | 177.9° | 180.0° |
| C3 | C12 | N18 | C27 | 173.6° | 180.0° |
| C3 | C12 | N18 | H33 | 6.5° | 0.0° |
| C10 | C13 | C15 | H32 | 180.0° | 179.9° |
| C10 | C13 | C15 | C14 | 1.2° | 0.0° |
| C10 | C13 | C15 | O23 | 179.9° | 180.0° |
| C13 | C10 | N9 | H2 | 61.1° | 0.2° |
| C11 | C14 | C15 | C13 | 1.7° | 0.0° |
| C11 | C14 | C15 | O22 | 178.8° | 179.9° |
| C11 | C14 | C15 | O23 | 179.5° | 180.0° |
| C11 | C14 | O22 | C28 | 0.2° | 0.1° |
| C13 | C15 | C14 | O23 | 178.8° | 180.0° |
| C13 | C15 | C14 | O22 | 179.5° | 180.0° |
| C13 | C15 | O23 | C29 | 23.0° | 0.0° |
| C15 | C14 | O22 | C28 | 179.0° | 179.9° |
| C14 | C15 | O23 | C29 | 158.2° | 180.0° |
| C15 | C14 | C11 | H31 | 179.4° | 180.0° |
| C14 | C15 | C13 | H32 | 178.8° | 180.0° |
| C6 | C16 | C19 | C20 | 173.0° | 179.8° |
| C6 | C16 | C19 | C24 | 175.7° | 179.8° |
| C6 | C16 | C20 | C25 | 175.1° | 179.8° |
| C6 | C16 | C19 | H34 | 4.3° | 0.2° |
| C6 | C16 | C20 | H35 | 4.9° | 0.3° |
| O17 | C12 | N18 | C27 | 4.5° | 0.0° |
| O17 | C12 | N18 | H33 | 175.5° | 180.0° |
| C12 | N18 | C27 | H33 | 180.0° | 179.9° |
| C12 | N18 | C27 | H40 | 180.0° | 60.1° |
| C12 | N18 | C27 | H38 | 60.0° | 180.0° |
| C12 | N18 | C27 | H39 | 60.0° | 60.0° |
| C16 | C19 | C24 | H34 | 180.0° | 180.0° |
| C16 | C19 | C24 | C21 | 1.2° | 0.1° |
| C19 | C16 | C20 | C25 | 2.5° | 0.0° |
| C19 | C16 | C20 | H35 | 177.5° | 179.9° |
| C16 | C19 | C24 | H36 | 178.8° | 180.0° |
| C20 | C16 | C19 | C24 | 2.7° | 0.0° |
| C16 | C20 | C25 | H35 | 180.0° | 179.9° |
| C16 | C20 | C25 | C21 | 1.1° | 0.0° |
| C20 | C16 | C19 | H34 | 177.3° | 180.0° |
| C16 | C20 | C25 | H37 | 178.9° | 180.0° |
| O22 | C14 | C15 | O23 | 0.7° | 0.1° |
| O22 | C14 | C11 | H31 | 0.8° | 0.0° |
| C14 | O22 | C28 | H43 | 180.0° | 60.0° |
| C14 | O22 | C28 | H41 | 60.0° | 180.0° |
| C14 | O22 | C28 | H42 | 60.0° | 59.9° |
| O23 | C15 | C13 | H32 | 0.1° | 0.1° |
| C15 | O23 | C29 | H46 | 180.0° | 180.0° |
| C15 | O23 | C29 | H45 | 60.0° | 60.0° |
| C15 | O23 | C29 | H44 | 60.0° | 60.0° |
| C19 | C24 | C21 | H36 | 180.0° | 180.0° |
| C19 | C24 | C21 | C25 | 0.2° | 0.1° |
| C19 | C24 | C21 | CL26 | 178.7° | 180.0° |
| C24 | C21 | C25 | C20 | 0.3° | 0.0° |
| C24 | C21 | C25 | CL26 | 178.5° | 180.0° |
| C21 | C24 | C19 | H34 | 178.8° | 179.9° |
| C24 | C21 | C25 | H37 | 179.7° | 179.9° |
| C20 | C25 | C21 | H37 | 180.0° | 179.9° |
| C20 | C25 | C21 | CL26 | 178.8° | 180.0° |
| C21 | C25 | C20 | H35 | 178.9° | 180.0° |
| C25 | C21 | C24 | H36 | 179.7° | 180.0° |
| CL26 | C21 | C24 | H36 | 1.3° | 0.0° |
| CL26 | C21 | C25 | H37 | 1.2° | 0.1° |
| N18 | C27 | H40 | H38 | 120.0° | 119.9° |
| N18 | C27 | H40 | H39 | 120.0° | 120.0° |
| N18 | C27 | H38 | H39 | 120.0° | 120.0° |
| O22 | C28 | H43 | H41 | 120.0° | 120.0° |
| O22 | C28 | H43 | H42 | 120.0° | 120.0° |
| O22 | C28 | H41 | H42 | 120.0° | 120.1° |
| O23 | C29 | H46 | H45 | 120.0° | 120.0° |
| O23 | C29 | H46 | H44 | 120.0° | 120.0° |
| O23 | C29 | H45 | H44 | 120.0° | 120.0° |
| H34 | C19 | C24 | H36 | 1.2° | 0.0° |
| H35 | C20 | C25 | H37 | 1.1° | 0.1° |
| H40 | C27 | H38 | H39 | 120.0° | 120.1° |
| H40 | C27 | N18 | H33 | 0.0° | 120.0° |
| H38 | C27 | N18 | H33 | 120.0° | 0.0° |
| H39 | C27 | N18 | H33 | 120.0° | 120.0° |
| H43 | C28 | H41 | H42 | 120.0° | 120.0° |
| H1 | C8 | N9 | H2 | 1.0° | 60.9° |
| H30 | C8 | N9 | H2 | 118.4° | 61.0° |
| H46 | C29 | H45 | H44 | 120.0° | 120.0° |
