KLJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C8 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| N1 | C11 | sing | 1.47Å | 1.45Å | |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| S1 | C8 | sing | 1.81Å | 1.64Å | |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| N2 | O4 | sing | 1.42Å | 1.38Å | |
| O2 | C10 | doub | 1.21Å | 1.24Å | |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O3 | S1 | doub | 1.42Å | 1.42Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | O1 | sing | 1.36Å | 1.40Å | |
| C5 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| O5 | S1 | doub | 1.42Å | 1.43Å | |
| C6 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | O1 | sing | 1.43Å | 1.42Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C10 | N2 | sing | 1.35Å | 1.33Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| O4 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C1 | C2 | 129.5° | 109.5° |
| C8 | C1 | H1 | 103.3° | 109.5° |
| C8 | C1 | H1A | 103.3° | 109.5° |
| C1 | C8 | S1 | 95.1° | 109.4° |
| C1 | C8 | H8 | 114.6° | 109.5° |
| C1 | C8 | H8A | 114.6° | 109.5° |
| C2 | C1 | H1 | 103.3° | 109.4° |
| C2 | C1 | H1A | 103.3° | 109.5° |
| C1 | C2 | C3 | 126.5° | 119.9° |
| C1 | C2 | C6 | 112.0° | 120.0° |
| H1 | C1 | H1A | 114.9° | 109.5° |
| C11 | N1 | S1 | 127.9° | 119.9° |
| C11 | N1 | HN1 | 103.8° | 120.1° |
| N1 | C11 | C10 | 110.9° | 109.4° |
| N1 | C11 | H11 | 109.0° | 109.5° |
| N1 | C11 | H11A | 109.0° | 109.5° |
| S1 | N1 | HN1 | 103.7° | 120.0° |
| N1 | S1 | C8 | 120.3° | 104.4° |
| N1 | S1 | O3 | 107.4° | 104.2° |
| N1 | S1 | O5 | 103.7° | 104.3° |
| C8 | S1 | O3 | 113.7° | 110.5° |
| C8 | S1 | O5 | 101.2° | 110.6° |
| S1 | C8 | H8 | 114.6° | 109.5° |
| S1 | C8 | H8A | 114.6° | 109.4° |
| C2 | C3 | C4 | 118.0° | 120.0° |
| C2 | C3 | H3 | 121.0° | 120.0° |
| C3 | C2 | C6 | 121.2° | 120.1° |
| O4 | N2 | C10 | 117.9° | 120.0° |
| O4 | N2 | H15 | 121.0° | 120.0° |
| N2 | O4 | H16 | 109.5° | 114.0° |
| O2 | C10 | N2 | 124.4° | 120.0° |
| O2 | C10 | C11 | 120.8° | 120.0° |
| C4 | C3 | H3 | 121.0° | 120.0° |
| C3 | C4 | H4 | 119.4° | 120.0° |
| C3 | C4 | C5 | 121.2° | 120.0° |
| O3 | S1 | O5 | 109.4° | 121.1° |
| H4 | C4 | C5 | 119.4° | 120.0° |
| O1 | C5 | C4 | 119.7° | 120.1° |
| O1 | C5 | C7 | 120.2° | 120.1° |
| C5 | O1 | C9 | 124.0° | 117.0° |
| C4 | C5 | C7 | 120.1° | 119.8° |
| C2 | C6 | C7 | 122.4° | 120.1° |
| C2 | C6 | H6 | 118.8° | 120.0° |
| C7 | C6 | H6 | 118.8° | 120.0° |
| C6 | C7 | C5 | 116.9° | 120.0° |
| C6 | C7 | H7 | 121.5° | 120.0° |
| C5 | C7 | H7 | 121.5° | 120.0° |
| H8 | C8 | H8A | 103.9° | 109.5° |
| O1 | C9 | H9 | 109.5° | 109.5° |
| O1 | C9 | H9A | 109.5° | 109.5° |
| O1 | C9 | H9B | 109.5° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.4° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.4° | 109.4° |
| N2 | C10 | C11 | 114.8° | 120.0° |
| C10 | N2 | H15 | 121.0° | 120.0° |
| C10 | C11 | H11 | 109.0° | 109.5° |
| C10 | C11 | H11A | 109.0° | 109.5° |
| H11 | C11 | H11A | 109.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C1 | C2 | H1 | 120.0° | 120.0° |
| C8 | C1 | C2 | H1A | 120.0° | 120.0° |
| C8 | C1 | H1 | H1A | 111.7° | 120.1° |
| C1 | C8 | S1 | N1 | 83.5° | 180.0° |
| C1 | C8 | S1 | H8 | 120.0° | 120.0° |
| C1 | C8 | S1 | H8A | 120.0° | 120.0° |
| C8 | C1 | C2 | C3 | 23.7° | 90.0° |
| C1 | C8 | S1 | O3 | 146.9° | 68.4° |
| C1 | C8 | S1 | O5 | 29.8° | 68.4° |
| C8 | C1 | C2 | C6 | 163.1° | 90.3° |
| C1 | C8 | H8 | H8A | 125.7° | 120.1° |
| C2 | C1 | H1 | H1A | 111.7° | 119.9° |
| C2 | C1 | C8 | S1 | 135.2° | 180.0° |
| C1 | C2 | C3 | C6 | 172.7° | 179.8° |
| C1 | C2 | C3 | C4 | 176.6° | 180.0° |
| C1 | C2 | C3 | H3 | 3.4° | 0.0° |
| C1 | C2 | C6 | C7 | 176.4° | 179.7° |
| C1 | C2 | C6 | H6 | 3.6° | 0.0° |
| C2 | C1 | C8 | H8 | 15.2° | 60.0° |
| C2 | C1 | C8 | H8A | 104.8° | 60.0° |
| H1 | C1 | C8 | S1 | 15.2° | 60.0° |
| H1 | C1 | C2 | C3 | 143.6° | 150.0° |
| H1 | C1 | C2 | C6 | 43.1° | 29.8° |
| H1 | C1 | C8 | H8 | 104.8° | 180.0° |
| H1 | C1 | C8 | H8A | 135.2° | 59.9° |
| H1A | C1 | C8 | S1 | 104.8° | 60.0° |
| H1A | C1 | C2 | C3 | 96.3° | 30.1° |
| H1A | C1 | C2 | C6 | 76.9° | 149.7° |
| H1A | C1 | C8 | H8 | 135.2° | 60.0° |
| H1A | C1 | C8 | H8A | 15.2° | 180.0° |
| C11 | N1 | S1 | HN1 | 120.0° | 180.0° |
| C11 | N1 | S1 | C8 | 34.3° | 65.0° |
| N1 | C11 | C10 | O2 | 41.6° | 0.0° |
| C11 | N1 | S1 | O3 | 98.0° | 179.0° |
| C11 | N1 | S1 | O5 | 146.2° | 51.1° |
| N1 | C11 | C10 | N2 | 137.5° | 180.0° |
| N1 | C11 | C10 | H11 | 120.0° | 119.9° |
| N1 | C11 | C10 | H11A | 120.0° | 120.0° |
| N1 | C11 | H11 | H11A | 119.4° | 120.1° |
| N1 | S1 | C8 | O3 | 129.6° | 111.6° |
| N1 | S1 | C8 | O5 | 113.3° | 111.6° |
| N1 | S1 | O3 | O5 | 112.0° | 116.7° |
| N1 | S1 | C8 | H8 | 156.5° | 60.0° |
| N1 | S1 | C8 | H8A | 36.5° | 60.0° |
| S1 | N1 | C11 | C10 | 87.2° | 165.0° |
| S1 | N1 | C11 | H11 | 152.8° | 75.0° |
| S1 | N1 | C11 | H11A | 32.8° | 45.1° |
| HN1 | N1 | S1 | C8 | 154.3° | 115.0° |
| HN1 | N1 | S1 | O3 | 22.0° | 1.1° |
| HN1 | N1 | S1 | O5 | 93.8° | 129.0° |
| HN1 | N1 | C11 | C10 | 152.8° | 15.0° |
| HN1 | N1 | C11 | H11 | 32.8° | 104.9° |
| HN1 | N1 | C11 | H11A | 87.2° | 135.0° |
| C8 | S1 | O3 | O5 | 112.3° | 131.6° |
| S1 | C8 | H8 | H8A | 125.8° | 119.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 176.4° | 180.0° |
| C2 | C3 | C4 | C5 | 3.6° | 0.0° |
| C3 | C2 | C6 | C7 | 2.7° | 0.5° |
| C3 | C2 | C6 | H6 | 177.3° | 179.8° |
| O4 | N2 | C10 | O2 | 22.0° | 0.0° |
| O4 | N2 | C10 | H15 | 180.0° | 179.9° |
| O4 | N2 | C10 | C11 | 157.0° | 180.0° |
| O2 | C10 | N2 | C11 | 179.0° | 180.0° |
| O2 | C10 | C11 | H11 | 78.4° | 120.0° |
| O2 | C10 | C11 | H11A | 161.6° | 120.0° |
| O2 | C10 | N2 | H15 | 158.0° | 180.0° |
| C3 | C4 | H4 | C5 | 180.0° | 180.0° |
| C3 | C4 | C5 | O1 | 178.2° | 180.0° |
| C4 | C3 | C2 | C6 | 3.9° | 0.3° |
| C3 | C4 | C5 | C7 | 2.1° | 0.0° |
| H3 | C3 | C4 | H4 | 3.6° | 0.0° |
| H3 | C3 | C4 | C5 | 176.4° | 180.0° |
| H3 | C3 | C2 | C6 | 176.1° | 179.7° |
| O3 | S1 | C8 | H8 | 26.9° | 51.6° |
| O3 | S1 | C8 | H8A | 93.1° | 171.6° |
| H4 | C4 | C5 | O1 | 1.8° | 0.0° |
| H4 | C4 | C5 | C7 | 177.9° | 180.0° |
| O1 | C5 | C4 | C7 | 179.8° | 180.0° |
| O1 | C5 | C7 | C6 | 179.5° | 179.7° |
| O1 | C5 | C7 | H7 | 0.5° | 0.3° |
| C5 | O1 | C9 | H9 | 180.0° | 180.0° |
| C5 | O1 | C9 | H9A | 60.0° | 60.0° |
| C5 | O1 | C9 | H9B | 60.0° | 60.0° |
| C4 | C5 | C7 | C6 | 0.7° | 0.3° |
| C4 | C5 | C7 | H7 | 179.3° | 179.7° |
| C4 | C5 | O1 | C9 | 173.7° | 180.0° |
| O5 | S1 | C8 | H8 | 90.2° | 171.6° |
| O5 | S1 | C8 | H8A | 149.8° | 51.6° |
| C2 | C6 | C7 | H6 | 180.0° | 179.7° |
| C2 | C6 | C7 | C5 | 1.0° | 0.5° |
| C2 | C6 | C7 | H7 | 179.0° | 180.0° |
| C6 | C7 | C5 | H7 | 180.0° | 179.5° |
| H6 | C6 | C7 | C5 | 179.0° | 179.8° |
| H6 | C6 | C7 | H7 | 1.1° | 0.3° |
| C7 | C5 | O1 | C9 | 6.1° | 0.0° |
| O1 | C9 | H9 | H9A | 120.0° | 120.0° |
| O1 | C9 | H9 | H9B | 120.0° | 120.0° |
| O1 | C9 | H9A | H9B | 120.0° | 120.0° |
| H9 | C9 | H9A | H9B | 120.0° | 119.9° |
| N2 | C10 | C11 | H11 | 102.5° | 60.1° |
| N2 | C10 | C11 | H11A | 17.5° | 60.0° |
| C10 | N2 | O4 | H16 | 9.7° | 180.0° |
| C10 | C11 | H11 | H11A | 119.4° | 120.0° |
| C11 | C10 | N2 | H15 | 23.0° | 0.0° |
| H15 | N2 | O4 | H16 | 170.3° | 0.1° |
