KBS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C12 | doub | 1.38Å | 1.52Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.32Å | Aromatic |
| C2 | O3 | sing | 1.36Å | 1.40Å | |
| C2 | C14 | doub | 1.39Å | 1.52Å | Aromatic |
| C2 | C11 | sing | 1.39Å | 1.32Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.53Å | Aromatic |
| C3 | C17 | sing | 1.47Å | 1.52Å | |
| C4 | C13 | sing | 1.39Å | 1.32Å | Aromatic |
| C4 | S2 | sing | 1.76Å | 1.83Å | |
| C5 | C10 | sing | 1.39Å | 1.32Å | Aromatic |
| C5 | C15 | doub | 1.39Å | 1.53Å | Aromatic |
| C5 | S2 | sing | 1.76Å | 1.83Å | |
| C6 | N1 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C9 | sing | 1.53Å | 1.52Å | |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | doub | 1.38Å | 1.53Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.71Å | |
| C12 | C19 | sing | 1.39Å | 1.31Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.81Å | |
| C13 | C19 | doub | 1.38Å | 1.52Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.31Å | Aromatic |
| C16 | O3 | sing | 1.43Å | 1.40Å | |
| C17 | O4 | doub | 1.22Å | 1.19Å | |
| O1 | S1 | doub | 1.42Å | 1.46Å | |
| O2 | S1 | doub | 1.42Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C17 | OXT | sing | 1.35Å | 1.46Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C1 | C3 | 120.6° | 120.0° |
| C1 | C12 | C19 | 119.9° | 120.3° |
| C1 | C12 | S1 | 119.8° | 119.8° |
| C12 | C1 | H1 | 119.7° | 120.0° |
| C1 | C3 | C4 | 120.1° | 119.5° |
| C1 | C3 | C17 | 116.1° | 120.2° |
| C3 | C1 | H1 | 119.7° | 120.0° |
| O3 | C2 | C14 | 119.3° | 120.0° |
| O3 | C2 | C11 | 121.1° | 120.0° |
| C2 | O3 | C16 | 114.2° | 117.0° |
| C14 | C2 | C11 | 119.6° | 120.0° |
| C2 | C14 | C15 | 120.1° | 120.0° |
| C2 | C14 | H17 | 120.0° | 120.0° |
| C2 | C11 | C10 | 120.3° | 120.1° |
| C2 | C11 | H13 | 119.9° | 120.0° |
| C4 | C3 | C17 | 123.8° | 120.3° |
| C3 | C4 | C13 | 118.5° | 119.7° |
| C3 | C4 | S2 | 122.4° | 120.2° |
| C3 | C17 | O4 | 121.6° | 119.9° |
| C3 | C17 | OXT | 115.7° | 120.0° |
| C13 | C4 | S2 | 119.1° | 120.2° |
| C4 | C13 | C19 | 121.2° | 120.0° |
| C4 | C13 | H16 | 119.4° | 120.0° |
| C4 | S2 | C5 | 107.9° | 103.0° |
| C10 | C5 | C15 | 119.1° | 120.0° |
| C10 | C5 | S2 | 121.0° | 120.0° |
| C5 | C10 | C11 | 120.2° | 119.9° |
| C5 | C10 | H12 | 119.9° | 120.0° |
| C15 | C5 | S2 | 119.9° | 120.0° |
| C5 | C15 | C14 | 120.8° | 120.0° |
| C5 | C15 | H18 | 119.6° | 120.1° |
| C6 | N1 | C7 | 120.3° | 120.0° |
| C6 | N1 | S1 | 116.4° | 120.0° |
| N1 | C6 | H2 | 109.5° | 109.5° |
| N1 | C6 | H3 | 109.4° | 109.4° |
| N1 | C6 | H4 | 109.4° | 109.5° |
| C8 | C7 | C9 | 109.5° | 109.5° |
| C8 | C7 | N1 | 110.8° | 109.5° |
| C8 | C7 | H5 | 108.6° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C9 | C7 | N1 | 109.7° | 109.4° |
| C9 | C7 | H5 | 108.7° | 109.4° |
| C7 | C9 | H9 | 109.5° | 109.5° |
| C7 | C9 | H10 | 109.4° | 109.5° |
| C7 | C9 | H11 | 109.5° | 109.5° |
| C7 | N1 | S1 | 117.6° | 120.0° |
| N1 | C7 | H5 | 109.5° | 109.5° |
| C11 | C10 | H12 | 119.9° | 120.1° |
| C10 | C11 | H13 | 119.9° | 119.9° |
| N1 | S1 | C12 | 104.4° | 107.3° |
| N1 | S1 | O1 | 113.1° | 106.4° |
| N1 | S1 | O2 | 113.0° | 106.4° |
| C19 | C12 | S1 | 120.2° | 119.8° |
| C12 | C19 | C13 | 119.7° | 120.5° |
| C12 | C19 | H23 | 120.2° | 119.8° |
| C12 | S1 | O1 | 111.6° | 106.4° |
| C12 | S1 | O2 | 112.6° | 106.4° |
| C19 | C13 | H16 | 119.4° | 120.0° |
| C13 | C19 | H23 | 120.1° | 119.7° |
| C15 | C14 | H17 | 120.0° | 120.0° |
| C14 | C15 | H18 | 119.6° | 120.0° |
| O3 | C16 | H19 | 109.5° | 109.5° |
| O3 | C16 | H20 | 109.5° | 109.5° |
| O3 | C16 | H21 | 109.5° | 109.4° |
| O4 | C17 | OXT | 122.8° | 120.0° |
| O1 | S1 | O2 | 102.4° | 123.1° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H8 | 109.4° | 109.4° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H11 | 109.5° | 109.4° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| H19 | C16 | H21 | 109.5° | 109.4° |
| H20 | C16 | H21 | 109.4° | 109.5° |
| C17 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C1 | C3 | H1 | 180.0° | 179.7° |
| C12 | C1 | C3 | C4 | 0.4° | 0.0° |
| C12 | C1 | C3 | C17 | 179.8° | 180.0° |
| C1 | C12 | S1 | N1 | 98.6° | 90.0° |
| C1 | C12 | C19 | S1 | 178.3° | 180.0° |
| C1 | C12 | C19 | C13 | 0.8° | 0.0° |
| C1 | C12 | S1 | O1 | 23.9° | 23.6° |
| C1 | C12 | S1 | O2 | 138.5° | 156.4° |
| C1 | C12 | C19 | H23 | 179.2° | 180.0° |
| C1 | C3 | C4 | C17 | 179.7° | 180.0° |
| C1 | C3 | C4 | C13 | 0.0° | 0.0° |
| C1 | C3 | C4 | S2 | 179.6° | 180.0° |
| C3 | C1 | C12 | C19 | 0.9° | 0.0° |
| C3 | C1 | C12 | S1 | 179.2° | 179.9° |
| C1 | C3 | C17 | O4 | 153.7° | 179.9° |
| C1 | C3 | C17 | OXT | 24.8° | 0.0° |
| O3 | C2 | C14 | C11 | 179.9° | 179.7° |
| O3 | C2 | C11 | C10 | 179.9° | 180.0° |
| O3 | C2 | C14 | C15 | 179.8° | 180.0° |
| O3 | C2 | C11 | H13 | 0.0° | 0.0° |
| O3 | C2 | C14 | H17 | 0.2° | 0.0° |
| C2 | O3 | C16 | H19 | 180.0° | 180.0° |
| C2 | O3 | C16 | H20 | 60.0° | 60.0° |
| C2 | O3 | C16 | H21 | 60.0° | 60.1° |
| C2 | C14 | C15 | C5 | 0.4° | 0.0° |
| C14 | C2 | C11 | C10 | 0.0° | 0.3° |
| C2 | C14 | C15 | H17 | 180.0° | 180.0° |
| C14 | C2 | O3 | C16 | 58.0° | 180.0° |
| C14 | C2 | C11 | H13 | 180.0° | 179.7° |
| C2 | C14 | C15 | H18 | 179.6° | 179.8° |
| C2 | C11 | C10 | C5 | 0.1° | 0.1° |
| C2 | C11 | C10 | H13 | 180.0° | 180.0° |
| C11 | C2 | C14 | C15 | 0.3° | 0.3° |
| C11 | C2 | O3 | C16 | 121.9° | 0.3° |
| C2 | C11 | C10 | H12 | 179.9° | 179.7° |
| C11 | C2 | C14 | H17 | 179.7° | 179.7° |
| C3 | C4 | C13 | S2 | 179.7° | 180.0° |
| C3 | C4 | S2 | C5 | 167.9° | 174.6° |
| C3 | C4 | C13 | C19 | 0.1° | 0.0° |
| C4 | C3 | C17 | O4 | 26.1° | 0.0° |
| C4 | C3 | C1 | H1 | 179.6° | 179.7° |
| C3 | C4 | C13 | H16 | 180.0° | 180.0° |
| C4 | C3 | C17 | OXT | 155.4° | 180.0° |
| C17 | C3 | C4 | C13 | 179.7° | 180.0° |
| C17 | C3 | C4 | S2 | 0.6° | 0.0° |
| C3 | C17 | O4 | OXT | 178.4° | 180.0° |
| C17 | C3 | C1 | H1 | 0.2° | 0.3° |
| C3 | C17 | OXT | HXT | 178.5° | 180.0° |
| C13 | C4 | S2 | C5 | 11.7° | 5.5° |
| C4 | C13 | C19 | C12 | 0.4° | 0.0° |
| C4 | C13 | C19 | H16 | 180.0° | 180.0° |
| C4 | C13 | C19 | H23 | 179.6° | 180.0° |
| C4 | S2 | C5 | C10 | 137.7° | 94.9° |
| C4 | S2 | C5 | C15 | 41.7° | 84.9° |
| S2 | C4 | C13 | C19 | 179.6° | 180.0° |
| S2 | C4 | C13 | H16 | 0.4° | 0.0° |
| C10 | C5 | C15 | S2 | 179.5° | 179.8° |
| C5 | C10 | C11 | H12 | 180.0° | 179.8° |
| C10 | C5 | C15 | C14 | 0.3° | 0.2° |
| C5 | C10 | C11 | H13 | 179.9° | 179.9° |
| C10 | C5 | C15 | H18 | 179.8° | 180.0° |
| C15 | C5 | C10 | C11 | 0.0° | 0.2° |
| C5 | C15 | C14 | H18 | 180.0° | 179.8° |
| C15 | C5 | C10 | H12 | 180.0° | 180.0° |
| C5 | C15 | C14 | H17 | 179.6° | 179.9° |
| S2 | C5 | C10 | C11 | 179.5° | 180.0° |
| S2 | C5 | C15 | C14 | 179.2° | 180.0° |
| S2 | C5 | C10 | H12 | 0.5° | 0.2° |
| S2 | C5 | C15 | H18 | 0.7° | 0.2° |
| C6 | N1 | C7 | C8 | 42.4° | 59.9° |
| C6 | N1 | C7 | C9 | 78.6° | 60.1° |
| C6 | N1 | C7 | S1 | 152.2° | 179.9° |
| C6 | N1 | S1 | C12 | 56.8° | 89.9° |
| C6 | N1 | S1 | O1 | 64.8° | 156.5° |
| C6 | N1 | S1 | O2 | 179.5° | 23.7° |
| N1 | C6 | H2 | H3 | 120.0° | 120.0° |
| N1 | C6 | H2 | H4 | 120.0° | 120.1° |
| N1 | C6 | H3 | H4 | 120.0° | 120.0° |
| C6 | N1 | C7 | H5 | 162.2° | 180.0° |
| C8 | C7 | C9 | N1 | 121.8° | 120.0° |
| C8 | C7 | C9 | H5 | 118.5° | 120.0° |
| C8 | C7 | N1 | H5 | 119.8° | 120.1° |
| C8 | C7 | N1 | S1 | 109.8° | 119.9° |
| C7 | C8 | H6 | H7 | 120.0° | 120.0° |
| C7 | C8 | H6 | H8 | 120.0° | 120.0° |
| C7 | C8 | H7 | H8 | 120.0° | 120.0° |
| C8 | C7 | C9 | H9 | 180.0° | 180.0° |
| C8 | C7 | C9 | H10 | 60.0° | 60.0° |
| C8 | C7 | C9 | H11 | 60.0° | 60.0° |
| C9 | C7 | N1 | H5 | 119.2° | 119.9° |
| C9 | C7 | N1 | S1 | 129.2° | 120.1° |
| C9 | C7 | C8 | H6 | 180.0° | 60.0° |
| C9 | C7 | C8 | H7 | 60.0° | 180.0° |
| C9 | C7 | C8 | H8 | 60.0° | 60.0° |
| C7 | C9 | H9 | H10 | 120.0° | 120.0° |
| C7 | C9 | H9 | H11 | 120.0° | 120.0° |
| C7 | C9 | H10 | H11 | 120.0° | 120.0° |
| C7 | N1 | S1 | C12 | 96.5° | 89.9° |
| C7 | N1 | S1 | O1 | 141.9° | 23.7° |
| C7 | N1 | S1 | O2 | 26.2° | 156.5° |
| C7 | N1 | C6 | H2 | 180.0° | 90.0° |
| C7 | N1 | C6 | H3 | 60.0° | 150.1° |
| C7 | N1 | C6 | H4 | 60.0° | 30.1° |
| N1 | C7 | C8 | H6 | 58.8° | 179.9° |
| N1 | C7 | C8 | H7 | 178.8° | 60.0° |
| N1 | C7 | C8 | H8 | 61.2° | 60.0° |
| N1 | C7 | C9 | H9 | 58.2° | 59.9° |
| N1 | C7 | C9 | H10 | 61.8° | 180.0° |
| N1 | C7 | C9 | H11 | 178.2° | 60.0° |
| N1 | S1 | C12 | C19 | 79.7° | 90.0° |
| N1 | S1 | C12 | O1 | 122.5° | 113.6° |
| N1 | S1 | C12 | O2 | 122.9° | 113.6° |
| N1 | S1 | O1 | O2 | 121.9° | 122.9° |
| S1 | N1 | C6 | H2 | 27.5° | 89.9° |
| S1 | N1 | C6 | H3 | 92.5° | 30.1° |
| S1 | N1 | C6 | H4 | 147.5° | 150.0° |
| S1 | N1 | C7 | H5 | 10.0° | 0.2° |
| C12 | C19 | C13 | H23 | 180.0° | 180.0° |
| C19 | C12 | S1 | O1 | 157.8° | 156.4° |
| C19 | C12 | S1 | O2 | 43.2° | 23.5° |
| C19 | C12 | C1 | H1 | 179.1° | 179.7° |
| C12 | C19 | C13 | H16 | 179.6° | 180.0° |
| S1 | C12 | C19 | C13 | 179.2° | 180.0° |
| C12 | S1 | O1 | O2 | 120.7° | 123.0° |
| S1 | C12 | C1 | H1 | 0.8° | 0.3° |
| S1 | C12 | C19 | H23 | 0.9° | 0.0° |
| O3 | C16 | H19 | H20 | 120.0° | 120.0° |
| O3 | C16 | H19 | H21 | 120.0° | 119.9° |
| O3 | C16 | H20 | H21 | 120.0° | 120.0° |
| O4 | C17 | OXT | HXT | 0.0° | 0.0° |
| H2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H5 | C7 | C8 | H6 | 61.5° | 60.0° |
| H5 | C7 | C8 | H7 | 58.5° | 60.0° |
| H5 | C7 | C8 | H8 | 178.5° | 180.0° |
| H5 | C7 | C9 | H9 | 61.5° | 60.0° |
| H5 | C7 | C9 | H10 | 178.5° | 60.0° |
| H5 | C7 | C9 | H11 | 58.5° | 180.0° |
| H6 | C8 | H7 | H8 | 120.0° | 120.0° |
| H9 | C9 | H10 | H11 | 120.0° | 120.0° |
| H12 | C10 | C11 | H13 | 0.1° | 0.2° |
| H16 | C13 | C19 | H23 | 0.4° | 0.0° |
| H17 | C14 | C15 | H18 | 0.4° | 0.3° |
| H19 | C16 | H20 | H21 | 120.0° | 120.0° |
