CJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N26 | S23 | sing | 1.66Å | 1.66Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| O25 | S23 | doub | 1.42Å | 1.42Å | |
| C21 | C19 | sing | 1.53Å | 1.52Å | |
| S23 | O24 | doub | 1.42Å | 1.42Å | |
| S23 | C3 | sing | 1.76Å | 1.77Å | |
| C19 | C15 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.34Å | 1.34Å | Aromatic |
| C3 | S4 | sing | 1.76Å | 1.76Å | Aromatic |
| C15 | N16 | sing | 1.35Å | 1.35Å | Aromatic |
| C15 | C14 | doub | 1.35Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N16 | N18 | sing | 1.40Å | 1.41Å | Aromatic |
| S4 | C5 | sing | 1.76Å | 1.76Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C5 | doub | 1.35Å | 1.35Å | Aromatic |
| N18 | C13 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.47Å | |
| C13 | N12 | sing | 1.40Å | 1.42Å | |
| N11 | C6 | doub | 1.33Å | 1.33Å | Aromatic |
| N11 | C10 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | N7 | sing | 1.33Å | 1.34Å | Aromatic |
| N12 | C10 | sing | 1.39Å | 1.41Å | |
| C10 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | CL22 | sing | 1.74Å | 1.74Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| N12 | H2 | sing | 0.97Å | 1.00Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| N16 | H10 | sing | 0.97Å | 1.00Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| N26 | H12 | sing | 0.97Å | 1.00Å | |
| N26 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N26 | S23 | O25 | 106.3° | 106.4° |
| N26 | S23 | O24 | 106.1° | 106.4° |
| N26 | S23 | C3 | 107.3° | 107.2° |
| S23 | N26 | H12 | 109.5° | 120.0° |
| S23 | N26 | H13 | 109.5° | 120.0° |
| C21 | C20 | C19 | 59.7° | 60.0° |
| C20 | C21 | C19 | 60.1° | 60.0° |
| C21 | C20 | H3 | 120.1° | 117.6° |
| C21 | C20 | H4 | 120.1° | 117.5° |
| C20 | C21 | H5 | 120.0° | 117.5° |
| C20 | C21 | H6 | 120.0° | 117.5° |
| C20 | C19 | C21 | 60.2° | 60.0° |
| C20 | C19 | C15 | 120.5° | 117.5° |
| C19 | C20 | H3 | 120.1° | 117.5° |
| C19 | C20 | H4 | 120.1° | 117.5° |
| C20 | C19 | H11 | 115.2° | 117.5° |
| O25 | S23 | O24 | 123.2° | 123.2° |
| O25 | S23 | C3 | 106.9° | 106.4° |
| C21 | C19 | C15 | 118.6° | 117.5° |
| C19 | C21 | H5 | 120.0° | 117.5° |
| C19 | C21 | H6 | 120.0° | 117.5° |
| C21 | C19 | H11 | 115.4° | 117.5° |
| O24 | S23 | C3 | 106.2° | 106.4° |
| S23 | C3 | C2 | 126.0° | 125.1° |
| S23 | C3 | S4 | 124.3° | 125.1° |
| C19 | C15 | N16 | 130.4° | 126.1° |
| C19 | C15 | C14 | 122.7° | 126.0° |
| C15 | C19 | H11 | 115.6° | 115.5° |
| C2 | C3 | S4 | 109.6° | 109.8° |
| C3 | C2 | C1 | 115.3° | 115.1° |
| C3 | C2 | H8 | 122.3° | 122.4° |
| C3 | S4 | C5 | 91.0° | 91.0° |
| N16 | C15 | C14 | 106.9° | 107.9° |
| C15 | N16 | N18 | 108.0° | 108.1° |
| C15 | N16 | H10 | 126.0° | 126.0° |
| C15 | C14 | C13 | 110.1° | 107.9° |
| C15 | C14 | H9 | 124.9° | 126.1° |
| C2 | C1 | C5 | 114.4° | 114.7° |
| C2 | C1 | H7 | 122.8° | 122.6° |
| C1 | C2 | H8 | 122.4° | 122.5° |
| N16 | N18 | C13 | 108.7° | 108.2° |
| N18 | N16 | H10 | 126.0° | 125.9° |
| S4 | C5 | C1 | 109.7° | 109.4° |
| S4 | C5 | C6 | 123.2° | 125.3° |
| C14 | C13 | N18 | 106.3° | 108.0° |
| C14 | C13 | N12 | 125.8° | 126.0° |
| C13 | C14 | H9 | 124.9° | 126.0° |
| C1 | C5 | C6 | 127.1° | 125.3° |
| C5 | C1 | H7 | 122.8° | 122.6° |
| N18 | C13 | N12 | 127.8° | 126.0° |
| C5 | C6 | N11 | 116.1° | 119.2° |
| C5 | C6 | N7 | 123.2° | 119.2° |
| C13 | N12 | C10 | 123.6° | 120.0° |
| C13 | N12 | H2 | 118.2° | 120.0° |
| C6 | N11 | C10 | 123.7° | 120.6° |
| N11 | C6 | N7 | 120.7° | 121.6° |
| N11 | C10 | N12 | 120.3° | 120.4° |
| N11 | C10 | C9 | 116.8° | 119.1° |
| C6 | N7 | C8 | 120.1° | 121.0° |
| N12 | C10 | C9 | 122.9° | 120.5° |
| C10 | N12 | H2 | 118.2° | 119.9° |
| C10 | C9 | C8 | 118.3° | 118.5° |
| C10 | C9 | CL22 | 122.1° | 120.7° |
| N7 | C8 | C9 | 120.3° | 119.3° |
| N7 | C8 | H1 | 119.8° | 120.4° |
| C8 | C9 | CL22 | 119.6° | 120.8° |
| C9 | C8 | H1 | 119.8° | 120.3° |
| H3 | C20 | H4 | 109.4° | 115.5° |
| H5 | C21 | H6 | 109.4° | 115.6° |
| H12 | N26 | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N26 | S23 | O25 | O24 | 122.5° | 123.0° |
| N26 | S23 | O25 | C3 | 114.3° | 114.1° |
| N26 | S23 | O24 | C3 | 113.9° | 114.1° |
| N26 | S23 | C3 | C2 | 121.5° | 90.0° |
| N26 | S23 | C3 | S4 | 58.5° | 89.7° |
| S23 | N26 | H12 | H13 | 120.0° | 179.9° |
| C21 | C20 | C19 | H3 | 109.4° | 107.6° |
| C21 | C20 | C19 | H4 | 109.4° | 107.5° |
| C20 | C21 | C19 | H5 | 109.5° | 107.5° |
| C20 | C21 | C19 | H6 | 109.5° | 107.5° |
| C21 | C20 | C19 | C15 | 107.7° | 107.5° |
| C21 | C20 | H3 | H4 | 144.9° | 145.7° |
| C20 | C21 | H5 | H6 | 144.7° | 145.7° |
| C21 | C20 | C19 | H11 | 106.0° | 107.5° |
| C20 | C19 | C15 | H11 | 146.2° | 145.6° |
| C20 | C19 | C15 | N16 | 25.0° | 35.1° |
| C20 | C19 | C15 | C14 | 156.6° | 145.0° |
| C19 | C20 | H3 | H4 | 144.9° | 145.6° |
| O25 | S23 | O24 | C3 | 123.5° | 122.9° |
| O25 | S23 | C3 | C2 | 7.9° | 23.5° |
| O25 | S23 | C3 | S4 | 172.2° | 156.7° |
| O25 | S23 | N26 | H12 | 180.0° | 66.4° |
| O25 | S23 | N26 | H13 | 60.0° | 113.5° |
| C21 | C19 | C15 | H11 | 143.4° | 145.7° |
| C21 | C19 | C15 | N16 | 45.4° | 33.6° |
| C21 | C19 | C15 | C14 | 133.0° | 146.4° |
| C19 | C21 | H5 | H6 | 144.7° | 145.6° |
| O24 | S23 | C3 | C2 | 125.3° | 156.5° |
| O24 | S23 | C3 | S4 | 54.6° | 23.8° |
| O24 | S23 | N26 | H12 | 47.3° | 66.5° |
| O24 | S23 | N26 | H13 | 72.7° | 113.6° |
| S23 | C3 | C2 | S4 | 180.0° | 179.8° |
| S23 | C3 | C2 | C1 | 180.0° | 179.9° |
| S23 | C3 | S4 | C5 | 179.8° | 179.9° |
| S23 | C3 | C2 | H8 | 0.1° | 0.1° |
| C3 | S23 | N26 | H12 | 65.9° | 180.0° |
| C3 | S23 | N26 | H13 | 174.1° | 0.1° |
| C19 | C15 | N16 | C14 | 178.6° | 179.9° |
| C19 | C15 | N16 | N18 | 179.6° | 180.0° |
| C19 | C15 | C14 | C13 | 179.9° | 179.8° |
| C15 | C19 | C20 | H3 | 1.7° | 0.0° |
| C15 | C19 | C20 | H4 | 143.0° | 145.0° |
| C15 | C19 | C21 | H5 | 139.8° | 145.0° |
| C15 | C19 | C21 | H6 | 1.2° | 0.0° |
| C19 | C15 | C14 | H9 | 0.1° | 0.2° |
| C19 | C15 | N16 | H10 | 0.4° | 0.0° |
| C3 | C2 | C1 | H8 | 180.0° | 179.9° |
| C2 | C3 | S4 | C5 | 0.2° | 0.4° |
| C3 | C2 | C1 | C5 | 0.4° | 0.1° |
| C3 | C2 | C1 | H7 | 179.6° | 180.0° |
| S4 | C3 | C2 | C1 | 0.1° | 0.3° |
| C3 | S4 | C5 | C1 | 0.4° | 0.3° |
| C3 | S4 | C5 | C6 | 179.3° | 180.0° |
| S4 | C3 | C2 | H8 | 179.9° | 179.8° |
| C15 | N16 | N18 | H10 | 180.0° | 180.0° |
| N16 | C15 | C14 | C13 | 1.4° | 0.1° |
| C15 | N16 | N18 | C13 | 0.3° | 0.1° |
| N16 | C15 | C14 | H9 | 178.6° | 179.8° |
| N16 | C15 | C19 | H11 | 171.2° | 179.3° |
| C14 | C15 | N16 | N18 | 1.0° | 0.0° |
| C15 | C14 | C13 | H9 | 180.0° | 180.0° |
| C15 | C14 | C13 | N18 | 1.2° | 0.2° |
| C15 | C14 | C13 | N12 | 179.1° | 180.0° |
| C14 | C15 | N16 | H10 | 179.0° | 179.9° |
| C14 | C15 | C19 | H11 | 10.4° | 0.6° |
| C2 | C1 | C5 | S4 | 0.5° | 0.2° |
| C2 | C1 | C5 | H7 | 180.0° | 179.9° |
| C2 | C1 | C5 | C6 | 179.4° | 179.9° |
| N16 | N18 | C13 | C14 | 0.5° | 0.2° |
| N16 | N18 | C13 | N12 | 179.8° | 180.0° |
| S4 | C5 | C1 | C6 | 178.8° | 179.7° |
| S4 | C5 | C6 | N11 | 42.0° | 0.6° |
| S4 | C5 | C6 | N7 | 137.2° | 179.7° |
| S4 | C5 | C1 | H7 | 179.4° | 179.7° |
| C14 | C13 | N18 | N12 | 179.7° | 179.8° |
| C14 | C13 | N12 | C10 | 34.6° | 0.1° |
| C14 | C13 | N12 | H2 | 145.4° | 180.0° |
| C1 | C5 | C6 | N11 | 136.7° | 179.7° |
| C1 | C5 | C6 | N7 | 44.1° | 0.0° |
| C5 | C1 | C2 | H8 | 179.6° | 179.9° |
| N18 | C13 | N12 | C10 | 145.7° | 179.7° |
| N18 | C13 | N12 | H2 | 34.3° | 0.3° |
| N18 | C13 | C14 | H9 | 178.8° | 179.8° |
| C13 | N18 | N16 | H10 | 179.7° | 179.8° |
| C5 | C6 | N11 | N7 | 179.3° | 179.7° |
| C5 | C6 | N11 | C10 | 179.1° | 180.0° |
| C5 | C6 | N7 | C8 | 179.5° | 179.9° |
| C6 | C5 | C1 | H7 | 0.6° | 0.0° |
| C13 | N12 | C10 | N11 | 7.1° | 0.3° |
| C13 | N12 | C10 | H2 | 180.0° | 180.0° |
| C13 | N12 | C10 | C9 | 172.0° | 180.0° |
| N12 | C13 | C14 | H9 | 0.9° | 0.0° |
| C6 | N11 | C10 | N12 | 179.9° | 179.7° |
| C6 | N11 | C10 | C9 | 0.6° | 0.0° |
| N11 | C6 | N7 | C8 | 0.2° | 0.2° |
| C10 | N11 | C6 | N7 | 0.2° | 0.3° |
| N11 | C10 | N12 | C9 | 179.2° | 179.7° |
| N11 | C10 | C9 | C8 | 0.6° | 0.3° |
| N11 | C10 | C9 | CL22 | 179.6° | 179.8° |
| N11 | C10 | N12 | H2 | 172.8° | 179.7° |
| C6 | N7 | C8 | C9 | 0.2° | 0.1° |
| C6 | N7 | C8 | H1 | 179.8° | 180.0° |
| N12 | C10 | C9 | C8 | 179.8° | 180.0° |
| N12 | C10 | C9 | CL22 | 0.4° | 0.0° |
| C10 | C9 | C8 | N7 | 0.2° | 0.3° |
| C10 | C9 | C8 | CL22 | 179.8° | 180.0° |
| C10 | C9 | C8 | H1 | 179.8° | 179.8° |
| C9 | C10 | N12 | H2 | 8.0° | 0.0° |
| N7 | C8 | C9 | H1 | 180.0° | 179.9° |
| N7 | C8 | C9 | CL22 | 180.0° | 179.7° |
| CL22 | C9 | C8 | H1 | 0.0° | 0.2° |
| H3 | C20 | C21 | H5 | 141.1° | 145.0° |
| H3 | C20 | C21 | H6 | 0.1° | 0.0° |
| H3 | C20 | C19 | H11 | 144.6° | 144.9° |
| H4 | C20 | C21 | H5 | 0.1° | 0.0° |
| H4 | C20 | C21 | H6 | 141.1° | 145.0° |
| H4 | C20 | C19 | H11 | 3.4° | 0.0° |
| H5 | C21 | C19 | H11 | 3.7° | 0.0° |
| H6 | C21 | C19 | H11 | 144.7° | 145.0° |
| H7 | C1 | C2 | H8 | 0.5° | 0.1° |
