JO6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C4 | doub | 1.36Å | 1.32Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.36Å | Aromatic |
| C2 | CL23 | sing | 1.74Å | 1.72Å | |
| C3 | N6 | sing | 1.36Å | 1.40Å | Aromatic |
| C3 | C22 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | CL24 | sing | 1.74Å | 1.73Å | |
| C5 | N6 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | N9 | doub | 1.33Å | 1.31Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.37Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | N9 | sing | 1.33Å | 1.36Å | Aromatic |
| C8 | C19 | sing | 1.51Å | 1.49Å | |
| N10 | C11 | doub | 1.28Å | 1.29Å | Aromatic |
| N10 | C13 | sing | 1.35Å | 1.38Å | Aromatic |
| C11 | S12 | sing | 1.71Å | 1.75Å | Aromatic |
| C11 | C18 | sing | 1.51Å | 1.49Å | |
| S12 | C14 | sing | 1.76Å | 1.72Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C15 | sing | 1.41Å | 1.38Å | Aromatic |
| C14 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C17 | doub | 1.37Å | 1.37Å | Aromatic |
| C16 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | CL21 | sing | 1.74Å | 1.73Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C15 | H26 | sing | 1.08Å | 1.08Å | |
| C16 | H27 | sing | 1.08Å | 1.08Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.08Å | 1.08Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C1 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 119.6° | 119.6° |
| C1 | C2 | C3 | 123.4° | 120.2° |
| C1 | C2 | CL23 | 114.4° | 119.9° |
| C2 | C1 | H25 | 120.2° | 120.2° |
| C1 | C4 | C5 | 119.8° | 119.3° |
| C1 | C4 | CL24 | 121.2° | 120.4° |
| C4 | C1 | H25 | 120.2° | 120.2° |
| C3 | C2 | CL23 | 122.3° | 119.9° |
| C2 | C3 | N6 | 116.3° | 120.6° |
| C2 | C3 | C22 | 127.8° | 119.7° |
| N6 | C3 | C22 | 115.7° | 119.7° |
| C3 | N6 | C5 | 121.6° | 120.6° |
| C3 | N6 | N7 | 126.7° | 133.2° |
| C3 | C22 | H34 | 109.5° | 109.5° |
| C3 | C22 | H35 | 109.5° | 109.4° |
| C3 | C22 | H33 | 109.4° | 109.5° |
| C5 | C4 | CL24 | 119.0° | 120.4° |
| C4 | C5 | N6 | 119.1° | 119.7° |
| C4 | C5 | N9 | 132.7° | 132.8° |
| N6 | C5 | N9 | 108.2° | 107.4° |
| C5 | N6 | N7 | 111.5° | 106.2° |
| C5 | N9 | C8 | 103.7° | 109.6° |
| N6 | N7 | C8 | 99.9° | 107.1° |
| N7 | C8 | N9 | 116.7° | 109.7° |
| N7 | C8 | C19 | 124.7° | 125.2° |
| N9 | C8 | C19 | 118.6° | 125.1° |
| C8 | C19 | C18 | 111.6° | 109.5° |
| C8 | C19 | H30 | 108.9° | 109.4° |
| C8 | C19 | H31 | 108.9° | 109.5° |
| C11 | N10 | C13 | 110.4° | 117.8° |
| N10 | C11 | S12 | 116.1° | 111.6° |
| N10 | C11 | C18 | 122.4° | 124.2° |
| N10 | C13 | C14 | 115.3° | 111.9° |
| N10 | C13 | C15 | 124.7° | 129.6° |
| S12 | C11 | C18 | 121.4° | 124.2° |
| C11 | S12 | C14 | 89.0° | 90.8° |
| C11 | C18 | C19 | 110.4° | 109.5° |
| C11 | C18 | H28 | 109.2° | 109.5° |
| C11 | C18 | H29 | 109.3° | 109.4° |
| S12 | C14 | C13 | 109.3° | 108.0° |
| S12 | C14 | C16 | 129.4° | 131.6° |
| C14 | C13 | C15 | 120.0° | 118.6° |
| C13 | C14 | C16 | 121.3° | 120.4° |
| C13 | C15 | C17 | 118.6° | 120.3° |
| C13 | C15 | H26 | 120.7° | 119.9° |
| C14 | C16 | C20 | 118.3° | 120.1° |
| C14 | C16 | H27 | 120.9° | 120.0° |
| C15 | C17 | C20 | 122.3° | 120.6° |
| C15 | C17 | CL21 | 117.8° | 119.7° |
| C17 | C15 | H26 | 120.7° | 119.9° |
| C16 | C20 | C17 | 119.5° | 120.0° |
| C20 | C16 | H27 | 120.9° | 119.9° |
| C16 | C20 | H32 | 120.2° | 120.0° |
| C20 | C17 | CL21 | 119.9° | 119.7° |
| C17 | C20 | H32 | 120.3° | 120.0° |
| C19 | C18 | H28 | 109.2° | 109.5° |
| C19 | C18 | H29 | 109.2° | 109.5° |
| C18 | C19 | H30 | 108.9° | 109.5° |
| C18 | C19 | H31 | 108.9° | 109.5° |
| H28 | C18 | H29 | 109.4° | 109.5° |
| H30 | C19 | H31 | 109.5° | 109.5° |
| H34 | C22 | H35 | 109.4° | 109.4° |
| H34 | C22 | H33 | 109.4° | 109.5° |
| H35 | C22 | H33 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H25 | 180.0° | 179.8° |
| C1 | C2 | C3 | CL23 | 180.0° | 179.9° |
| C1 | C2 | C3 | N6 | 1.1° | 0.1° |
| C1 | C2 | C3 | C22 | 175.4° | 180.0° |
| C2 | C1 | C4 | C5 | 1.3° | 0.0° |
| C2 | C1 | C4 | CL24 | 176.8° | 180.0° |
| C4 | C1 | C2 | C3 | 2.2° | 0.1° |
| C4 | C1 | C2 | CL23 | 177.8° | 180.0° |
| C1 | C4 | C5 | CL24 | 178.1° | 180.0° |
| C1 | C4 | C5 | N6 | 2.8° | 0.0° |
| C1 | C4 | C5 | N9 | 179.5° | 180.0° |
| C2 | C3 | N6 | C22 | 175.0° | 180.0° |
| C2 | C3 | N6 | C5 | 5.3° | 0.0° |
| C2 | C3 | N6 | N7 | 178.9° | 180.0° |
| C2 | C3 | C22 | H34 | 86.5° | 0.1° |
| C2 | C3 | C22 | H35 | 153.6° | 120.0° |
| C2 | C3 | C22 | H33 | 33.5° | 120.0° |
| C3 | C2 | C1 | H25 | 177.8° | 179.8° |
| CL23 | C2 | C3 | N6 | 178.9° | 180.0° |
| CL23 | C2 | C3 | C22 | 4.7° | 0.0° |
| CL23 | C2 | C1 | H25 | 2.2° | 0.2° |
| C3 | N6 | C5 | C4 | 6.2° | 0.0° |
| C3 | N6 | C5 | N7 | 174.5° | 180.0° |
| C3 | N6 | C5 | N9 | 175.5° | 180.0° |
| C3 | N6 | N7 | C8 | 176.0° | 180.0° |
| N6 | C3 | C22 | H34 | 87.8° | 180.0° |
| N6 | C3 | C22 | H35 | 32.2° | 60.0° |
| N6 | C3 | C22 | H33 | 152.2° | 59.9° |
| C22 | C3 | N6 | C5 | 179.7° | 180.0° |
| C22 | C3 | N6 | N7 | 6.1° | 0.0° |
| C3 | C22 | H34 | H35 | 120.0° | 120.0° |
| C3 | C22 | H34 | H33 | 120.0° | 120.1° |
| C3 | C22 | H35 | H33 | 120.0° | 120.0° |
| C4 | C5 | N6 | N9 | 178.3° | 180.0° |
| C4 | C5 | N6 | N7 | 179.3° | 180.0° |
| C4 | C5 | N9 | C8 | 177.7° | 180.0° |
| C5 | C4 | C1 | H25 | 178.7° | 179.8° |
| CL24 | C4 | C5 | N6 | 179.1° | 179.9° |
| CL24 | C4 | C5 | N9 | 1.4° | 0.0° |
| CL24 | C4 | C1 | H25 | 3.2° | 0.2° |
| C5 | N6 | N7 | C8 | 1.8° | 0.0° |
| N6 | C5 | N9 | C8 | 0.2° | 0.0° |
| N9 | C5 | N6 | N7 | 1.0° | 0.0° |
| C5 | N9 | C8 | N7 | 1.6° | 0.0° |
| C5 | N9 | C8 | C19 | 178.3° | 180.0° |
| N6 | N7 | C8 | N9 | 2.1° | 0.0° |
| N6 | N7 | C8 | C19 | 177.7° | 180.0° |
| N7 | C8 | N9 | C19 | 179.8° | 180.0° |
| N7 | C8 | C19 | C18 | 75.8° | 90.0° |
| N7 | C8 | C19 | H30 | 44.5° | 30.0° |
| N7 | C8 | C19 | H31 | 163.8° | 150.0° |
| N9 | C8 | C19 | C18 | 104.3° | 90.0° |
| N9 | C8 | C19 | H30 | 135.4° | 150.1° |
| N9 | C8 | C19 | H31 | 16.0° | 30.1° |
| C8 | C19 | C18 | C11 | 176.6° | 180.0° |
| C8 | C19 | C18 | H30 | 120.3° | 119.9° |
| C8 | C19 | C18 | H31 | 120.3° | 120.0° |
| C8 | C19 | C18 | H28 | 56.4° | 60.1° |
| C8 | C19 | C18 | H29 | 63.2° | 60.0° |
| C8 | C19 | H30 | H31 | 119.0° | 120.0° |
| N10 | C11 | S12 | C18 | 176.7° | 179.8° |
| N10 | C11 | S12 | C14 | 0.7° | 0.2° |
| C11 | N10 | C13 | C14 | 0.2° | 0.3° |
| C11 | N10 | C13 | C15 | 179.9° | 179.9° |
| N10 | C11 | C18 | C19 | 48.3° | 90.3° |
| N10 | C11 | C18 | H28 | 71.8° | 149.8° |
| N10 | C11 | C18 | H29 | 168.5° | 29.7° |
| C13 | N10 | C11 | S12 | 0.5° | 0.0° |
| C13 | N10 | C11 | C18 | 177.2° | 179.7° |
| N10 | C13 | C14 | S12 | 0.7° | 0.5° |
| N10 | C13 | C14 | C15 | 180.0° | 179.6° |
| N10 | C13 | C14 | C16 | 177.3° | 179.9° |
| N10 | C13 | C15 | C17 | 178.8° | 179.5° |
| N10 | C13 | C15 | H26 | 1.2° | 0.4° |
| C11 | S12 | C14 | C13 | 0.7° | 0.4° |
| C11 | S12 | C14 | C16 | 177.0° | 179.8° |
| S12 | C11 | C18 | C19 | 128.2° | 90.0° |
| S12 | C11 | C18 | H28 | 111.6° | 30.0° |
| S12 | C11 | C18 | H29 | 8.1° | 150.0° |
| C18 | C11 | S12 | C14 | 177.5° | 180.0° |
| C11 | C18 | C19 | H28 | 120.2° | 120.0° |
| C11 | C18 | C19 | H29 | 120.2° | 120.0° |
| C11 | C18 | H28 | H29 | 119.6° | 120.0° |
| C11 | C18 | C19 | H30 | 56.3° | 60.0° |
| C11 | C18 | C19 | H31 | 63.1° | 60.0° |
| S12 | C14 | C13 | C16 | 178.0° | 179.5° |
| S12 | C14 | C13 | C15 | 179.4° | 179.9° |
| S12 | C14 | C16 | C20 | 179.7° | 179.4° |
| S12 | C14 | C16 | H27 | 0.3° | 0.2° |
| C14 | C13 | C15 | C17 | 1.2° | 0.0° |
| C13 | C14 | C16 | C20 | 2.2° | 0.0° |
| C14 | C13 | C15 | H26 | 178.8° | 179.9° |
| C13 | C14 | C16 | H27 | 177.8° | 179.1° |
| C15 | C13 | C14 | C16 | 2.7° | 0.5° |
| C13 | C15 | C17 | H26 | 180.0° | 179.9° |
| C13 | C15 | C17 | C20 | 0.7° | 0.9° |
| C13 | C15 | C17 | CL21 | 177.5° | 180.0° |
| C14 | C16 | C20 | H27 | 180.0° | 179.2° |
| C14 | C16 | C20 | C17 | 0.4° | 0.9° |
| C14 | C16 | C20 | H32 | 179.6° | 179.1° |
| C15 | C17 | C20 | C16 | 1.1° | 1.4° |
| C15 | C17 | C20 | CL21 | 178.2° | 179.1° |
| C15 | C17 | C20 | H32 | 178.9° | 178.6° |
| C16 | C20 | C17 | H32 | 180.0° | 180.0° |
| C16 | C20 | C17 | CL21 | 177.1° | 179.5° |
| C20 | C17 | C15 | H26 | 179.3° | 179.2° |
| C17 | C20 | C16 | H27 | 179.7° | 180.0° |
| CL21 | C17 | C15 | H26 | 2.5° | 0.1° |
| CL21 | C17 | C20 | H32 | 2.9° | 0.4° |
| C19 | C18 | H28 | H29 | 119.5° | 120.1° |
| C18 | C19 | H30 | H31 | 119.0° | 120.1° |
| H27 | C16 | C20 | H32 | 0.3° | 0.0° |
| H28 | C18 | C19 | H30 | 63.9° | 180.0° |
| H28 | C18 | C19 | H31 | 176.8° | 59.9° |
| H29 | C18 | C19 | H30 | 176.5° | 59.9° |
| H29 | C18 | C19 | H31 | 57.1° | 180.0° |
| H34 | C22 | H35 | H33 | 120.0° | 120.0° |
