OQJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.49Å | |
| C14 | O3 | doub | 1.21Å | 1.23Å | |
| C14 | N4 | sing | 1.35Å | 1.39Å | |
| N4 | C13 | sing | 1.38Å | 1.33Å | |
| C13 | S1 | sing | 1.76Å | 1.76Å | Aromatic |
| C13 | N3 | doub | 1.29Å | 1.30Å | Aromatic |
| S1 | C21 | sing | 1.76Å | 1.77Å | Aromatic |
| N3 | C12 | sing | 1.35Å | 1.40Å | Aromatic |
| C12 | C21 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C22 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | N2 | sing | 1.40Å | 1.43Å | |
| O2 | C8 | doub | 1.22Å | 1.24Å | |
| N2 | C8 | sing | 1.35Å | 1.39Å | |
| C8 | N1 | sing | 1.35Å | 1.38Å | |
| N1 | C7 | sing | 1.40Å | 1.42Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| CL1 | C5 | sing | 1.74Å | 1.73Å | |
| C7 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.44Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 120.1° | 120.4° |
| C18 | C19 | C20 | 120.5° | 120.1° |
| C19 | C18 | H16 | 119.9° | 119.8° |
| C18 | C19 | H17 | 119.7° | 120.0° |
| C18 | C17 | C16 | 119.7° | 120.1° |
| C18 | C17 | H15 | 120.1° | 120.0° |
| C17 | C18 | H16 | 120.0° | 119.9° |
| C19 | C20 | C15 | 119.7° | 119.8° |
| C20 | C19 | H17 | 119.7° | 119.9° |
| C19 | C20 | H18 | 120.1° | 120.1° |
| C17 | C16 | C15 | 120.5° | 119.9° |
| C17 | C16 | H14 | 119.8° | 120.0° |
| C16 | C17 | H15 | 120.2° | 119.9° |
| C20 | C15 | C16 | 119.4° | 119.7° |
| C20 | C15 | C14 | 119.6° | 120.1° |
| C15 | C20 | H18 | 120.1° | 120.1° |
| C16 | C15 | C14 | 121.0° | 120.2° |
| C15 | C16 | H14 | 119.8° | 120.0° |
| C15 | C14 | O3 | 122.0° | 120.0° |
| C15 | C14 | N4 | 118.6° | 120.0° |
| O3 | C14 | N4 | 119.3° | 120.0° |
| C14 | N4 | C13 | 120.0° | 120.0° |
| C14 | N4 | H13 | 120.0° | 120.0° |
| N4 | C13 | S1 | 120.5° | 124.8° |
| N4 | C13 | N3 | 121.3° | 124.8° |
| C13 | N4 | H13 | 120.0° | 120.0° |
| S1 | C13 | N3 | 118.1° | 110.4° |
| C13 | S1 | C21 | 85.5° | 90.5° |
| C13 | N3 | C12 | 108.0° | 117.9° |
| S1 | C21 | C12 | 110.6° | 108.4° |
| S1 | C21 | C22 | 128.5° | 131.2° |
| N3 | C12 | C21 | 114.0° | 112.9° |
| N3 | C12 | C11 | 125.5° | 128.7° |
| C21 | C12 | C11 | 120.4° | 118.4° |
| C12 | C21 | C22 | 120.6° | 120.4° |
| C12 | C11 | C10 | 118.6° | 120.7° |
| C12 | C11 | H3 | 120.7° | 119.7° |
| C21 | C22 | C9 | 118.7° | 119.9° |
| C21 | C22 | H19 | 120.6° | 120.0° |
| C11 | C10 | C9 | 121.2° | 120.7° |
| C10 | C11 | H3 | 120.7° | 119.7° |
| C11 | C10 | H4 | 119.4° | 119.7° |
| C22 | C9 | C10 | 120.1° | 119.8° |
| C22 | C9 | N2 | 117.9° | 120.1° |
| C9 | C22 | H19 | 120.7° | 120.0° |
| C10 | C9 | N2 | 121.8° | 120.1° |
| C9 | C10 | H4 | 119.4° | 119.6° |
| C9 | N2 | C8 | 129.9° | 120.0° |
| C9 | N2 | H7 | 115.1° | 120.0° |
| O2 | C8 | N2 | 125.2° | 120.0° |
| O2 | C8 | N1 | 123.8° | 120.0° |
| N2 | C8 | N1 | 111.0° | 120.0° |
| C8 | N2 | H7 | 115.0° | 120.0° |
| C8 | N1 | C7 | 128.8° | 120.0° |
| C8 | N1 | H6 | 115.6° | 120.0° |
| N1 | C7 | C6 | 118.6° | 120.1° |
| N1 | C7 | C2 | 121.5° | 120.1° |
| C7 | N1 | H6 | 115.6° | 120.0° |
| C7 | C6 | C5 | 119.3° | 119.9° |
| C6 | C7 | C2 | 119.9° | 119.8° |
| C7 | C6 | H2 | 120.3° | 120.0° |
| C6 | C5 | CL1 | 118.0° | 119.9° |
| C6 | C5 | C4 | 122.1° | 120.2° |
| C5 | C6 | H2 | 120.4° | 120.1° |
| CL1 | C5 | C4 | 119.7° | 119.9° |
| C7 | C2 | O1 | 115.9° | 120.0° |
| C7 | C2 | C3 | 119.4° | 119.9° |
| C5 | C4 | C3 | 119.2° | 120.2° |
| C5 | C4 | H1 | 120.4° | 120.0° |
| O1 | C2 | C3 | 124.7° | 120.1° |
| C2 | O1 | C1 | 119.7° | 117.0° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C2 | C3 | H8 | 120.0° | 120.0° |
| C3 | C4 | H1 | 120.4° | 119.9° |
| C4 | C3 | H8 | 120.0° | 120.0° |
| O1 | C1 | H10 | 109.5° | 109.5° |
| O1 | C1 | H11 | 109.5° | 109.5° |
| O1 | C1 | H12 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.4° | 109.4° |
| H10 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H16 | 180.0° | 179.7° |
| C18 | C19 | C20 | H17 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 3.7° | 0.0° |
| C18 | C19 | C20 | C15 | 2.4° | 0.5° |
| C19 | C18 | C17 | H15 | 176.3° | 180.0° |
| C18 | C19 | C20 | H18 | 177.6° | 180.0° |
| C17 | C18 | C19 | C20 | 3.4° | 0.3° |
| C18 | C17 | C16 | H15 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 3.1° | 0.0° |
| C18 | C17 | C16 | H14 | 177.0° | 180.0° |
| C17 | C18 | C19 | H17 | 176.6° | 180.0° |
| C19 | C20 | C15 | H18 | 180.0° | 179.4° |
| C19 | C20 | C15 | C16 | 1.8° | 0.6° |
| C19 | C20 | C15 | C14 | 179.7° | 179.8° |
| C20 | C19 | C18 | H16 | 176.6° | 180.0° |
| C17 | C16 | C15 | C20 | 2.1° | 0.3° |
| C17 | C16 | C15 | H14 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 179.4° | 180.0° |
| C16 | C17 | C18 | H16 | 176.3° | 179.7° |
| C20 | C15 | C16 | C14 | 178.5° | 179.6° |
| C20 | C15 | C14 | O3 | 28.5° | 179.7° |
| C20 | C15 | C14 | N4 | 151.8° | 0.3° |
| C20 | C15 | C16 | H14 | 177.9° | 179.7° |
| C15 | C20 | C19 | H17 | 177.6° | 179.7° |
| C16 | C15 | C14 | O3 | 150.0° | 0.1° |
| C16 | C15 | C14 | N4 | 29.6° | 180.0° |
| C15 | C16 | C17 | H15 | 177.0° | 180.0° |
| C16 | C15 | C20 | H18 | 178.2° | 180.0° |
| C15 | C14 | O3 | N4 | 179.7° | 180.0° |
| C15 | C14 | N4 | C13 | 179.2° | 180.0° |
| C15 | C14 | N4 | H13 | 0.8° | 0.0° |
| C14 | C15 | C16 | H14 | 0.6° | 0.1° |
| C14 | C15 | C20 | H18 | 0.3° | 0.4° |
| O3 | C14 | N4 | C13 | 0.5° | 0.0° |
| O3 | C14 | N4 | H13 | 179.5° | 180.0° |
| C14 | N4 | C13 | H13 | 180.0° | 180.0° |
| C14 | N4 | C13 | S1 | 35.5° | 180.0° |
| C14 | N4 | C13 | N3 | 147.5° | 0.1° |
| N4 | C13 | S1 | N3 | 177.1° | 179.9° |
| N4 | C13 | S1 | C21 | 159.6° | 179.9° |
| N4 | C13 | N3 | C12 | 155.3° | 180.0° |
| S1 | C13 | N3 | C12 | 21.8° | 0.1° |
| C13 | S1 | C21 | C12 | 7.2° | 0.0° |
| C13 | S1 | C21 | C22 | 167.0° | 180.0° |
| S1 | C13 | N4 | H13 | 144.6° | 0.1° |
| N3 | C13 | S1 | C21 | 17.6° | 0.0° |
| C13 | N3 | C12 | C21 | 14.8° | 0.1° |
| C13 | N3 | C12 | C11 | 166.5° | 180.0° |
| N3 | C13 | N4 | H13 | 32.5° | 179.9° |
| S1 | C21 | C12 | N3 | 2.6° | 0.0° |
| S1 | C21 | C12 | C22 | 174.7° | 180.0° |
| S1 | C21 | C12 | C11 | 178.7° | 180.0° |
| S1 | C21 | C22 | C9 | 178.2° | 179.7° |
| S1 | C21 | C22 | H19 | 1.8° | 0.0° |
| N3 | C12 | C21 | C11 | 178.7° | 179.9° |
| N3 | C12 | C21 | C22 | 177.3° | 180.0° |
| N3 | C12 | C11 | C10 | 178.0° | 179.9° |
| N3 | C12 | C11 | H3 | 2.0° | 0.3° |
| C21 | C12 | C11 | C10 | 0.5° | 0.0° |
| C12 | C21 | C22 | C9 | 4.5° | 0.3° |
| C21 | C12 | C11 | H3 | 179.5° | 179.8° |
| C12 | C21 | C22 | H19 | 175.5° | 180.0° |
| C11 | C12 | C21 | C22 | 4.0° | 0.1° |
| C12 | C11 | C10 | H3 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 4.4° | 0.3° |
| C12 | C11 | C10 | H4 | 175.6° | 179.7° |
| C21 | C22 | C9 | H19 | 180.0° | 179.7° |
| C21 | C22 | C9 | C10 | 0.6° | 0.5° |
| C21 | C22 | C9 | N2 | 174.9° | 180.0° |
| C11 | C10 | C9 | C22 | 3.9° | 0.5° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | N2 | 179.3° | 180.0° |
| C22 | C9 | C10 | N2 | 175.4° | 179.4° |
| C22 | C9 | N2 | C8 | 48.2° | 33.9° |
| C22 | C9 | C10 | H4 | 176.1° | 179.5° |
| C22 | C9 | N2 | H7 | 131.8° | 146.2° |
| C10 | C9 | N2 | C8 | 136.3° | 146.7° |
| C9 | C10 | C11 | H3 | 175.6° | 180.0° |
| C10 | C9 | N2 | H7 | 43.7° | 33.3° |
| C10 | C9 | C22 | H19 | 179.4° | 179.8° |
| C9 | N2 | C8 | O2 | 14.7° | 5.2° |
| C9 | N2 | C8 | H7 | 180.0° | 180.0° |
| C9 | N2 | C8 | N1 | 166.4° | 174.8° |
| N2 | C9 | C10 | H4 | 0.7° | 0.0° |
| N2 | C9 | C22 | H19 | 5.1° | 0.3° |
| O2 | C8 | N2 | N1 | 178.9° | 180.0° |
| O2 | C8 | N1 | C7 | 11.5° | 5.6° |
| O2 | C8 | N1 | H6 | 168.5° | 174.3° |
| O2 | C8 | N2 | H7 | 165.3° | 174.7° |
| N2 | C8 | N1 | C7 | 169.5° | 174.4° |
| N2 | C8 | N1 | H6 | 10.5° | 5.7° |
| C8 | N1 | C7 | H6 | 180.0° | 179.9° |
| C8 | N1 | C7 | C6 | 24.7° | 19.6° |
| C8 | N1 | C7 | C2 | 155.9° | 160.4° |
| N1 | C8 | N2 | H7 | 13.6° | 5.2° |
| N1 | C7 | C6 | C2 | 179.4° | 180.0° |
| N1 | C7 | C6 | C5 | 178.1° | 180.0° |
| N1 | C7 | C2 | O1 | 0.2° | 0.1° |
| N1 | C7 | C2 | C3 | 178.6° | 180.0° |
| N1 | C7 | C6 | H2 | 1.8° | 0.1° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | CL1 | 177.9° | 180.0° |
| C7 | C6 | C5 | C4 | 2.0° | 0.0° |
| C6 | C7 | C2 | O1 | 179.2° | 179.9° |
| C6 | C7 | C2 | C3 | 2.0° | 0.0° |
| C6 | C7 | N1 | H6 | 155.2° | 160.4° |
| C6 | C5 | CL1 | C4 | 176.0° | 180.0° |
| C5 | C6 | C7 | C2 | 2.5° | 0.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.0° |
| C6 | C5 | C4 | H1 | 179.0° | 179.8° |
| CL1 | C5 | C4 | C3 | 176.9° | 180.0° |
| CL1 | C5 | C4 | H1 | 3.1° | 0.3° |
| CL1 | C5 | C6 | H2 | 2.1° | 0.0° |
| C7 | C2 | O1 | C3 | 178.8° | 179.9° |
| C7 | C2 | C3 | C4 | 1.0° | 0.0° |
| C7 | C2 | O1 | C1 | 163.6° | 180.0° |
| C2 | C7 | C6 | H2 | 177.6° | 179.9° |
| C2 | C7 | N1 | H6 | 24.1° | 19.6° |
| C7 | C2 | C3 | H8 | 179.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C4 | C5 | C6 | H2 | 178.0° | 179.9° |
| C5 | C4 | C3 | H8 | 179.5° | 179.7° |
| O1 | C2 | C3 | C4 | 179.7° | 179.9° |
| O1 | C2 | C3 | H8 | 0.2° | 0.2° |
| C2 | O1 | C1 | H10 | 180.0° | 60.0° |
| C2 | O1 | C1 | H11 | 60.0° | 60.0° |
| C2 | O1 | C1 | H12 | 60.0° | 180.0° |
| C2 | C3 | C4 | H8 | 180.0° | 179.7° |
| C3 | C2 | O1 | C1 | 15.2° | 0.1° |
| C2 | C3 | C4 | H1 | 179.5° | 179.8° |
| O1 | C1 | H10 | H11 | 120.0° | 120.0° |
| O1 | C1 | H10 | H12 | 120.0° | 120.0° |
| O1 | C1 | H11 | H12 | 120.0° | 120.1° |
| H1 | C4 | C3 | H8 | 0.5° | 0.0° |
| H3 | C11 | C10 | H4 | 4.5° | 0.0° |
| H10 | C1 | H11 | H12 | 120.0° | 119.9° |
| H14 | C16 | C17 | H15 | 3.0° | 0.0° |
| H15 | C17 | C18 | H16 | 3.7° | 0.3° |
| H16 | C18 | C19 | H17 | 3.4° | 0.2° |
| H17 | C19 | C20 | H18 | 2.5° | 0.3° |
