OJ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | C22 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.37Å | Aromatic |
| C30 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | O8 | sing | 1.36Å | 1.40Å | |
| C22 | O21 | sing | 1.36Å | 1.38Å | |
| C12 | S13 | sing | 1.76Å | 1.77Å | |
| C25 | S26 | sing | 1.76Å | 1.79Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | O8 | sing | 1.43Å | 1.47Å | |
| C20 | C2 | sing | 1.53Å | 1.51Å | |
| C20 | O21 | sing | 1.43Å | 1.41Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C5 | TE4 | sing | 2.18Å | 2.00Å | |
| C3 | C2 | sing | 1.53Å | 1.47Å | |
| C3 | TE4 | sing | 2.18Å | 2.14Å | |
| C6 | O19 | sing | 1.43Å | 1.55Å | |
| C2 | O1 | sing | 1.43Å | 1.44Å | |
| N15 | S13 | sing | 1.66Å | 1.71Å | |
| N28 | S26 | sing | 1.66Å | 1.63Å | |
| O14 | S13 | doub | 1.42Å | 1.45Å | |
| O16 | S13 | doub | 1.42Å | 1.46Å | |
| O27 | S26 | doub | 1.42Å | 1.44Å | |
| O29 | S26 | doub | 1.42Å | 1.44Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C23 | H3 | sing | 1.08Å | 1.08Å | |
| C31 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C30 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| N15 | H19 | sing | 0.97Å | 1.00Å | |
| N15 | H20 | sing | 0.97Å | 1.00Å | |
| N28 | H21 | sing | 0.97Å | 1.00Å | |
| N28 | H22 | sing | 0.97Å | 1.00Å | |
| O1 | H23 | sing | 0.97Å | 0.95Å | |
| O19 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.4° | 120.0° |
| C10 | C11 | C12 | 118.7° | 120.0° |
| C11 | C10 | H1 | 119.8° | 120.0° |
| C10 | C11 | H5 | 120.6° | 120.0° |
| C10 | C9 | C18 | 119.9° | 119.8° |
| C10 | C9 | O8 | 119.9° | 120.1° |
| C9 | C10 | H1 | 119.8° | 120.0° |
| C17 | C18 | C9 | 120.6° | 119.9° |
| C18 | C17 | C12 | 118.3° | 120.1° |
| C17 | C18 | H2 | 119.7° | 120.0° |
| C18 | C17 | H6 | 120.9° | 120.0° |
| C18 | C9 | O8 | 120.2° | 120.1° |
| C9 | C18 | H2 | 119.7° | 120.0° |
| C24 | C23 | C22 | 118.2° | 120.0° |
| C23 | C24 | C25 | 121.2° | 120.1° |
| C24 | C23 | H3 | 120.9° | 120.1° |
| C23 | C24 | H7 | 119.4° | 120.0° |
| C23 | C22 | C31 | 120.6° | 119.9° |
| C23 | C22 | O21 | 125.6° | 120.1° |
| C22 | C23 | H3 | 120.9° | 120.0° |
| C30 | C31 | C22 | 120.6° | 119.9° |
| C31 | C30 | C25 | 119.5° | 120.1° |
| C30 | C31 | H4 | 119.7° | 120.1° |
| C31 | C30 | H8 | 120.3° | 120.0° |
| C31 | C22 | O21 | 113.8° | 120.0° |
| C22 | C31 | H4 | 119.7° | 120.1° |
| C11 | C12 | C17 | 122.1° | 120.1° |
| C11 | C12 | S13 | 118.7° | 120.0° |
| C12 | C11 | H5 | 120.7° | 120.0° |
| C17 | C12 | S13 | 119.2° | 119.9° |
| C12 | C17 | H6 | 120.8° | 120.0° |
| C24 | C25 | C30 | 119.8° | 120.1° |
| C24 | C25 | S26 | 120.6° | 120.0° |
| C25 | C24 | H7 | 119.4° | 119.9° |
| C30 | C25 | S26 | 119.6° | 119.9° |
| C25 | C30 | H8 | 120.2° | 120.0° |
| C9 | O8 | C7 | 111.4° | 117.0° |
| C22 | O21 | C20 | 113.1° | 117.0° |
| C12 | S13 | N15 | 101.3° | 107.2° |
| C12 | S13 | O14 | 100.0° | 106.4° |
| C12 | S13 | O16 | 104.1° | 106.4° |
| C25 | S26 | N28 | 108.7° | 107.2° |
| C25 | S26 | O27 | 106.4° | 106.4° |
| C25 | S26 | O29 | 105.4° | 106.4° |
| C6 | C7 | O8 | 113.5° | 109.5° |
| C7 | C6 | C5 | 111.7° | 109.4° |
| C7 | C6 | O19 | 108.0° | 109.5° |
| C6 | C7 | H9 | 108.5° | 109.5° |
| C6 | C7 | H10 | 108.4° | 109.4° |
| C7 | C6 | H17 | 110.6° | 109.5° |
| O8 | C7 | H9 | 108.5° | 109.5° |
| O8 | C7 | H10 | 108.5° | 109.4° |
| C2 | C20 | O21 | 110.6° | 109.5° |
| C20 | C2 | C3 | 114.5° | 109.5° |
| C20 | C2 | O1 | 107.2° | 109.4° |
| C2 | C20 | H11 | 109.2° | 109.5° |
| C2 | C20 | H12 | 109.2° | 109.5° |
| C20 | C2 | H18 | 113.1° | 109.5° |
| O21 | C20 | H11 | 109.2° | 109.4° |
| O21 | C20 | H12 | 109.2° | 109.5° |
| C6 | C5 | TE4 | 93.5° | 109.4° |
| C5 | C6 | O19 | 105.0° | 109.5° |
| C6 | C5 | H13 | 113.3° | 109.5° |
| C6 | C5 | H14 | 113.3° | 109.5° |
| C5 | C6 | H17 | 111.0° | 109.5° |
| C5 | TE4 | C3 | 87.4° | 109.5° |
| TE4 | C5 | H13 | 113.3° | 109.5° |
| TE4 | C5 | H14 | 113.3° | 109.4° |
| C2 | C3 | TE4 | 111.7° | 109.4° |
| C3 | C2 | O1 | 92.2° | 109.5° |
| C2 | C3 | H15 | 108.9° | 109.5° |
| C2 | C3 | H16 | 108.9° | 109.5° |
| C3 | C2 | H18 | 113.7° | 109.5° |
| TE4 | C3 | H15 | 108.9° | 109.5° |
| TE4 | C3 | H16 | 108.9° | 109.5° |
| O19 | C6 | H17 | 110.3° | 109.5° |
| C6 | O19 | H24 | 109.5° | 114.0° |
| O1 | C2 | H18 | 114.3° | 109.4° |
| C2 | O1 | H23 | 109.5° | 114.0° |
| N15 | S13 | O14 | 111.3° | 106.4° |
| N15 | S13 | O16 | 113.5° | 106.4° |
| S13 | N15 | H19 | 109.5° | 120.0° |
| S13 | N15 | H20 | 109.5° | 120.0° |
| N28 | S26 | O27 | 109.1° | 106.4° |
| N28 | S26 | O29 | 109.9° | 106.4° |
| S26 | N28 | H21 | 109.5° | 120.0° |
| S26 | N28 | H22 | 109.5° | 120.0° |
| O14 | S13 | O16 | 122.8° | 123.2° |
| O27 | S26 | O29 | 117.0° | 123.1° |
| H9 | C7 | H10 | 109.4° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H13 | C5 | H14 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.5° |
| H19 | N15 | H20 | 109.5° | 120.0° |
| H21 | N28 | H22 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H1 | 180.0° | 179.7° |
| C11 | C10 | C9 | C18 | 0.3° | 0.0° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C17 | 0.2° | 0.0° |
| C11 | C10 | C9 | O8 | 180.0° | 180.0° |
| C10 | C11 | C12 | S13 | 179.6° | 180.0° |
| C10 | C9 | C18 | C17 | 0.1° | 0.0° |
| C10 | C9 | C18 | O8 | 179.7° | 179.9° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C9 | O8 | C7 | 19.1° | 180.0° |
| C10 | C9 | C18 | H2 | 179.9° | 180.0° |
| C9 | C10 | C11 | H5 | 179.6° | 179.9° |
| C17 | C18 | C9 | H2 | 180.0° | 180.0° |
| C18 | C17 | C12 | C11 | 0.0° | 0.0° |
| C18 | C17 | C12 | H6 | 180.0° | 179.9° |
| C17 | C18 | C9 | O8 | 179.8° | 179.9° |
| C18 | C17 | C12 | S13 | 179.4° | 180.0° |
| C9 | C18 | C17 | C12 | 0.0° | 0.0° |
| C18 | C9 | O8 | C7 | 161.2° | 0.1° |
| C18 | C9 | C10 | H1 | 179.7° | 179.7° |
| C9 | C18 | C17 | H6 | 180.0° | 179.9° |
| C24 | C23 | C22 | H3 | 180.0° | 179.6° |
| C24 | C23 | C22 | C31 | 0.7° | 0.1° |
| C23 | C24 | C25 | H7 | 180.0° | 179.9° |
| C23 | C24 | C25 | C30 | 2.6° | 0.1° |
| C24 | C23 | C22 | O21 | 179.3° | 180.0° |
| C23 | C24 | C25 | S26 | 178.6° | 180.0° |
| C23 | C22 | C31 | C30 | 1.3° | 0.1° |
| C23 | C22 | C31 | O21 | 178.7° | 179.9° |
| C22 | C23 | C24 | C25 | 1.2° | 0.1° |
| C23 | C22 | O21 | C20 | 6.8° | 179.9° |
| C23 | C22 | C31 | H4 | 178.7° | 180.0° |
| C22 | C23 | C24 | H7 | 178.8° | 180.0° |
| C30 | C31 | C22 | H4 | 180.0° | 179.9° |
| C31 | C30 | C25 | C24 | 1.9° | 0.1° |
| C31 | C30 | C25 | H8 | 180.0° | 180.0° |
| C30 | C31 | C22 | O21 | 180.0° | 180.0° |
| C31 | C30 | C25 | S26 | 179.2° | 180.0° |
| C22 | C31 | C30 | C25 | 0.0° | 0.0° |
| C31 | C22 | O21 | C20 | 171.8° | 0.0° |
| C31 | C22 | C23 | H3 | 179.3° | 179.7° |
| C22 | C31 | C30 | H8 | 180.0° | 180.0° |
| C11 | C12 | C17 | S13 | 179.4° | 180.0° |
| C11 | C12 | S13 | N15 | 81.4° | 90.0° |
| C11 | C12 | S13 | O14 | 32.8° | 156.5° |
| C11 | C12 | S13 | O16 | 160.6° | 23.5° |
| C12 | C11 | C10 | H1 | 179.6° | 179.7° |
| C11 | C12 | C17 | H6 | 180.0° | 179.9° |
| C17 | C12 | S13 | N15 | 99.2° | 90.0° |
| C17 | C12 | S13 | O14 | 146.5° | 23.6° |
| C17 | C12 | S13 | O16 | 18.8° | 156.5° |
| C12 | C17 | C18 | H2 | 180.0° | 180.0° |
| C17 | C12 | C11 | H5 | 179.8° | 180.0° |
| C24 | C25 | C30 | S26 | 178.9° | 180.0° |
| C24 | C25 | S26 | N28 | 46.3° | 90.0° |
| C24 | C25 | S26 | O27 | 71.1° | 156.4° |
| C24 | C25 | S26 | O29 | 164.1° | 23.6° |
| C25 | C24 | C23 | H3 | 178.8° | 179.7° |
| C24 | C25 | C30 | H8 | 178.1° | 179.9° |
| C30 | C25 | S26 | N28 | 132.5° | 90.0° |
| C30 | C25 | S26 | O27 | 110.1° | 23.6° |
| C30 | C25 | S26 | O29 | 14.8° | 156.5° |
| C25 | C30 | C31 | H4 | 180.0° | 180.0° |
| C30 | C25 | C24 | H7 | 177.5° | 180.0° |
| C9 | O8 | C7 | C6 | 173.0° | 180.0° |
| O8 | C9 | C10 | H1 | 0.0° | 0.4° |
| O8 | C9 | C18 | H2 | 0.2° | 0.0° |
| C9 | O8 | C7 | H9 | 66.4° | 59.9° |
| C9 | O8 | C7 | H10 | 52.4° | 60.1° |
| C22 | O21 | C20 | C2 | 177.7° | 180.0° |
| O21 | C22 | C23 | H3 | 0.7° | 0.3° |
| O21 | C22 | C31 | H4 | 0.0° | 0.1° |
| C22 | O21 | C20 | H11 | 57.6° | 60.0° |
| C22 | O21 | C20 | H12 | 62.1° | 60.0° |
| C12 | S13 | N15 | O14 | 105.5° | 113.6° |
| C12 | S13 | N15 | O16 | 111.0° | 113.5° |
| C12 | S13 | O14 | O16 | 114.1° | 122.9° |
| S13 | C12 | C11 | H5 | 0.4° | 0.0° |
| S13 | C12 | C17 | H6 | 0.6° | 0.1° |
| C12 | S13 | N15 | H19 | 180.0° | 150.0° |
| C12 | S13 | N15 | H20 | 60.0° | 29.9° |
| C25 | S26 | N28 | O27 | 115.6° | 113.6° |
| C25 | S26 | N28 | O29 | 114.8° | 113.5° |
| C25 | S26 | O27 | O29 | 117.4° | 122.9° |
| S26 | C25 | C24 | H7 | 1.4° | 0.0° |
| S26 | C25 | C30 | H8 | 0.8° | 0.0° |
| C25 | S26 | N28 | H21 | 180.0° | 150.0° |
| C25 | S26 | N28 | H22 | 60.0° | 30.0° |
| C6 | C7 | O8 | H9 | 120.6° | 120.1° |
| C6 | C7 | O8 | H10 | 120.6° | 119.9° |
| C7 | C6 | C5 | O19 | 116.9° | 120.0° |
| C7 | C6 | C5 | H17 | 123.9° | 120.0° |
| C7 | C6 | C5 | TE4 | 81.8° | 175.1° |
| C7 | C6 | O19 | H17 | 121.0° | 120.0° |
| C6 | C7 | H9 | H10 | 118.1° | 120.0° |
| C7 | C6 | C5 | H13 | 161.0° | 55.0° |
| C7 | C6 | C5 | H14 | 35.5° | 65.0° |
| C7 | C6 | O19 | H24 | 180.0° | 60.0° |
| O8 | C7 | C6 | C5 | 40.2° | 175.0° |
| O8 | C7 | C6 | O19 | 155.2° | 65.1° |
| O8 | C7 | H9 | H10 | 118.2° | 120.0° |
| O8 | C7 | C6 | H17 | 83.9° | 55.0° |
| C2 | C20 | O21 | H11 | 120.2° | 120.0° |
| C2 | C20 | O21 | H12 | 120.2° | 120.0° |
| C20 | C2 | C3 | O1 | 110.0° | 120.0° |
| C20 | C2 | C3 | H18 | 132.2° | 120.0° |
| C20 | C2 | C3 | TE4 | 72.5° | 175.0° |
| C20 | C2 | O1 | H18 | 126.1° | 120.0° |
| C2 | C20 | H11 | H12 | 119.5° | 120.0° |
| C20 | C2 | C3 | H15 | 167.2° | 65.0° |
| C20 | C2 | C3 | H16 | 47.9° | 55.0° |
| C20 | C2 | O1 | H23 | 180.0° | 60.1° |
| O21 | C20 | C2 | C3 | 46.6° | 175.0° |
| O21 | C20 | C2 | O1 | 54.1° | 65.0° |
| O21 | C20 | H11 | H12 | 119.5° | 120.0° |
| O21 | C20 | C2 | H18 | 179.1° | 55.0° |
| C6 | C5 | TE4 | H13 | 117.2° | 120.0° |
| C6 | C5 | TE4 | H14 | 117.3° | 120.0° |
| C6 | C5 | TE4 | C3 | 98.9° | 180.0° |
| C5 | C6 | O19 | H17 | 119.6° | 120.0° |
| C5 | C6 | C7 | H9 | 160.8° | 65.0° |
| C5 | C6 | C7 | H10 | 80.4° | 55.0° |
| C6 | C5 | H13 | H14 | 127.6° | 120.0° |
| C5 | C6 | O19 | H24 | 60.7° | 60.0° |
| C5 | TE4 | C3 | C2 | 76.1° | 180.0° |
| TE4 | C5 | C6 | O19 | 35.1° | 65.0° |
| TE4 | C5 | H13 | H14 | 127.5° | 120.0° |
| C5 | TE4 | C3 | H15 | 44.2° | 60.0° |
| C5 | TE4 | C3 | H16 | 163.6° | 60.0° |
| TE4 | C5 | C6 | H17 | 154.3° | 55.1° |
| C2 | C3 | TE4 | H15 | 120.3° | 120.0° |
| C2 | C3 | TE4 | H16 | 120.3° | 120.0° |
| C3 | C2 | O1 | H18 | 117.3° | 120.0° |
| C3 | C2 | C20 | H11 | 166.8° | 55.0° |
| C3 | C2 | C20 | H12 | 73.6° | 65.0° |
| C2 | C3 | H15 | H16 | 119.0° | 120.0° |
| C3 | C2 | O1 | H23 | 63.4° | 59.9° |
| TE4 | C3 | C2 | O1 | 177.5° | 65.0° |
| C3 | TE4 | C5 | H13 | 18.3° | 60.0° |
| C3 | TE4 | C5 | H14 | 143.8° | 60.1° |
| TE4 | C3 | H15 | H16 | 119.0° | 120.0° |
| TE4 | C3 | C2 | H18 | 59.7° | 55.0° |
| O19 | C6 | C7 | H9 | 84.2° | 55.0° |
| O19 | C6 | C7 | H10 | 34.6° | 175.0° |
| O19 | C6 | C5 | H13 | 82.2° | 175.0° |
| O19 | C6 | C5 | H14 | 152.3° | 55.0° |
| O1 | C2 | C20 | H11 | 66.0° | 175.1° |
| O1 | C2 | C20 | H12 | 174.3° | 55.1° |
| O1 | C2 | C3 | H15 | 57.2° | 55.0° |
| O1 | C2 | C3 | H16 | 62.2° | 175.0° |
| N15 | S13 | O14 | O16 | 139.5° | 123.0° |
| S13 | N15 | H19 | H20 | 120.0° | 180.0° |
| N28 | S26 | O27 | O29 | 125.5° | 122.9° |
| S26 | N28 | H21 | H22 | 120.0° | 180.0° |
| O14 | S13 | N15 | H19 | 74.4° | 36.5° |
| O14 | S13 | N15 | H20 | 165.5° | 143.5° |
| O16 | S13 | N15 | H19 | 69.0° | 96.5° |
| O16 | S13 | N15 | H20 | 51.0° | 83.6° |
| O27 | S26 | N28 | H21 | 64.4° | 36.4° |
| O27 | S26 | N28 | H22 | 175.6° | 143.6° |
| O29 | S26 | N28 | H21 | 65.1° | 96.4° |
| O29 | S26 | N28 | H22 | 54.8° | 83.6° |
| H1 | C10 | C11 | H5 | 0.4° | 0.3° |
| H2 | C18 | C17 | H6 | 0.0° | 0.1° |
| H3 | C23 | C24 | H7 | 1.2° | 0.3° |
| H4 | C31 | C30 | H8 | 0.0° | 0.0° |
| H9 | C7 | C6 | H17 | 36.7° | 175.0° |
| H10 | C7 | C6 | H17 | 155.5° | 65.0° |
| H11 | C20 | C2 | H18 | 60.8° | 65.0° |
| H12 | C20 | C2 | H18 | 58.9° | 175.0° |
| H13 | C5 | C6 | H17 | 37.0° | 65.0° |
| H14 | C5 | C6 | H17 | 88.5° | 175.0° |
| H15 | C3 | C2 | H18 | 60.6° | 175.0° |
| H16 | C3 | C2 | H18 | 180.0° | 65.0° |
| H17 | C6 | O19 | H24 | 59.0° | 180.0° |
| H18 | C2 | O1 | H23 | 53.9° | 180.0° |
