CBJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.25Å | |
| C2 | C3 | sing | 1.50Å | 1.44Å | |
| C2 | N12 | sing | 1.34Å | 1.43Å | |
| C3 | O4 | doub | 1.21Å | 1.22Å | |
| C3 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | doub | 1.39Å | 1.34Å | Aromatic |
| C5 | C11 | sing | 1.40Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | BR8 | sing | 1.89Å | 1.89Å | |
| C7 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | N12 | sing | 1.39Å | 1.42Å | |
| N12 | C13 | sing | 1.46Å | 1.38Å | |
| C13 | C14 | sing | 1.51Å | 1.47Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.39Å | |
| C17 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| O18 | C19 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.53Å | 1.49Å | |
| C20 | O21 | sing | 1.43Å | 1.43Å | |
| O21 | C22 | sing | 1.36Å | 1.39Å | |
| C22 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.47Å | 1.52Å | |
| C24 | O25 | doub | 1.22Å | 1.23Å | |
| C24 | O26 | sing | 1.35Å | 1.26Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 114.6° | 126.2° |
| O1 | C2 | N12 | 142.9° | 126.2° |
| C3 | C2 | N12 | 102.5° | 107.6° |
| C2 | C3 | O4 | 121.1° | 127.6° |
| C2 | C3 | C5 | 106.7° | 104.8° |
| C2 | N12 | C11 | 114.9° | 111.4° |
| C2 | N12 | C13 | 120.4° | 124.3° |
| O4 | C3 | C5 | 132.2° | 127.6° |
| C3 | C5 | C6 | 122.5° | 133.1° |
| C3 | C5 | C11 | 113.1° | 106.6° |
| C6 | C5 | C11 | 124.4° | 120.3° |
| C5 | C6 | C7 | 114.8° | 119.7° |
| C5 | C6 | H6 | 122.6° | 120.1° |
| C5 | C11 | C10 | 121.7° | 119.0° |
| C5 | C11 | N12 | 102.4° | 109.6° |
| C6 | C7 | BR8 | 99.6° | 120.0° |
| C6 | C7 | C9 | 125.5° | 120.0° |
| C7 | C6 | H6 | 122.6° | 120.1° |
| BR8 | C7 | C9 | 134.9° | 120.0° |
| C7 | C9 | C10 | 117.5° | 120.7° |
| C7 | C9 | H9 | 121.3° | 119.7° |
| C9 | C10 | C11 | 116.1° | 120.2° |
| C10 | C9 | H9 | 121.2° | 119.6° |
| C9 | C10 | H10 | 121.9° | 119.9° |
| C10 | C11 | N12 | 135.9° | 131.4° |
| C11 | C10 | H10 | 122.0° | 119.9° |
| C11 | N12 | C13 | 111.7° | 124.3° |
| N12 | C13 | C14 | 114.4° | 109.5° |
| N12 | C13 | H13 | 107.8° | 109.5° |
| N12 | C13 | H13A | 107.9° | 109.5° |
| C13 | C14 | C15 | 110.6° | 120.0° |
| C13 | C14 | C23 | 126.2° | 120.1° |
| C14 | C13 | H13 | 107.9° | 109.4° |
| C14 | C13 | H13A | 107.9° | 109.5° |
| C15 | C14 | C23 | 123.2° | 119.9° |
| C14 | C15 | C16 | 120.6° | 120.4° |
| C14 | C15 | H15 | 119.7° | 119.8° |
| C14 | C23 | C22 | 114.9° | 119.8° |
| C14 | C23 | C24 | 125.7° | 120.1° |
| C15 | C16 | C17 | 117.8° | 120.4° |
| C16 | C15 | H15 | 119.7° | 119.9° |
| C15 | C16 | H16 | 121.1° | 119.8° |
| C16 | C17 | O18 | 114.4° | 119.3° |
| C16 | C17 | C22 | 121.5° | 120.0° |
| C17 | C16 | H16 | 121.1° | 119.8° |
| O18 | C17 | C22 | 124.1° | 120.7° |
| C17 | O18 | C19 | 109.4° | 116.7° |
| C17 | C22 | O21 | 120.0° | 120.9° |
| C17 | C22 | C23 | 122.1° | 119.6° |
| O18 | C19 | C20 | 107.3° | 108.2° |
| O18 | C19 | H19 | 110.2° | 109.8° |
| O18 | C19 | H19A | 110.2° | 109.7° |
| C19 | C20 | O21 | 104.5° | 108.3° |
| C20 | C19 | H19 | 110.2° | 109.7° |
| C20 | C19 | H19A | 110.2° | 109.7° |
| C19 | C20 | H20 | 111.1° | 109.7° |
| C19 | C20 | H20A | 111.2° | 109.7° |
| C20 | O21 | C22 | 105.4° | 116.7° |
| O21 | C20 | H20 | 111.2° | 109.7° |
| O21 | C20 | H20A | 111.1° | 109.8° |
| O21 | C22 | C23 | 117.9° | 119.4° |
| C22 | C23 | C24 | 119.4° | 120.1° |
| C23 | C24 | O25 | 115.5° | 120.0° |
| C23 | C24 | O26 | 123.4° | 120.0° |
| O25 | C24 | O26 | 121.0° | 120.0° |
| C24 | O26 | HO26 | 109.5° | 117.0° |
| H13 | C13 | H13A | 111.0° | 109.5° |
| H19 | C19 | H19A | 108.7° | 109.7° |
| H20 | C20 | H20A | 107.8° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | N12 | 179.4° | 179.7° |
| O1 | C2 | C3 | O4 | 8.4° | 0.0° |
| O1 | C2 | C3 | C5 | 174.5° | 179.9° |
| O1 | C2 | N12 | C11 | 174.4° | 179.9° |
| O1 | C2 | N12 | C13 | 36.3° | 0.1° |
| C2 | C3 | O4 | C5 | 176.2° | 180.0° |
| C2 | C3 | C5 | C6 | 176.4° | 180.0° |
| C2 | C3 | C5 | C11 | 4.3° | 0.0° |
| C3 | C2 | N12 | C11 | 6.6° | 0.4° |
| C3 | C2 | N12 | C13 | 144.7° | 179.7° |
| N12 | C2 | C3 | O4 | 171.0° | 179.7° |
| N12 | C2 | C3 | C5 | 6.1° | 0.2° |
| C2 | N12 | C11 | C5 | 4.0° | 0.4° |
| C2 | N12 | C11 | C10 | 176.6° | 179.9° |
| C2 | N12 | C11 | C13 | 141.7° | 179.9° |
| C2 | N12 | C13 | C14 | 50.1° | 85.7° |
| C2 | N12 | C13 | H13 | 69.9° | 154.3° |
| C2 | N12 | C13 | H13A | 170.1° | 34.3° |
| O4 | C3 | C5 | C6 | 6.9° | 0.1° |
| O4 | C3 | C5 | C11 | 172.3° | 180.0° |
| C3 | C5 | C6 | C11 | 179.1° | 180.0° |
| C3 | C5 | C6 | C7 | 179.9° | 180.0° |
| C3 | C5 | C11 | C10 | 179.2° | 180.0° |
| C3 | C5 | C11 | N12 | 0.3° | 0.2° |
| C3 | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | BR8 | 179.1° | 180.0° |
| C5 | C6 | C7 | C9 | 0.9° | 0.0° |
| C6 | C5 | C11 | C10 | 0.0° | 0.1° |
| C6 | C5 | C11 | N12 | 179.5° | 179.8° |
| C11 | C5 | C6 | C7 | 0.7° | 0.0° |
| C5 | C11 | C10 | C9 | 0.6° | 0.1° |
| C5 | C11 | C10 | N12 | 179.3° | 179.7° |
| C5 | C11 | N12 | C13 | 145.7° | 179.7° |
| C11 | C5 | C6 | H6 | 179.3° | 180.0° |
| C5 | C11 | C10 | H10 | 179.3° | 180.0° |
| C6 | C7 | BR8 | C9 | 177.9° | 180.0° |
| C6 | C7 | C9 | C10 | 0.3° | 0.0° |
| C6 | C7 | C9 | H9 | 179.7° | 180.0° |
| BR8 | C7 | C9 | C10 | 177.8° | 180.0° |
| BR8 | C7 | C6 | H6 | 0.9° | 0.0° |
| BR8 | C7 | C9 | H9 | 2.2° | 0.0° |
| C7 | C9 | C10 | H9 | 180.0° | 180.0° |
| C7 | C9 | C10 | C11 | 0.5° | 0.1° |
| C9 | C7 | C6 | H6 | 179.1° | 180.0° |
| C7 | C9 | C10 | H10 | 179.5° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | N12 | 179.9° | 179.8° |
| C10 | C11 | N12 | C13 | 34.9° | 0.0° |
| C11 | C10 | C9 | H9 | 179.5° | 180.0° |
| C11 | N12 | C13 | C14 | 170.6° | 94.2° |
| N12 | C11 | C10 | H10 | 0.0° | 0.4° |
| C11 | N12 | C13 | H13 | 69.4° | 25.8° |
| C11 | N12 | C13 | H13A | 50.6° | 145.8° |
| N12 | C13 | C14 | H13 | 120.0° | 120.0° |
| N12 | C13 | C14 | H13A | 120.0° | 120.0° |
| N12 | C13 | C14 | C15 | 135.2° | 5.8° |
| N12 | C13 | C14 | C23 | 46.0° | 174.4° |
| N12 | C13 | H13 | H13A | 118.0° | 120.0° |
| C13 | C14 | C15 | C23 | 178.9° | 179.8° |
| C13 | C14 | C15 | C16 | 178.7° | 179.9° |
| C13 | C14 | C23 | C22 | 177.9° | 179.7° |
| C13 | C14 | C23 | C24 | 1.1° | 0.0° |
| C14 | C13 | H13 | H13A | 118.0° | 120.0° |
| C13 | C14 | C15 | H15 | 1.3° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C15 | C14 | C23 | C22 | 0.8° | 0.5° |
| C15 | C14 | C23 | C24 | 179.8° | 179.7° |
| C15 | C14 | C13 | H13 | 15.2° | 114.2° |
| C15 | C14 | C13 | H13A | 104.8° | 125.8° |
| C14 | C15 | C16 | H16 | 179.6° | 180.0° |
| C23 | C14 | C15 | C16 | 0.2° | 0.3° |
| C14 | C23 | C22 | C17 | 0.9° | 0.5° |
| C14 | C23 | C22 | O21 | 179.4° | 179.9° |
| C14 | C23 | C22 | C24 | 179.1° | 179.7° |
| C14 | C23 | C24 | O25 | 75.5° | 94.8° |
| C14 | C23 | C24 | O26 | 107.0° | 85.2° |
| C23 | C14 | C13 | H13 | 166.0° | 65.6° |
| C23 | C14 | C13 | H13A | 74.0° | 54.4° |
| C23 | C14 | C15 | H15 | 179.8° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | O18 | 179.5° | 179.8° |
| C15 | C16 | C17 | C22 | 0.3° | 0.0° |
| C16 | C17 | O18 | C22 | 179.7° | 179.9° |
| C16 | C17 | O18 | C19 | 172.0° | 163.0° |
| C16 | C17 | C22 | O21 | 179.9° | 179.8° |
| C16 | C17 | C22 | C23 | 0.4° | 0.2° |
| C17 | C16 | C15 | H15 | 179.6° | 180.0° |
| C17 | O18 | C19 | C20 | 44.9° | 46.1° |
| O18 | C17 | C22 | O21 | 0.2° | 0.3° |
| O18 | C17 | C22 | C23 | 179.9° | 180.0° |
| O18 | C17 | C16 | H16 | 0.6° | 0.2° |
| C17 | O18 | C19 | H19 | 75.1° | 165.8° |
| C17 | O18 | C19 | H19A | 164.9° | 73.6° |
| C22 | C17 | O18 | C19 | 8.3° | 17.2° |
| C17 | C22 | O21 | C20 | 30.5° | 17.2° |
| C17 | C22 | O21 | C23 | 179.8° | 179.6° |
| C17 | C22 | C23 | C24 | 179.9° | 179.8° |
| C22 | C17 | C16 | H16 | 179.7° | 179.9° |
| O18 | C19 | C20 | H19 | 120.0° | 119.7° |
| O18 | C19 | C20 | H19A | 120.0° | 119.7° |
| O18 | C19 | C20 | O21 | 78.8° | 59.6° |
| O18 | C19 | H19 | H19A | 120.9° | 120.7° |
| O18 | C19 | C20 | H20 | 161.2° | 60.0° |
| O18 | C19 | C20 | H20A | 41.2° | 179.4° |
| C19 | C20 | O21 | H20 | 120.0° | 119.7° |
| C19 | C20 | O21 | H20A | 120.0° | 119.7° |
| C19 | C20 | O21 | C22 | 66.9° | 46.2° |
| C20 | C19 | H19 | H19A | 120.9° | 120.6° |
| C19 | C20 | H20 | H20A | 122.0° | 120.6° |
| C20 | O21 | C22 | C23 | 149.8° | 163.1° |
| O21 | C20 | C19 | H19 | 41.2° | 179.4° |
| O21 | C20 | C19 | H19A | 161.2° | 60.0° |
| O21 | C20 | H20 | H20A | 122.0° | 120.6° |
| O21 | C22 | C23 | C24 | 0.3° | 0.2° |
| C22 | O21 | C20 | H20 | 173.1° | 73.5° |
| C22 | O21 | C20 | H20A | 53.1° | 165.9° |
| C22 | C23 | C24 | O25 | 103.5° | 85.0° |
| C22 | C23 | C24 | O26 | 74.0° | 95.0° |
| C23 | C24 | O25 | O26 | 177.6° | 180.0° |
| C23 | C24 | O26 | HO26 | 177.4° | 175.0° |
| O25 | C24 | O26 | HO26 | 0.0° | 5.0° |
| H9 | C9 | C10 | H10 | 0.5° | 0.1° |
| H15 | C15 | C16 | H16 | 0.4° | 0.0° |
| H19 | C19 | C20 | H20 | 78.8° | 59.7° |
| H19 | C19 | C20 | H20A | 161.2° | 60.9° |
| H19A | C19 | C20 | H20 | 41.2° | 179.7° |
| H19A | C19 | C20 | H20A | 78.8° | 59.7° |
