ULJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | O2 | sing | 1.43Å | 1.42Å | |
| C28 | O27 | sing | 1.43Å | 1.43Å | |
| C3 | O2 | sing | 1.36Å | 1.37Å | |
| C3 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | O27 | sing | 1.36Å | 1.37Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N9 | sing | 1.40Å | 1.40Å | |
| N9 | C10 | sing | 1.35Å | 1.34Å | |
| C10 | O11 | doub | 1.22Å | 1.22Å | |
| C10 | C12 | sing | 1.47Å | 1.47Å | |
| N16 | C12 | sing | 1.35Å | 1.36Å | Aromatic |
| N16 | N15 | doub | 1.29Å | 1.31Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| N15 | N14 | sing | 1.40Å | 1.35Å | Aromatic |
| C13 | N26 | sing | 1.38Å | 1.33Å | |
| C13 | N14 | sing | 1.35Å | 1.34Å | Aromatic |
| N14 | C17 | sing | 1.47Å | 1.46Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.37Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.36Å | Aromatic |
| C23 | F24 | sing | 1.35Å | 1.34Å | |
| C23 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | BR25 | sing | 1.89Å | 1.89Å | |
| C1 | H31 | sing | 1.09Å | 1.10Å | |
| C1 | H30 | sing | 1.09Å | 1.10Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H37 | sing | 1.09Å | 1.10Å | |
| C17 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.08Å | 1.08Å | |
| C28 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C28 | H44 | sing | 1.09Å | 1.10Å | |
| C4 | H32 | sing | 1.08Å | 1.08Å | |
| N9 | H35 | sing | 0.97Å | 1.00Å | |
| C19 | H38 | sing | 1.08Å | 1.08Å | |
| C22 | H40 | sing | 1.08Å | 1.08Å | |
| C5 | H33 | sing | 1.08Å | 1.08Å | |
| C8 | H34 | sing | 1.08Å | 1.08Å | |
| N26 | H41 | sing | 0.97Å | 1.00Å | |
| N26 | H42 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 119.9° | 120.1° |
| C4 | C5 | C6 | 119.7° | 120.1° |
| C5 | C4 | H32 | 120.1° | 120.0° |
| C4 | C5 | H33 | 120.1° | 120.0° |
| C4 | C3 | O2 | 132.1° | 120.0° |
| C4 | C3 | C8 | 120.7° | 120.0° |
| C3 | C4 | H32 | 120.1° | 119.9° |
| C5 | C6 | O27 | 125.6° | 120.0° |
| C5 | C6 | C7 | 120.3° | 119.9° |
| C6 | C5 | H33 | 120.1° | 120.0° |
| C1 | O2 | C3 | 118.2° | 117.0° |
| O2 | C1 | H31 | 109.5° | 109.5° |
| O2 | C1 | H30 | 109.5° | 109.4° |
| O2 | C1 | H29 | 109.4° | 109.4° |
| C28 | O27 | C6 | 118.9° | 117.0° |
| O27 | C28 | H43 | 109.5° | 109.4° |
| O27 | C28 | H45 | 109.5° | 109.5° |
| O27 | C28 | H44 | 109.5° | 109.5° |
| O2 | C3 | C8 | 107.0° | 120.0° |
| C3 | C8 | C7 | 119.3° | 119.9° |
| C3 | C8 | H34 | 120.3° | 120.0° |
| O27 | C6 | C7 | 114.1° | 120.1° |
| C6 | C7 | C8 | 120.2° | 119.9° |
| C6 | C7 | N9 | 116.3° | 120.0° |
| C8 | C7 | N9 | 123.5° | 120.1° |
| C7 | C8 | H34 | 120.4° | 120.0° |
| C7 | N9 | C10 | 124.4° | 120.0° |
| C7 | N9 | H35 | 117.8° | 120.0° |
| N9 | C10 | O11 | 122.8° | 119.9° |
| N9 | C10 | C12 | 116.1° | 120.0° |
| C10 | N9 | H35 | 117.8° | 120.0° |
| O11 | C10 | C12 | 121.1° | 120.0° |
| C10 | C12 | N16 | 124.6° | 126.0° |
| C10 | C12 | C13 | 126.6° | 126.0° |
| C12 | N16 | N15 | 108.7° | 109.8° |
| N16 | C12 | C13 | 108.7° | 108.0° |
| N16 | N15 | N14 | 107.4° | 108.9° |
| C12 | C13 | N26 | 131.4° | 126.8° |
| C12 | C13 | N14 | 104.2° | 106.4° |
| N15 | N14 | C13 | 110.9° | 106.9° |
| N15 | N14 | C17 | 118.9° | 126.6° |
| N26 | C13 | N14 | 124.3° | 126.8° |
| C13 | N26 | H41 | 109.5° | 120.0° |
| C13 | N26 | H42 | 109.5° | 120.0° |
| C13 | N14 | C17 | 130.1° | 126.5° |
| N14 | C17 | C18 | 113.3° | 109.5° |
| N14 | C17 | H37 | 108.5° | 109.5° |
| N14 | C17 | H36 | 108.5° | 109.4° |
| C17 | C18 | C19 | 123.1° | 120.0° |
| C17 | C18 | C23 | 120.2° | 120.0° |
| C18 | C17 | H37 | 108.5° | 109.5° |
| C18 | C17 | H36 | 108.5° | 109.5° |
| C18 | C19 | C20 | 121.0° | 120.1° |
| C19 | C18 | C23 | 116.6° | 119.9° |
| C18 | C19 | H38 | 119.5° | 119.9° |
| C19 | C20 | C21 | 119.3° | 120.0° |
| C19 | C20 | H39 | 120.4° | 120.0° |
| C20 | C19 | H38 | 119.5° | 120.0° |
| C18 | C23 | F24 | 117.6° | 120.0° |
| C18 | C23 | C22 | 123.9° | 120.0° |
| C20 | C21 | C22 | 121.9° | 120.0° |
| C20 | C21 | BR25 | 118.8° | 120.0° |
| C21 | C20 | H39 | 120.4° | 120.0° |
| F24 | C23 | C22 | 118.5° | 120.1° |
| C23 | C22 | C21 | 117.2° | 120.0° |
| C23 | C22 | H40 | 121.4° | 120.0° |
| C22 | C21 | BR25 | 119.2° | 120.0° |
| C21 | C22 | H40 | 121.4° | 120.0° |
| H31 | C1 | H30 | 109.5° | 109.5° |
| H31 | C1 | H29 | 109.5° | 109.5° |
| H30 | C1 | H29 | 109.5° | 109.5° |
| H37 | C17 | H36 | 109.5° | 109.5° |
| H43 | C28 | H45 | 109.4° | 109.5° |
| H43 | C28 | H44 | 109.5° | 109.4° |
| H45 | C28 | H44 | 109.5° | 109.5° |
| H41 | N26 | H42 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H32 | 180.0° | 179.7° |
| C4 | C5 | C6 | H33 | 180.0° | 179.9° |
| C5 | C4 | C3 | O2 | 172.9° | 180.0° |
| C5 | C4 | C3 | C8 | 0.3° | 0.0° |
| C4 | C5 | C6 | O27 | 178.6° | 180.0° |
| C4 | C5 | C6 | C7 | 1.1° | 0.1° |
| C3 | C4 | C5 | C6 | 1.2° | 0.1° |
| C4 | C3 | O2 | C1 | 4.4° | 0.0° |
| C4 | C3 | O2 | C8 | 173.8° | 180.0° |
| C4 | C3 | C8 | C7 | 1.7° | 0.0° |
| C3 | C4 | C5 | H33 | 178.8° | 180.0° |
| C4 | C3 | C8 | H34 | 178.3° | 180.0° |
| C5 | C6 | O27 | C28 | 11.5° | 0.0° |
| C5 | C6 | O27 | C7 | 179.7° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C5 | C6 | C7 | N9 | 177.3° | 180.0° |
| C6 | C5 | C4 | H32 | 178.8° | 179.7° |
| C1 | O2 | C3 | C8 | 169.4° | 180.0° |
| O2 | C1 | H31 | H30 | 120.0° | 120.0° |
| O2 | C1 | H31 | H29 | 120.0° | 120.0° |
| O2 | C1 | H30 | H29 | 120.0° | 120.0° |
| C28 | O27 | C6 | C7 | 168.2° | 180.0° |
| O27 | C28 | H43 | H45 | 120.0° | 120.0° |
| O27 | C28 | H43 | H44 | 120.0° | 119.9° |
| O27 | C28 | H45 | H44 | 120.0° | 120.0° |
| O2 | C3 | C8 | C7 | 172.9° | 180.0° |
| C3 | O2 | C1 | H31 | 180.0° | 180.0° |
| C3 | O2 | C1 | H30 | 60.0° | 60.0° |
| C3 | O2 | C1 | H29 | 60.0° | 60.0° |
| O2 | C3 | C4 | H32 | 7.2° | 0.3° |
| O2 | C3 | C8 | H34 | 7.1° | 0.0° |
| C3 | C8 | C7 | C6 | 1.8° | 0.0° |
| C3 | C8 | C7 | H34 | 180.0° | 180.0° |
| C3 | C8 | C7 | N9 | 175.8° | 180.0° |
| C8 | C3 | C4 | H32 | 179.7° | 179.7° |
| O27 | C6 | C7 | C8 | 179.9° | 180.0° |
| O27 | C6 | C7 | N9 | 2.4° | 0.0° |
| C6 | O27 | C28 | H43 | 180.0° | 60.0° |
| C6 | O27 | C28 | H45 | 60.0° | 60.0° |
| C6 | O27 | C28 | H44 | 60.0° | 179.9° |
| O27 | C6 | C5 | H33 | 1.4° | 0.1° |
| C6 | C7 | C8 | N9 | 177.6° | 180.0° |
| C6 | C7 | N9 | C10 | 107.5° | 155.2° |
| C6 | C7 | N9 | H35 | 72.5° | 24.9° |
| C7 | C6 | C5 | H33 | 178.9° | 180.0° |
| C6 | C7 | C8 | H34 | 178.2° | 180.0° |
| C8 | C7 | N9 | C10 | 70.1° | 24.8° |
| C8 | C7 | N9 | H35 | 109.9° | 155.2° |
| C7 | N9 | C10 | H35 | 180.0° | 179.9° |
| C7 | N9 | C10 | O11 | 7.6° | 5.6° |
| C7 | N9 | C10 | C12 | 169.9° | 174.5° |
| N9 | C7 | C8 | H34 | 4.2° | 0.0° |
| N9 | C10 | O11 | C12 | 177.4° | 180.0° |
| N9 | C10 | C12 | N16 | 3.2° | 0.0° |
| N9 | C10 | C12 | C13 | 175.4° | 180.0° |
| O11 | C10 | C12 | N16 | 174.3° | 180.0° |
| O11 | C10 | C12 | C13 | 7.0° | 0.0° |
| O11 | C10 | N9 | H35 | 172.3° | 174.5° |
| C10 | C12 | N16 | C13 | 178.8° | 180.0° |
| C10 | C12 | N16 | N15 | 178.4° | 179.8° |
| C10 | C12 | C13 | N26 | 3.8° | 0.0° |
| C10 | C12 | C13 | N14 | 178.4° | 179.8° |
| C12 | C10 | N9 | H35 | 10.1° | 5.5° |
| C12 | N16 | N15 | N14 | 0.2° | 0.1° |
| N16 | C12 | C13 | N26 | 177.4° | 180.0° |
| N16 | C12 | C13 | N14 | 0.4° | 0.2° |
| N15 | N16 | C12 | C13 | 0.4° | 0.2° |
| N16 | N15 | N14 | C13 | 0.0° | 0.1° |
| N16 | N15 | N14 | C17 | 179.0° | 179.9° |
| C12 | C13 | N14 | N15 | 0.3° | 0.2° |
| C12 | C13 | N26 | N14 | 177.4° | 179.7° |
| C12 | C13 | N14 | C17 | 179.1° | 179.8° |
| C12 | C13 | N26 | H41 | 180.0° | 179.7° |
| C12 | C13 | N26 | H42 | 60.0° | 0.3° |
| N15 | N14 | C13 | N26 | 177.7° | 180.0° |
| N15 | N14 | C13 | C17 | 178.7° | 180.0° |
| N15 | N14 | C17 | C18 | 110.5° | 90.0° |
| N15 | N14 | C17 | H37 | 10.1° | 150.0° |
| N15 | N14 | C17 | H36 | 129.0° | 30.0° |
| N26 | C13 | N14 | C17 | 1.0° | 0.0° |
| C13 | N26 | H41 | H42 | 120.0° | 180.0° |
| C13 | N14 | C17 | C18 | 70.9° | 90.0° |
| C13 | N14 | C17 | H37 | 168.6° | 30.0° |
| C13 | N14 | C17 | H36 | 49.7° | 150.0° |
| N14 | C13 | N26 | H41 | 2.6° | 0.0° |
| N14 | C13 | N26 | H42 | 117.5° | 180.0° |
| N14 | C17 | C18 | H37 | 120.5° | 120.0° |
| N14 | C17 | C18 | H36 | 120.6° | 120.0° |
| N14 | C17 | C18 | C19 | 7.1° | 95.3° |
| N14 | C17 | C18 | C23 | 169.7° | 85.0° |
| N14 | C17 | H37 | H36 | 118.2° | 120.0° |
| C17 | C18 | C19 | C23 | 176.9° | 179.7° |
| C17 | C18 | C19 | C20 | 176.5° | 180.0° |
| C17 | C18 | C23 | F24 | 7.3° | 0.0° |
| C17 | C18 | C23 | C22 | 174.4° | 180.0° |
| C18 | C17 | H37 | H36 | 118.3° | 120.0° |
| C17 | C18 | C19 | H38 | 3.6° | 0.0° |
| C18 | C19 | C20 | H38 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 2.8° | 0.1° |
| C19 | C18 | C23 | F24 | 175.7° | 179.8° |
| C19 | C18 | C23 | C22 | 2.6° | 0.3° |
| C19 | C18 | C17 | H37 | 113.4° | 24.7° |
| C19 | C18 | C17 | H36 | 127.7° | 144.8° |
| C18 | C19 | C20 | H39 | 177.2° | 179.7° |
| C20 | C19 | C18 | C23 | 0.5° | 0.2° |
| C19 | C20 | C21 | H39 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 4.2° | 0.3° |
| C19 | C20 | C21 | BR25 | 171.9° | 179.7° |
| C18 | C23 | F24 | C22 | 178.4° | 179.9° |
| C18 | C23 | C22 | C21 | 1.3° | 0.0° |
| C23 | C18 | C17 | H37 | 69.8° | 155.0° |
| C23 | C18 | C17 | H36 | 49.1° | 35.0° |
| C23 | C18 | C19 | H38 | 179.5° | 179.7° |
| C18 | C23 | C22 | H40 | 178.7° | 180.0° |
| C20 | C21 | C22 | C23 | 2.2° | 0.3° |
| C20 | C21 | C22 | BR25 | 176.1° | 180.0° |
| C21 | C20 | C19 | H38 | 177.2° | 180.0° |
| C20 | C21 | C22 | H40 | 177.8° | 179.7° |
| F24 | C23 | C22 | C21 | 176.9° | 180.0° |
| F24 | C23 | C22 | H40 | 3.1° | 0.1° |
| C23 | C22 | C21 | H40 | 180.0° | 180.0° |
| C23 | C22 | C21 | BR25 | 173.9° | 179.8° |
| C22 | C21 | C20 | H39 | 175.7° | 180.0° |
| BR25 | C21 | C20 | H39 | 8.1° | 0.1° |
| BR25 | C21 | C22 | H40 | 6.1° | 0.3° |
| H31 | C1 | H30 | H29 | 120.0° | 120.0° |
| H39 | C20 | C19 | H38 | 2.8° | 0.3° |
| H43 | C28 | H45 | H44 | 120.0° | 120.0° |
| H32 | C4 | C5 | H33 | 1.2° | 0.3° |
