A1EUU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR14 | C13 | sing | 1.89Å | 1.94Å | |
| C15 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.37Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | C11 | sing | 1.41Å | 1.37Å | Aromatic |
| C17 | C08 | sing | 1.47Å | 1.42Å | Aromatic |
| C11 | N10 | sing | 1.38Å | 1.36Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.52Å | |
| C08 | C09 | doub | 1.34Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| N10 | C09 | sing | 1.37Å | 1.32Å | Aromatic |
| N01 | C02 | sing | 1.38Å | 1.45Å | |
| N03 | C02 | doub | 1.33Å | 1.32Å | Aromatic |
| N03 | C04 | sing | 1.33Å | 1.33Å | Aromatic |
| C06 | O05 | sing | 1.43Å | 1.39Å | |
| C02 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| O05 | C04 | sing | 1.35Å | 1.39Å | |
| C04 | N18 | doub | 1.32Å | 1.32Å | Aromatic |
| C20 | N21 | sing | 1.36Å | 1.35Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.36Å | Aromatic |
| N18 | C19 | sing | 1.33Å | 1.35Å | Aromatic |
| N21 | C22 | doub | 1.30Å | 1.33Å | Aromatic |
| C19 | N23 | sing | 1.37Å | 1.35Å | Aromatic |
| C22 | N23 | sing | 1.36Å | 1.32Å | Aromatic |
| N23 | C24 | sing | 1.46Å | 1.44Å | |
| C24 | C31 | sing | 1.55Å | 1.30Å | |
| C24 | O25 | sing | 1.44Å | 1.57Å | |
| C31 | O32 | sing | 1.43Å | 1.43Å | |
| C31 | C29 | sing | 1.55Å | 1.66Å | |
| O25 | C26 | sing | 1.44Å | 1.56Å | |
| O28 | C27 | sing | 1.43Å | 1.40Å | |
| C29 | C26 | sing | 1.54Å | 1.31Å | |
| C29 | O30 | sing | 1.43Å | 1.43Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| N01 | H16 | sing | 0.97Å | 1.00Å | |
| N01 | H17 | sing | 0.97Å | 1.00Å | |
| N10 | H18 | sing | 0.97Å | 1.00Å | |
| O28 | H19 | sing | 0.97Å | 0.95Å | |
| O30 | H20 | sing | 0.97Å | 0.95Å | |
| O32 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR14 | C13 | C15 | 119.2° | 119.7° |
| BR14 | C13 | C12 | 120.6° | 119.7° |
| C13 | C15 | C16 | 120.2° | 120.5° |
| C15 | C13 | C12 | 120.2° | 120.6° |
| C13 | C15 | H1 | 119.9° | 119.8° |
| C15 | C16 | C17 | 119.8° | 119.8° |
| C16 | C15 | H1 | 119.9° | 119.7° |
| C15 | C16 | H11 | 120.1° | 120.1° |
| C13 | C12 | C11 | 119.6° | 119.8° |
| C13 | C12 | H10 | 120.2° | 120.1° |
| C16 | C17 | C11 | 120.2° | 120.0° |
| C16 | C17 | C08 | 133.4° | 134.0° |
| C17 | C16 | H11 | 120.1° | 120.2° |
| C12 | C11 | C17 | 120.1° | 119.3° |
| C12 | C11 | N10 | 131.8° | 133.5° |
| C11 | C12 | H10 | 120.2° | 120.1° |
| C11 | C17 | C08 | 106.5° | 106.0° |
| C17 | C11 | N10 | 108.1° | 107.2° |
| C17 | C08 | C07 | 126.6° | 126.5° |
| C17 | C08 | C09 | 106.7° | 107.0° |
| C11 | N10 | C09 | 110.9° | 109.9° |
| C11 | N10 | H18 | 124.5° | 125.1° |
| C07 | C08 | C09 | 126.7° | 126.5° |
| C08 | C07 | C06 | 111.4° | 109.5° |
| C08 | C07 | H7 | 109.0° | 109.5° |
| C08 | C07 | H8 | 109.0° | 109.4° |
| C08 | C09 | N10 | 107.8° | 109.9° |
| C08 | C09 | H9 | 126.1° | 125.0° |
| C07 | C06 | O05 | 107.6° | 109.5° |
| C07 | C06 | H5 | 109.9° | 109.4° |
| C07 | C06 | H6 | 109.9° | 109.5° |
| C06 | C07 | H7 | 109.0° | 109.5° |
| C06 | C07 | H8 | 109.0° | 109.4° |
| N10 | C09 | H9 | 126.1° | 125.0° |
| C09 | N10 | H18 | 124.5° | 125.1° |
| N01 | C02 | N03 | 120.4° | 120.7° |
| N01 | C02 | C20 | 119.9° | 120.7° |
| C02 | N01 | H16 | 109.5° | 120.0° |
| C02 | N01 | H17 | 109.5° | 120.0° |
| C02 | N03 | C04 | 119.6° | 121.1° |
| N03 | C02 | C20 | 119.7° | 118.6° |
| N03 | C04 | O05 | 119.2° | 118.8° |
| N03 | C04 | N18 | 122.5° | 122.3° |
| C06 | O05 | C04 | 113.4° | 117.0° |
| O05 | C06 | H5 | 110.0° | 109.5° |
| O05 | C06 | H6 | 109.9° | 109.5° |
| C02 | C20 | N21 | 134.8° | 134.6° |
| C02 | C20 | C19 | 118.5° | 118.3° |
| O05 | C04 | N18 | 118.2° | 118.9° |
| C04 | N18 | C19 | 120.6° | 120.6° |
| N21 | C20 | C19 | 106.7° | 107.2° |
| C20 | N21 | C22 | 108.4° | 109.4° |
| C20 | C19 | N18 | 119.0° | 119.2° |
| C20 | C19 | N23 | 107.3° | 106.0° |
| N18 | C19 | N23 | 133.8° | 134.8° |
| N21 | C22 | N23 | 109.2° | 110.0° |
| N21 | C22 | H2 | 125.4° | 125.0° |
| C19 | N23 | C22 | 108.5° | 107.4° |
| C19 | N23 | C24 | 125.9° | 126.2° |
| C22 | N23 | C24 | 125.6° | 126.3° |
| N23 | C22 | H2 | 125.4° | 125.0° |
| N23 | C24 | C31 | 109.4° | 110.6° |
| N23 | C24 | O25 | 108.1° | 110.6° |
| N23 | C24 | H3 | 110.5° | 110.7° |
| C31 | C24 | O25 | 107.1° | 103.5° |
| C24 | C31 | O32 | 108.4° | 110.9° |
| C24 | C31 | C29 | 108.6° | 102.1° |
| C31 | C24 | H3 | 112.9° | 110.6° |
| C24 | C31 | H15 | 112.8° | 110.9° |
| C24 | O25 | C26 | 106.6° | 107.0° |
| O25 | C24 | H3 | 108.7° | 110.6° |
| O32 | C31 | C29 | 108.8° | 110.9° |
| O32 | C31 | H15 | 110.6° | 110.8° |
| C31 | O32 | H21 | 109.5° | 114.0° |
| C31 | C29 | C26 | 108.2° | 104.2° |
| C31 | C29 | O30 | 108.4° | 110.5° |
| C31 | C29 | H14 | 107.8° | 110.7° |
| C29 | C31 | H15 | 107.6° | 110.9° |
| O25 | C26 | C29 | 106.2° | 107.3° |
| O25 | C26 | C27 | 109.5° | 109.9° |
| O25 | C26 | H4 | 109.1° | 110.0° |
| O28 | C27 | C26 | 108.2° | 109.5° |
| O28 | C27 | H12 | 109.8° | 109.5° |
| O28 | C27 | H13 | 109.8° | 109.5° |
| C27 | O28 | H19 | 109.5° | 114.0° |
| C26 | C29 | O30 | 108.7° | 110.4° |
| C29 | C26 | C27 | 109.4° | 109.9° |
| C29 | C26 | H4 | 113.0° | 109.9° |
| C26 | C29 | H14 | 112.8° | 110.5° |
| O30 | C29 | H14 | 110.8° | 110.4° |
| C29 | O30 | H20 | 109.5° | 114.0° |
| C27 | C26 | H4 | 109.5° | 109.9° |
| C26 | C27 | H12 | 109.8° | 109.5° |
| C26 | C27 | H13 | 109.8° | 109.5° |
| H5 | C06 | H6 | 109.5° | 109.5° |
| H7 | C07 | H8 | 109.5° | 109.5° |
| H12 | C27 | H13 | 109.5° | 109.5° |
| H16 | N01 | H17 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR14 | C13 | C15 | C12 | 179.7° | 179.7° |
| BR14 | C13 | C15 | C16 | 180.0° | 179.7° |
| BR14 | C13 | C12 | C11 | 179.8° | 179.7° |
| BR14 | C13 | C15 | H1 | 0.0° | 0.3° |
| BR14 | C13 | C12 | H10 | 0.2° | 0.3° |
| C13 | C15 | C16 | H1 | 180.0° | 180.0° |
| C13 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C13 | C12 | C11 | 0.1° | 0.0° |
| C15 | C13 | C12 | H10 | 179.9° | 180.0° |
| C13 | C15 | C16 | H11 | 179.7° | 179.9° |
| C16 | C15 | C13 | C12 | 0.3° | 0.0° |
| C15 | C16 | C17 | H11 | 180.0° | 179.9° |
| C15 | C16 | C17 | C11 | 0.1° | 0.0° |
| C15 | C16 | C17 | C08 | 179.9° | 180.0° |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C13 | C12 | C11 | C17 | 0.1° | 0.0° |
| C13 | C12 | C11 | N10 | 179.9° | 180.0° |
| C12 | C13 | C15 | H1 | 179.7° | 180.0° |
| C16 | C17 | C11 | C12 | 0.1° | 0.0° |
| C16 | C17 | C11 | C08 | 180.0° | 180.0° |
| C16 | C17 | C11 | N10 | 180.0° | 180.0° |
| C16 | C17 | C08 | C07 | 0.0° | 0.0° |
| C16 | C17 | C08 | C09 | 180.0° | 180.0° |
| C17 | C16 | C15 | H1 | 179.7° | 180.0° |
| C12 | C11 | C17 | N10 | 179.9° | 180.0° |
| C12 | C11 | C17 | C08 | 179.9° | 180.0° |
| C12 | C11 | N10 | C09 | 179.9° | 180.0° |
| C12 | C11 | N10 | H18 | 0.1° | 0.0° |
| C11 | C17 | C08 | C07 | 180.0° | 180.0° |
| C11 | C17 | C08 | C09 | 0.0° | 0.0° |
| C17 | C11 | N10 | C09 | 0.0° | 0.0° |
| C17 | C11 | C12 | H10 | 179.9° | 180.0° |
| C11 | C17 | C16 | H11 | 179.9° | 180.0° |
| C17 | C11 | N10 | H18 | 180.0° | 180.0° |
| C08 | C17 | C11 | N10 | 0.0° | 0.0° |
| C17 | C08 | C07 | C09 | 179.9° | 179.9° |
| C17 | C08 | C07 | C06 | 168.1° | 85.0° |
| C17 | C08 | C09 | N10 | 0.0° | 0.0° |
| C17 | C08 | C07 | H7 | 71.6° | 35.1° |
| C17 | C08 | C07 | H8 | 47.8° | 155.1° |
| C17 | C08 | C09 | H9 | 180.0° | 180.0° |
| C08 | C17 | C16 | H11 | 0.1° | 0.0° |
| C11 | N10 | C09 | C08 | 0.0° | 0.0° |
| C11 | N10 | C09 | H18 | 180.0° | 180.0° |
| C11 | N10 | C09 | H9 | 180.0° | 180.0° |
| N10 | C11 | C12 | H10 | 0.1° | 0.0° |
| C08 | C07 | C06 | H7 | 120.3° | 120.1° |
| C08 | C07 | C06 | H8 | 120.3° | 119.9° |
| C07 | C08 | C09 | N10 | 180.0° | 180.0° |
| C08 | C07 | C06 | O05 | 143.6° | 180.0° |
| C08 | C07 | C06 | H5 | 23.9° | 60.0° |
| C08 | C07 | C06 | H6 | 96.7° | 60.0° |
| C08 | C07 | H7 | H8 | 119.1° | 120.0° |
| C07 | C08 | C09 | H9 | 0.0° | 0.1° |
| C09 | C08 | C07 | C06 | 11.8° | 94.9° |
| C08 | C09 | N10 | H9 | 180.0° | 179.9° |
| C09 | C08 | C07 | H7 | 108.5° | 145.0° |
| C09 | C08 | C07 | H8 | 132.1° | 25.0° |
| C08 | C09 | N10 | H18 | 180.0° | 179.9° |
| C07 | C06 | O05 | H5 | 119.7° | 119.9° |
| C07 | C06 | O05 | H6 | 119.7° | 120.0° |
| C07 | C06 | O05 | C04 | 139.5° | 180.0° |
| C07 | C06 | H5 | H6 | 120.9° | 120.0° |
| C06 | C07 | H7 | H8 | 119.1° | 120.0° |
| N01 | C02 | N03 | C20 | 179.7° | 180.0° |
| N01 | C02 | N03 | C04 | 179.8° | 180.0° |
| N01 | C02 | C20 | N21 | 0.4° | 0.0° |
| N01 | C02 | C20 | C19 | 179.9° | 179.7° |
| C02 | N01 | H16 | H17 | 120.1° | 180.0° |
| C02 | N03 | C04 | O05 | 179.6° | 179.9° |
| C02 | N03 | C04 | N18 | 0.3° | 0.5° |
| N03 | C02 | C20 | N21 | 180.0° | 179.9° |
| N03 | C02 | C20 | C19 | 0.4° | 0.3° |
| N03 | C02 | N01 | H16 | 0.0° | 179.9° |
| N03 | C02 | N01 | H17 | 120.0° | 0.0° |
| N03 | C04 | O05 | C06 | 64.1° | 0.5° |
| C04 | N03 | C02 | C20 | 0.2° | 0.0° |
| N03 | C04 | O05 | N18 | 179.4° | 179.5° |
| N03 | C04 | N18 | C19 | 0.4° | 0.6° |
| C06 | O05 | C04 | N18 | 116.5° | 180.0° |
| O05 | C06 | H5 | H6 | 120.9° | 120.1° |
| O05 | C06 | C07 | H7 | 96.1° | 59.9° |
| O05 | C06 | C07 | H8 | 23.3° | 60.0° |
| C02 | C20 | N21 | C19 | 179.6° | 179.7° |
| C02 | C20 | C19 | N18 | 0.3° | 0.2° |
| C02 | C20 | N21 | C22 | 179.8° | 179.7° |
| C02 | C20 | C19 | N23 | 179.8° | 179.8° |
| C20 | C02 | N01 | H16 | 179.7° | 0.0° |
| C20 | C02 | N01 | H17 | 60.3° | 180.0° |
| O05 | C04 | N18 | C19 | 179.8° | 180.0° |
| C04 | O05 | C06 | H5 | 100.8° | 60.1° |
| C04 | O05 | C06 | H6 | 19.8° | 60.0° |
| C04 | N18 | C19 | C20 | 0.2° | 0.2° |
| C04 | N18 | C19 | N23 | 179.7° | 179.8° |
| N21 | C20 | C19 | N18 | 179.9° | 180.0° |
| N21 | C20 | C19 | N23 | 0.2° | 0.0° |
| C20 | N21 | C22 | N23 | 0.2° | 0.0° |
| C20 | N21 | C22 | H2 | 179.8° | 179.9° |
| C20 | C19 | N18 | N23 | 179.9° | 180.0° |
| C19 | C20 | N21 | C22 | 0.2° | 0.0° |
| C20 | C19 | N23 | C22 | 0.1° | 0.0° |
| C20 | C19 | N23 | C24 | 179.8° | 180.0° |
| N18 | C19 | N23 | C22 | 180.0° | 179.9° |
| N18 | C19 | N23 | C24 | 0.3° | 0.0° |
| N21 | C22 | N23 | C19 | 0.0° | 0.0° |
| N21 | C22 | N23 | H2 | 180.0° | 179.9° |
| N21 | C22 | N23 | C24 | 179.6° | 180.0° |
| C19 | N23 | C22 | C24 | 179.7° | 180.0° |
| C19 | N23 | C24 | C31 | 95.5° | 85.0° |
| C19 | N23 | C24 | O25 | 148.2° | 161.0° |
| C19 | N23 | C22 | H2 | 179.9° | 179.9° |
| C19 | N23 | C24 | H3 | 29.3° | 38.0° |
| C22 | N23 | C24 | C31 | 84.8° | 95.0° |
| C22 | N23 | C24 | O25 | 31.4° | 19.1° |
| C22 | N23 | C24 | H3 | 150.3° | 142.0° |
| N23 | C24 | C31 | O25 | 116.9° | 118.5° |
| N23 | C24 | C31 | H3 | 123.5° | 123.0° |
| N23 | C24 | O25 | H3 | 120.0° | 123.0° |
| N23 | C24 | C31 | O32 | 131.9° | 86.3° |
| N23 | C24 | C31 | C29 | 110.2° | 155.5° |
| N23 | C24 | O25 | C26 | 121.2° | 158.6° |
| C24 | N23 | C22 | H2 | 0.4° | 0.1° |
| N23 | C24 | C31 | H15 | 9.0° | 37.3° |
| C31 | C24 | O25 | H3 | 122.3° | 118.5° |
| C24 | C31 | O32 | C29 | 117.9° | 112.7° |
| C24 | C31 | O32 | H15 | 124.1° | 123.6° |
| C24 | C31 | C29 | H15 | 122.3° | 118.2° |
| C31 | C24 | O25 | C26 | 3.5° | 40.1° |
| C24 | C31 | C29 | C26 | 17.2° | 20.9° |
| C24 | C31 | C29 | O30 | 134.9° | 97.8° |
| C24 | C31 | C29 | H14 | 105.1° | 139.6° |
| C24 | C31 | O32 | H21 | 180.0° | 180.0° |
| O25 | C24 | C31 | O32 | 111.2° | 155.2° |
| O25 | C24 | C31 | C29 | 6.7° | 37.0° |
| C24 | O25 | C26 | C29 | 14.6° | 26.6° |
| C24 | O25 | C26 | C27 | 132.7° | 145.9° |
| C24 | O25 | C26 | H4 | 107.4° | 92.9° |
| O25 | C24 | C31 | H15 | 125.9° | 81.2° |
| O32 | C31 | C29 | H15 | 119.9° | 123.6° |
| O32 | C31 | C29 | C26 | 100.6° | 139.1° |
| O32 | C31 | C29 | O30 | 17.2° | 20.4° |
| O32 | C31 | C24 | H3 | 8.4° | 36.7° |
| O32 | C31 | C29 | H14 | 137.2° | 102.2° |
| C31 | C29 | C26 | O25 | 18.1° | 2.1° |
| C31 | C29 | C26 | O30 | 117.5° | 118.7° |
| C31 | C29 | C26 | H14 | 119.2° | 118.9° |
| C31 | C29 | O30 | H14 | 118.1° | 122.7° |
| C31 | C29 | C26 | C27 | 136.2° | 121.5° |
| C29 | C31 | C24 | H3 | 126.4° | 81.5° |
| C31 | C29 | C26 | H4 | 101.5° | 117.5° |
| C31 | C29 | O30 | H20 | 180.0° | 176.3° |
| C29 | C31 | O32 | H21 | 62.2° | 67.3° |
| O25 | C26 | C27 | O28 | 32.3° | 66.9° |
| O25 | C26 | C29 | C27 | 118.1° | 119.4° |
| O25 | C26 | C29 | H4 | 119.6° | 119.6° |
| O25 | C26 | C29 | O30 | 135.7° | 120.7° |
| O25 | C26 | C27 | H4 | 119.6° | 121.2° |
| C26 | O25 | C24 | H3 | 118.8° | 78.4° |
| O25 | C26 | C27 | H12 | 152.1° | 173.1° |
| O25 | C26 | C27 | H13 | 87.5° | 53.1° |
| O25 | C26 | C29 | H14 | 101.0° | 116.8° |
| O28 | C27 | C26 | C29 | 83.7° | 175.3° |
| O28 | C27 | C26 | H12 | 119.8° | 120.0° |
| O28 | C27 | C26 | H13 | 119.8° | 120.0° |
| O28 | C27 | C26 | H4 | 151.9° | 54.3° |
| O28 | C27 | H12 | H13 | 120.6° | 120.0° |
| C26 | C29 | O30 | H14 | 124.5° | 122.5° |
| C29 | C26 | C27 | H4 | 124.4° | 121.0° |
| C29 | C26 | C27 | H12 | 36.1° | 55.3° |
| C29 | C26 | C27 | H13 | 156.5° | 64.7° |
| C26 | C29 | C31 | H15 | 139.5° | 97.3° |
| C26 | C29 | O30 | H20 | 62.6° | 61.5° |
| O30 | C29 | C26 | C27 | 106.3° | 119.9° |
| O30 | C29 | C26 | H4 | 16.1° | 1.2° |
| O30 | C29 | C31 | H15 | 102.7° | 144.0° |
| C26 | C27 | H12 | H13 | 120.6° | 120.0° |
| C27 | C26 | C29 | H14 | 17.0° | 2.6° |
| C26 | C27 | O28 | H19 | 180.0° | 180.0° |
| H1 | C15 | C16 | H11 | 0.3° | 0.1° |
| H3 | C24 | C31 | H15 | 114.5° | 160.3° |
| H4 | C26 | C27 | H12 | 88.3° | 65.7° |
| H4 | C26 | C27 | H13 | 32.1° | 174.3° |
| H4 | C26 | C29 | H14 | 139.4° | 123.6° |
| H5 | C06 | C07 | H7 | 144.2° | 60.0° |
| H5 | C06 | C07 | H8 | 96.4° | 180.0° |
| H6 | C06 | C07 | H7 | 23.6° | 180.0° |
| H6 | C06 | C07 | H8 | 143.0° | 60.0° |
| H9 | C09 | N10 | H18 | 0.0° | 0.0° |
| H12 | C27 | O28 | H19 | 60.2° | 60.0° |
| H13 | C27 | O28 | H19 | 60.2° | 60.0° |
| H14 | C29 | C31 | H15 | 17.3° | 21.4° |
| H14 | C29 | O30 | H20 | 61.9° | 61.0° |
| H15 | C31 | O32 | H21 | 55.8° | 56.4° |
