A1BUJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O36 | C2 | doub | 1.21Å | 1.25Å | |
| BR13 | C12 | sing | 1.89Å | 1.88Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.51Å | |
| C2 | O1 | sing | 1.35Å | 1.24Å | |
| C12 | O14 | sing | 1.34Å | 1.36Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.34Å | Aromatic |
| C3 | C35 | doub | 1.40Å | 1.39Å | Aromatic |
| O14 | C9 | sing | 1.34Å | 1.38Å | Aromatic |
| C6 | O7 | sing | 1.36Å | 1.37Å | |
| C6 | C34 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| O7 | C8 | sing | 1.43Å | 1.45Å | |
| C9 | C10 | doub | 1.34Å | 1.35Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C35 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | N33 | sing | 1.40Å | 1.42Å | |
| C8 | C15 | sing | 1.51Å | 1.50Å | |
| N33 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| N33 | C26 | sing | 1.36Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.32Å | 1.37Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.48Å | 1.48Å | |
| C26 | C21 | doub | 1.37Å | 1.38Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | N17 | sing | 1.46Å | 1.46Å | |
| C16 | N17 | sing | 1.40Å | 1.39Å | |
| C16 | C21 | sing | 1.49Å | 1.42Å | Aromatic |
| C27 | C32 | doub | 1.40Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| N17 | C19 | sing | 1.35Å | 1.39Å | |
| C21 | C22 | sing | 1.47Å | 1.44Å | |
| C32 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | O20 | doub | 1.22Å | 1.21Å | |
| C19 | N23 | sing | 1.34Å | 1.38Å | |
| C22 | N23 | sing | 1.36Å | 1.39Å | |
| C22 | O25 | doub | 1.22Å | 1.22Å | |
| N23 | C24 | sing | 1.47Å | 1.46Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.08Å | 1.08Å | |
| C29 | H10 | sing | 1.08Å | 1.08Å | |
| C30 | H11 | sing | 1.08Å | 1.08Å | |
| C31 | H12 | sing | 1.08Å | 1.08Å | |
| C32 | H13 | sing | 1.08Å | 1.08Å | |
| C35 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O36 | C2 | C3 | 117.3° | 120.0° |
| O36 | C2 | O1 | 124.3° | 120.0° |
| BR13 | C12 | O14 | 116.2° | 125.8° |
| BR13 | C12 | C11 | 131.9° | 125.8° |
| C5 | C4 | C3 | 121.0° | 120.3° |
| C4 | C5 | C6 | 119.2° | 120.4° |
| C5 | C4 | H15 | 119.5° | 119.8° |
| C4 | C5 | H16 | 120.4° | 119.8° |
| C4 | C3 | C2 | 120.1° | 120.2° |
| C4 | C3 | C35 | 119.7° | 119.7° |
| C3 | C4 | H15 | 119.5° | 119.9° |
| C5 | C6 | O7 | 116.6° | 119.9° |
| C5 | C6 | C34 | 120.8° | 119.3° |
| C6 | C5 | H16 | 120.4° | 119.8° |
| C3 | C2 | O1 | 118.4° | 120.0° |
| C2 | C3 | C35 | 120.2° | 120.1° |
| C2 | O1 | H18 | 109.5° | 117.0° |
| O14 | C12 | C11 | 111.9° | 108.4° |
| C12 | O14 | C9 | 105.4° | 109.4° |
| C12 | C11 | C10 | 105.7° | 106.8° |
| C12 | C11 | H2 | 127.2° | 126.6° |
| C3 | C35 | C34 | 119.6° | 119.6° |
| C3 | C35 | H14 | 120.2° | 120.2° |
| O14 | C9 | C10 | 109.8° | 108.5° |
| O14 | C9 | C8 | 118.9° | 125.8° |
| O7 | C6 | C34 | 122.4° | 120.8° |
| C6 | O7 | C8 | 117.9° | 119.6° |
| C6 | C34 | C35 | 119.7° | 120.7° |
| C6 | C34 | N33 | 115.7° | 117.5° |
| C11 | C10 | C9 | 107.1° | 106.8° |
| C11 | C10 | H1 | 126.4° | 126.6° |
| C10 | C11 | H2 | 127.1° | 126.6° |
| O7 | C8 | C9 | 110.6° | 109.9° |
| O7 | C8 | C15 | 110.1° | 108.4° |
| O7 | C8 | H17 | 107.5° | 109.7° |
| C10 | C9 | C8 | 131.2° | 125.8° |
| C9 | C10 | H1 | 126.4° | 126.6° |
| C9 | C8 | C15 | 114.6° | 109.6° |
| C9 | C8 | H17 | 106.8° | 109.6° |
| C35 | C34 | N33 | 124.6° | 121.8° |
| C34 | C35 | H14 | 120.2° | 120.2° |
| C34 | N33 | C15 | 120.8° | 119.9° |
| C34 | N33 | C26 | 129.8° | 129.7° |
| C8 | C15 | N33 | 119.1° | 120.6° |
| C8 | C15 | C16 | 134.4° | 130.3° |
| C15 | C8 | H17 | 106.9° | 109.6° |
| C15 | N33 | C26 | 109.3° | 110.3° |
| N33 | C15 | C16 | 106.5° | 109.0° |
| N33 | C26 | C27 | 124.7° | 126.3° |
| N33 | C26 | C21 | 106.7° | 107.5° |
| C15 | C16 | N17 | 130.2° | 134.7° |
| C15 | C16 | C21 | 109.8° | 106.6° |
| C29 | C28 | C27 | 120.5° | 119.8° |
| C28 | C29 | C30 | 120.4° | 120.1° |
| C29 | C28 | H9 | 119.8° | 120.1° |
| C28 | C29 | H10 | 119.8° | 119.9° |
| C28 | C27 | C26 | 120.5° | 120.2° |
| C28 | C27 | C32 | 118.7° | 119.7° |
| C27 | C28 | H9 | 119.8° | 120.1° |
| C27 | C26 | C21 | 128.2° | 126.2° |
| C26 | C27 | C32 | 120.7° | 120.1° |
| C26 | C21 | C16 | 107.7° | 106.6° |
| C26 | C21 | C22 | 131.9° | 134.2° |
| C29 | C30 | C31 | 119.7° | 120.3° |
| C30 | C29 | H10 | 119.8° | 119.9° |
| C29 | C30 | H11 | 120.1° | 119.8° |
| C18 | N17 | C16 | 121.7° | 121.4° |
| C18 | N17 | C19 | 116.9° | 121.3° |
| N17 | C18 | H3 | 109.5° | 109.5° |
| N17 | C18 | H4 | 109.5° | 109.5° |
| N17 | C18 | H5 | 109.4° | 109.5° |
| N17 | C16 | C21 | 120.0° | 118.8° |
| C16 | N17 | C19 | 121.3° | 117.3° |
| C16 | C21 | C22 | 120.2° | 119.2° |
| C27 | C32 | C31 | 120.4° | 119.9° |
| C27 | C32 | H13 | 119.8° | 120.1° |
| C30 | C31 | C32 | 120.4° | 120.1° |
| C31 | C30 | H11 | 120.2° | 119.9° |
| C30 | C31 | H12 | 119.8° | 119.9° |
| N17 | C19 | O20 | 121.4° | 117.3° |
| N17 | C19 | N23 | 117.3° | 125.5° |
| C21 | C22 | N23 | 115.3° | 115.4° |
| C21 | C22 | O25 | 125.2° | 122.3° |
| C32 | C31 | H12 | 119.8° | 119.9° |
| C31 | C32 | H13 | 119.8° | 120.1° |
| O20 | C19 | N23 | 121.3° | 117.3° |
| C19 | N23 | C22 | 125.6° | 123.8° |
| C19 | N23 | C24 | 117.0° | 118.1° |
| N23 | C22 | O25 | 119.5° | 122.3° |
| C22 | N23 | C24 | 117.3° | 118.1° |
| N23 | C24 | H6 | 109.5° | 109.5° |
| N23 | C24 | H7 | 109.4° | 109.5° |
| N23 | C24 | H8 | 109.5° | 109.5° |
| H3 | C18 | H4 | 109.5° | 109.4° |
| H3 | C18 | H5 | 109.5° | 109.4° |
| H4 | C18 | H5 | 109.5° | 109.5° |
| H6 | C24 | H7 | 109.5° | 109.4° |
| H6 | C24 | H8 | 109.5° | 109.5° |
| H7 | C24 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O36 | C2 | C3 | C4 | 10.2° | 180.0° |
| O36 | C2 | C3 | O1 | 179.6° | 180.0° |
| O36 | C2 | C3 | C35 | 172.2° | 0.0° |
| O36 | C2 | O1 | H18 | 0.0° | 0.0° |
| BR13 | C12 | O14 | C11 | 179.6° | 179.8° |
| BR13 | C12 | O14 | C9 | 179.5° | 180.0° |
| BR13 | C12 | C11 | C10 | 179.5° | 179.8° |
| BR13 | C12 | C11 | H2 | 0.5° | 0.2° |
| C5 | C4 | C3 | H15 | 180.0° | 180.0° |
| C4 | C5 | C6 | H16 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 177.2° | 179.2° |
| C5 | C4 | C3 | C35 | 0.4° | 0.8° |
| C4 | C5 | C6 | O7 | 173.9° | 177.9° |
| C4 | C5 | C6 | C34 | 0.6° | 1.1° |
| C3 | C4 | C5 | C6 | 0.1° | 0.5° |
| C4 | C3 | C2 | C35 | 177.6° | 180.0° |
| C4 | C3 | C2 | O1 | 169.4° | 0.0° |
| C4 | C3 | C35 | C34 | 0.3° | 0.4° |
| C4 | C3 | C35 | H14 | 179.7° | 179.6° |
| C3 | C4 | C5 | H16 | 179.9° | 179.5° |
| C5 | C6 | O7 | C34 | 174.5° | 178.9° |
| C5 | C6 | O7 | C8 | 145.3° | 148.5° |
| C5 | C6 | C34 | C35 | 0.7° | 2.3° |
| C5 | C6 | C34 | N33 | 178.1° | 178.4° |
| C6 | C5 | C4 | H15 | 179.9° | 179.6° |
| C2 | C3 | C35 | C34 | 177.3° | 179.6° |
| C2 | C3 | C35 | H14 | 2.7° | 0.4° |
| C2 | C3 | C4 | H15 | 2.8° | 0.8° |
| C3 | C2 | O1 | H18 | 179.6° | 180.0° |
| O1 | C2 | C3 | C35 | 8.2° | 180.0° |
| O14 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | O14 | C9 | C10 | 0.1° | 0.4° |
| C12 | O14 | C9 | C8 | 177.3° | 179.8° |
| O14 | C12 | C11 | H2 | 180.0° | 179.9° |
| C11 | C12 | O14 | C9 | 0.1° | 0.2° |
| C12 | C11 | C10 | H2 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.2° |
| C12 | C11 | C10 | H1 | 180.0° | 180.0° |
| C3 | C35 | C34 | C6 | 0.3° | 2.0° |
| C3 | C35 | C34 | H14 | 180.0° | 180.0° |
| C3 | C35 | C34 | N33 | 177.4° | 178.8° |
| C35 | C3 | C4 | H15 | 179.6° | 179.2° |
| O14 | C9 | C10 | C11 | 0.1° | 0.4° |
| O14 | C9 | C8 | O7 | 62.3° | 39.2° |
| O14 | C9 | C10 | C8 | 176.9° | 179.9° |
| O14 | C9 | C8 | C15 | 172.5° | 79.8° |
| O14 | C9 | C10 | H1 | 179.9° | 179.8° |
| O14 | C9 | C8 | H17 | 54.3° | 159.8° |
| C6 | O7 | C8 | C9 | 86.1° | 77.5° |
| O7 | C6 | C34 | C35 | 173.5° | 176.6° |
| O7 | C6 | C34 | N33 | 3.9° | 2.6° |
| C6 | O7 | C8 | C15 | 41.6° | 42.3° |
| O7 | C6 | C5 | H16 | 6.1° | 2.1° |
| C6 | O7 | C8 | H17 | 157.7° | 162.0° |
| C34 | C6 | O7 | C8 | 29.2° | 32.6° |
| C6 | C34 | C35 | N33 | 177.1° | 179.2° |
| C6 | C34 | N33 | C15 | 21.0° | 12.1° |
| C6 | C34 | N33 | C26 | 161.9° | 167.4° |
| C6 | C34 | C35 | H14 | 179.7° | 178.0° |
| C34 | C6 | C5 | H16 | 179.3° | 179.0° |
| C11 | C10 | C9 | H1 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 176.8° | 179.8° |
| O7 | C8 | C9 | C10 | 121.0° | 140.9° |
| O7 | C8 | C9 | C15 | 125.2° | 119.1° |
| O7 | C8 | C9 | H17 | 116.6° | 120.6° |
| O7 | C8 | C15 | H17 | 116.5° | 119.7° |
| O7 | C8 | C15 | N33 | 24.8° | 27.1° |
| O7 | C8 | C15 | C16 | 152.4° | 153.3° |
| C10 | C9 | C8 | C15 | 4.2° | 100.0° |
| C9 | C10 | C11 | H2 | 179.9° | 179.7° |
| C10 | C9 | C8 | H17 | 122.4° | 20.4° |
| C9 | C8 | C15 | H17 | 118.1° | 120.4° |
| C9 | C8 | C15 | N33 | 100.7° | 92.8° |
| C9 | C8 | C15 | C16 | 82.2° | 86.7° |
| C8 | C9 | C10 | H1 | 3.2° | 0.0° |
| C35 | C34 | N33 | C15 | 156.2° | 168.7° |
| C35 | C34 | N33 | C26 | 20.9° | 11.8° |
| C34 | N33 | C15 | C8 | 5.5° | 1.6° |
| C34 | N33 | C15 | C26 | 177.6° | 179.6° |
| C34 | N33 | C15 | C16 | 176.6° | 178.8° |
| C34 | N33 | C26 | C27 | 11.3° | 1.2° |
| C34 | N33 | C26 | C21 | 175.9° | 178.9° |
| N33 | C34 | C35 | H14 | 2.6° | 1.2° |
| C8 | C15 | N33 | C16 | 177.9° | 179.6° |
| C8 | C15 | N33 | C26 | 176.8° | 178.8° |
| C8 | C15 | C16 | N17 | 5.1° | 0.8° |
| C8 | C15 | C16 | C21 | 177.2° | 178.9° |
| C15 | N33 | C26 | C27 | 171.4° | 179.3° |
| C15 | N33 | C26 | C21 | 1.4° | 0.6° |
| N33 | C15 | C16 | N17 | 177.5° | 179.7° |
| N33 | C15 | C16 | C21 | 0.3° | 0.7° |
| N33 | C15 | C8 | H17 | 141.3° | 146.8° |
| C26 | N33 | C15 | C16 | 1.1° | 0.8° |
| N33 | C26 | C27 | C28 | 53.1° | 122.3° |
| N33 | C26 | C27 | C21 | 171.2° | 179.9° |
| N33 | C26 | C21 | C16 | 1.3° | 0.2° |
| N33 | C26 | C27 | C32 | 131.1° | 57.4° |
| N33 | C26 | C21 | C22 | 174.8° | 179.8° |
| C15 | C16 | C21 | C26 | 0.6° | 0.3° |
| C15 | C16 | N17 | C18 | 3.1° | 0.4° |
| C15 | C16 | N17 | C21 | 177.6° | 179.6° |
| C15 | C16 | N17 | C19 | 176.4° | 179.6° |
| C15 | C16 | C21 | C22 | 176.0° | 179.7° |
| C16 | C15 | C8 | H17 | 35.9° | 33.6° |
| C29 | C28 | C27 | H9 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 175.9° | 180.0° |
| C28 | C29 | C30 | H10 | 180.0° | 179.9° |
| C29 | C28 | C27 | C32 | 0.0° | 0.2° |
| C28 | C29 | C30 | C31 | 0.0° | 0.0° |
| C28 | C29 | C30 | H11 | 179.9° | 180.0° |
| C28 | C27 | C26 | C32 | 175.8° | 179.8° |
| C28 | C27 | C26 | C21 | 118.1° | 57.6° |
| C27 | C28 | C29 | C30 | 0.1° | 0.0° |
| C28 | C27 | C32 | C31 | 0.0° | 0.5° |
| C27 | C28 | C29 | H10 | 179.9° | 179.9° |
| C28 | C27 | C32 | H13 | 179.9° | 179.7° |
| C27 | C26 | C21 | C16 | 171.2° | 179.7° |
| C27 | C26 | C21 | C22 | 12.7° | 0.3° |
| C26 | C27 | C32 | C31 | 175.8° | 179.7° |
| C26 | C27 | C28 | H9 | 4.1° | 0.0° |
| C26 | C27 | C32 | H13 | 4.2° | 0.1° |
| C26 | C21 | C16 | N17 | 178.7° | 180.0° |
| C26 | C21 | C16 | C22 | 176.6° | 180.0° |
| C21 | C26 | C27 | C32 | 57.6° | 122.6° |
| C26 | C21 | C22 | N23 | 175.2° | 180.0° |
| C26 | C21 | C22 | O25 | 2.7° | 0.0° |
| C29 | C30 | C31 | H11 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.0° | 0.3° |
| C30 | C29 | C28 | H9 | 179.9° | 180.0° |
| C29 | C30 | C31 | H12 | 180.0° | 180.0° |
| C18 | N17 | C16 | C19 | 179.5° | 180.0° |
| C18 | N17 | C16 | C21 | 179.4° | 180.0° |
| C18 | N17 | C19 | O20 | 3.5° | 0.0° |
| C18 | N17 | C19 | N23 | 177.2° | 180.0° |
| N17 | C18 | H3 | H4 | 120.0° | 120.0° |
| N17 | C18 | H3 | H5 | 120.0° | 120.0° |
| N17 | C18 | H4 | H5 | 120.0° | 120.0° |
| N17 | C16 | C21 | C22 | 2.1° | 0.0° |
| C16 | N17 | C19 | O20 | 177.0° | 180.0° |
| C16 | N17 | C19 | N23 | 2.3° | 0.0° |
| C16 | N17 | C18 | H3 | 180.0° | 84.8° |
| C16 | N17 | C18 | H4 | 60.0° | 155.2° |
| C16 | N17 | C18 | H5 | 60.0° | 35.2° |
| C21 | C16 | N17 | C19 | 1.2° | 0.0° |
| C16 | C21 | C22 | N23 | 0.5° | 0.0° |
| C16 | C21 | C22 | O25 | 178.3° | 180.0° |
| C27 | C32 | C31 | C30 | 0.1° | 0.6° |
| C27 | C32 | C31 | H13 | 180.0° | 179.7° |
| C32 | C27 | C28 | H9 | 180.0° | 179.8° |
| C27 | C32 | C31 | H12 | 180.0° | 179.7° |
| C30 | C31 | C32 | H12 | 180.0° | 179.7° |
| C31 | C30 | C29 | H10 | 179.9° | 180.0° |
| C30 | C31 | C32 | H13 | 179.9° | 179.7° |
| N17 | C19 | O20 | N23 | 179.3° | 179.9° |
| N17 | C19 | N23 | C22 | 5.3° | 0.1° |
| N17 | C19 | N23 | C24 | 170.7° | 180.0° |
| C19 | N17 | C18 | H3 | 0.5° | 95.2° |
| C19 | N17 | C18 | H4 | 120.5° | 24.8° |
| C19 | N17 | C18 | H5 | 119.5° | 144.8° |
| C21 | C22 | N23 | C19 | 4.3° | 0.1° |
| C21 | C22 | N23 | O25 | 178.0° | 180.0° |
| C21 | C22 | N23 | C24 | 171.7° | 180.0° |
| C32 | C31 | C30 | H11 | 180.0° | 179.7° |
| O20 | C19 | N23 | C22 | 174.0° | 180.0° |
| O20 | C19 | N23 | C24 | 10.0° | 0.1° |
| C19 | N23 | C22 | C24 | 176.0° | 179.9° |
| C19 | N23 | C22 | O25 | 177.7° | 180.0° |
| C19 | N23 | C24 | H6 | 180.0° | 0.1° |
| C19 | N23 | C24 | H7 | 60.0° | 120.0° |
| C19 | N23 | C24 | H8 | 60.0° | 120.0° |
| C22 | N23 | C24 | H6 | 3.6° | 180.0° |
| C22 | N23 | C24 | H7 | 123.6° | 60.0° |
| C22 | N23 | C24 | H8 | 116.4° | 59.9° |
| O25 | C22 | N23 | C24 | 6.3° | 0.0° |
| N23 | C24 | H6 | H7 | 120.0° | 120.0° |
| N23 | C24 | H6 | H8 | 120.0° | 120.1° |
| N23 | C24 | H7 | H8 | 120.0° | 120.0° |
| H1 | C10 | C11 | H2 | 0.0° | 0.1° |
| H3 | C18 | H4 | H5 | 120.0° | 119.9° |
| H6 | C24 | H7 | H8 | 120.0° | 120.0° |
| H9 | C28 | C29 | H10 | 0.1° | 0.1° |
| H10 | C29 | C30 | H11 | 0.1° | 0.1° |
| H11 | C30 | C31 | H12 | 0.0° | 0.0° |
| H12 | C31 | C32 | H13 | 0.1° | 0.0° |
| H15 | C4 | C5 | H16 | 0.1° | 0.4° |
