0YP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O03 | sing | 1.43Å | 1.45Å | |
| C6 | C7 | sing | 1.53Å | 1.49Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.46Å | |
| O03 | C11 | sing | 1.36Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C8 | N2 | sing | 1.47Å | 1.38Å | |
| C12 | C11 | doub | 1.39Å | 1.50Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.36Å | Aromatic |
| BR1 | C9 | sing | 1.89Å | 1.94Å | |
| C11 | C10 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | N2 | sing | 1.47Å | 1.41Å | |
| N2 | C3 | sing | 1.35Å | 1.43Å | |
| C13 | C14 | doub | 1.39Å | 1.49Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.51Å | |
| C10 | C15 | doub | 1.40Å | 1.49Å | Aromatic |
| C9 | C2 | doub | 1.36Å | 1.49Å | |
| C3 | C2 | sing | 1.47Å | 1.49Å | |
| C3 | O2 | doub | 1.22Å | 1.22Å | |
| C2 | N1 | sing | 1.40Å | 1.43Å | |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.22Å | |
| N1 | C1 | sing | 1.35Å | 1.44Å | |
| C1 | C16 | sing | 1.48Å | 1.50Å | |
| C16 | C17 | doub | 1.40Å | 1.37Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.49Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.49Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.36Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.50Å | Aromatic |
| C19 | N01 | sing | 1.48Å | 1.29Å | |
| N01 | O02 | doub | 1.22Å | 1.24Å | |
| N01 | O01 | sing | 1.22Å | 1.24Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C02 | H01 | sing | 1.09Å | 1.10Å | |
| C02 | H04 | sing | 1.09Å | 1.10Å | |
| C02 | H05 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | O03 | C11 | 120.2° | 117.0° |
| O03 | C02 | H01 | 109.5° | 109.5° |
| O03 | C02 | H04 | 109.5° | 109.5° |
| O03 | C02 | H05 | 109.5° | 109.4° |
| C7 | C6 | C5 | 111.2° | 109.6° |
| C6 | C7 | C8 | 112.1° | 109.4° |
| C7 | C6 | H7 | 109.1° | 109.4° |
| C7 | C6 | H8 | 109.0° | 109.5° |
| C6 | C7 | H9 | 108.8° | 109.5° |
| C6 | C7 | H10 | 108.8° | 109.5° |
| C6 | C5 | C4 | 111.5° | 109.3° |
| C6 | C5 | H5 | 109.0° | 109.5° |
| C6 | C5 | H6 | 108.9° | 109.5° |
| C5 | C6 | H7 | 109.1° | 109.3° |
| C5 | C6 | H8 | 109.1° | 109.6° |
| C7 | C8 | N2 | 111.8° | 109.0° |
| C8 | C7 | H9 | 108.8° | 109.6° |
| C8 | C7 | H10 | 108.8° | 109.4° |
| C7 | C8 | H11 | 108.9° | 109.6° |
| C7 | C8 | H12 | 108.9° | 109.6° |
| O03 | C11 | C12 | 114.5° | 120.2° |
| O03 | C11 | C10 | 125.2° | 120.1° |
| C5 | C4 | N2 | 109.6° | 108.8° |
| C5 | C4 | H3 | 109.4° | 109.6° |
| C5 | C4 | H4 | 109.4° | 109.7° |
| C4 | C5 | H5 | 109.0° | 109.5° |
| C4 | C5 | H6 | 109.0° | 109.5° |
| C8 | N2 | C4 | 119.8° | 118.7° |
| C8 | N2 | C3 | 120.6° | 120.7° |
| N2 | C8 | H11 | 108.9° | 109.6° |
| N2 | C8 | H12 | 108.9° | 109.3° |
| C11 | C12 | C13 | 119.5° | 120.1° |
| C12 | C11 | C10 | 120.3° | 119.7° |
| C11 | C12 | H14 | 120.2° | 119.9° |
| C12 | C13 | C14 | 120.1° | 120.4° |
| C13 | C12 | H14 | 120.3° | 120.0° |
| C12 | C13 | H15 | 120.0° | 119.8° |
| BR1 | C9 | C10 | 117.2° | 120.0° |
| BR1 | C9 | C2 | 116.5° | 120.0° |
| C11 | C10 | C9 | 120.2° | 120.2° |
| C11 | C10 | C15 | 120.1° | 119.6° |
| C4 | N2 | C3 | 119.6° | 120.6° |
| N2 | C4 | H3 | 109.4° | 109.6° |
| N2 | C4 | H4 | 109.5° | 109.6° |
| N2 | C3 | C2 | 119.4° | 120.0° |
| N2 | C3 | O2 | 114.9° | 120.0° |
| C13 | C14 | C15 | 120.4° | 120.3° |
| C14 | C13 | H15 | 119.9° | 119.8° |
| C13 | C14 | H16 | 119.8° | 119.8° |
| C9 | C10 | C15 | 119.7° | 120.2° |
| C10 | C9 | C2 | 118.9° | 120.0° |
| C10 | C15 | C14 | 119.6° | 119.9° |
| C10 | C15 | H17 | 120.2° | 120.1° |
| C9 | C2 | C3 | 119.0° | 120.0° |
| C9 | C2 | N1 | 116.8° | 120.0° |
| C2 | C3 | O2 | 125.5° | 120.0° |
| C3 | C2 | N1 | 116.9° | 120.0° |
| C2 | N1 | C1 | 109.8° | 120.0° |
| C2 | N1 | H1 | 125.1° | 120.0° |
| C15 | C14 | H16 | 119.8° | 119.9° |
| C14 | C15 | H17 | 120.2° | 120.0° |
| O1 | C1 | N1 | 117.1° | 120.0° |
| O1 | C1 | C16 | 118.6° | 120.0° |
| N1 | C1 | C16 | 124.3° | 120.0° |
| C1 | N1 | H1 | 125.1° | 120.0° |
| C1 | C16 | C17 | 118.5° | 120.1° |
| C1 | C16 | C21 | 121.3° | 120.1° |
| C17 | C16 | C21 | 120.1° | 119.8° |
| C16 | C17 | C18 | 120.2° | 119.8° |
| C16 | C17 | H18 | 119.9° | 120.1° |
| C16 | C21 | C20 | 119.6° | 119.8° |
| C16 | C21 | H21 | 120.2° | 120.1° |
| C17 | C18 | C19 | 119.7° | 120.2° |
| C18 | C17 | H18 | 119.9° | 120.1° |
| C17 | C18 | H19 | 120.2° | 119.9° |
| C21 | C20 | C19 | 120.3° | 120.1° |
| C21 | C20 | H20 | 119.9° | 119.9° |
| C20 | C21 | H21 | 120.2° | 120.1° |
| C18 | C19 | C20 | 120.0° | 120.3° |
| C18 | C19 | N01 | 120.0° | 119.9° |
| C19 | C18 | H19 | 120.1° | 119.9° |
| C20 | C19 | N01 | 120.0° | 119.9° |
| C19 | C20 | H20 | 119.9° | 119.9° |
| C19 | N01 | O02 | 117.8° | 120.0° |
| C19 | N01 | O01 | 117.7° | 120.0° |
| O02 | N01 | O01 | 124.5° | 120.0° |
| H3 | C4 | H4 | 109.5° | 109.6° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.4° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.7° |
| H01 | C02 | H04 | 109.5° | 109.5° |
| H01 | C02 | H05 | 109.5° | 109.4° |
| H04 | C02 | H05 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | O03 | C11 | C12 | 2.3° | 5.0° |
| C02 | O03 | C11 | C10 | 177.5° | 175.0° |
| O03 | C02 | H01 | H04 | 120.0° | 120.1° |
| O03 | C02 | H01 | H05 | 120.0° | 119.9° |
| O03 | C02 | H04 | H05 | 120.0° | 120.0° |
| C7 | C6 | C5 | H7 | 120.3° | 119.9° |
| C7 | C6 | C5 | H8 | 120.2° | 120.2° |
| C6 | C7 | C8 | H9 | 120.4° | 120.1° |
| C6 | C7 | C8 | H10 | 120.4° | 119.9° |
| C7 | C6 | C5 | C4 | 22.5° | 61.3° |
| C6 | C7 | C8 | N2 | 60.5° | 54.4° |
| C7 | C6 | C5 | H5 | 97.8° | 178.7° |
| C7 | C6 | C5 | H6 | 142.8° | 58.7° |
| C7 | C6 | H7 | H8 | 119.2° | 120.0° |
| C6 | C7 | H9 | H10 | 118.8° | 120.1° |
| C6 | C7 | C8 | H11 | 179.2° | 174.4° |
| C6 | C7 | C8 | H12 | 59.8° | 65.2° |
| C5 | C6 | C7 | C8 | 33.7° | 61.2° |
| C6 | C5 | C4 | H5 | 120.3° | 120.0° |
| C6 | C5 | C4 | H6 | 120.3° | 120.0° |
| C6 | C5 | C4 | N2 | 56.7° | 54.6° |
| C6 | C5 | C4 | H3 | 176.7° | 65.2° |
| C6 | C5 | C4 | H4 | 63.4° | 174.5° |
| C6 | C5 | H5 | H6 | 119.1° | 120.0° |
| C5 | C6 | H7 | H8 | 119.2° | 120.0° |
| C5 | C6 | C7 | H9 | 86.7° | 178.7° |
| C5 | C6 | C7 | H10 | 154.2° | 58.6° |
| C7 | C8 | N2 | H11 | 120.3° | 120.0° |
| C7 | C8 | N2 | H12 | 120.4° | 119.8° |
| C7 | C8 | N2 | C4 | 24.7° | 53.3° |
| C7 | C8 | N2 | C3 | 155.6° | 126.4° |
| C8 | C7 | C6 | H7 | 86.5° | 58.6° |
| C8 | C7 | C6 | H8 | 154.0° | 178.6° |
| C8 | C7 | H9 | H10 | 118.8° | 120.0° |
| C7 | C8 | H11 | H12 | 118.9° | 120.4° |
| O03 | C11 | C12 | C10 | 179.8° | 180.0° |
| O03 | C11 | C12 | C13 | 178.0° | 179.9° |
| O03 | C11 | C10 | C9 | 0.5° | 0.0° |
| O03 | C11 | C10 | C15 | 178.4° | 179.8° |
| O03 | C11 | C12 | H14 | 2.0° | 0.0° |
| C11 | O03 | C02 | H01 | 180.0° | 64.3° |
| C11 | O03 | C02 | H04 | 60.0° | 175.6° |
| C11 | O03 | C02 | H05 | 60.0° | 55.6° |
| C5 | C4 | N2 | C8 | 33.0° | 53.4° |
| C5 | C4 | N2 | H3 | 120.0° | 119.8° |
| C5 | C4 | N2 | H4 | 120.0° | 119.9° |
| C5 | C4 | N2 | C3 | 146.7° | 126.4° |
| C5 | C4 | H3 | H4 | 119.9° | 120.4° |
| C4 | C5 | H5 | H6 | 119.1° | 120.1° |
| C4 | C5 | C6 | H7 | 142.8° | 58.6° |
| C4 | C5 | C6 | H8 | 97.7° | 178.5° |
| C8 | N2 | C4 | C3 | 179.7° | 179.7° |
| C8 | N2 | C3 | C2 | 1.7° | 4.7° |
| C8 | N2 | C3 | O2 | 173.8° | 175.2° |
| C8 | N2 | C4 | H3 | 152.9° | 66.4° |
| C8 | N2 | C4 | H4 | 87.1° | 173.3° |
| N2 | C8 | C7 | H9 | 59.9° | 174.5° |
| N2 | C8 | C7 | H10 | 179.1° | 65.5° |
| N2 | C8 | H11 | H12 | 118.9° | 120.0° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.3° | 0.0° |
| C12 | C11 | C10 | C9 | 179.8° | 180.0° |
| C12 | C11 | C10 | C15 | 1.4° | 0.3° |
| C11 | C12 | C13 | H15 | 178.7° | 179.9° |
| C13 | C12 | C11 | C10 | 1.8° | 0.0° |
| C12 | C13 | C14 | H15 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.5° | 0.3° |
| C12 | C13 | C14 | H16 | 179.6° | 179.9° |
| BR1 | C9 | C10 | C11 | 6.7° | 58.4° |
| BR1 | C9 | C10 | C2 | 149.0° | 180.0° |
| BR1 | C9 | C10 | C15 | 172.1° | 121.9° |
| BR1 | C9 | C2 | C3 | 107.4° | 175.6° |
| BR1 | C9 | C2 | N1 | 103.4° | 4.5° |
| C11 | C10 | C9 | C15 | 178.8° | 179.8° |
| C11 | C10 | C9 | C2 | 142.3° | 121.7° |
| C11 | C10 | C15 | C14 | 0.6° | 0.6° |
| C10 | C11 | C12 | H14 | 178.2° | 180.0° |
| C11 | C10 | C15 | H17 | 179.4° | 179.7° |
| C4 | N2 | C3 | C2 | 178.7° | 175.0° |
| C4 | N2 | C3 | O2 | 5.9° | 5.0° |
| N2 | C4 | H3 | H4 | 120.0° | 120.3° |
| N2 | C4 | C5 | H5 | 63.7° | 174.6° |
| N2 | C4 | C5 | H6 | 176.9° | 65.4° |
| C4 | N2 | C8 | H11 | 145.0° | 173.3° |
| C4 | N2 | C8 | H12 | 95.7° | 66.5° |
| N2 | C3 | C2 | C9 | 41.9° | 87.8° |
| N2 | C3 | C2 | O2 | 174.9° | 179.9° |
| N2 | C3 | C2 | N1 | 168.9° | 92.1° |
| C3 | N2 | C4 | H3 | 26.7° | 113.8° |
| C3 | N2 | C4 | H4 | 93.3° | 6.5° |
| C3 | N2 | C8 | H11 | 35.3° | 6.4° |
| C3 | N2 | C8 | H12 | 84.0° | 113.8° |
| C13 | C14 | C15 | C10 | 0.0° | 0.6° |
| C13 | C14 | C15 | H16 | 180.0° | 179.7° |
| C14 | C13 | C12 | H14 | 178.7° | 180.0° |
| C13 | C14 | C15 | H17 | 179.9° | 179.7° |
| C10 | C9 | C2 | C3 | 41.8° | 4.4° |
| C10 | C9 | C2 | N1 | 107.4° | 175.5° |
| C9 | C10 | C15 | C14 | 179.4° | 179.7° |
| C9 | C10 | C15 | H17 | 0.6° | 0.0° |
| C15 | C10 | C9 | C2 | 38.9° | 58.1° |
| C10 | C15 | C14 | H17 | 180.0° | 179.7° |
| C10 | C15 | C14 | H16 | 180.0° | 179.7° |
| C9 | C2 | C3 | N1 | 149.2° | 180.0° |
| C9 | C2 | C3 | O2 | 143.2° | 92.2° |
| C9 | C2 | N1 | C1 | 117.0° | 175.6° |
| C9 | C2 | N1 | H1 | 63.0° | 4.4° |
| C3 | C2 | N1 | C1 | 93.1° | 4.4° |
| C3 | C2 | N1 | H1 | 86.9° | 175.6° |
| O2 | C3 | C2 | N1 | 6.0° | 87.8° |
| C2 | N1 | C1 | O1 | 2.9° | 4.8° |
| C2 | N1 | C1 | H1 | 180.0° | 180.0° |
| C2 | N1 | C1 | C16 | 176.2° | 175.0° |
| C15 | C14 | C13 | H15 | 179.5° | 179.7° |
| O1 | C1 | N1 | C16 | 179.0° | 179.7° |
| O1 | C1 | C16 | C17 | 22.2° | 0.3° |
| O1 | C1 | C16 | C21 | 153.7° | 179.5° |
| O1 | C1 | N1 | H1 | 177.1° | 175.2° |
| N1 | C1 | C16 | C17 | 156.9° | 180.0° |
| N1 | C1 | C16 | C21 | 27.3° | 0.2° |
| C1 | C16 | C17 | C21 | 175.9° | 179.8° |
| C1 | C16 | C17 | C18 | 177.7° | 180.0° |
| C1 | C16 | C21 | C20 | 178.3° | 179.8° |
| C16 | C1 | N1 | H1 | 3.8° | 5.0° |
| C1 | C16 | C17 | H18 | 2.3° | 0.0° |
| C1 | C16 | C21 | H21 | 1.7° | 0.1° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C17 | C16 | C21 | C20 | 2.5° | 0.4° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | H19 | 179.6° | 180.0° |
| C17 | C16 | C21 | H21 | 177.5° | 179.7° |
| C21 | C16 | C17 | C18 | 1.8° | 0.2° |
| C16 | C21 | C20 | H21 | 180.0° | 179.9° |
| C16 | C21 | C20 | C19 | 1.1° | 0.5° |
| C21 | C16 | C17 | H18 | 178.2° | 179.8° |
| C16 | C21 | C20 | H20 | 178.9° | 179.7° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.8° | 0.0° |
| C17 | C18 | C19 | N01 | 178.2° | 180.0° |
| C21 | C20 | C19 | C18 | 1.1° | 0.2° |
| C21 | C20 | C19 | H20 | 180.0° | 179.8° |
| C21 | C20 | C19 | N01 | 178.9° | 179.8° |
| C18 | C19 | C20 | N01 | 180.0° | 180.0° |
| C18 | C19 | N01 | O02 | 108.4° | 0.0° |
| C18 | C19 | N01 | O01 | 71.6° | 180.0° |
| C19 | C18 | C17 | H18 | 179.6° | 180.0° |
| C18 | C19 | C20 | H20 | 178.9° | 180.0° |
| C20 | C19 | N01 | O02 | 71.6° | 180.0° |
| C20 | C19 | N01 | O01 | 108.4° | 0.0° |
| C20 | C19 | C18 | H19 | 178.2° | 180.0° |
| C19 | C20 | C21 | H21 | 178.9° | 179.7° |
| C19 | N01 | O02 | O01 | 180.0° | 179.9° |
| N01 | C19 | C18 | H19 | 1.8° | 0.0° |
| N01 | C19 | C20 | H20 | 1.1° | 0.0° |
| H3 | C4 | C5 | H5 | 56.3° | 54.8° |
| H3 | C4 | C5 | H6 | 63.1° | 174.9° |
| H4 | C4 | C5 | H5 | 176.3° | 65.6° |
| H4 | C4 | C5 | H6 | 56.9° | 54.5° |
| H5 | C5 | C6 | H7 | 22.5° | 61.4° |
| H5 | C5 | C6 | H8 | 142.0° | 58.5° |
| H6 | C5 | C6 | H7 | 96.9° | 178.6° |
| H6 | C5 | C6 | H8 | 22.6° | 61.5° |
| H7 | C6 | C7 | H9 | 153.0° | 61.5° |
| H7 | C6 | C7 | H10 | 33.9° | 178.4° |
| H8 | C6 | C7 | H9 | 33.6° | 58.5° |
| H8 | C6 | C7 | H10 | 85.6° | 61.6° |
| H9 | C7 | C8 | H11 | 60.4° | 65.5° |
| H9 | C7 | C8 | H12 | 179.7° | 54.9° |
| H10 | C7 | C8 | H11 | 58.7° | 54.5° |
| H10 | C7 | C8 | H12 | 60.6° | 174.9° |
| H14 | C12 | C13 | H15 | 1.3° | 0.0° |
| H15 | C13 | C14 | H16 | 0.5° | 0.0° |
| H16 | C14 | C15 | H17 | 0.0° | 0.0° |
| H18 | C17 | C18 | H19 | 0.4° | 0.0° |
| H20 | C20 | C21 | H21 | 1.1° | 0.2° |
| H01 | C02 | H04 | H05 | 120.0° | 119.9° |
