1RA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C1 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.48Å | |
| C12 | C11 | sing | 1.53Å | 1.47Å | |
| N10 | C11 | sing | 1.46Å | 1.46Å | |
| N10 | C8 | sing | 1.35Å | 1.34Å | |
| C4 | C8 | sing | 1.48Å | 1.49Å | |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C11 | sing | 1.53Å | 1.47Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N14 | sing | 1.40Å | 1.41Å | |
| C8 | O9 | doub | 1.22Å | 1.23Å | |
| N14 | C16 | sing | 1.35Å | 1.35Å | |
| C16 | O17 | doub | 1.22Å | 1.23Å | |
| C16 | C18 | sing | 1.48Å | 1.50Å | |
| C21 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.36Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.41Å | 1.41Å | Aromatic |
| C22 | C26 | sing | 1.47Å | 1.44Å | Aromatic |
| C23 | N24 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C25 | doub | 1.34Å | 1.35Å | Aromatic |
| C31 | C30 | sing | 1.53Å | 1.45Å | |
| O29 | C30 | sing | 1.45Å | 1.46Å | |
| O29 | C27 | sing | 1.35Å | 1.34Å | |
| N24 | C25 | sing | 1.37Å | 1.39Å | Aromatic |
| N24 | C27 | sing | 1.35Å | 1.43Å | |
| C27 | O28 | doub | 1.21Å | 1.20Å | |
| N10 | H1 | sing | 0.97Å | 1.00Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| N14 | H7 | sing | 0.97Å | 1.00Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H22 | sing | 1.09Å | 1.10Å | |
| C7 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C1 | 121.7° | 120.2° |
| C6 | C5 | C4 | 120.2° | 120.1° |
| C6 | C5 | H19 | 119.9° | 119.9° |
| C5 | C6 | H20 | 119.1° | 119.9° |
| C6 | C1 | C7 | 120.7° | 119.9° |
| C6 | C1 | C2 | 117.5° | 120.2° |
| C1 | C6 | H20 | 119.2° | 119.9° |
| C7 | C1 | C2 | 121.7° | 119.9° |
| C1 | C7 | H21 | 109.5° | 109.5° |
| C1 | C7 | H22 | 109.4° | 109.4° |
| C1 | C7 | H23 | 109.5° | 109.5° |
| C5 | C4 | C8 | 125.5° | 120.1° |
| C5 | C4 | C3 | 119.3° | 119.7° |
| C4 | C5 | H19 | 119.9° | 120.0° |
| C1 | C2 | C3 | 120.8° | 120.0° |
| C1 | C2 | N14 | 120.2° | 120.0° |
| C13 | C12 | C11 | 59.7° | 60.0° |
| C12 | C13 | C11 | 60.1° | 60.0° |
| C13 | C12 | H3 | 120.0° | 117.5° |
| C13 | C12 | H4 | 120.0° | 117.4° |
| C12 | C13 | H5 | 120.0° | 117.5° |
| C12 | C13 | H6 | 120.0° | 117.5° |
| C12 | C11 | N10 | 118.4° | 117.5° |
| C12 | C11 | C13 | 60.2° | 60.0° |
| C12 | C11 | H2 | 116.1° | 117.5° |
| C11 | C12 | H3 | 120.1° | 117.5° |
| C11 | C12 | H4 | 120.0° | 117.5° |
| C11 | N10 | C8 | 123.0° | 120.0° |
| N10 | C11 | C13 | 118.0° | 117.5° |
| C11 | N10 | H1 | 118.5° | 120.0° |
| N10 | C11 | H2 | 116.3° | 115.6° |
| N10 | C8 | C4 | 116.8° | 120.0° |
| N10 | C8 | O9 | 122.7° | 120.0° |
| C8 | N10 | H1 | 118.5° | 120.0° |
| C8 | C4 | C3 | 115.1° | 120.1° |
| C4 | C8 | O9 | 120.5° | 120.0° |
| C4 | C3 | C2 | 120.5° | 119.8° |
| C4 | C3 | H13 | 119.8° | 120.1° |
| C13 | C11 | H2 | 116.2° | 117.5° |
| C11 | C13 | H5 | 120.0° | 117.5° |
| C11 | C13 | H6 | 120.0° | 117.5° |
| C3 | C2 | N14 | 119.0° | 120.0° |
| C2 | C3 | H13 | 119.7° | 120.1° |
| C2 | N14 | C16 | 125.1° | 120.0° |
| C2 | N14 | H7 | 117.5° | 120.0° |
| N14 | C16 | O17 | 123.0° | 120.0° |
| N14 | C16 | C18 | 115.9° | 120.0° |
| C16 | N14 | H7 | 117.5° | 120.0° |
| O17 | C16 | C18 | 121.1° | 120.1° |
| C16 | C18 | C21 | 123.0° | 119.9° |
| C16 | C18 | C19 | 117.5° | 119.8° |
| C18 | C21 | C20 | 120.5° | 120.4° |
| C21 | C18 | C19 | 119.5° | 120.3° |
| C18 | C21 | H10 | 119.7° | 119.8° |
| C21 | C20 | C22 | 120.6° | 120.0° |
| C21 | C20 | H9 | 119.7° | 120.0° |
| C20 | C21 | H10 | 119.7° | 119.8° |
| C18 | C19 | C23 | 120.2° | 119.7° |
| C18 | C19 | H8 | 119.9° | 120.2° |
| C20 | C22 | C23 | 118.7° | 120.2° |
| C20 | C22 | C26 | 134.2° | 133.7° |
| C22 | C20 | H9 | 119.7° | 120.0° |
| C19 | C23 | C22 | 120.4° | 119.5° |
| C19 | C23 | N24 | 132.1° | 133.4° |
| C23 | C19 | H8 | 119.9° | 120.2° |
| C23 | C22 | C26 | 107.0° | 106.1° |
| C22 | C23 | N24 | 107.5° | 107.1° |
| C22 | C26 | C25 | 107.6° | 107.2° |
| C22 | C26 | H12 | 126.2° | 126.4° |
| C23 | N24 | C25 | 107.7° | 109.7° |
| C23 | N24 | C27 | 129.2° | 125.1° |
| C26 | C25 | N24 | 110.1° | 110.0° |
| C26 | C25 | H11 | 124.9° | 125.0° |
| C25 | C26 | H12 | 126.2° | 126.4° |
| C31 | C30 | O29 | 105.8° | 109.4° |
| C31 | C30 | H14 | 110.4° | 109.5° |
| C31 | C30 | H15 | 110.4° | 109.5° |
| C30 | C31 | H16 | 109.5° | 109.5° |
| C30 | C31 | H17 | 109.5° | 109.5° |
| C30 | C31 | H18 | 109.5° | 109.5° |
| C30 | O29 | C27 | 116.7° | 117.0° |
| O29 | C30 | H14 | 110.4° | 109.4° |
| O29 | C30 | H15 | 110.4° | 109.5° |
| O29 | C27 | N24 | 112.9° | 120.0° |
| O29 | C27 | O28 | 124.2° | 120.0° |
| C25 | N24 | C27 | 123.1° | 125.2° |
| N24 | C25 | H11 | 124.9° | 125.1° |
| N24 | C27 | O28 | 122.9° | 120.0° |
| H3 | C12 | H4 | 109.5° | 115.6° |
| H5 | C13 | H6 | 109.5° | 115.6° |
| H14 | C30 | H15 | 109.5° | 109.5° |
| H16 | C31 | H17 | 109.5° | 109.4° |
| H16 | C31 | H18 | 109.5° | 109.5° |
| H17 | C31 | H18 | 109.5° | 109.5° |
| H21 | C7 | H22 | 109.5° | 109.5° |
| H21 | C7 | H23 | 109.5° | 109.5° |
| H22 | C7 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C1 | H20 | 180.0° | 179.9° |
| C5 | C6 | C1 | C7 | 177.9° | 179.7° |
| C6 | C5 | C4 | H19 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.0° |
| C6 | C5 | C4 | C8 | 174.1° | 180.0° |
| C6 | C5 | C4 | C3 | 1.5° | 0.0° |
| C6 | C1 | C7 | C2 | 178.1° | 179.8° |
| C1 | C6 | C5 | C4 | 0.8° | 0.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.1° |
| C6 | C1 | C2 | N14 | 178.8° | 180.0° |
| C1 | C6 | C5 | H19 | 179.2° | 180.0° |
| C6 | C1 | C7 | H21 | 90.9° | 90.2° |
| C6 | C1 | C7 | H22 | 149.1° | 29.8° |
| C6 | C1 | C7 | H23 | 29.1° | 149.7° |
| C7 | C1 | C2 | C3 | 177.7° | 179.7° |
| C7 | C1 | C2 | N14 | 0.6° | 0.2° |
| C7 | C1 | C6 | H20 | 2.1° | 0.2° |
| C1 | C7 | H21 | H22 | 120.0° | 119.9° |
| C1 | C7 | H21 | H23 | 120.0° | 120.0° |
| C1 | C7 | H22 | H23 | 120.0° | 119.9° |
| C5 | C4 | C8 | N10 | 15.2° | 0.0° |
| C5 | C4 | C8 | C3 | 175.8° | 180.0° |
| C5 | C4 | C3 | C2 | 1.7° | 0.0° |
| C5 | C4 | C8 | O9 | 166.0° | 180.0° |
| C5 | C4 | C3 | H13 | 178.3° | 179.9° |
| C4 | C5 | C6 | H20 | 179.2° | 180.0° |
| C1 | C2 | C3 | C4 | 1.2° | 0.1° |
| C1 | C2 | C3 | N14 | 178.4° | 179.9° |
| C1 | C2 | N14 | C16 | 117.1° | 155.1° |
| C1 | C2 | N14 | H7 | 62.9° | 25.0° |
| C1 | C2 | C3 | H13 | 178.8° | 180.0° |
| C2 | C1 | C6 | H20 | 179.7° | 180.0° |
| C2 | C1 | C7 | H21 | 91.0° | 90.0° |
| C2 | C1 | C7 | H22 | 29.0° | 150.0° |
| C2 | C1 | C7 | H23 | 149.0° | 30.1° |
| C13 | C12 | C11 | H3 | 109.4° | 107.5° |
| C13 | C12 | C11 | H4 | 109.4° | 107.4° |
| C12 | C13 | C11 | N10 | 108.4° | 107.5° |
| C12 | C13 | C11 | H5 | 109.5° | 107.5° |
| C12 | C13 | C11 | H6 | 109.5° | 107.5° |
| C13 | C12 | C11 | H2 | 106.6° | 107.5° |
| C13 | C12 | H3 | H4 | 144.9° | 145.7° |
| C12 | C13 | H5 | H6 | 144.7° | 145.7° |
| C12 | C11 | N10 | H2 | 145.5° | 145.7° |
| C12 | C11 | N10 | C8 | 146.6° | 155.1° |
| C12 | C11 | N10 | H1 | 33.4° | 24.8° |
| C11 | C12 | H3 | H4 | 144.9° | 145.7° |
| C11 | N10 | C8 | H1 | 180.0° | 179.9° |
| C11 | N10 | C8 | C4 | 177.1° | 180.0° |
| N10 | C11 | C13 | H2 | 145.1° | 145.0° |
| C11 | N10 | C8 | O9 | 1.6° | 0.0° |
| N10 | C11 | C12 | H3 | 142.8° | 0.0° |
| N10 | C11 | C12 | H4 | 1.6° | 145.1° |
| N10 | C11 | C13 | H5 | 1.1° | 145.0° |
| N10 | C11 | C13 | H6 | 142.1° | 0.0° |
| N10 | C8 | C4 | O9 | 178.7° | 180.0° |
| N10 | C8 | C4 | C3 | 169.0° | 180.0° |
| C8 | N10 | C11 | C13 | 77.2° | 136.3° |
| C8 | N10 | C11 | H2 | 67.8° | 9.4° |
| C8 | C4 | C3 | C2 | 174.4° | 180.0° |
| C4 | C8 | N10 | H1 | 2.9° | 0.1° |
| C8 | C4 | C3 | H13 | 5.6° | 0.0° |
| C8 | C4 | C5 | H19 | 5.9° | 0.0° |
| C4 | C3 | C2 | H13 | 180.0° | 179.9° |
| C4 | C3 | C2 | N14 | 179.5° | 180.0° |
| C3 | C4 | C8 | O9 | 9.7° | 0.0° |
| C3 | C4 | C5 | H19 | 178.5° | 180.0° |
| C13 | C11 | N10 | H1 | 102.8° | 43.8° |
| C11 | C13 | H5 | H6 | 144.7° | 145.7° |
| C3 | C2 | N14 | C16 | 61.3° | 24.8° |
| C3 | C2 | N14 | H7 | 118.7° | 155.1° |
| C2 | N14 | C16 | H7 | 180.0° | 179.9° |
| C2 | N14 | C16 | O17 | 10.9° | 5.6° |
| C2 | N14 | C16 | C18 | 166.5° | 174.5° |
| N14 | C2 | C3 | H13 | 0.4° | 0.1° |
| O9 | C8 | N10 | H1 | 178.4° | 179.9° |
| N14 | C16 | O17 | C18 | 177.2° | 179.9° |
| N14 | C16 | C18 | C21 | 19.7° | 0.3° |
| N14 | C16 | C18 | C19 | 163.6° | 180.0° |
| O17 | C16 | C18 | C21 | 157.7° | 179.7° |
| O17 | C16 | C18 | C19 | 19.0° | 0.1° |
| O17 | C16 | N14 | H7 | 169.1° | 174.5° |
| C16 | C18 | C21 | C19 | 176.6° | 179.7° |
| C16 | C18 | C21 | C20 | 176.5° | 180.0° |
| C16 | C18 | C19 | C23 | 176.4° | 180.0° |
| C18 | C16 | N14 | H7 | 13.5° | 5.4° |
| C16 | C18 | C19 | H8 | 3.7° | 0.1° |
| C16 | C18 | C21 | H10 | 3.5° | 0.0° |
| C18 | C21 | C20 | H10 | 180.0° | 180.0° |
| C18 | C21 | C20 | C22 | 0.2° | 0.0° |
| C21 | C18 | C19 | C23 | 0.5° | 0.3° |
| C21 | C18 | C19 | H8 | 179.5° | 179.7° |
| C18 | C21 | C20 | H9 | 179.8° | 179.8° |
| C20 | C21 | C18 | C19 | 0.2° | 0.3° |
| C21 | C20 | C22 | H9 | 180.0° | 179.8° |
| C21 | C20 | C22 | C23 | 0.3° | 0.2° |
| C21 | C20 | C22 | C26 | 177.5° | 180.0° |
| C18 | C19 | C23 | H8 | 180.0° | 179.9° |
| C18 | C19 | C23 | C22 | 0.4° | 0.1° |
| C18 | C19 | C23 | N24 | 177.3° | 180.0° |
| C19 | C18 | C21 | H10 | 179.9° | 179.7° |
| C20 | C22 | C23 | C19 | 0.0° | 0.2° |
| C20 | C22 | C23 | C26 | 178.3° | 179.8° |
| C20 | C22 | C23 | N24 | 178.1° | 179.8° |
| C20 | C22 | C26 | C25 | 177.7° | 179.8° |
| C22 | C20 | C21 | H10 | 179.8° | 179.9° |
| C20 | C22 | C26 | H12 | 2.3° | 0.2° |
| C19 | C23 | C22 | N24 | 178.2° | 180.0° |
| C19 | C23 | C22 | C26 | 178.3° | 180.0° |
| C19 | C23 | N24 | C25 | 178.0° | 180.0° |
| C19 | C23 | N24 | C27 | 3.7° | 0.0° |
| C23 | C22 | C26 | C25 | 0.2° | 0.0° |
| C22 | C23 | N24 | C25 | 0.1° | 0.0° |
| C22 | C23 | N24 | C27 | 178.4° | 180.0° |
| C22 | C23 | C19 | H8 | 179.6° | 180.0° |
| C23 | C22 | C20 | H9 | 179.8° | 180.0° |
| C23 | C22 | C26 | H12 | 179.8° | 179.6° |
| C26 | C22 | C23 | N24 | 0.1° | 0.1° |
| C22 | C26 | C25 | H12 | 180.0° | 179.5° |
| C22 | C26 | C25 | N24 | 0.1° | 0.0° |
| C26 | C22 | C20 | H9 | 2.5° | 0.2° |
| C22 | C26 | C25 | H11 | 179.9° | 180.0° |
| C23 | N24 | C25 | C26 | 0.0° | 0.0° |
| C23 | N24 | C27 | O29 | 2.4° | 180.0° |
| C23 | N24 | C25 | C27 | 178.4° | 180.0° |
| C23 | N24 | C27 | O28 | 177.2° | 0.1° |
| N24 | C23 | C19 | H8 | 2.7° | 0.0° |
| C23 | N24 | C25 | H11 | 180.0° | 180.0° |
| C26 | C25 | N24 | H11 | 180.0° | 180.0° |
| C26 | C25 | N24 | C27 | 178.4° | 180.0° |
| C31 | C30 | O29 | H14 | 119.4° | 120.0° |
| C31 | C30 | O29 | H15 | 119.4° | 120.0° |
| C31 | C30 | O29 | C27 | 167.4° | 180.0° |
| C31 | C30 | H14 | H15 | 121.7° | 120.0° |
| C30 | C31 | H16 | H17 | 120.0° | 120.0° |
| C30 | C31 | H16 | H18 | 120.0° | 120.1° |
| C30 | C31 | H17 | H18 | 120.0° | 120.1° |
| C30 | O29 | C27 | N24 | 172.1° | 180.0° |
| C30 | O29 | C27 | O28 | 7.6° | 0.1° |
| O29 | C30 | H14 | H15 | 121.7° | 120.0° |
| O29 | C30 | C31 | H16 | 180.0° | 60.0° |
| O29 | C30 | C31 | H17 | 60.0° | 180.0° |
| O29 | C30 | C31 | H18 | 60.0° | 60.0° |
| O29 | C27 | N24 | C25 | 175.6° | 0.0° |
| O29 | C27 | N24 | O28 | 179.7° | 179.9° |
| C27 | O29 | C30 | H14 | 48.0° | 60.1° |
| C27 | O29 | C30 | H15 | 73.2° | 60.0° |
| C25 | N24 | C27 | O28 | 4.7° | 179.9° |
| N24 | C25 | C26 | H12 | 179.9° | 179.6° |
| C27 | N24 | C25 | H11 | 1.6° | 0.0° |
| H1 | N10 | C11 | H2 | 112.1° | 170.5° |
| H2 | C11 | C12 | H3 | 2.8° | 145.0° |
| H2 | C11 | C12 | H4 | 144.0° | 0.1° |
| H2 | C11 | C13 | H5 | 144.1° | 0.0° |
| H2 | C11 | C13 | H6 | 3.1° | 145.0° |
| H3 | C12 | C13 | H5 | 141.1° | 145.1° |
| H3 | C12 | C13 | H6 | 0.1° | 0.0° |
| H4 | C12 | C13 | H5 | 0.1° | 0.0° |
| H4 | C12 | C13 | H6 | 141.1° | 145.1° |
| H9 | C20 | C21 | H10 | 0.2° | 0.3° |
| H11 | C25 | C26 | H12 | 0.1° | 0.4° |
| H14 | C30 | C31 | H16 | 60.6° | 59.9° |
| H14 | C30 | C31 | H17 | 59.4° | 60.0° |
| H14 | C30 | C31 | H18 | 179.4° | 180.0° |
| H15 | C30 | C31 | H16 | 60.6° | 180.0° |
| H15 | C30 | C31 | H17 | 179.5° | 60.1° |
| H15 | C30 | C31 | H18 | 59.4° | 59.9° |
| H16 | C31 | H17 | H18 | 120.0° | 119.9° |
| H19 | C5 | C6 | H20 | 0.8° | 0.1° |
| H21 | C7 | H22 | H23 | 120.0° | 120.1° |
