JR9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.35Å | 1.39Å | Aromatic |
| C02 | N01 | sing | 1.34Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | N04 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| N01 | C06 | doub | 1.32Å | 1.34Å | Aromatic |
| N11 | C12 | sing | 1.47Å | 1.42Å | |
| N11 | C07 | sing | 1.40Å | 1.44Å | |
| N04 | C07 | sing | 1.36Å | 1.36Å | Aromatic |
| N04 | C05 | sing | 1.38Å | 1.32Å | Aromatic |
| C07 | C08 | doub | 1.36Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.42Å | 1.43Å | Aromatic |
| C06 | N10 | sing | 1.39Å | 1.39Å | |
| C27 | O28 | sing | 1.44Å | 1.41Å | |
| C27 | O26 | sing | 1.44Å | 1.41Å | |
| O28 | C24 | sing | 1.36Å | 1.39Å | |
| C05 | N09 | doub | 1.32Å | 1.38Å | Aromatic |
| O26 | C23 | sing | 1.36Å | 1.39Å | |
| C24 | C23 | doub | 1.39Å | 1.36Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.44Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.43Å | Aromatic |
| C25 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | N09 | sing | 1.33Å | 1.37Å | Aromatic |
| C08 | C19 | sing | 1.51Å | 1.49Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| C21 | BR | sing | 1.89Å | 1.93Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| N10 | H3 | sing | 0.97Å | 1.00Å | |
| N10 | H4 | sing | 0.97Å | 1.00Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| N11 | H17 | sing | 1.01Å | 1.00Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 119.0° | 120.0° |
| C17 | C16 | C15 | 121.2° | 120.0° |
| C17 | C16 | H8 | 119.4° | 120.0° |
| C16 | C17 | H9 | 120.5° | 120.0° |
| C17 | C18 | C13 | 119.8° | 119.9° |
| C18 | C17 | H9 | 120.5° | 120.0° |
| C17 | C18 | H10 | 120.1° | 120.0° |
| C16 | C15 | C14 | 119.9° | 120.0° |
| C16 | C15 | H7 | 120.1° | 120.0° |
| C15 | C16 | H8 | 119.4° | 120.0° |
| C18 | C13 | C14 | 120.9° | 120.0° |
| C18 | C13 | C12 | 118.5° | 120.0° |
| C13 | C18 | H10 | 120.1° | 120.0° |
| C03 | C02 | N01 | 121.3° | 121.4° |
| C02 | C03 | N04 | 117.2° | 119.9° |
| C03 | C02 | H1 | 119.4° | 119.3° |
| C02 | C03 | H2 | 121.4° | 120.1° |
| C02 | N01 | C06 | 119.7° | 121.4° |
| N01 | C02 | H1 | 119.3° | 119.2° |
| C15 | C14 | C13 | 119.2° | 120.0° |
| C15 | C14 | H6 | 120.4° | 120.0° |
| C14 | C15 | H7 | 120.0° | 120.0° |
| C03 | N04 | C07 | 127.4° | 133.8° |
| C03 | N04 | C05 | 123.3° | 119.1° |
| N04 | C03 | H2 | 121.4° | 120.0° |
| C14 | C13 | C12 | 120.6° | 120.0° |
| C13 | C14 | H6 | 120.4° | 119.9° |
| C13 | C12 | N11 | 115.4° | 109.5° |
| C13 | C12 | H5 | 108.0° | 109.5° |
| C13 | C12 | H18 | 107.9° | 109.5° |
| N01 | C06 | C05 | 120.2° | 119.6° |
| N01 | C06 | N10 | 118.8° | 120.2° |
| C12 | N11 | C07 | 124.8° | 111.0° |
| N11 | C12 | H5 | 108.0° | 109.5° |
| C12 | N11 | H17 | 105.5° | 111.0° |
| N11 | C12 | H18 | 108.0° | 109.5° |
| N11 | C07 | N04 | 120.2° | 126.5° |
| N11 | C07 | C08 | 132.2° | 126.5° |
| C07 | N11 | H17 | 105.5° | 111.0° |
| C07 | N04 | C05 | 109.2° | 107.1° |
| N04 | C07 | C08 | 107.6° | 107.0° |
| N04 | C05 | C06 | 118.2° | 118.7° |
| N04 | C05 | N09 | 109.3° | 108.1° |
| C07 | C08 | N09 | 107.0° | 108.6° |
| C07 | C08 | C19 | 124.4° | 125.7° |
| C05 | C06 | N10 | 121.0° | 120.2° |
| C06 | C05 | N09 | 132.5° | 133.3° |
| C06 | N10 | H3 | 109.5° | 120.0° |
| C06 | N10 | H4 | 109.4° | 120.0° |
| O28 | C27 | O26 | 109.2° | 103.7° |
| C27 | O28 | C24 | 106.0° | 105.5° |
| O28 | C27 | H15 | 109.5° | 110.5° |
| O28 | C27 | H16 | 109.5° | 110.5° |
| C27 | O26 | C23 | 105.1° | 105.5° |
| O26 | C27 | H15 | 109.6° | 110.6° |
| O26 | C27 | H16 | 109.5° | 110.6° |
| O28 | C24 | C23 | 108.9° | 108.6° |
| O28 | C24 | C25 | 129.4° | 131.6° |
| C05 | N09 | C08 | 106.9° | 109.2° |
| O26 | C23 | C24 | 110.2° | 108.7° |
| O26 | C23 | C22 | 131.1° | 131.5° |
| C23 | C24 | C25 | 121.7° | 119.8° |
| C24 | C23 | C22 | 118.7° | 119.8° |
| C24 | C25 | C20 | 119.5° | 120.1° |
| C24 | C25 | H14 | 120.2° | 119.9° |
| C23 | C22 | C21 | 118.2° | 120.0° |
| C23 | C22 | H13 | 120.9° | 120.0° |
| C25 | C20 | C21 | 117.8° | 120.1° |
| C25 | C20 | C19 | 120.9° | 120.0° |
| C20 | C25 | H14 | 120.2° | 120.0° |
| N09 | C08 | C19 | 128.6° | 125.7° |
| C08 | C19 | C20 | 111.1° | 109.4° |
| C08 | C19 | H11 | 109.1° | 109.4° |
| C08 | C19 | H12 | 109.0° | 109.4° |
| C22 | C21 | C20 | 124.1° | 120.1° |
| C22 | C21 | BR | 115.1° | 119.9° |
| C21 | C22 | H13 | 120.9° | 120.0° |
| C21 | C20 | C19 | 121.3° | 119.9° |
| C20 | C21 | BR | 120.8° | 119.9° |
| C20 | C19 | H11 | 109.1° | 109.5° |
| C20 | C19 | H12 | 109.1° | 109.5° |
| H3 | N10 | H4 | 109.5° | 120.0° |
| H5 | C12 | H18 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H15 | C27 | H16 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H9 | 180.0° | 179.6° |
| C17 | C16 | C15 | H8 | 180.0° | 179.9° |
| C16 | C17 | C18 | C13 | 0.4° | 0.6° |
| C17 | C16 | C15 | C14 | 0.8° | 0.1° |
| C17 | C16 | C15 | H7 | 179.2° | 179.9° |
| C16 | C17 | C18 | H10 | 179.6° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.4° |
| C17 | C18 | C13 | H10 | 180.0° | 179.4° |
| C17 | C18 | C13 | C14 | 0.2° | 0.6° |
| C17 | C18 | C13 | C12 | 179.3° | 179.7° |
| C18 | C17 | C16 | H8 | 179.9° | 179.7° |
| C16 | C15 | C14 | H7 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 1.3° | 0.0° |
| C16 | C15 | C14 | H6 | 178.7° | 180.0° |
| C15 | C16 | C17 | H9 | 179.9° | 180.0° |
| C18 | C13 | C14 | C15 | 1.0° | 0.3° |
| C18 | C13 | C14 | C12 | 179.4° | 179.7° |
| C18 | C13 | C12 | N11 | 66.2° | 90.3° |
| C18 | C13 | C12 | H5 | 54.7° | 149.7° |
| C18 | C13 | C14 | H6 | 179.0° | 179.7° |
| C13 | C18 | C17 | H9 | 179.6° | 179.7° |
| C18 | C13 | C12 | H18 | 172.9° | 29.7° |
| C03 | C02 | N01 | H1 | 180.0° | 179.9° |
| C02 | C03 | N04 | H2 | 180.0° | 180.0° |
| C03 | C02 | N01 | C06 | 0.7° | 0.0° |
| C02 | C03 | N04 | C07 | 180.0° | 180.0° |
| C02 | C03 | N04 | C05 | 0.3° | 0.0° |
| N01 | C02 | C03 | N04 | 0.8° | 0.0° |
| C02 | N01 | C06 | C05 | 0.5° | 0.0° |
| C02 | N01 | C06 | N10 | 179.4° | 180.0° |
| N01 | C02 | C03 | H2 | 179.1° | 180.0° |
| C15 | C14 | C13 | H6 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 178.4° | 180.0° |
| C14 | C15 | C16 | H8 | 179.2° | 180.0° |
| C03 | N04 | C07 | N11 | 1.3° | 0.0° |
| C03 | N04 | C07 | C05 | 179.8° | 180.0° |
| C03 | N04 | C07 | C08 | 179.1° | 180.0° |
| C03 | N04 | C05 | C06 | 1.5° | 0.0° |
| C03 | N04 | C05 | N09 | 178.6° | 180.0° |
| N04 | C03 | C02 | H1 | 179.1° | 179.9° |
| C14 | C13 | C12 | N11 | 114.3° | 90.0° |
| C14 | C13 | C12 | H5 | 124.8° | 30.0° |
| C13 | C14 | C15 | H7 | 178.7° | 180.0° |
| C14 | C13 | C18 | H10 | 179.8° | 180.0° |
| C14 | C13 | C12 | H18 | 6.5° | 150.0° |
| C13 | C12 | N11 | H5 | 120.9° | 120.0° |
| C13 | C12 | N11 | H18 | 120.8° | 120.0° |
| C13 | C12 | N11 | C07 | 177.0° | 180.0° |
| C13 | C12 | H5 | H18 | 117.3° | 120.0° |
| C12 | C13 | C14 | H6 | 1.6° | 0.0° |
| C12 | C13 | C18 | H10 | 0.7° | 0.3° |
| C13 | C12 | N11 | H17 | 60.9° | 56.0° |
| N01 | C06 | C05 | N04 | 1.6° | 0.0° |
| N01 | C06 | C05 | N10 | 179.9° | 179.9° |
| N01 | C06 | C05 | N09 | 178.6° | 180.0° |
| C06 | N01 | C02 | H1 | 179.3° | 180.0° |
| N01 | C06 | N10 | H3 | 0.0° | 0.1° |
| N01 | C06 | N10 | H4 | 120.0° | 180.0° |
| C12 | N11 | C07 | H17 | 122.1° | 124.0° |
| C12 | N11 | C07 | N04 | 159.4° | 0.0° |
| C12 | N11 | C07 | C08 | 21.2° | 180.0° |
| N11 | C12 | H5 | H18 | 117.4° | 120.0° |
| N11 | C07 | N04 | C08 | 179.5° | 180.0° |
| N11 | C07 | N04 | C05 | 178.9° | 180.0° |
| N11 | C07 | C08 | N09 | 179.6° | 180.0° |
| N11 | C07 | C08 | C19 | 0.9° | 0.0° |
| C07 | N11 | C12 | H5 | 56.1° | 60.0° |
| C07 | N11 | C12 | H18 | 62.2° | 60.0° |
| C07 | N04 | C05 | C06 | 178.7° | 180.0° |
| C07 | N04 | C05 | N09 | 1.1° | 0.0° |
| N04 | C07 | C08 | N09 | 0.1° | 0.0° |
| N04 | C07 | C08 | C19 | 179.7° | 180.0° |
| C07 | N04 | C03 | H2 | 0.0° | 0.0° |
| N04 | C07 | N11 | H17 | 78.6° | 124.0° |
| C05 | N04 | C07 | C08 | 0.6° | 0.0° |
| N04 | C05 | C06 | N09 | 179.8° | 180.0° |
| N04 | C05 | C06 | N10 | 178.3° | 180.0° |
| N04 | C05 | N09 | C08 | 1.2° | 0.0° |
| C05 | N04 | C03 | H2 | 179.7° | 180.0° |
| C07 | C08 | N09 | C05 | 0.8° | 0.0° |
| C07 | C08 | N09 | C19 | 179.5° | 180.0° |
| C07 | C08 | C19 | C20 | 86.2° | 95.2° |
| C07 | C08 | C19 | H11 | 34.0° | 24.8° |
| C07 | C08 | C19 | H12 | 153.5° | 144.8° |
| C08 | C07 | N11 | H17 | 100.8° | 56.0° |
| C06 | C05 | N09 | C08 | 178.7° | 180.0° |
| C05 | C06 | N10 | H3 | 179.9° | 180.0° |
| C05 | C06 | N10 | H4 | 60.1° | 0.1° |
| N10 | C06 | C05 | N09 | 1.5° | 0.0° |
| C06 | N10 | H3 | H4 | 120.0° | 179.9° |
| O28 | C27 | O26 | H15 | 119.9° | 118.5° |
| O28 | C27 | O26 | H16 | 119.9° | 118.5° |
| O28 | C27 | O26 | C23 | 7.2° | 27.1° |
| C27 | O28 | C24 | C23 | 5.4° | 17.3° |
| C27 | O28 | C24 | C25 | 175.6° | 162.4° |
| O28 | C27 | H15 | H16 | 120.1° | 122.8° |
| O26 | C27 | O28 | C24 | 7.8° | 27.1° |
| C27 | O26 | C23 | C24 | 3.9° | 17.3° |
| C27 | O26 | C23 | C22 | 176.8° | 162.7° |
| O26 | C27 | H15 | H16 | 120.2° | 122.9° |
| O28 | C24 | C23 | O26 | 0.9° | 0.0° |
| O28 | C24 | C23 | C25 | 179.1° | 179.7° |
| O28 | C24 | C23 | C22 | 178.5° | 180.0° |
| O28 | C24 | C25 | C20 | 178.2° | 179.8° |
| O28 | C24 | C25 | H14 | 1.8° | 0.4° |
| C24 | O28 | C27 | H15 | 112.1° | 145.7° |
| C24 | O28 | C27 | H16 | 127.8° | 91.5° |
| C05 | N09 | C08 | C19 | 179.7° | 180.0° |
| O26 | C23 | C24 | C22 | 179.4° | 180.0° |
| O26 | C23 | C24 | C25 | 180.0° | 179.7° |
| O26 | C23 | C22 | C21 | 179.6° | 180.0° |
| O26 | C23 | C22 | H13 | 0.4° | 0.0° |
| C23 | O26 | C27 | H15 | 112.7° | 145.6° |
| C23 | O26 | C27 | H16 | 127.1° | 91.4° |
| C23 | C24 | C25 | C20 | 0.7° | 0.6° |
| C24 | C23 | C22 | C21 | 0.3° | 0.0° |
| C24 | C23 | C22 | H13 | 179.7° | 180.0° |
| C23 | C24 | C25 | H14 | 179.3° | 180.0° |
| C25 | C24 | C23 | C22 | 0.6° | 0.3° |
| C24 | C25 | C20 | H14 | 180.0° | 179.4° |
| C24 | C25 | C20 | C21 | 0.5° | 0.6° |
| C24 | C25 | C20 | C19 | 179.1° | 179.7° |
| C23 | C22 | C21 | H13 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C23 | C22 | C21 | BR | 179.8° | 179.9° |
| C25 | C20 | C19 | C08 | 28.9° | 94.0° |
| C25 | C20 | C21 | C22 | 0.2° | 0.3° |
| C25 | C20 | C21 | C19 | 178.7° | 179.8° |
| C25 | C20 | C21 | BR | 179.7° | 179.7° |
| C25 | C20 | C19 | H11 | 149.2° | 26.0° |
| C25 | C20 | C19 | H12 | 91.3° | 146.1° |
| N09 | C08 | C19 | C20 | 93.2° | 84.7° |
| N09 | C08 | C19 | H11 | 146.5° | 155.3° |
| N09 | C08 | C19 | H12 | 27.0° | 35.3° |
| C08 | C19 | C20 | C21 | 152.5° | 85.8° |
| C08 | C19 | C20 | H11 | 120.3° | 120.0° |
| C08 | C19 | C20 | H12 | 120.2° | 119.9° |
| C08 | C19 | H11 | H12 | 119.2° | 120.0° |
| C22 | C21 | C20 | BR | 179.9° | 180.0° |
| C22 | C21 | C20 | C19 | 178.9° | 180.0° |
| C21 | C20 | C19 | H11 | 32.2° | 154.3° |
| C21 | C20 | C19 | H12 | 87.3° | 34.2° |
| C20 | C21 | C22 | H13 | 179.9° | 180.0° |
| C21 | C20 | C25 | H14 | 179.6° | 180.0° |
| C19 | C20 | C21 | BR | 1.0° | 0.0° |
| C20 | C19 | H11 | H12 | 119.2° | 120.1° |
| C19 | C20 | C25 | H14 | 0.9° | 0.2° |
| BR | C21 | C22 | H13 | 0.2° | 0.0° |
| H1 | C02 | C03 | H2 | 0.9° | 0.1° |
| H5 | C12 | N11 | H17 | 178.2° | 64.0° |
| H6 | C14 | C15 | H7 | 1.3° | 0.0° |
| H7 | C15 | C16 | H8 | 0.8° | 0.0° |
| H8 | C16 | C17 | H9 | 0.1° | 0.1° |
| H9 | C17 | C18 | H10 | 0.4° | 0.4° |
| H17 | N11 | C12 | H18 | 59.9° | 176.0° |
