994
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | O17 | sing | 1.43Å | 1.42Å | |
| O17 | C6 | sing | 1.36Å | 1.41Å | |
| O22 | C1 | sing | 1.36Å | 1.39Å | |
| O22 | C23 | sing | 1.43Å | 1.43Å | |
| C6 | C1 | doub | 1.39Å | 1.44Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | O27 | sing | 1.36Å | 1.43Å | |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | N9 | sing | 1.41Å | 1.39Å | |
| C4 | C3 | sing | 1.40Å | 1.44Å | Aromatic |
| O27 | C28 | sing | 1.43Å | 1.44Å | |
| N9 | C10 | sing | 1.41Å | 1.38Å | |
| C10 | N15 | doub | 1.34Å | 1.33Å | Aromatic |
| C10 | N11 | sing | 1.34Å | 1.34Å | Aromatic |
| N15 | C14 | sing | 1.34Å | 1.34Å | Aromatic |
| N11 | C12 | doub | 1.34Å | 1.38Å | Aromatic |
| C14 | N13 | doub | 1.34Å | 1.34Å | Aromatic |
| C12 | N13 | sing | 1.34Å | 1.38Å | Aromatic |
| C12 | C32 | sing | 1.45Å | 1.52Å | Aromatic |
| C33 | C32 | doub | 1.39Å | 1.41Å | Aromatic |
| C33 | C34 | sing | 1.39Å | 1.41Å | Aromatic |
| C32 | C37 | sing | 1.39Å | 1.44Å | Aromatic |
| C34 | C35 | doub | 1.39Å | 1.40Å | Aromatic |
| C37 | N41 | sing | 1.41Å | 1.37Å | |
| C37 | N36 | doub | 1.36Å | 1.39Å | Aromatic |
| N41 | C42 | sing | 1.41Å | 1.37Å | |
| C35 | N36 | sing | 1.35Å | 1.35Å | Aromatic |
| C42 | C43 | doub | 1.39Å | 1.42Å | Aromatic |
| C42 | C47 | sing | 1.40Å | 1.42Å | Aromatic |
| C43 | C44 | sing | 1.39Å | 1.42Å | Aromatic |
| C47 | C46 | doub | 1.39Å | 1.41Å | Aromatic |
| C44 | C45 | doub | 1.40Å | 1.42Å | Aromatic |
| C46 | C45 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| N9 | HN9 | sing | 1.01Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.09Å | 1.08Å | |
| N41 | HN41 | sing | 1.02Å | 1.00Å | |
| C43 | H43 | sing | 1.09Å | 1.08Å | |
| C44 | H44 | sing | 1.09Å | 1.08Å | |
| C45 | H45 | sing | 1.09Å | 1.08Å | |
| C46 | H46 | sing | 1.09Å | 1.08Å | |
| C47 | H47 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | O17 | C6 | 113.6° | 117.0° |
| O17 | C18 | H181 | 109.5° | 109.5° |
| O17 | C18 | H182 | 109.5° | 109.5° |
| O17 | C18 | H183 | 109.4° | 109.0° |
| O17 | C6 | C1 | 123.6° | 120.6° |
| O17 | C6 | C5 | 117.2° | 119.4° |
| C1 | O22 | C23 | 110.5° | 117.0° |
| O22 | C1 | C6 | 120.3° | 120.0° |
| O22 | C1 | C2 | 119.2° | 120.0° |
| O22 | C23 | H231 | 109.5° | 109.5° |
| O22 | C23 | H232 | 109.5° | 109.5° |
| O22 | C23 | H233 | 109.5° | 109.0° |
| C1 | C6 | C5 | 119.2° | 120.0° |
| C6 | C1 | C2 | 120.5° | 120.0° |
| C6 | C5 | C4 | 121.7° | 120.1° |
| C6 | C5 | H5 | 119.1° | 119.8° |
| C1 | C2 | O27 | 119.5° | 120.6° |
| C1 | C2 | C3 | 118.8° | 120.0° |
| C5 | C4 | N9 | 116.0° | 120.1° |
| C5 | C4 | C3 | 118.5° | 119.8° |
| C4 | C5 | H5 | 119.2° | 120.1° |
| O27 | C2 | C3 | 121.8° | 119.4° |
| C2 | O27 | C28 | 115.6° | 117.0° |
| C2 | C3 | C4 | 121.5° | 120.1° |
| C2 | C3 | H3 | 119.2° | 119.7° |
| N9 | C4 | C3 | 125.5° | 120.1° |
| C4 | N9 | C10 | 129.6° | 132.5° |
| C4 | N9 | HN9 | 115.2° | 113.9° |
| C4 | C3 | H3 | 119.3° | 120.2° |
| O27 | C28 | H281 | 109.5° | 109.5° |
| O27 | C28 | H282 | 109.5° | 109.5° |
| O27 | C28 | H283 | 109.5° | 109.0° |
| N9 | C10 | N15 | 114.5° | 116.6° |
| N9 | C10 | N11 | 121.2° | 116.7° |
| C10 | N9 | HN9 | 115.2° | 113.6° |
| N15 | C10 | N11 | 124.3° | 126.6° |
| C10 | N15 | C14 | 113.8° | 113.3° |
| C10 | N11 | C12 | 121.3° | 113.0° |
| N15 | C14 | N13 | 125.9° | 126.7° |
| N15 | C14 | H14 | 117.1° | 116.6° |
| N11 | C12 | N13 | 114.8° | 127.3° |
| N11 | C12 | C32 | 120.3° | 116.3° |
| C14 | N13 | C12 | 120.0° | 113.0° |
| N13 | C14 | H14 | 117.1° | 116.7° |
| N13 | C12 | C32 | 124.9° | 116.4° |
| C12 | C32 | C33 | 118.1° | 119.5° |
| C12 | C32 | C37 | 126.1° | 122.3° |
| C32 | C33 | C34 | 122.2° | 119.7° |
| C33 | C32 | C37 | 115.8° | 118.3° |
| C32 | C33 | H33 | 118.9° | 121.1° |
| C33 | C34 | C35 | 118.3° | 117.9° |
| C34 | C33 | H33 | 118.9° | 119.1° |
| C33 | C34 | H34 | 120.8° | 121.0° |
| C32 | C37 | N41 | 120.8° | 119.0° |
| C32 | C37 | N36 | 121.4° | 123.3° |
| C34 | C35 | N36 | 121.3° | 124.1° |
| C35 | C34 | H34 | 120.9° | 121.1° |
| C34 | C35 | H35 | 119.4° | 120.8° |
| N41 | C37 | N36 | 117.8° | 117.7° |
| C37 | N41 | C42 | 125.0° | 132.6° |
| C37 | N41 | HN41 | 117.5° | 113.8° |
| C37 | N36 | C35 | 121.0° | 116.7° |
| N41 | C42 | C43 | 121.9° | 120.0° |
| N41 | C42 | C47 | 118.5° | 120.0° |
| C42 | N41 | HN41 | 117.5° | 113.5° |
| N36 | C35 | H35 | 119.3° | 115.2° |
| C43 | C42 | C47 | 119.6° | 120.0° |
| C42 | C43 | C44 | 120.3° | 120.0° |
| C42 | C43 | H43 | 119.8° | 120.6° |
| C42 | C47 | C46 | 120.2° | 120.0° |
| C42 | C47 | H47 | 119.9° | 120.6° |
| C43 | C44 | C45 | 119.6° | 120.0° |
| C44 | C43 | H43 | 119.9° | 119.4° |
| C43 | C44 | H44 | 120.2° | 120.0° |
| C47 | C46 | C45 | 120.1° | 120.0° |
| C47 | C46 | H46 | 120.0° | 120.0° |
| C46 | C47 | H47 | 119.9° | 119.4° |
| C44 | C45 | C46 | 120.1° | 120.0° |
| C45 | C44 | H44 | 120.2° | 120.0° |
| C44 | C45 | H45 | 119.9° | 120.0° |
| C46 | C45 | H45 | 119.9° | 120.0° |
| C45 | C46 | H46 | 119.9° | 120.0° |
| H181 | C18 | H182 | 109.5° | 110.0° |
| H181 | C18 | H183 | 109.5° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.4° |
| H231 | C23 | H232 | 109.4° | 110.1° |
| H231 | C23 | H233 | 109.4° | 109.4° |
| H232 | C23 | H233 | 109.5° | 109.4° |
| H281 | C28 | H282 | 109.5° | 110.0° |
| H281 | C28 | H283 | 109.4° | 109.4° |
| H282 | C28 | H283 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | O17 | C6 | C1 | 81.5° | 90.0° |
| C18 | O17 | C6 | C5 | 98.7° | 90.1° |
| O17 | C18 | H181 | H182 | 120.0° | 120.4° |
| O17 | C18 | H181 | H183 | 120.0° | 119.4° |
| O17 | C18 | H182 | H183 | 120.0° | 119.4° |
| O17 | C6 | C1 | O22 | 0.1° | 0.1° |
| O17 | C6 | C1 | C5 | 179.8° | 179.9° |
| O17 | C6 | C1 | C2 | 179.7° | 180.0° |
| O17 | C6 | C5 | C4 | 179.8° | 180.0° |
| O17 | C6 | C5 | H5 | 0.2° | 0.1° |
| C6 | O17 | C18 | H181 | 26.9° | 109.2° |
| C6 | O17 | C18 | H182 | 146.9° | 130.1° |
| C6 | O17 | C18 | H183 | 93.1° | 10.4° |
| O22 | C1 | C6 | C2 | 179.6° | 179.9° |
| O22 | C1 | C6 | C5 | 179.7° | 180.0° |
| O22 | C1 | C2 | O27 | 0.1° | 0.0° |
| O22 | C1 | C2 | C3 | 179.7° | 180.0° |
| C1 | O22 | C23 | H231 | 160.7° | 55.6° |
| C1 | O22 | C23 | H232 | 79.4° | 65.2° |
| C1 | O22 | C23 | H233 | 40.7° | 175.2° |
| C23 | O22 | C1 | C6 | 90.3° | 90.0° |
| C23 | O22 | C1 | C2 | 89.4° | 90.0° |
| O22 | C23 | H231 | H232 | 120.0° | 120.4° |
| O22 | C23 | H231 | H233 | 120.0° | 119.3° |
| O22 | C23 | H232 | H233 | 120.0° | 119.4° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C6 | C1 | C2 | O27 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.1° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.1° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | N9 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.1° |
| C1 | C2 | O27 | C3 | 179.7° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | O27 | C28 | 147.5° | 180.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.1° |
| C5 | C4 | N9 | C3 | 179.7° | 179.9° |
| C5 | C4 | N9 | C10 | 156.7° | 150.1° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | N9 | HN9 | 23.3° | 29.9° |
| O27 | C2 | C3 | C4 | 179.7° | 180.0° |
| O27 | C2 | C3 | H3 | 0.3° | 0.1° |
| C2 | O27 | C28 | H281 | 100.1° | 58.3° |
| C2 | O27 | C28 | H282 | 139.9° | 62.5° |
| C2 | O27 | C28 | H283 | 19.9° | 177.9° |
| C2 | C3 | C4 | N9 | 179.7° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C3 | C2 | O27 | C28 | 32.7° | 0.0° |
| C4 | N9 | C10 | HN9 | 180.0° | 180.0° |
| C4 | N9 | C10 | N15 | 178.1° | 180.0° |
| C4 | N9 | C10 | N11 | 1.7° | 0.0° |
| N9 | C4 | C3 | H3 | 0.3° | 0.1° |
| N9 | C4 | C5 | H5 | 0.3° | 0.1° |
| C3 | C4 | N9 | C10 | 23.7° | 30.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | N9 | HN9 | 156.3° | 150.0° |
| O27 | C28 | H281 | H282 | 120.0° | 120.4° |
| O27 | C28 | H281 | H283 | 120.0° | 119.4° |
| O27 | C28 | H282 | H283 | 120.0° | 119.4° |
| N9 | C10 | N15 | N11 | 179.7° | 179.9° |
| N9 | C10 | N15 | C14 | 179.9° | 180.0° |
| N9 | C10 | N11 | C12 | 179.6° | 180.0° |
| N15 | C10 | N11 | C12 | 0.1° | 0.1° |
| C10 | N15 | C14 | N13 | 0.3° | 0.1° |
| N15 | C10 | N9 | HN9 | 1.9° | 0.0° |
| C10 | N15 | C14 | H14 | 179.7° | 179.9° |
| N11 | C10 | N15 | C14 | 0.1° | 0.1° |
| C10 | N11 | C12 | N13 | 0.2° | 0.0° |
| C10 | N11 | C12 | C32 | 179.8° | 179.9° |
| N11 | C10 | N9 | HN9 | 178.3° | 180.0° |
| N15 | C14 | N13 | H14 | 180.0° | 179.9° |
| N15 | C14 | N13 | C12 | 0.2° | 0.0° |
| N11 | C12 | N13 | C14 | 0.0° | 0.0° |
| N11 | C12 | N13 | C32 | 180.0° | 179.9° |
| N11 | C12 | C32 | C33 | 0.1° | 90.0° |
| N11 | C12 | C32 | C37 | 179.7° | 90.0° |
| C14 | N13 | C12 | C32 | 180.0° | 179.9° |
| N13 | C12 | C32 | C33 | 179.9° | 89.9° |
| N13 | C12 | C32 | C37 | 0.3° | 90.1° |
| C12 | N13 | C14 | H14 | 179.8° | 179.9° |
| C12 | C32 | C33 | C37 | 179.9° | 180.0° |
| C12 | C32 | C33 | C34 | 179.8° | 180.0° |
| C12 | C32 | C37 | N41 | 0.3° | 0.0° |
| C12 | C32 | C37 | N36 | 179.7° | 180.0° |
| C12 | C32 | C33 | H33 | 0.2° | 0.1° |
| C32 | C33 | C34 | H33 | 180.0° | 179.8° |
| C32 | C33 | C34 | C35 | 0.0° | 0.0° |
| C33 | C32 | C37 | N41 | 179.5° | 179.9° |
| C33 | C32 | C37 | N36 | 0.5° | 0.0° |
| C32 | C33 | C34 | H34 | 180.0° | 179.9° |
| C34 | C33 | C32 | C37 | 0.3° | 0.0° |
| C33 | C34 | C35 | H34 | 180.0° | 179.9° |
| C33 | C34 | C35 | N36 | 0.2° | 0.0° |
| C33 | C34 | C35 | H35 | 179.8° | 179.9° |
| C32 | C37 | N41 | N36 | 180.0° | 180.0° |
| C32 | C37 | N41 | C42 | 158.7° | 150.1° |
| C32 | C37 | N36 | C35 | 0.3° | 0.0° |
| C37 | C32 | C33 | H33 | 179.7° | 179.8° |
| C32 | C37 | N41 | HN41 | 21.4° | 30.0° |
| C34 | C35 | N36 | C37 | 0.1° | 0.0° |
| C34 | C35 | N36 | H35 | 180.0° | 180.0° |
| C35 | C34 | C33 | H33 | 180.0° | 179.8° |
| C37 | N41 | C42 | HN41 | 180.0° | 180.0° |
| N41 | C37 | N36 | C35 | 179.7° | 179.9° |
| C37 | N41 | C42 | C43 | 95.3° | 150.0° |
| C37 | N41 | C42 | C47 | 84.4° | 30.1° |
| N36 | C37 | N41 | C42 | 21.3° | 29.9° |
| C37 | N36 | C35 | H35 | 179.9° | 180.0° |
| N36 | C37 | N41 | HN41 | 158.7° | 150.1° |
| N41 | C42 | C43 | C47 | 179.7° | 180.0° |
| N41 | C42 | C43 | C44 | 179.8° | 180.0° |
| N41 | C42 | C47 | C46 | 179.8° | 180.0° |
| N41 | C42 | C43 | H43 | 0.2° | 0.0° |
| N41 | C42 | C47 | H47 | 0.2° | 0.0° |
| N36 | C35 | C34 | H34 | 179.8° | 179.9° |
| C42 | C43 | C44 | H43 | 180.0° | 180.0° |
| C43 | C42 | C47 | C46 | 0.1° | 0.0° |
| C42 | C43 | C44 | C45 | 0.0° | 0.0° |
| C43 | C42 | N41 | HN41 | 84.7° | 30.0° |
| C42 | C43 | C44 | H44 | 179.9° | 180.0° |
| C43 | C42 | C47 | H47 | 179.9° | 180.0° |
| C47 | C42 | C43 | C44 | 0.1° | 0.0° |
| C42 | C47 | C46 | H47 | 180.0° | 180.0° |
| C42 | C47 | C46 | C45 | 0.1° | 0.0° |
| C47 | C42 | N41 | HN41 | 95.7° | 150.0° |
| C47 | C42 | C43 | H43 | 179.9° | 180.0° |
| C42 | C47 | C46 | H46 | 179.9° | 180.0° |
| C43 | C44 | C45 | H44 | 180.0° | 180.0° |
| C43 | C44 | C45 | C46 | 0.0° | 0.0° |
| C43 | C44 | C45 | H45 | 180.0° | 180.0° |
| C47 | C46 | C45 | C44 | 0.0° | 0.0° |
| C47 | C46 | C45 | H46 | 180.0° | 179.9° |
| C47 | C46 | C45 | H45 | 180.0° | 180.0° |
| C44 | C45 | C46 | H45 | 180.0° | 180.0° |
| C45 | C44 | C43 | H43 | 179.9° | 180.0° |
| C44 | C45 | C46 | H46 | 180.0° | 180.0° |
| C46 | C45 | C44 | H44 | 180.0° | 180.0° |
| C45 | C46 | C47 | H47 | 179.9° | 180.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.2° |
| H231 | C23 | H232 | H233 | 120.0° | 120.2° |
| H281 | C28 | H282 | H283 | 120.0° | 120.2° |
| H33 | C33 | C34 | H34 | 0.0° | 0.1° |
| H34 | C34 | C35 | H35 | 0.2° | 0.1° |
| H43 | C43 | C44 | H44 | 0.1° | 0.0° |
| H44 | C44 | C45 | H45 | 0.0° | 0.0° |
| H45 | C45 | C46 | H46 | 0.0° | 0.1° |
| H46 | C46 | C47 | H47 | 0.1° | 0.0° |
