DBS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.36Å | 1.35Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C4 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | HC7 | sing | 1.08Å | 1.10Å | |
| C1 | O1 | sing | 1.36Å | 1.32Å | |
| C1 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C16 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C19 | sing | 1.48Å | 1.49Å | |
| C13 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | HC13 | sing | 1.08Å | 1.10Å | |
| C10 | HC10 | sing | 1.08Å | 1.10Å | |
| C19 | O7 | doub | 1.22Å | 1.23Å | |
| C19 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C22 | sing | 1.46Å | 1.45Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C22 | C28 | sing | 1.53Å | 1.50Å | |
| C22 | C25 | sing | 1.51Å | 1.53Å | |
| C22 | HC22 | sing | 1.09Å | 1.12Å | |
| C28 | O13 | sing | 1.43Å | 1.45Å | |
| C28 | H281 | sing | 1.09Å | 1.11Å | |
| C28 | H282 | sing | 1.09Å | 1.12Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å | |
| C25 | O10 | doub | 1.34Å | 1.20Å | |
| C25 | O15 | sing | 1.21Å | 1.34Å | |
| O15 | HO15 | sing | 3.67Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | O4 | HO4 | 128.9° | 106.9° |
| O4 | C4 | C7 | 129.0° | 120.0° |
| O4 | C4 | C1 | 112.2° | 120.0° |
| C7 | C4 | C1 | 118.9° | 120.0° |
| C4 | C7 | C10 | 120.4° | 120.3° |
| C4 | C7 | HC7 | 119.5° | 119.8° |
| C4 | C1 | O1 | 114.3° | 120.1° |
| C4 | C1 | C16 | 120.2° | 119.7° |
| C10 | C7 | HC7 | 120.1° | 119.8° |
| C7 | C10 | C13 | 121.8° | 120.3° |
| C7 | C10 | HC10 | 119.3° | 119.8° |
| O1 | C1 | C16 | 125.5° | 120.2° |
| C1 | O1 | HO1 | 114.3° | 106.8° |
| C1 | C16 | C13 | 119.9° | 119.7° |
| C1 | C16 | C19 | 120.3° | 120.2° |
| C13 | C16 | C19 | 119.8° | 120.1° |
| C16 | C13 | C10 | 118.8° | 120.0° |
| C16 | C13 | HC13 | 121.3° | 120.0° |
| C16 | C19 | O7 | 120.4° | 119.9° |
| C16 | C19 | N1 | 117.6° | 120.0° |
| C10 | C13 | HC13 | 120.0° | 120.0° |
| C13 | C10 | HC10 | 118.9° | 119.9° |
| O7 | C19 | N1 | 122.0° | 120.0° |
| C19 | N1 | C22 | 123.5° | 120.0° |
| C19 | N1 | HN1 | 114.7° | 120.0° |
| C22 | N1 | HN1 | 121.8° | 120.0° |
| N1 | C22 | C28 | 111.5° | 109.5° |
| N1 | C22 | C25 | 111.3° | 109.5° |
| N1 | C22 | HC22 | 108.5° | 109.5° |
| C28 | C22 | C25 | 114.0° | 109.5° |
| C28 | C22 | HC22 | 105.5° | 109.5° |
| C22 | C28 | O13 | 113.2° | 109.5° |
| C22 | C28 | H281 | 110.9° | 109.5° |
| C22 | C28 | H282 | 110.8° | 109.4° |
| C25 | C22 | HC22 | 105.7° | 109.4° |
| C22 | C25 | O10 | 122.1° | 120.0° |
| C22 | C25 | O15 | 113.2° | 120.0° |
| O13 | C28 | H281 | 110.8° | 109.5° |
| O13 | C28 | H282 | 110.9° | 109.5° |
| C28 | O13 | HO13 | 113.2° | 106.8° |
| H281 | C28 | H282 | 99.5° | 109.5° |
| O10 | C25 | O15 | 124.7° | 120.0° |
| C25 | O15 | HO15 | 113.2° | 75.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C7 | C1 | 179.1° | 179.7° |
| O4 | C4 | C7 | C10 | 180.0° | 179.9° |
| O4 | C4 | C7 | HC7 | 0.0° | 0.1° |
| O4 | C4 | C1 | O1 | 0.2° | 0.3° |
| O4 | C4 | C1 | C16 | 179.7° | 179.8° |
| HO4 | O4 | C4 | C7 | 180.0° | 89.9° |
| HO4 | O4 | C4 | C1 | 0.9° | 89.8° |
| C4 | C7 | C10 | HC7 | 180.0° | 180.0° |
| C7 | C4 | C1 | O1 | 179.4° | 180.0° |
| C7 | C4 | C1 | C16 | 0.5° | 0.5° |
| C4 | C7 | C10 | C13 | 0.9° | 0.0° |
| C4 | C7 | C10 | HC10 | 179.1° | 180.0° |
| C1 | C4 | C7 | C10 | 0.9° | 0.2° |
| C1 | C4 | C7 | HC7 | 179.1° | 179.8° |
| C4 | C1 | O1 | C16 | 179.9° | 179.5° |
| C4 | C1 | O1 | HO1 | 180.0° | 90.0° |
| C4 | C1 | C16 | C13 | 0.1° | 0.5° |
| C4 | C1 | C16 | C19 | 179.9° | 179.7° |
| C7 | C10 | C13 | C16 | 0.6° | 0.0° |
| C7 | C10 | C13 | HC10 | 180.0° | 179.9° |
| C7 | C10 | C13 | HC13 | 179.4° | 180.0° |
| HC7 | C7 | C10 | C13 | 179.0° | 180.0° |
| HC7 | C7 | C10 | HC10 | 1.0° | 0.0° |
| O1 | C1 | C16 | C13 | 179.8° | 180.0° |
| O1 | C1 | C16 | C19 | 0.2° | 0.2° |
| C16 | C1 | O1 | HO1 | 0.1° | 90.4° |
| C1 | C16 | C13 | C19 | 179.9° | 179.8° |
| C1 | C16 | C13 | C10 | 0.1° | 0.2° |
| C1 | C16 | C13 | HC13 | 179.8° | 179.8° |
| C1 | C16 | C19 | O7 | 180.0° | 0.2° |
| C1 | C16 | C19 | N1 | 0.0° | 179.7° |
| C16 | C13 | C10 | HC13 | 180.0° | 180.0° |
| C16 | C13 | C10 | HC10 | 179.4° | 180.0° |
| C13 | C16 | C19 | O7 | 0.1° | 180.0° |
| C13 | C16 | C19 | N1 | 179.9° | 0.1° |
| C19 | C16 | C13 | C10 | 179.9° | 180.0° |
| C19 | C16 | C13 | HC13 | 0.1° | 0.0° |
| C16 | C19 | O7 | N1 | 180.0° | 179.9° |
| C16 | C19 | N1 | C22 | 179.0° | 180.0° |
| C16 | C19 | N1 | HN1 | 1.0° | 0.1° |
| HC13 | C13 | C10 | HC10 | 0.6° | 0.0° |
| O7 | C19 | N1 | C22 | 1.0° | 0.1° |
| O7 | C19 | N1 | HN1 | 179.0° | 180.0° |
| C19 | N1 | C22 | HN1 | 180.0° | 179.9° |
| C19 | N1 | C22 | C28 | 90.2° | 85.1° |
| C19 | N1 | C22 | C25 | 141.3° | 154.9° |
| C19 | N1 | C22 | HC22 | 25.5° | 35.0° |
| N1 | C22 | C28 | C25 | 127.0° | 120.0° |
| N1 | C22 | C28 | HC22 | 117.5° | 120.0° |
| N1 | C22 | C25 | HC22 | 117.5° | 120.0° |
| N1 | C22 | C28 | O13 | 115.7° | 65.0° |
| N1 | C22 | C28 | H281 | 9.6° | 55.0° |
| N1 | C22 | C28 | H282 | 119.0° | 175.0° |
| N1 | C22 | C25 | O10 | 146.0° | 180.0° |
| N1 | C22 | C25 | O15 | 33.9° | 0.0° |
| HN1 | N1 | C22 | C28 | 89.8° | 95.0° |
| HN1 | N1 | C22 | C25 | 38.7° | 25.0° |
| HN1 | N1 | C22 | HC22 | 154.5° | 145.0° |
| C28 | C22 | C25 | HC22 | 115.3° | 120.0° |
| C22 | C28 | O13 | H281 | 125.3° | 120.0° |
| C22 | C28 | O13 | H282 | 125.2° | 120.0° |
| C22 | C28 | H281 | H282 | 116.7° | 119.9° |
| C22 | C28 | O13 | HO13 | 180.0° | 180.0° |
| C28 | C22 | C25 | O10 | 86.9° | 60.0° |
| C28 | C22 | C25 | O15 | 93.2° | 120.0° |
| C25 | C22 | C28 | O13 | 11.3° | 55.0° |
| C25 | C22 | C28 | H281 | 136.6° | 175.0° |
| C25 | C22 | C28 | H282 | 113.9° | 65.0° |
| C22 | C25 | O10 | O15 | 179.8° | 180.0° |
| C22 | C25 | O15 | HO15 | 180.0° | 3.1° |
| HC22 | C22 | C28 | O13 | 126.8° | 175.0° |
| HC22 | C22 | C28 | H281 | 107.9° | 65.0° |
| HC22 | C22 | C28 | H282 | 1.5° | 55.0° |
| HC22 | C22 | C25 | O10 | 28.4° | 60.0° |
| HC22 | C22 | C25 | O15 | 151.4° | 120.0° |
| O13 | C28 | H281 | H282 | 116.7° | 120.1° |
| H281 | C28 | O13 | HO13 | 54.7° | 60.0° |
| H282 | C28 | O13 | HO13 | 54.8° | 60.0° |
| O10 | C25 | O15 | HO15 | 0.2° | 176.9° |
