VED
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.27Å | |
| O12 | C11 | doub | 1.21Å | 1.26Å | |
| C03 | C02 | sing | 1.51Å | 1.57Å | |
| C03 | C04 | sing | 1.51Å | 1.49Å | |
| C02 | O30 | sing | 1.34Å | 1.23Å | |
| C11 | C10 | sing | 1.48Å | 1.57Å | |
| C11 | O13 | sing | 1.35Å | 1.24Å | |
| C10 | C09 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.35Å | 1.37Å | Aromatic |
| C04 | C29 | sing | 1.46Å | 1.45Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.48Å | 1.51Å | |
| C05 | O15 | sing | 1.35Å | 1.41Å | Aromatic |
| C29 | C28 | doub | 1.40Å | 1.39Å | Aromatic |
| C29 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C28 | C27 | sing | 1.36Å | 1.39Å | Aromatic |
| O15 | C16 | sing | 1.35Å | 1.39Å | Aromatic |
| C27 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.48Å | 1.53Å | |
| C23 | O22 | sing | 1.43Å | 1.44Å | |
| C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C26 | sing | 1.39Å | 1.42Å | Aromatic |
| O22 | C21 | sing | 1.36Å | 1.39Å | |
| C21 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| O13 | H1 | sing | 0.97Å | 0.95Å | |
| O30 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 116.9° | 120.0° |
| O01 | C02 | O30 | 123.8° | 120.0° |
| O12 | C11 | C10 | 117.9° | 120.0° |
| O12 | C11 | O13 | 122.4° | 120.0° |
| C02 | C03 | C04 | 116.5° | 109.5° |
| C03 | C02 | O30 | 119.3° | 120.0° |
| C02 | C03 | H032 | 107.7° | 109.5° |
| C02 | C03 | H031 | 107.7° | 109.5° |
| C03 | C04 | C05 | 124.5° | 127.0° |
| C03 | C04 | C29 | 128.5° | 126.9° |
| C04 | C03 | H032 | 107.7° | 109.4° |
| C04 | C03 | H031 | 107.7° | 109.5° |
| C02 | O30 | H2 | 109.5° | 117.0° |
| C10 | C11 | O13 | 119.7° | 120.0° |
| C11 | C10 | C09 | 119.4° | 120.1° |
| C11 | C10 | C14 | 122.5° | 120.1° |
| C11 | O13 | H1 | 109.5° | 117.0° |
| C09 | C10 | C14 | 118.2° | 119.9° |
| C10 | C09 | C08 | 119.4° | 120.2° |
| C10 | C09 | H091 | 120.3° | 120.0° |
| C10 | C14 | C06 | 124.3° | 119.7° |
| C10 | C14 | H141 | 117.8° | 120.2° |
| C09 | C08 | C07 | 121.1° | 120.3° |
| C09 | C08 | H081 | 119.4° | 119.9° |
| C08 | C09 | H091 | 120.3° | 119.9° |
| C14 | C06 | C07 | 115.4° | 119.8° |
| C14 | C06 | C05 | 123.9° | 120.1° |
| C06 | C14 | H141 | 117.9° | 120.1° |
| C08 | C07 | C06 | 121.7° | 120.2° |
| C08 | C07 | H071 | 119.2° | 120.0° |
| C07 | C08 | H081 | 119.5° | 119.8° |
| C05 | C04 | C29 | 106.9° | 106.1° |
| C04 | C05 | C06 | 134.4° | 125.0° |
| C04 | C05 | O15 | 110.4° | 109.9° |
| C04 | C29 | C28 | 139.1° | 134.0° |
| C04 | C29 | C16 | 106.4° | 105.6° |
| C07 | C06 | C05 | 120.7° | 120.1° |
| C06 | C07 | H071 | 119.2° | 119.9° |
| C06 | C05 | O15 | 115.2° | 125.1° |
| C05 | O15 | C16 | 107.0° | 110.9° |
| C28 | C29 | C16 | 114.5° | 120.3° |
| C29 | C28 | C27 | 122.2° | 119.9° |
| C29 | C28 | H281 | 118.9° | 120.1° |
| C29 | C16 | O15 | 109.2° | 107.5° |
| C29 | C16 | C17 | 124.3° | 119.3° |
| C28 | C27 | C18 | 123.6° | 120.3° |
| C27 | C28 | H281 | 118.9° | 120.0° |
| C28 | C27 | H271 | 118.2° | 119.8° |
| O15 | C16 | C17 | 126.5° | 133.2° |
| C27 | C18 | C17 | 114.9° | 120.4° |
| C27 | C18 | C19 | 121.1° | 119.8° |
| C18 | C27 | H271 | 118.2° | 119.8° |
| C16 | C17 | C18 | 120.4° | 119.8° |
| C16 | C17 | H171 | 119.8° | 120.1° |
| C17 | C18 | C19 | 123.9° | 119.8° |
| C18 | C17 | H171 | 119.8° | 120.1° |
| C18 | C19 | C20 | 122.5° | 120.1° |
| C18 | C19 | C26 | 123.3° | 120.1° |
| C23 | O22 | C21 | 117.9° | 117.0° |
| O22 | C23 | H233 | 109.5° | 109.5° |
| O22 | C23 | H231 | 109.4° | 109.5° |
| O22 | C23 | H232 | 109.5° | 109.4° |
| C19 | C20 | C21 | 124.6° | 119.8° |
| C20 | C19 | C26 | 114.2° | 119.8° |
| C19 | C20 | H201 | 117.7° | 120.1° |
| C20 | C21 | O22 | 119.3° | 120.0° |
| C20 | C21 | C24 | 119.7° | 120.0° |
| C21 | C20 | H201 | 117.7° | 120.1° |
| C19 | C26 | C25 | 122.3° | 120.0° |
| C19 | C26 | H261 | 118.8° | 120.0° |
| O22 | C21 | C24 | 121.0° | 120.0° |
| C21 | C24 | C25 | 117.8° | 120.2° |
| C21 | C24 | H241 | 121.1° | 119.9° |
| C26 | C25 | C24 | 121.3° | 120.2° |
| C25 | C26 | H261 | 118.8° | 120.0° |
| C26 | C25 | H251 | 119.4° | 119.9° |
| C25 | C24 | H241 | 121.1° | 119.9° |
| C24 | C25 | H251 | 119.4° | 119.9° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H233 | C23 | H231 | 109.5° | 109.5° |
| H233 | C23 | H232 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | O30 | 179.8° | 180.0° |
| O01 | C02 | C03 | C04 | 137.0° | 0.0° |
| O01 | C02 | C03 | H032 | 16.0° | 120.0° |
| O01 | C02 | C03 | H031 | 101.9° | 120.0° |
| O01 | C02 | O30 | H2 | 0.0° | 0.0° |
| O12 | C11 | C10 | O13 | 180.0° | 179.9° |
| O12 | C11 | C10 | C09 | 132.4° | 180.0° |
| O12 | C11 | C10 | C14 | 47.4° | 0.3° |
| O12 | C11 | O13 | H1 | 0.0° | 0.1° |
| C02 | C03 | C04 | H032 | 121.0° | 120.0° |
| C02 | C03 | C04 | H031 | 121.0° | 120.1° |
| C02 | C03 | C04 | C05 | 112.0° | 85.0° |
| C02 | C03 | C04 | C29 | 68.7° | 94.7° |
| C02 | C03 | H032 | H031 | 116.8° | 120.0° |
| C03 | C02 | O30 | H2 | 179.8° | 180.0° |
| C04 | C03 | C02 | O30 | 43.2° | 180.0° |
| C03 | C04 | C05 | C29 | 179.4° | 179.8° |
| C03 | C04 | C05 | C06 | 0.4° | 0.1° |
| C03 | C04 | C05 | O15 | 179.5° | 180.0° |
| C03 | C04 | C29 | C28 | 0.7° | 0.8° |
| C03 | C04 | C29 | C16 | 179.5° | 180.0° |
| C04 | C03 | H032 | H031 | 116.8° | 120.0° |
| O30 | C02 | C03 | H032 | 164.2° | 60.0° |
| O30 | C02 | C03 | H031 | 77.8° | 60.0° |
| C11 | C10 | C09 | C14 | 179.8° | 179.7° |
| C11 | C10 | C09 | C08 | 180.0° | 179.7° |
| C11 | C10 | C14 | C06 | 179.8° | 179.7° |
| C11 | C10 | C09 | H091 | 0.0° | 0.3° |
| C11 | C10 | C14 | H141 | 0.2° | 0.4° |
| C10 | C11 | O13 | H1 | 180.0° | 180.0° |
| O13 | C11 | C10 | C09 | 47.6° | 0.1° |
| O13 | C11 | C10 | C14 | 132.6° | 179.8° |
| C10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C09 | C10 | C14 | C06 | 0.4° | 0.0° |
| C10 | C09 | C08 | C07 | 0.1° | 0.0° |
| C10 | C09 | C08 | H081 | 179.9° | 180.0° |
| C09 | C10 | C14 | H141 | 179.6° | 179.9° |
| C14 | C10 | C09 | C08 | 0.2° | 0.0° |
| C10 | C14 | C06 | H141 | 180.0° | 179.9° |
| C10 | C14 | C06 | C07 | 0.4° | 0.1° |
| C10 | C14 | C06 | C05 | 179.9° | 180.0° |
| C14 | C10 | C09 | H091 | 179.8° | 180.0° |
| C09 | C08 | C07 | H081 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 0.2° | 0.1° |
| C09 | C08 | C07 | H071 | 179.8° | 180.0° |
| C14 | C06 | C07 | C08 | 0.3° | 0.1° |
| C14 | C06 | C05 | C04 | 53.2° | 131.3° |
| C14 | C06 | C07 | C05 | 179.5° | 179.9° |
| C14 | C06 | C05 | O15 | 126.8° | 48.8° |
| C14 | C06 | C07 | H071 | 179.7° | 180.0° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 179.8° | 180.0° |
| C07 | C08 | C09 | H091 | 179.9° | 180.0° |
| C04 | C05 | C06 | C07 | 126.2° | 48.8° |
| C04 | C05 | C06 | O15 | 179.9° | 179.9° |
| C05 | C04 | C29 | C28 | 179.9° | 179.5° |
| C05 | C04 | C29 | C16 | 0.1° | 0.3° |
| C04 | C05 | O15 | C16 | 0.1° | 0.2° |
| C05 | C04 | C03 | H032 | 126.9° | 34.9° |
| C05 | C04 | C03 | H031 | 9.0° | 154.9° |
| C29 | C04 | C05 | C06 | 179.8° | 179.8° |
| C29 | C04 | C05 | O15 | 0.1° | 0.3° |
| C04 | C29 | C28 | C16 | 179.8° | 179.1° |
| C04 | C29 | C28 | C27 | 179.8° | 179.9° |
| C04 | C29 | C16 | O15 | 0.1° | 0.1° |
| C04 | C29 | C16 | C17 | 179.9° | 179.9° |
| C04 | C29 | C28 | H281 | 0.2° | 0.6° |
| C29 | C04 | C03 | H032 | 52.3° | 145.4° |
| C29 | C04 | C03 | H031 | 170.3° | 25.4° |
| C07 | C06 | C05 | O15 | 53.7° | 131.1° |
| C06 | C07 | C08 | H081 | 179.8° | 180.0° |
| C07 | C06 | C14 | H141 | 179.6° | 180.0° |
| C06 | C05 | O15 | C16 | 179.9° | 179.9° |
| C05 | C06 | C07 | H071 | 0.2° | 0.0° |
| C05 | C06 | C14 | H141 | 0.1° | 0.1° |
| C05 | O15 | C16 | C29 | 0.0° | 0.0° |
| C05 | O15 | C16 | C17 | 180.0° | 180.0° |
| C29 | C28 | C27 | H281 | 180.0° | 179.6° |
| C28 | C29 | C16 | O15 | 180.0° | 179.5° |
| C29 | C28 | C27 | C18 | 0.3° | 0.4° |
| C28 | C29 | C16 | C17 | 0.1° | 0.5° |
| C29 | C28 | C27 | H271 | 179.7° | 180.0° |
| C16 | C29 | C28 | C27 | 0.0° | 0.7° |
| C29 | C16 | O15 | C17 | 180.0° | 180.0° |
| C29 | C16 | C17 | C18 | 0.4° | 0.0° |
| C29 | C16 | C17 | H171 | 179.6° | 179.7° |
| C16 | C29 | C28 | H281 | 180.0° | 179.7° |
| C28 | C27 | C18 | H271 | 180.0° | 179.6° |
| C28 | C27 | C18 | C17 | 0.6° | 0.1° |
| C28 | C27 | C18 | C19 | 179.4° | 180.0° |
| O15 | C16 | C17 | C18 | 179.7° | 180.0° |
| O15 | C16 | C17 | H171 | 0.3° | 0.3° |
| C27 | C18 | C17 | C16 | 0.6° | 0.3° |
| C27 | C18 | C17 | C19 | 178.8° | 179.9° |
| C27 | C18 | C19 | C20 | 22.5° | 0.0° |
| C27 | C18 | C19 | C26 | 157.9° | 180.0° |
| C27 | C18 | C17 | H171 | 179.4° | 180.0° |
| C18 | C27 | C28 | H281 | 179.7° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 179.4° | 179.8° |
| C17 | C18 | C19 | C20 | 156.2° | 180.0° |
| C17 | C18 | C19 | C26 | 23.4° | 0.0° |
| C17 | C18 | C27 | H271 | 179.4° | 179.5° |
| C18 | C19 | C20 | C26 | 179.6° | 180.0° |
| C18 | C19 | C20 | C21 | 179.9° | 180.0° |
| C18 | C19 | C26 | C25 | 179.8° | 180.0° |
| C19 | C18 | C17 | H171 | 0.6° | 0.1° |
| C18 | C19 | C20 | H201 | 0.1° | 0.2° |
| C18 | C19 | C26 | H261 | 0.3° | 0.1° |
| C19 | C18 | C27 | H271 | 0.6° | 0.5° |
| C23 | O22 | C21 | C20 | 59.4° | 180.0° |
| C23 | O22 | C21 | C24 | 120.2° | 0.0° |
| O22 | C23 | H233 | H231 | 120.0° | 120.0° |
| O22 | C23 | H233 | H232 | 120.0° | 119.9° |
| O22 | C23 | H231 | H232 | 120.0° | 120.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C19 | C20 | C21 | O22 | 179.9° | 180.0° |
| C19 | C20 | C21 | C24 | 0.4° | 0.0° |
| C20 | C19 | C26 | C25 | 0.1° | 0.0° |
| C20 | C19 | C26 | H261 | 179.9° | 179.9° |
| C21 | C20 | C19 | C26 | 0.3° | 0.0° |
| C20 | C21 | O22 | C24 | 179.6° | 180.0° |
| C20 | C21 | C24 | C25 | 0.3° | 0.0° |
| C20 | C21 | C24 | H241 | 179.7° | 180.0° |
| C19 | C26 | C25 | H261 | 180.0° | 179.9° |
| C19 | C26 | C25 | C24 | 0.1° | 0.0° |
| C26 | C19 | C20 | H201 | 179.7° | 179.7° |
| C19 | C26 | C25 | H251 | 179.9° | 179.9° |
| O22 | C21 | C24 | C25 | 179.9° | 180.0° |
| O22 | C21 | C20 | H201 | 0.0° | 0.3° |
| O22 | C21 | C24 | H241 | 0.1° | 0.0° |
| C21 | O22 | C23 | H233 | 180.0° | 60.0° |
| C21 | O22 | C23 | H231 | 60.0° | 60.0° |
| C21 | O22 | C23 | H232 | 60.0° | 180.0° |
| C21 | C24 | C25 | C26 | 0.2° | 0.0° |
| C21 | C24 | C25 | H241 | 180.0° | 180.0° |
| C24 | C21 | C20 | H201 | 179.6° | 179.8° |
| C21 | C24 | C25 | H251 | 179.8° | 179.9° |
| C26 | C25 | C24 | H251 | 180.0° | 179.9° |
| C26 | C25 | C24 | H241 | 179.8° | 180.0° |
| C24 | C25 | C26 | H261 | 179.9° | 179.9° |
| H241 | C24 | C25 | H251 | 0.2° | 0.1° |
| H261 | C26 | C25 | H251 | 0.1° | 0.0° |
| H281 | C28 | C27 | H271 | 0.2° | 0.4° |
| H071 | C07 | C08 | H081 | 0.2° | 0.0° |
| H081 | C08 | C09 | H091 | 0.1° | 0.0° |
| H233 | C23 | H231 | H232 | 120.0° | 120.0° |
