UV8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O03 | C02 | doub | 1.22Å | 1.26Å | |
O01 | C02 | sing | 1.35Å | 1.24Å | |
C02 | C04 | sing | 1.47Å | 1.48Å | |
C05 | C04 | doub | 1.40Å | 1.37Å | Aromatic |
C05 | C06 | sing | 1.36Å | 1.39Å | Aromatic |
C04 | C27 | sing | 1.40Å | 1.38Å | Aromatic |
C27 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
C06 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
C25 | C07 | sing | 1.40Å | 1.41Å | Aromatic |
C25 | BR | sing | 1.89Å | 1.95Å | |
C07 | C08 | sing | 1.47Å | 1.57Å | |
C08 | C09 | doub | 1.34Å | 1.40Å | |
C09 | C10 | sing | 1.51Å | 1.51Å | |
C09 | C11 | sing | 1.47Å | 1.55Å | |
C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
C16 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
C19 | C17 | sing | 1.53Å | 1.53Å | |
C13 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
C24 | C22 | sing | 1.53Å | 1.53Å | |
C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
C15 | C17 | sing | 1.51Å | 1.55Å | |
C14 | C22 | sing | 1.51Å | 1.51Å | |
C17 | C20 | sing | 1.53Å | 1.54Å | |
C17 | C18 | sing | 1.53Å | 1.52Å | |
C22 | C21 | sing | 1.53Å | 1.45Å | |
C22 | C23 | sing | 1.53Å | 1.52Å | |
C20 | C21 | sing | 1.53Å | 1.51Å | |
O01 | H1 | sing | 0.97Å | 0.95Å | |
C05 | H2 | sing | 1.08Å | 1.08Å | |
C06 | H3 | sing | 1.08Å | 1.08Å | |
C08 | H4 | sing | 1.08Å | 1.08Å | |
C10 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C13 | H11 | sing | 1.08Å | 1.08Å | |
C16 | H12 | sing | 1.08Å | 1.08Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
C18 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
C19 | H16 | sing | 1.09Å | 1.10Å | |
C19 | H17 | sing | 1.09Å | 1.10Å | |
C19 | H18 | sing | 1.09Å | 1.10Å | |
C20 | H19 | sing | 1.09Å | 1.10Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C21 | H22 | sing | 1.09Å | 1.10Å | |
C23 | H23 | sing | 1.09Å | 1.10Å | |
C23 | H24 | sing | 1.09Å | 1.10Å | |
C23 | H25 | sing | 1.09Å | 1.10Å | |
C24 | H26 | sing | 1.09Å | 1.10Å | |
C24 | H27 | sing | 1.09Å | 1.10Å | |
C24 | H28 | sing | 1.09Å | 1.10Å | |
C27 | H29 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O03 | C02 | O01 | 119.2° | 120.0° |
O03 | C02 | C04 | 120.0° | 120.0° |
O01 | C02 | C04 | 120.8° | 120.0° |
C02 | O01 | H1 | 109.5° | 117.0° |
C02 | C04 | C05 | 122.3° | 120.0° |
C02 | C04 | C27 | 117.4° | 120.0° |
C04 | C05 | C06 | 118.9° | 120.1° |
C05 | C04 | C27 | 120.3° | 120.0° |
C04 | C05 | H2 | 120.6° | 119.9° |
C05 | C06 | C07 | 122.0° | 120.1° |
C06 | C05 | H2 | 120.6° | 119.9° |
C05 | C06 | H3 | 119.0° | 119.9° |
C04 | C27 | C25 | 121.5° | 119.9° |
C04 | C27 | H29 | 119.3° | 120.1° |
C27 | C25 | C07 | 119.4° | 119.8° |
C27 | C25 | BR | 113.6° | 120.1° |
C25 | C27 | H29 | 119.3° | 120.0° |
C06 | C07 | C25 | 118.0° | 120.0° |
C06 | C07 | C08 | 120.1° | 120.0° |
C07 | C06 | H3 | 119.0° | 119.9° |
C07 | C25 | BR | 127.0° | 120.1° |
C25 | C07 | C08 | 121.9° | 120.0° |
C07 | C08 | C09 | 128.4° | 120.0° |
C07 | C08 | H4 | 115.8° | 120.0° |
C08 | C09 | C10 | 121.9° | 120.0° |
C08 | C09 | C11 | 116.6° | 120.0° |
C09 | C08 | H4 | 115.8° | 120.0° |
C10 | C09 | C11 | 113.9° | 120.0° |
C09 | C10 | H7 | 109.5° | 109.5° |
C09 | C10 | H8 | 109.5° | 109.5° |
C09 | C10 | H9 | 109.5° | 109.5° |
C09 | C11 | C12 | 121.4° | 120.3° |
C09 | C11 | C16 | 119.6° | 120.3° |
C12 | C11 | C16 | 119.0° | 119.4° |
C11 | C12 | C13 | 120.7° | 119.6° |
C11 | C12 | H10 | 119.6° | 120.2° |
C11 | C16 | C15 | 120.9° | 120.4° |
C11 | C16 | H12 | 119.6° | 119.8° |
C12 | C13 | C14 | 120.7° | 120.8° |
C13 | C12 | H10 | 119.6° | 120.2° |
C12 | C13 | H11 | 119.7° | 119.6° |
C16 | C15 | C14 | 120.4° | 119.8° |
C16 | C15 | C17 | 117.4° | 117.6° |
C15 | C16 | H12 | 119.5° | 119.8° |
C19 | C17 | C15 | 109.5° | 109.3° |
C19 | C17 | C20 | 107.2° | 109.2° |
C19 | C17 | C18 | 109.0° | 109.2° |
C17 | C19 | H16 | 109.5° | 109.4° |
C17 | C19 | H17 | 109.5° | 109.5° |
C17 | C19 | H18 | 109.5° | 109.4° |
C13 | C14 | C15 | 118.2° | 120.0° |
C13 | C14 | C22 | 120.3° | 117.6° |
C14 | C13 | H11 | 119.7° | 119.6° |
C24 | C22 | C14 | 109.9° | 109.2° |
C24 | C22 | C21 | 111.3° | 109.2° |
C24 | C22 | C23 | 107.4° | 109.2° |
C22 | C24 | H26 | 109.5° | 109.5° |
C22 | C24 | H27 | 109.5° | 109.5° |
C22 | C24 | H28 | 109.5° | 109.5° |
C14 | C15 | C17 | 122.2° | 122.6° |
C15 | C14 | C22 | 121.4° | 122.4° |
C15 | C17 | C20 | 114.1° | 110.6° |
C15 | C17 | C18 | 108.1° | 109.3° |
C14 | C22 | C21 | 114.9° | 110.6° |
C14 | C22 | C23 | 110.2° | 109.3° |
C20 | C17 | C18 | 108.8° | 109.2° |
C17 | C20 | C21 | 115.6° | 108.4° |
C17 | C20 | H19 | 107.9° | 109.7° |
C17 | C20 | H20 | 107.9° | 109.7° |
C17 | C18 | H13 | 109.5° | 109.4° |
C17 | C18 | H14 | 109.5° | 109.5° |
C17 | C18 | H15 | 109.5° | 109.5° |
C21 | C22 | C23 | 102.7° | 109.3° |
C22 | C21 | C20 | 117.9° | 108.4° |
C22 | C21 | H21 | 107.3° | 109.7° |
C22 | C21 | H22 | 107.3° | 109.8° |
C22 | C23 | H23 | 109.5° | 109.4° |
C22 | C23 | H24 | 109.5° | 109.5° |
C22 | C23 | H25 | 109.5° | 109.4° |
C21 | C20 | H19 | 107.9° | 109.7° |
C21 | C20 | H20 | 107.9° | 109.6° |
C20 | C21 | H21 | 107.3° | 109.6° |
C20 | C21 | H22 | 107.3° | 109.7° |
H7 | C10 | H8 | 109.4° | 109.4° |
H7 | C10 | H9 | 109.5° | 109.5° |
H8 | C10 | H9 | 109.5° | 109.4° |
H13 | C18 | H14 | 109.5° | 109.5° |
H13 | C18 | H15 | 109.5° | 109.4° |
H14 | C18 | H15 | 109.5° | 109.5° |
H16 | C19 | H17 | 109.5° | 109.5° |
H16 | C19 | H18 | 109.5° | 109.4° |
H17 | C19 | H18 | 109.4° | 109.5° |
H19 | C20 | H20 | 109.4° | 109.7° |
H21 | C21 | H22 | 109.5° | 109.6° |
H23 | C23 | H24 | 109.5° | 109.5° |
H23 | C23 | H25 | 109.4° | 109.4° |
H24 | C23 | H25 | 109.5° | 109.5° |
H26 | C24 | H27 | 109.5° | 109.4° |
H26 | C24 | H28 | 109.4° | 109.5° |
H27 | C24 | H28 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O03 | C02 | O01 | C04 | 178.7° | 180.0° |
O03 | C02 | C04 | C05 | 142.1° | 179.7° |
O03 | C02 | C04 | C27 | 37.8° | 0.0° |
O03 | C02 | O01 | H1 | 0.0° | 0.1° |
O01 | C02 | C04 | C05 | 39.2° | 0.3° |
O01 | C02 | C04 | C27 | 141.0° | 180.0° |
C02 | C04 | C05 | C27 | 179.9° | 179.7° |
C02 | C04 | C05 | C06 | 179.9° | 179.9° |
C02 | C04 | C27 | C25 | 180.0° | 179.7° |
C04 | C02 | O01 | H1 | 178.7° | 180.0° |
C02 | C04 | C05 | H2 | 0.0° | 0.0° |
C02 | C04 | C27 | H29 | 0.1° | 0.0° |
C04 | C05 | C06 | H2 | 180.0° | 179.9° |
C05 | C04 | C27 | C25 | 0.2° | 0.5° |
C04 | C05 | C06 | C07 | 0.2° | 0.1° |
C04 | C05 | C06 | H3 | 179.8° | 180.0° |
C05 | C04 | C27 | H29 | 179.8° | 179.7° |
C06 | C05 | C04 | C27 | 0.2° | 0.3° |
C05 | C06 | C07 | H3 | 180.0° | 180.0° |
C05 | C06 | C07 | C25 | 0.5° | 0.0° |
C05 | C06 | C07 | C08 | 179.8° | 179.9° |
C04 | C27 | C25 | H29 | 180.0° | 179.8° |
C04 | C27 | C25 | C07 | 0.2° | 0.5° |
C04 | C27 | C25 | BR | 179.9° | 179.7° |
C27 | C04 | C05 | H2 | 179.8° | 179.7° |
C27 | C25 | C07 | C06 | 0.5° | 0.2° |
C27 | C25 | C07 | BR | 179.9° | 179.8° |
C27 | C25 | C07 | C08 | 179.8° | 179.7° |
C06 | C07 | C25 | C08 | 179.7° | 179.9° |
C06 | C07 | C25 | BR | 179.6° | 180.0° |
C06 | C07 | C08 | C09 | 4.7° | 39.4° |
C07 | C06 | C05 | H2 | 179.8° | 180.0° |
C06 | C07 | C08 | H4 | 175.3° | 140.6° |
C25 | C07 | C08 | C09 | 175.0° | 140.7° |
C25 | C07 | C06 | H3 | 179.5° | 180.0° |
C25 | C07 | C08 | H4 | 5.0° | 39.3° |
C07 | C25 | C27 | H29 | 179.8° | 179.8° |
BR | C25 | C07 | C08 | 0.1° | 0.1° |
BR | C25 | C27 | H29 | 0.1° | 0.0° |
C07 | C08 | C09 | H4 | 180.0° | 180.0° |
C07 | C08 | C09 | C10 | 41.9° | 6.6° |
C07 | C08 | C09 | C11 | 170.3° | 173.4° |
C08 | C07 | C06 | H3 | 0.2° | 0.1° |
C08 | C09 | C10 | C11 | 148.6° | 180.0° |
C08 | C09 | C11 | C12 | 25.2° | 65.0° |
C08 | C09 | C11 | C16 | 154.3° | 115.3° |
C08 | C09 | C10 | H7 | 180.0° | 88.5° |
C08 | C09 | C10 | H8 | 60.0° | 151.5° |
C08 | C09 | C10 | H9 | 60.0° | 31.6° |
C10 | C09 | C11 | C12 | 175.5° | 115.0° |
C10 | C09 | C11 | C16 | 3.9° | 64.7° |
C10 | C09 | C08 | H4 | 138.1° | 173.4° |
C09 | C10 | H7 | H8 | 120.0° | 120.0° |
C09 | C10 | H7 | H9 | 120.0° | 120.1° |
C09 | C10 | H8 | H9 | 120.0° | 120.0° |
C09 | C11 | C12 | C16 | 179.5° | 179.7° |
C09 | C11 | C12 | C13 | 179.6° | 179.9° |
C09 | C11 | C16 | C15 | 179.6° | 179.8° |
C11 | C09 | C08 | H4 | 9.7° | 6.6° |
C11 | C09 | C10 | H7 | 31.4° | 91.5° |
C11 | C09 | C10 | H8 | 88.6° | 28.5° |
C11 | C09 | C10 | H9 | 151.4° | 148.4° |
C09 | C11 | C12 | H10 | 0.3° | 0.0° |
C09 | C11 | C16 | H12 | 0.4° | 0.1° |
C11 | C12 | C13 | H10 | 180.0° | 179.9° |
C12 | C11 | C16 | C15 | 0.1° | 0.5° |
C11 | C12 | C13 | C14 | 0.0° | 0.1° |
C11 | C12 | C13 | H11 | 180.0° | 179.8° |
C12 | C11 | C16 | H12 | 179.9° | 179.8° |
C16 | C11 | C12 | C13 | 0.2° | 0.4° |
C11 | C16 | C15 | H12 | 180.0° | 179.7° |
C11 | C16 | C15 | C14 | 0.1° | 0.3° |
C11 | C16 | C15 | C17 | 179.7° | 179.9° |
C16 | C11 | C12 | H10 | 179.8° | 179.7° |
C12 | C13 | C14 | H11 | 180.0° | 179.9° |
C12 | C13 | C14 | C15 | 0.1° | 0.1° |
C12 | C13 | C14 | C22 | 179.4° | 179.8° |
C16 | C15 | C17 | C19 | 55.8° | 42.5° |
C16 | C15 | C14 | C13 | 0.2° | 0.0° |
C16 | C15 | C14 | C17 | 179.7° | 179.6° |
C16 | C15 | C14 | C22 | 179.4° | 179.8° |
C16 | C15 | C17 | C20 | 176.0° | 162.8° |
C16 | C15 | C17 | C18 | 62.8° | 76.9° |
C19 | C17 | C15 | C14 | 124.4° | 137.9° |
C19 | C17 | C15 | C20 | 120.2° | 120.3° |
C19 | C17 | C15 | C18 | 118.6° | 119.4° |
C19 | C17 | C20 | C18 | 117.8° | 119.4° |
C19 | C17 | C20 | C21 | 146.7° | 171.4° |
C19 | C17 | C18 | H13 | 180.0° | 59.5° |
C19 | C17 | C18 | H14 | 60.0° | 60.5° |
C19 | C17 | C18 | H15 | 60.0° | 179.5° |
C17 | C19 | H16 | H17 | 120.0° | 120.1° |
C17 | C19 | H16 | H18 | 120.0° | 119.9° |
C17 | C19 | H17 | H18 | 120.0° | 120.0° |
C19 | C17 | C20 | H19 | 92.4° | 68.9° |
C19 | C17 | C20 | H20 | 25.8° | 51.7° |
C13 | C14 | C22 | C24 | 71.1° | 77.3° |
C13 | C14 | C15 | C22 | 179.2° | 179.8° |
C13 | C14 | C15 | C17 | 179.6° | 179.6° |
C13 | C14 | C22 | C21 | 162.5° | 162.4° |
C13 | C14 | C22 | C23 | 47.1° | 42.1° |
C14 | C13 | C12 | H10 | 179.9° | 180.0° |
C24 | C22 | C14 | C15 | 109.7° | 102.5° |
C24 | C22 | C14 | C21 | 126.5° | 120.2° |
C24 | C22 | C14 | C23 | 118.2° | 119.4° |
C24 | C22 | C21 | C23 | 114.6° | 119.4° |
C24 | C22 | C21 | C20 | 86.5° | 69.1° |
C24 | C22 | C21 | H21 | 34.7° | 171.2° |
C24 | C22 | C21 | H22 | 152.3° | 50.7° |
C24 | C22 | C23 | H23 | 180.0° | 179.4° |
C24 | C22 | C23 | H24 | 60.0° | 60.6° |
C24 | C22 | C23 | H25 | 60.0° | 59.5° |
C22 | C24 | H26 | H27 | 120.0° | 120.0° |
C22 | C24 | H26 | H28 | 120.0° | 120.0° |
C22 | C24 | H27 | H28 | 120.0° | 120.0° |
C14 | C15 | C17 | C20 | 4.2° | 17.6° |
C14 | C15 | C17 | C18 | 117.0° | 102.6° |
C15 | C14 | C22 | C21 | 16.7° | 17.8° |
C15 | C14 | C22 | C23 | 132.1° | 138.1° |
C15 | C14 | C13 | H11 | 179.9° | 180.0° |
C14 | C15 | C16 | H12 | 180.0° | 180.0° |
C17 | C15 | C14 | C22 | 0.3° | 0.6° |
C15 | C17 | C20 | C18 | 120.8° | 120.3° |
C15 | C17 | C20 | C21 | 25.2° | 51.0° |
C17 | C15 | C16 | H12 | 0.3° | 0.4° |
C15 | C17 | C18 | H13 | 61.0° | 60.0° |
C15 | C17 | C18 | H14 | 59.0° | 180.0° |
C15 | C17 | C18 | H15 | 179.0° | 59.9° |
C15 | C17 | C19 | H16 | 180.0° | 59.9° |
C15 | C17 | C19 | H17 | 60.0° | 180.0° |
C15 | C17 | C19 | H18 | 60.0° | 60.0° |
C15 | C17 | C20 | H19 | 146.1° | 170.8° |
C15 | C17 | C20 | H20 | 95.7° | 68.7° |
C14 | C22 | C21 | C23 | 119.6° | 120.4° |
C14 | C22 | C21 | C20 | 39.2° | 51.2° |
C22 | C14 | C13 | H11 | 0.6° | 0.2° |
C14 | C22 | C21 | H21 | 160.4° | 68.5° |
C14 | C22 | C21 | H22 | 82.0° | 171.0° |
C14 | C22 | C23 | H23 | 60.3° | 60.0° |
C14 | C22 | C23 | H24 | 179.7° | 180.0° |
C14 | C22 | C23 | H25 | 59.7° | 59.9° |
C14 | C22 | C24 | H26 | 180.0° | 60.0° |
C14 | C22 | C24 | H27 | 60.0° | 180.0° |
C14 | C22 | C24 | H28 | 60.0° | 60.0° |
C17 | C20 | C21 | C22 | 44.4° | 69.9° |
C17 | C20 | C21 | H19 | 120.9° | 119.8° |
C17 | C20 | C21 | H20 | 120.9° | 119.7° |
C20 | C17 | C18 | H13 | 63.4° | 178.9° |
C20 | C17 | C18 | H14 | 176.6° | 58.9° |
C20 | C17 | C18 | H15 | 56.6° | 61.1° |
C20 | C17 | C19 | H16 | 55.7° | 61.2° |
C20 | C17 | C19 | H17 | 175.7° | 58.9° |
C20 | C17 | C19 | H18 | 64.3° | 178.9° |
C17 | C20 | H19 | H20 | 117.2° | 120.6° |
C17 | C20 | C21 | H21 | 165.7° | 49.8° |
C17 | C20 | C21 | H22 | 76.7° | 170.2° |
C18 | C17 | C20 | C21 | 95.5° | 69.3° |
C17 | C18 | H13 | H14 | 120.0° | 120.0° |
C17 | C18 | H13 | H15 | 120.0° | 120.0° |
C17 | C18 | H14 | H15 | 120.0° | 120.0° |
C18 | C17 | C19 | H16 | 61.9° | 179.4° |
C18 | C17 | C19 | H17 | 58.1° | 60.5° |
C18 | C17 | C19 | H18 | 178.0° | 59.5° |
C18 | C17 | C20 | H19 | 25.3° | 50.5° |
C18 | C17 | C20 | H20 | 143.5° | 171.1° |
C22 | C21 | C20 | H21 | 121.2° | 119.7° |
C22 | C21 | C20 | H22 | 121.2° | 119.9° |
C22 | C21 | C20 | H19 | 165.4° | 170.3° |
C22 | C21 | C20 | H20 | 76.5° | 49.8° |
C22 | C21 | H21 | H22 | 116.2° | 120.6° |
C21 | C22 | C23 | H23 | 62.6° | 61.2° |
C21 | C22 | C23 | H24 | 57.5° | 58.8° |
C21 | C22 | C23 | H25 | 177.5° | 178.9° |
C21 | C22 | C24 | H26 | 51.6° | 178.9° |
C21 | C22 | C24 | H27 | 68.5° | 58.9° |
C21 | C22 | C24 | H28 | 171.5° | 61.1° |
C23 | C22 | C21 | C20 | 158.8° | 171.5° |
C23 | C22 | C21 | H21 | 80.0° | 51.8° |
C23 | C22 | C21 | H22 | 37.6° | 68.7° |
C22 | C23 | H23 | H24 | 120.0° | 120.0° |
C22 | C23 | H23 | H25 | 120.0° | 119.9° |
C22 | C23 | H24 | H25 | 120.0° | 120.0° |
C23 | C22 | C24 | H26 | 60.1° | 59.4° |
C23 | C22 | C24 | H27 | 179.9° | 60.5° |
C23 | C22 | C24 | H28 | 59.9° | 179.5° |
C21 | C20 | H19 | H20 | 117.2° | 120.5° |
C20 | C21 | H21 | H22 | 116.2° | 120.4° |
H2 | C05 | C06 | H3 | 0.2° | 0.0° |
H7 | C10 | H8 | H9 | 120.0° | 120.0° |
H10 | C12 | C13 | H11 | 0.1° | 0.1° |
H13 | C18 | H14 | H15 | 120.0° | 120.0° |
H16 | C19 | H17 | H18 | 120.0° | 120.0° |
H19 | C20 | C21 | H21 | 73.4° | 69.9° |
H19 | C20 | C21 | H22 | 44.2° | 50.4° |
H20 | C20 | C21 | H21 | 44.7° | 169.5° |
H20 | C20 | C21 | H22 | 162.3° | 70.1° |
H23 | C23 | H24 | H25 | 120.0° | 120.0° |
H26 | C24 | H27 | H28 | 120.0° | 120.0° |