UOV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C18 | O19 | sing | 1.44Å | 1.37Å | |
C18 | C17 | sing | 1.54Å | 1.52Å | |
O19 | C16 | sing | 1.44Å | 1.40Å | |
C17 | C16 | sing | 1.54Å | 1.58Å | |
C16 | C15 | sing | 1.53Å | 1.59Å | |
C16 | C20 | sing | 1.53Å | 1.57Å | |
C15 | C14 | sing | 1.53Å | 1.57Å | |
C20 | C21 | sing | 1.53Å | 1.59Å | |
C14 | N13 | sing | 1.47Å | 1.54Å | |
C21 | N13 | sing | 1.47Å | 1.50Å | |
N13 | C11 | sing | 1.35Å | 1.48Å | |
C11 | O12 | doub | 1.22Å | 1.22Å | |
C11 | N10 | sing | 1.35Å | 1.44Å | |
N10 | C09 | sing | 1.40Å | 1.47Å | |
C22 | C09 | doub | 1.39Å | 1.46Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
C09 | C08 | sing | 1.39Å | 1.46Å | Aromatic |
C23 | C06 | doub | 1.39Å | 1.46Å | Aromatic |
C08 | C07 | doub | 1.38Å | 1.44Å | Aromatic |
C06 | C07 | sing | 1.39Å | 1.44Å | Aromatic |
C06 | C05 | sing | 1.48Å | 1.56Å | |
C24 | C05 | doub | 1.39Å | 1.45Å | Aromatic |
C24 | C25 | sing | 1.38Å | 1.43Å | Aromatic |
C05 | C04 | sing | 1.39Å | 1.45Å | Aromatic |
C25 | C02 | doub | 1.38Å | 1.44Å | Aromatic |
C04 | C03 | doub | 1.38Å | 1.44Å | Aromatic |
C02 | C03 | sing | 1.38Å | 1.45Å | Aromatic |
C02 | C01 | sing | 1.51Å | 1.52Å | |
C14 | H1 | sing | 1.09Å | 1.10Å | |
C14 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C21 | H7 | sing | 1.09Å | 1.10Å | |
C21 | H8 | sing | 1.09Å | 1.10Å | |
C24 | H9 | sing | 1.08Å | 1.08Å | |
C25 | H10 | sing | 1.08Å | 1.08Å | |
C01 | H11 | sing | 1.09Å | 1.10Å | |
C01 | H12 | sing | 1.09Å | 1.10Å | |
C01 | H13 | sing | 1.09Å | 1.10Å | |
C03 | H14 | sing | 1.08Å | 1.08Å | |
C04 | H15 | sing | 1.08Å | 1.08Å | |
C07 | H16 | sing | 1.08Å | 1.08Å | |
C08 | H17 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H19 | sing | 1.09Å | 1.10Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C20 | H21 | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
N10 | H24 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O19 | C18 | C17 | 90.0° | 85.6° |
C18 | O19 | C16 | 97.9° | 93.2° |
O19 | C18 | H18 | 114.1° | 113.8° |
O19 | C18 | H19 | 114.1° | 113.9° |
C18 | C17 | C16 | 84.7° | 85.7° |
C18 | C17 | H5 | 115.3° | 113.9° |
C18 | C17 | H6 | 115.2° | 114.0° |
C17 | C18 | H18 | 114.1° | 113.9° |
C17 | C18 | H19 | 114.1° | 113.9° |
O19 | C16 | C17 | 87.1° | 86.0° |
O19 | C16 | C15 | 121.5° | 113.7° |
O19 | C16 | C20 | 103.7° | 113.7° |
C17 | C16 | C15 | 112.5° | 113.7° |
C17 | C16 | C20 | 119.4° | 113.7° |
C16 | C17 | H5 | 115.2° | 113.8° |
C16 | C17 | H6 | 115.2° | 113.8° |
C15 | C16 | C20 | 111.1° | 113.3° |
C16 | C15 | C14 | 114.6° | 109.1° |
C16 | C15 | H3 | 108.2° | 109.5° |
C16 | C15 | H4 | 108.2° | 109.6° |
C16 | C20 | C21 | 114.3° | 109.1° |
C16 | C20 | H20 | 108.3° | 109.5° |
C16 | C20 | H21 | 108.3° | 109.5° |
C15 | C14 | N13 | 110.1° | 108.7° |
C15 | C14 | H1 | 109.3° | 109.5° |
C15 | C14 | H2 | 109.3° | 109.7° |
C14 | C15 | H3 | 108.2° | 109.5° |
C14 | C15 | H4 | 108.1° | 109.5° |
C20 | C21 | N13 | 109.7° | 108.8° |
C20 | C21 | H7 | 109.4° | 109.6° |
C20 | C21 | H8 | 109.4° | 109.7° |
C21 | C20 | H20 | 108.3° | 109.5° |
C21 | C20 | H21 | 108.2° | 109.6° |
C14 | N13 | C21 | 109.2° | 119.0° |
C14 | N13 | C11 | 125.4° | 120.5° |
N13 | C14 | H1 | 109.3° | 109.6° |
N13 | C14 | H2 | 109.3° | 109.6° |
C21 | N13 | C11 | 125.4° | 120.5° |
N13 | C21 | H7 | 109.4° | 109.6° |
N13 | C21 | H8 | 109.4° | 109.6° |
N13 | C11 | O12 | 117.7° | 120.0° |
N13 | C11 | N10 | 126.6° | 120.0° |
O12 | C11 | N10 | 115.7° | 120.0° |
C11 | N10 | C09 | 131.9° | 120.0° |
C11 | N10 | H24 | 114.0° | 120.0° |
N10 | C09 | C22 | 121.5° | 120.0° |
N10 | C09 | C08 | 123.3° | 120.0° |
C09 | N10 | H24 | 114.1° | 120.0° |
C09 | C22 | C23 | 122.9° | 120.1° |
C22 | C09 | C08 | 115.2° | 120.1° |
C09 | C22 | H22 | 118.5° | 120.0° |
C22 | C23 | C06 | 121.1° | 120.0° |
C23 | C22 | H22 | 118.6° | 120.0° |
C22 | C23 | H23 | 119.4° | 120.0° |
C09 | C08 | C07 | 122.1° | 120.1° |
C09 | C08 | H17 | 118.9° | 119.9° |
C23 | C06 | C07 | 117.0° | 119.9° |
C23 | C06 | C05 | 119.7° | 120.1° |
C06 | C23 | H23 | 119.4° | 120.0° |
C08 | C07 | C06 | 121.6° | 120.0° |
C08 | C07 | H16 | 119.2° | 120.1° |
C07 | C08 | H17 | 119.0° | 120.0° |
C07 | C06 | C05 | 123.4° | 120.1° |
C06 | C07 | H16 | 119.2° | 120.0° |
C06 | C05 | C24 | 120.6° | 120.1° |
C06 | C05 | C04 | 122.0° | 120.1° |
C05 | C24 | C25 | 121.6° | 119.9° |
C24 | C05 | C04 | 117.4° | 119.8° |
C05 | C24 | H9 | 119.2° | 120.0° |
C24 | C25 | C02 | 122.0° | 120.1° |
C25 | C24 | H9 | 119.2° | 120.1° |
C24 | C25 | H10 | 119.0° | 119.9° |
C05 | C04 | C03 | 120.2° | 119.8° |
C05 | C04 | H15 | 119.9° | 120.1° |
C25 | C02 | C03 | 116.6° | 120.3° |
C25 | C02 | C01 | 120.3° | 119.9° |
C02 | C25 | H10 | 119.0° | 120.0° |
C04 | C03 | C02 | 122.1° | 120.1° |
C04 | C03 | H14 | 119.0° | 120.0° |
C03 | C04 | H15 | 119.9° | 120.1° |
C03 | C02 | C01 | 123.1° | 119.9° |
C02 | C03 | H14 | 119.0° | 119.9° |
C02 | C01 | H11 | 109.5° | 109.5° |
C02 | C01 | H12 | 109.5° | 109.5° |
C02 | C01 | H13 | 109.4° | 109.5° |
H1 | C14 | H2 | 109.5° | 109.6° |
H3 | C15 | H4 | 109.5° | 109.6° |
H5 | C17 | H6 | 109.5° | 113.0° |
H7 | C21 | H8 | 109.5° | 109.6° |
H11 | C01 | H12 | 109.5° | 109.4° |
H11 | C01 | H13 | 109.5° | 109.5° |
H12 | C01 | H13 | 109.5° | 109.5° |
H18 | C18 | H19 | 109.5° | 113.1° |
H20 | C20 | H21 | 109.4° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O19 | C18 | C17 | H18 | 116.6° | 114.2° |
O19 | C18 | C17 | H19 | 116.6° | 114.2° |
O19 | C18 | C17 | C16 | 4.4° | 22.2° |
C18 | O19 | C16 | C15 | 109.9° | 90.3° |
C18 | O19 | C16 | C20 | 124.4° | 138.1° |
O19 | C18 | C17 | H5 | 111.0° | 136.4° |
O19 | C18 | C17 | H6 | 119.9° | 91.9° |
O19 | C18 | H18 | H19 | 129.3° | 131.9° |
C18 | C17 | C16 | H5 | 115.5° | 114.2° |
C18 | C17 | C16 | H6 | 115.4° | 114.3° |
C18 | C17 | C16 | C15 | 118.7° | 91.8° |
C18 | C17 | C16 | C20 | 108.4° | 136.5° |
C18 | C17 | H5 | H6 | 131.9° | 132.1° |
C17 | C18 | H18 | H19 | 129.2° | 132.0° |
O19 | C16 | C17 | C15 | 123.1° | 114.2° |
O19 | C16 | C17 | C20 | 104.1° | 114.1° |
O19 | C16 | C15 | C20 | 122.3° | 131.8° |
O19 | C16 | C15 | C14 | 163.6° | 74.4° |
O19 | C16 | C20 | C21 | 174.7° | 74.4° |
O19 | C16 | C15 | H3 | 75.7° | 45.4° |
O19 | C16 | C15 | H4 | 42.8° | 165.6° |
O19 | C16 | C17 | H5 | 111.1° | 136.6° |
O19 | C16 | C17 | H6 | 119.8° | 92.0° |
C16 | O19 | C18 | H18 | 121.6° | 90.4° |
C16 | O19 | C18 | H19 | 111.5° | 138.0° |
O19 | C16 | C20 | H20 | 53.9° | 45.5° |
O19 | C16 | C20 | H21 | 64.6° | 165.6° |
C17 | C16 | C15 | C20 | 136.8° | 131.9° |
C17 | C16 | C15 | C14 | 95.5° | 170.7° |
C17 | C16 | C20 | C21 | 90.9° | 170.7° |
C17 | C16 | C15 | H3 | 25.2° | 50.9° |
C17 | C16 | C15 | H4 | 143.8° | 69.3° |
C16 | C17 | H5 | H6 | 131.8° | 131.8° |
C16 | C17 | C18 | H18 | 121.0° | 91.9° |
C16 | C17 | C18 | H19 | 112.1° | 136.4° |
C17 | C16 | C20 | H20 | 148.3° | 50.8° |
C17 | C16 | C20 | H21 | 29.8° | 69.3° |
C16 | C15 | C14 | H3 | 120.7° | 119.9° |
C16 | C15 | C14 | H4 | 120.8° | 120.0° |
C15 | C16 | C20 | C21 | 42.5° | 57.4° |
C16 | C15 | C14 | N13 | 51.9° | 52.3° |
C16 | C15 | C14 | H1 | 68.2° | 172.1° |
C16 | C15 | C14 | H2 | 172.0° | 67.6° |
C16 | C15 | H3 | H4 | 117.7° | 120.2° |
C15 | C16 | C17 | H5 | 125.8° | 22.4° |
C15 | C16 | C17 | H6 | 3.3° | 153.8° |
C15 | C16 | C20 | H20 | 78.2° | 177.3° |
C15 | C16 | C20 | H21 | 163.3° | 62.5° |
C20 | C16 | C15 | C14 | 41.3° | 57.4° |
C16 | C20 | C21 | H20 | 120.7° | 119.9° |
C16 | C20 | C21 | H21 | 120.7° | 119.9° |
C16 | C20 | C21 | N13 | 55.6° | 52.3° |
C20 | C16 | C15 | H3 | 162.0° | 177.2° |
C20 | C16 | C15 | H4 | 79.4° | 62.6° |
C20 | C16 | C17 | H5 | 7.0° | 109.3° |
C20 | C16 | C17 | H6 | 136.1° | 22.1° |
C16 | C20 | C21 | H7 | 175.7° | 67.5° |
C16 | C20 | C21 | H8 | 64.4° | 172.1° |
C16 | C20 | H20 | H21 | 117.8° | 120.1° |
C15 | C14 | N13 | H1 | 120.1° | 119.7° |
C15 | C14 | N13 | H2 | 120.1° | 119.9° |
C15 | C14 | N13 | C21 | 63.7° | 55.6° |
C15 | C14 | N13 | C11 | 114.1° | 124.3° |
C15 | C14 | H1 | H2 | 119.7° | 120.4° |
C14 | C15 | H3 | H4 | 117.6° | 120.2° |
C20 | C21 | N13 | C14 | 65.0° | 55.7° |
C20 | C21 | N13 | H7 | 120.0° | 119.8° |
C20 | C21 | N13 | H8 | 120.0° | 119.9° |
C20 | C21 | N13 | C11 | 112.8° | 124.3° |
C20 | C21 | H7 | H8 | 119.9° | 120.4° |
C21 | C20 | H20 | H21 | 117.8° | 120.2° |
C14 | N13 | C21 | C11 | 177.8° | 180.0° |
C14 | N13 | C11 | O12 | 0.4° | 7.7° |
C14 | N13 | C11 | N10 | 178.8° | 172.4° |
N13 | C14 | H1 | H2 | 119.7° | 120.4° |
N13 | C14 | C15 | H3 | 172.6° | 172.2° |
N13 | C14 | C15 | H4 | 68.9° | 67.6° |
C14 | N13 | C21 | H7 | 175.0° | 64.2° |
C14 | N13 | C21 | H8 | 55.0° | 175.5° |
C21 | N13 | C11 | O12 | 177.9° | 172.4° |
C21 | N13 | C11 | N10 | 1.4° | 7.6° |
C21 | N13 | C14 | H1 | 56.4° | 175.4° |
C21 | N13 | C14 | H2 | 176.2° | 64.3° |
N13 | C21 | H7 | H8 | 119.9° | 120.3° |
N13 | C21 | C20 | H20 | 65.1° | 172.2° |
N13 | C21 | C20 | H21 | 176.4° | 67.6° |
N13 | C11 | O12 | N10 | 179.3° | 180.0° |
N13 | C11 | N10 | C09 | 177.4° | 170.7° |
C11 | N13 | C14 | H1 | 125.8° | 4.6° |
C11 | N13 | C14 | H2 | 6.0° | 115.7° |
C11 | N13 | C21 | H7 | 7.3° | 115.8° |
C11 | N13 | C21 | H8 | 127.2° | 4.5° |
N13 | C11 | N10 | H24 | 2.6° | 9.3° |
O12 | C11 | N10 | C09 | 1.8° | 9.3° |
O12 | C11 | N10 | H24 | 178.2° | 170.7° |
C11 | N10 | C09 | H24 | 180.0° | 180.0° |
C11 | N10 | C09 | C22 | 41.3° | 23.8° |
C11 | N10 | C09 | C08 | 139.3° | 156.2° |
N10 | C09 | C22 | C08 | 179.5° | 180.0° |
N10 | C09 | C22 | C23 | 178.8° | 179.7° |
N10 | C09 | C08 | C07 | 178.9° | 180.0° |
N10 | C09 | C08 | H17 | 1.1° | 0.1° |
N10 | C09 | C22 | H22 | 1.1° | 0.0° |
C09 | C22 | C23 | H22 | 180.0° | 179.7° |
C09 | C22 | C23 | C06 | 0.1° | 0.6° |
C22 | C09 | C08 | C07 | 0.5° | 0.0° |
C22 | C09 | C08 | H17 | 179.5° | 179.9° |
C09 | C22 | C23 | H23 | 179.9° | 180.0° |
C22 | C09 | N10 | H24 | 138.7° | 156.2° |
C23 | C22 | C09 | C08 | 0.6° | 0.3° |
C22 | C23 | C06 | H23 | 180.0° | 179.4° |
C22 | C23 | C06 | C07 | 0.5° | 0.6° |
C22 | C23 | C06 | C05 | 179.5° | 179.7° |
C09 | C08 | C07 | H17 | 180.0° | 179.9° |
C09 | C08 | C07 | C06 | 0.1° | 0.0° |
C09 | C08 | C07 | H16 | 179.9° | 180.0° |
C08 | C09 | C22 | H22 | 179.4° | 180.0° |
C08 | C09 | N10 | H24 | 40.7° | 23.8° |
C23 | C06 | C07 | C08 | 0.6° | 0.3° |
C23 | C06 | C07 | C05 | 180.0° | 179.7° |
C23 | C06 | C05 | C24 | 26.5° | 0.3° |
C23 | C06 | C05 | C04 | 153.4° | 179.7° |
C23 | C06 | C07 | H16 | 179.4° | 179.7° |
C06 | C23 | C22 | H22 | 179.9° | 179.7° |
C08 | C07 | C06 | H16 | 180.0° | 180.0° |
C08 | C07 | C06 | C05 | 179.4° | 180.0° |
C07 | C06 | C05 | C24 | 153.5° | 180.0° |
C07 | C06 | C05 | C04 | 26.6° | 0.1° |
C06 | C07 | C08 | H17 | 179.9° | 180.0° |
C07 | C06 | C23 | H23 | 179.5° | 180.0° |
C06 | C05 | C24 | C04 | 179.9° | 180.0° |
C06 | C05 | C24 | C25 | 179.0° | 180.0° |
C06 | C05 | C04 | C03 | 179.4° | 180.0° |
C06 | C05 | C24 | H9 | 1.0° | 0.3° |
C06 | C05 | C04 | H15 | 0.6° | 0.0° |
C05 | C06 | C07 | H16 | 0.6° | 0.0° |
C05 | C06 | C23 | H23 | 0.5° | 0.3° |
C05 | C24 | C25 | H9 | 180.0° | 179.7° |
C05 | C24 | C25 | C02 | 0.6° | 0.0° |
C24 | C05 | C04 | C03 | 0.4° | 0.1° |
C05 | C24 | C25 | H10 | 179.4° | 180.0° |
C24 | C05 | C04 | H15 | 179.6° | 180.0° |
C25 | C24 | C05 | C04 | 0.9° | 0.0° |
C24 | C25 | C02 | H10 | 180.0° | 180.0° |
C24 | C25 | C02 | C03 | 0.2° | 0.1° |
C24 | C25 | C02 | C01 | 179.8° | 179.9° |
C05 | C04 | C03 | H15 | 180.0° | 179.9° |
C05 | C04 | C03 | C02 | 0.3° | 0.0° |
C04 | C05 | C24 | H9 | 179.1° | 179.6° |
C05 | C04 | C03 | H14 | 179.7° | 179.9° |
C25 | C02 | C03 | C04 | 0.6° | 0.0° |
C25 | C02 | C03 | C01 | 180.0° | 180.0° |
C02 | C25 | C24 | H9 | 179.4° | 179.7° |
C25 | C02 | C01 | H11 | 90.0° | 90.0° |
C25 | C02 | C01 | H12 | 150.0° | 150.0° |
C25 | C02 | C01 | H13 | 30.0° | 30.0° |
C25 | C02 | C03 | H14 | 179.4° | 180.0° |
C04 | C03 | C02 | H14 | 180.0° | 179.9° |
C04 | C03 | C02 | C01 | 179.4° | 180.0° |
C03 | C02 | C25 | H10 | 179.8° | 180.0° |
C03 | C02 | C01 | H11 | 90.0° | 90.0° |
C03 | C02 | C01 | H12 | 30.0° | 30.0° |
C03 | C02 | C01 | H13 | 150.0° | 150.0° |
C02 | C03 | C04 | H15 | 179.7° | 180.0° |
C01 | C02 | C25 | H10 | 0.2° | 0.0° |
C02 | C01 | H11 | H12 | 120.0° | 120.0° |
C02 | C01 | H11 | H13 | 120.0° | 120.0° |
C02 | C01 | H12 | H13 | 120.0° | 120.0° |
C01 | C02 | C03 | H14 | 0.6° | 0.0° |
H1 | C14 | C15 | H3 | 52.5° | 68.0° |
H1 | C14 | C15 | H4 | 171.0° | 52.2° |
H2 | C14 | C15 | H3 | 67.3° | 52.3° |
H2 | C14 | C15 | H4 | 51.2° | 172.5° |
H5 | C17 | C18 | H18 | 5.6° | 22.3° |
H5 | C17 | C18 | H19 | 132.4° | 109.4° |
H6 | C17 | C18 | H18 | 123.6° | 153.9° |
H6 | C17 | C18 | H19 | 3.3° | 22.3° |
H7 | C21 | C20 | H20 | 54.9° | 52.4° |
H7 | C21 | C20 | H21 | 63.6° | 172.6° |
H8 | C21 | C20 | H20 | 174.9° | 68.0° |
H8 | C21 | C20 | H21 | 56.3° | 52.2° |
H9 | C24 | C25 | H10 | 0.6° | 0.3° |
H11 | C01 | H12 | H13 | 120.0° | 120.0° |
H14 | C03 | C04 | H15 | 0.3° | 0.0° |
H16 | C07 | C08 | H17 | 0.1° | 0.1° |
H22 | C22 | C23 | H23 | 0.1° | 0.3° |