OVA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C5 | C4 | sing | 1.51Å | 1.52Å | |
C5 | C6 | sing | 1.53Å | 1.55Å | |
C5 | H51 | sing | 1.09Å | 1.11Å | |
C5 | H52 | sing | 1.09Å | 1.12Å | |
C4 | C3 | sing | 1.51Å | 1.54Å | |
C4 | O41 | doub | 1.21Å | 1.20Å | |
C3 | C2 | sing | 1.53Å | 1.55Å | |
C3 | O31 | sing | 1.43Å | 1.43Å | |
C3 | H3 | sing | 1.09Å | 1.12Å | |
C2 | C1 | sing | 1.53Å | 1.53Å | |
C2 | C21 | sing | 1.53Å | 1.54Å | |
C2 | O1 | sing | 1.43Å | 1.34Å | |
C1 | C6 | sing | 1.53Å | 1.52Å | |
C1 | O11 | sing | 1.43Å | 1.37Å | |
C1 | C11 | sing | 1.53Å | 1.55Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
O11 | H12 | sing | 0.97Å | 0.95Å | |
C11 | H111 | sing | 1.09Å | 1.12Å | |
C11 | H112 | sing | 1.09Å | 1.12Å | |
C11 | H113 | sing | 1.09Å | 1.11Å | |
C21 | C22 | sing | 1.53Å | 1.54Å | |
C21 | C2A | sing | 1.53Å | 1.52Å | |
C21 | O2A | sing | 1.43Å | 1.45Å | |
C22 | C23 | sing | 1.53Å | 1.53Å | |
C22 | O2A | sing | 1.43Å | 1.38Å | |
C22 | H22 | sing | 1.09Å | 1.11Å | |
C23 | C24 | sing | 1.51Å | 1.53Å | |
C23 | H231 | sing | 1.09Å | 1.12Å | |
C23 | H232 | sing | 1.09Å | 1.11Å | |
C24 | C25 | doub | 1.31Å | 1.33Å | |
C24 | H24 | sing | 1.08Å | 1.10Å | |
C25 | C2B | sing | 1.51Å | 1.51Å | |
C25 | C2C | sing | 1.51Å | 1.52Å | |
C2A | HA1 | sing | 1.09Å | 1.11Å | |
C2A | HA2 | sing | 1.09Å | 1.11Å | |
C2A | HA3 | sing | 1.09Å | 1.11Å | |
C2B | HB1 | sing | 1.09Å | 1.11Å | |
C2B | HB2 | sing | 1.09Å | 1.12Å | |
C2B | HB3 | sing | 1.09Å | 1.12Å | |
C2C | HC1 | sing | 1.09Å | 1.11Å | |
C2C | HC2 | sing | 1.09Å | 1.12Å | |
C2C | HC3 | sing | 1.09Å | 1.11Å | |
O31 | C31 | sing | 1.43Å | 1.42Å | |
C31 | H11 | sing | 1.09Å | 1.12Å | |
C31 | H12A | sing | 1.09Å | 1.12Å | |
C31 | H13 | sing | 1.09Å | 1.11Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C4 | C5 | C6 | 110.2° | 108.6° |
C4 | C5 | H51 | 112.0° | 109.6° |
C4 | C5 | H52 | 111.9° | 109.7° |
C5 | C4 | C3 | 113.2° | 118.3° |
C5 | C4 | O41 | 123.9° | 120.8° |
C6 | C5 | H51 | 112.0° | 109.6° |
C6 | C5 | H52 | 112.0° | 109.6° |
C5 | C6 | C1 | 113.6° | 109.4° |
C5 | C6 | H61 | 110.7° | 109.5° |
C5 | C6 | H62 | 110.7° | 109.5° |
H51 | C5 | H52 | 98.4° | 109.7° |
C3 | C4 | O41 | 122.8° | 120.8° |
C4 | C3 | C2 | 108.2° | 108.7° |
C4 | C3 | O31 | 111.7° | 109.7° |
C4 | C3 | H3 | 108.5° | 109.6° |
C2 | C3 | O31 | 108.4° | 109.7° |
C2 | C3 | H3 | 111.8° | 109.6° |
C3 | C2 | C1 | 110.6° | 109.4° |
C3 | C2 | C21 | 107.6° | 109.8° |
C3 | C2 | O1 | 105.2° | 109.2° |
O31 | C3 | H3 | 108.2° | 109.6° |
C3 | O31 | C31 | 111.6° | 106.8° |
C1 | C2 | C21 | 111.8° | 109.5° |
C1 | C2 | O1 | 112.5° | 109.4° |
C2 | C1 | C6 | 109.5° | 110.0° |
C2 | C1 | O11 | 108.2° | 109.2° |
C2 | C1 | C11 | 116.8° | 109.4° |
C21 | C2 | O1 | 108.8° | 109.5° |
C2 | C21 | C22 | 116.2° | 117.8° |
C2 | C21 | C2A | 123.9° | 115.7° |
C2 | C21 | O2A | 114.7° | 117.8° |
C2 | O1 | HO1 | 105.1° | 106.8° |
C6 | C1 | O11 | 106.5° | 109.4° |
C6 | C1 | C11 | 109.3° | 109.5° |
C1 | C6 | H61 | 110.7° | 109.5° |
C1 | C6 | H62 | 110.7° | 109.5° |
O11 | C1 | C11 | 106.0° | 109.3° |
C1 | O11 | H12 | 108.3° | 106.8° |
C1 | C11 | H111 | 116.8° | 109.5° |
C1 | C11 | H112 | 109.5° | 109.5° |
C1 | C11 | H113 | 109.5° | 109.4° |
H61 | C6 | H62 | 99.6° | 109.5° |
H111 | C11 | H112 | 109.6° | 109.5° |
H111 | C11 | H113 | 109.6° | 109.4° |
H112 | C11 | H113 | 100.6° | 109.5° |
C22 | C21 | C2A | 117.8° | 117.8° |
C22 | C21 | O2A | 54.8° | 57.7° |
C21 | C22 | C23 | 118.9° | 117.9° |
C21 | C22 | O2A | 59.0° | 57.6° |
C21 | C22 | H22 | 133.9° | 117.7° |
C2A | C21 | O2A | 107.7° | 117.8° |
C21 | C2A | HA1 | 124.0° | 109.4° |
C21 | C2A | HA2 | 107.1° | 109.5° |
C21 | C2A | HA3 | 107.1° | 109.5° |
C21 | O2A | C22 | 66.1° | 64.7° |
C23 | C22 | O2A | 115.0° | 117.8° |
C23 | C22 | H22 | 93.7° | 115.7° |
C22 | C23 | C24 | 110.3° | 109.5° |
C22 | C23 | H231 | 111.9° | 109.5° |
C22 | C23 | H232 | 111.9° | 109.5° |
O2A | C22 | H22 | 137.1° | 117.7° |
C24 | C23 | H231 | 111.9° | 109.4° |
C24 | C23 | H232 | 111.9° | 109.4° |
C23 | C24 | C25 | 130.2° | 120.0° |
C23 | C24 | H24 | 123.6° | 120.0° |
H231 | C23 | H232 | 98.5° | 109.5° |
C25 | C24 | H24 | 106.2° | 120.1° |
C24 | C25 | C2B | 119.2° | 120.0° |
C24 | C25 | C2C | 124.2° | 120.0° |
C2B | C25 | C2C | 115.5° | 120.0° |
C25 | C2B | HB1 | 119.3° | 109.5° |
C25 | C2B | HB2 | 108.7° | 109.5° |
C25 | C2B | HB3 | 108.7° | 109.4° |
C25 | C2C | HC1 | 124.1° | 109.5° |
C25 | C2C | HC2 | 107.0° | 109.5° |
C25 | C2C | HC3 | 107.0° | 109.4° |
HA1 | C2A | HA2 | 107.1° | 109.4° |
HA1 | C2A | HA3 | 107.1° | 109.5° |
HA2 | C2A | HA3 | 102.6° | 109.5° |
HB1 | C2B | HB2 | 108.7° | 109.5° |
HB1 | C2B | HB3 | 108.7° | 109.5° |
HB2 | C2B | HB3 | 101.3° | 109.4° |
HC1 | C2C | HC2 | 107.1° | 109.5° |
HC1 | C2C | HC3 | 107.0° | 109.5° |
HC2 | C2C | HC3 | 102.7° | 109.4° |
O31 | C31 | H11 | 111.7° | 109.5° |
O31 | C31 | H12A | 111.4° | 109.5° |
O31 | C31 | H13 | 111.5° | 109.5° |
H11 | C31 | H12A | 111.3° | 109.4° |
H11 | C31 | H13 | 111.4° | 109.5° |
H12A | C31 | H13 | 98.9° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C4 | C5 | C6 | H51 | 125.3° | 119.7° |
C4 | C5 | C6 | H52 | 125.3° | 119.8° |
C4 | C5 | H51 | H52 | 117.8° | 120.5° |
C5 | C4 | C3 | O41 | 178.4° | 180.0° |
C5 | C4 | C3 | C2 | 57.3° | 51.2° |
C5 | C4 | C3 | O31 | 176.6° | 171.1° |
C5 | C4 | C3 | H3 | 64.2° | 68.5° |
C4 | C5 | C6 | C1 | 52.0° | 54.6° |
C4 | C5 | C6 | H61 | 73.3° | 65.4° |
C4 | C5 | C6 | H62 | 177.2° | 174.6° |
C6 | C5 | H51 | H52 | 117.9° | 120.4° |
C6 | C5 | C4 | C3 | 53.1° | 51.3° |
C6 | C5 | C4 | O41 | 125.3° | 128.7° |
C5 | C6 | C1 | C2 | 55.5° | 63.5° |
C5 | C6 | C1 | H61 | 125.3° | 120.0° |
C5 | C6 | C1 | H62 | 125.2° | 120.0° |
C5 | C6 | C1 | O11 | 61.3° | 56.5° |
C5 | C6 | C1 | C11 | 175.4° | 176.3° |
C5 | C6 | H61 | H62 | 116.6° | 120.1° |
H51 | C5 | C4 | C3 | 178.4° | 171.0° |
H51 | C5 | C4 | O41 | 0.1° | 8.9° |
H51 | C5 | C6 | C1 | 177.3° | 174.3° |
H51 | C5 | C6 | H61 | 52.0° | 54.4° |
H51 | C5 | C6 | H62 | 57.5° | 65.7° |
H52 | C5 | C4 | C3 | 72.2° | 68.4° |
H52 | C5 | C4 | O41 | 109.4° | 111.6° |
H52 | C5 | C6 | C1 | 73.3° | 65.2° |
H52 | C5 | C6 | H61 | 161.5° | 174.9° |
H52 | C5 | C6 | H62 | 52.0° | 54.8° |
C4 | C3 | C2 | O31 | 121.4° | 119.9° |
C4 | C3 | C2 | H3 | 119.4° | 119.8° |
C4 | C3 | O31 | H3 | 119.4° | 120.4° |
C4 | C3 | C2 | C1 | 59.9° | 54.2° |
C4 | C3 | C2 | C21 | 177.7° | 174.4° |
C4 | C3 | C2 | O1 | 61.8° | 65.5° |
C4 | C3 | O31 | C31 | 79.2° | 90.3° |
O41 | C4 | C3 | C2 | 121.1° | 128.8° |
O41 | C4 | C3 | O31 | 1.8° | 8.9° |
O41 | C4 | C3 | H3 | 117.4° | 111.5° |
C2 | C3 | O31 | H3 | 121.4° | 120.3° |
C3 | C2 | C1 | C21 | 119.9° | 120.3° |
C3 | C2 | C1 | O1 | 117.3° | 119.6° |
C3 | C2 | C21 | O1 | 113.5° | 119.9° |
C3 | C2 | C1 | C6 | 59.4° | 63.2° |
C3 | C2 | C1 | O11 | 56.4° | 56.9° |
C3 | C2 | C1 | C11 | 175.8° | 176.5° |
C3 | C2 | C21 | C22 | 146.1° | 155.3° |
C3 | C2 | C21 | C2A | 50.6° | 57.7° |
C3 | C2 | C21 | O2A | 84.8° | 89.1° |
C2 | C3 | O31 | C31 | 161.6° | 150.3° |
C3 | C2 | O1 | HO1 | 180.0° | 59.8° |
O31 | C3 | C2 | C1 | 178.8° | 174.1° |
O31 | C3 | C2 | C21 | 56.4° | 65.7° |
O31 | C3 | C2 | O1 | 59.5° | 54.3° |
C3 | O31 | C31 | H11 | 180.0° | 180.0° |
C3 | O31 | C31 | H12A | 54.8° | 60.0° |
C3 | O31 | C31 | H13 | 54.7° | 60.0° |
H3 | C3 | C2 | C1 | 59.5° | 65.5° |
H3 | C3 | C2 | C21 | 62.9° | 54.6° |
H3 | C3 | C2 | O1 | 178.8° | 174.7° |
H3 | C3 | O31 | C31 | 40.2° | 30.0° |
C1 | C2 | C21 | O1 | 124.8° | 120.0° |
C2 | C1 | C6 | O11 | 116.9° | 119.9° |
C2 | C1 | C6 | C11 | 129.1° | 120.3° |
C2 | C1 | O11 | C11 | 126.0° | 119.7° |
C2 | C1 | C6 | H61 | 69.7° | 56.5° |
C2 | C1 | C6 | H62 | 179.2° | 176.5° |
C2 | C1 | O11 | H12 | 180.0° | 179.6° |
C2 | C1 | C11 | H111 | 180.0° | 173.5° |
C2 | C1 | C11 | H112 | 54.7° | 66.4° |
C2 | C1 | C11 | H113 | 54.7° | 53.6° |
C1 | C2 | C21 | C22 | 92.2° | 84.6° |
C1 | C2 | C21 | C2A | 71.0° | 62.4° |
C1 | C2 | C21 | O2A | 153.5° | 150.8° |
C1 | C2 | O1 | HO1 | 59.5° | 60.0° |
C21 | C2 | C1 | C6 | 179.3° | 176.4° |
C21 | C2 | C1 | O11 | 63.5° | 63.5° |
C21 | C2 | C1 | C11 | 55.9° | 56.1° |
C2 | C21 | C22 | C2A | 164.3° | 146.3° |
C2 | C21 | C22 | O2A | 102.9° | 106.8° |
C2 | C21 | C2A | O2A | 138.1° | 146.9° |
C2 | C21 | C22 | C23 | 153.6° | 146.3° |
C2 | C21 | C22 | H22 | 24.5° | 0.0° |
C2 | C21 | C2A | HA1 | 180.0° | 172.1° |
C2 | C21 | C2A | HA2 | 54.7° | 67.9° |
C2 | C21 | C2A | HA3 | 54.7° | 52.1° |
C21 | C2 | O1 | HO1 | 64.9° | 180.0° |
O1 | C2 | C1 | C6 | 57.9° | 56.4° |
O1 | C2 | C1 | O11 | 173.7° | 176.5° |
O1 | C2 | C1 | C11 | 66.9° | 63.9° |
O1 | C2 | C21 | C22 | 32.6° | 35.3° |
O1 | C2 | C21 | C2A | 164.1° | 177.6° |
O1 | C2 | C21 | O2A | 28.7° | 30.8° |
C6 | C1 | O11 | C11 | 116.3° | 119.9° |
C1 | C6 | H61 | H62 | 116.6° | 120.0° |
C6 | C1 | O11 | H12 | 62.3° | 59.9° |
C6 | C1 | C11 | H111 | 55.1° | 52.8° |
C6 | C1 | C11 | H112 | 179.7° | 172.9° |
C6 | C1 | C11 | H113 | 70.2° | 67.1° |
O11 | C1 | C6 | H61 | 173.4° | 176.5° |
O11 | C1 | C6 | H62 | 63.9° | 63.5° |
O11 | C1 | C11 | H111 | 59.4° | 67.0° |
O11 | C1 | C11 | H112 | 65.9° | 53.1° |
O11 | C1 | C11 | H113 | 175.3° | 173.1° |
C11 | C1 | C6 | H61 | 59.3° | 63.8° |
C11 | C1 | C6 | H62 | 50.2° | 56.3° |
C11 | C1 | O11 | H12 | 54.0° | 59.9° |
C1 | C11 | H111 | H112 | 125.2° | 120.1° |
C1 | C11 | H111 | H113 | 125.3° | 119.9° |
C1 | C11 | H112 | H113 | 115.3° | 119.9° |
H111 | C11 | H112 | H113 | 115.4° | 120.0° |
C22 | C21 | C2A | O2A | 59.0° | 66.1° |
C21 | C22 | C23 | O2A | 67.0° | 66.0° |
C21 | C22 | C23 | H22 | 145.9° | 147.0° |
C21 | C22 | O2A | H22 | 122.8° | 106.8° |
C21 | C22 | C23 | C24 | 73.7° | 177.4° |
C21 | C22 | C23 | H231 | 51.6° | 62.6° |
C21 | C22 | C23 | H232 | 161.0° | 57.4° |
C22 | C21 | C2A | HA1 | 17.0° | 40.9° |
C22 | C21 | C2A | HA2 | 108.3° | 79.1° |
C22 | C21 | C2A | HA3 | 142.3° | 160.9° |
C2A | C21 | C22 | C23 | 10.7° | 0.0° |
C2A | C21 | C22 | H22 | 139.8° | 146.3° |
C21 | C2A | HA1 | HA2 | 125.3° | 120.0° |
C21 | C2A | HA1 | HA3 | 125.3° | 120.0° |
C21 | C2A | HA2 | HA3 | 112.6° | 120.0° |
O2A | C21 | C2A | HA1 | 41.9° | 25.2° |
O2A | C21 | C2A | HA2 | 167.2° | 145.2° |
O2A | C21 | C2A | HA3 | 83.3° | 94.8° |
C23 | C22 | O2A | H22 | 127.3° | 146.3° |
C22 | C23 | C24 | H231 | 125.3° | 120.0° |
C22 | C23 | C24 | H232 | 125.3° | 120.0° |
C22 | C23 | H231 | H232 | 117.8° | 120.0° |
C22 | C23 | C24 | C25 | 95.6° | 117.2° |
C22 | C23 | C24 | H24 | 84.4° | 62.8° |
O2A | C22 | C23 | C24 | 140.7° | 111.4° |
O2A | C22 | C23 | H231 | 15.4° | 128.6° |
O2A | C22 | C23 | H232 | 94.0° | 8.6° |
H22 | C22 | C23 | C24 | 72.2° | 35.6° |
H22 | C22 | C23 | H231 | 162.6° | 84.4° |
H22 | C22 | C23 | H232 | 53.1° | 155.6° |
C24 | C23 | H231 | H232 | 117.8° | 119.9° |
C23 | C24 | C25 | H24 | 180.0° | 180.0° |
C23 | C24 | C25 | C2B | 171.1° | 171.0° |
C23 | C24 | C25 | C2C | 3.9° | 9.1° |
H231 | C23 | C24 | C25 | 139.1° | 122.8° |
H231 | C23 | C24 | H24 | 40.9° | 57.2° |
H232 | C23 | C24 | C25 | 29.7° | 2.8° |
H232 | C23 | C24 | H24 | 150.3° | 177.2° |
C24 | C25 | C2B | C2C | 168.3° | 179.9° |
C24 | C25 | C2B | HB1 | 180.0° | 180.0° |
C24 | C25 | C2B | HB2 | 54.7° | 59.9° |
C24 | C25 | C2B | HB3 | 54.7° | 60.0° |
C24 | C25 | C2C | HC1 | 180.0° | 6.2° |
C24 | C25 | C2C | HC2 | 54.7° | 126.3° |
C24 | C25 | C2C | HC3 | 54.7° | 113.7° |
H24 | C24 | C25 | C2B | 8.9° | 9.0° |
H24 | C24 | C25 | C2C | 176.1° | 170.9° |
C25 | C2B | HB1 | HB2 | 125.3° | 120.0° |
C25 | C2B | HB1 | HB3 | 125.3° | 120.0° |
C25 | C2B | HB2 | HB3 | 114.4° | 119.9° |
C2B | C25 | C2C | HC1 | 12.3° | 173.6° |
C2B | C25 | C2C | HC2 | 137.6° | 53.6° |
C2B | C25 | C2C | HC3 | 112.9° | 66.4° |
C2C | C25 | C2B | HB1 | 11.7° | 0.1° |
C2C | C25 | C2B | HB2 | 113.6° | 120.0° |
C2C | C25 | C2B | HB3 | 137.0° | 120.1° |
C25 | C2C | HC1 | HC2 | 125.2° | 120.1° |
C25 | C2C | HC1 | HC3 | 125.2° | 119.9° |
C25 | C2C | HC2 | HC3 | 112.4° | 120.0° |
HA1 | C2A | HA2 | HA3 | 112.5° | 120.0° |
HB1 | C2B | HB2 | HB3 | 114.4° | 120.0° |
HC1 | C2C | HC2 | HC3 | 112.5° | 120.0° |
O31 | C31 | H11 | H12A | 125.2° | 120.0° |
O31 | C31 | H11 | H13 | 125.4° | 120.0° |
O31 | C31 | H12A | H13 | 117.4° | 120.0° |
H11 | C31 | H12A | H13 | 117.3° | 120.0° |