OCW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O01 | C13 | sing | 1.43Å | 1.41Å | |
O01 | C27 | sing | 1.43Å | 1.40Å | |
O02 | C12 | sing | 1.43Å | 1.40Å | |
O03 | C14 | sing | 1.43Å | 1.48Å | |
O04 | C20 | sing | 1.35Å | 1.40Å | |
O04 | C32 | sing | 1.45Å | 1.26Å | |
O05 | C15 | doub | 1.21Å | 1.14Å | |
O06 | C16 | doub | 1.21Å | 1.19Å | |
O07 | C19 | doub | 1.21Å | 1.16Å | |
O08 | C22 | sing | 1.35Å | 1.35Å | |
O09 | C30 | sing | 1.36Å | 1.40Å | |
O09 | C34 | sing | 1.43Å | 1.30Å | |
O10 | C33 | sing | 1.35Å | 1.40Å | |
O10 | C35 | sing | 1.45Å | 1.40Å | |
O11 | C33 | doub | 1.22Å | 1.19Å | |
C12 | C13 | sing | 1.54Å | 1.53Å | |
C12 | C14 | sing | 1.53Å | 1.62Å | |
C12 | C15 | sing | 1.51Å | 1.53Å | |
C13 | C16 | sing | 1.51Å | 1.55Å | |
C13 | C19 | sing | 1.51Å | 1.49Å | |
C14 | C20 | sing | 1.51Å | 1.50Å | |
C15 | C17 | sing | 1.47Å | 1.48Å | |
C16 | C18 | sing | 1.47Å | 1.50Å | |
C17 | C18 | sing | 1.46Å | 1.35Å | Aromatic |
C17 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
C18 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
C19 | C21 | sing | 1.40Å | 1.48Å | |
C20 | C21 | doub | 1.34Å | 1.29Å | |
C22 | C24 | sing | 1.42Å | 1.39Å | Aromatic |
C23 | C25 | sing | 1.41Å | 1.37Å | Aromatic |
C24 | C25 | doub | 1.41Å | 1.38Å | Aromatic |
C24 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
C25 | C28 | sing | 1.40Å | 1.38Å | Aromatic |
C26 | C29 | doub | 1.39Å | 1.38Å | Aromatic |
C26 | C31 | sing | 1.51Å | 1.51Å | |
C28 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
C29 | C30 | sing | 1.39Å | 1.38Å | Aromatic |
C29 | C33 | sing | 1.48Å | 1.53Å | |
O02 | H021 | sing | 0.97Å | 0.95Å | |
O03 | H031 | sing | 0.97Å | 0.95Å | |
O08 | H081 | sing | 0.97Å | 0.95Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C27 | H273 | sing | 1.09Å | 1.10Å | |
C27 | H271 | sing | 1.09Å | 1.10Å | |
C27 | H272 | sing | 1.09Å | 1.10Å | |
C28 | H281 | sing | 1.08Å | 1.08Å | |
C31 | H311 | sing | 1.09Å | 1.10Å | |
C31 | H313 | sing | 1.09Å | 1.10Å | |
C31 | H312 | sing | 1.09Å | 1.10Å | |
C32 | H322 | sing | 1.09Å | 1.10Å | |
C32 | H321 | sing | 1.09Å | 1.10Å | |
C32 | H323 | sing | 1.09Å | 1.10Å | |
C34 | H341 | sing | 1.09Å | 1.10Å | |
C34 | H342 | sing | 1.09Å | 1.10Å | |
C34 | H343 | sing | 1.09Å | 1.10Å | |
C35 | H353 | sing | 1.09Å | 1.10Å | |
C35 | H351 | sing | 1.09Å | 1.10Å | |
C35 | H352 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C13 | O01 | C27 | 116.8° | 114.0° |
O01 | C13 | C12 | 111.7° | 110.0° |
O01 | C13 | C16 | 111.9° | 110.1° |
O01 | C13 | C19 | 109.1° | 110.0° |
O01 | C27 | H273 | 109.5° | 109.5° |
O01 | C27 | H271 | 109.4° | 109.5° |
O01 | C27 | H272 | 109.5° | 109.5° |
O02 | C12 | C13 | 109.8° | 109.7° |
O02 | C12 | C14 | 112.0° | 109.7° |
O02 | C12 | C15 | 110.0° | 109.6° |
C12 | O02 | H021 | 109.5° | 114.0° |
O03 | C14 | C12 | 100.7° | 109.5° |
O03 | C14 | C20 | 114.3° | 109.5° |
C14 | O03 | H031 | 109.5° | 114.0° |
O03 | C14 | H141 | 110.3° | 109.5° |
C20 | O04 | C32 | 116.8° | 116.9° |
O04 | C20 | C14 | 117.6° | 119.4° |
O04 | C20 | C21 | 119.7° | 119.4° |
O04 | C32 | H322 | 109.5° | 109.5° |
O04 | C32 | H321 | 109.5° | 109.5° |
O04 | C32 | H323 | 109.5° | 109.4° |
O05 | C15 | C12 | 120.7° | 120.8° |
O05 | C15 | C17 | 118.0° | 120.7° |
O06 | C16 | C13 | 121.5° | 120.7° |
O06 | C16 | C18 | 117.9° | 120.7° |
O07 | C19 | C13 | 123.4° | 119.8° |
O07 | C19 | C21 | 116.5° | 119.8° |
O08 | C22 | C18 | 121.4° | 120.3° |
O08 | C22 | C24 | 118.6° | 120.3° |
C22 | O08 | H081 | 109.5° | 114.0° |
C30 | O09 | C34 | 123.6° | 117.0° |
O09 | C30 | C28 | 120.3° | 119.8° |
O09 | C30 | C29 | 119.9° | 119.8° |
O09 | C34 | H341 | 109.5° | 109.5° |
O09 | C34 | H342 | 109.5° | 109.5° |
O09 | C34 | H343 | 109.5° | 109.4° |
C33 | O10 | C35 | 113.9° | 117.0° |
O10 | C33 | O11 | 120.4° | 120.0° |
O10 | C33 | C29 | 120.5° | 120.0° |
O10 | C35 | H353 | 109.5° | 109.5° |
O10 | C35 | H351 | 109.5° | 109.5° |
O10 | C35 | H352 | 109.5° | 109.4° |
O11 | C33 | C29 | 119.1° | 120.0° |
C13 | C12 | C14 | 110.3° | 108.7° |
C13 | C12 | C15 | 107.4° | 109.1° |
C12 | C13 | C16 | 109.1° | 108.8° |
C12 | C13 | C19 | 111.1° | 108.6° |
C14 | C12 | C15 | 107.2° | 110.0° |
C12 | C14 | C20 | 112.7° | 109.3° |
C12 | C14 | H141 | 108.4° | 109.5° |
C12 | C15 | C17 | 120.7° | 118.5° |
C16 | C13 | C19 | 103.7° | 109.3° |
C13 | C16 | C18 | 120.6° | 118.5° |
C13 | C19 | C21 | 120.0° | 120.4° |
C14 | C20 | C21 | 122.4° | 121.2° |
C20 | C14 | H141 | 110.0° | 109.5° |
C15 | C17 | C18 | 117.4° | 118.5° |
C15 | C17 | C23 | 122.5° | 121.4° |
C16 | C18 | C17 | 121.0° | 119.1° |
C16 | C18 | C22 | 118.0° | 121.3° |
C18 | C17 | C23 | 120.0° | 120.1° |
C17 | C18 | C22 | 121.0° | 119.6° |
C17 | C23 | C25 | 119.5° | 119.9° |
C17 | C23 | H231 | 120.2° | 120.0° |
C18 | C22 | C24 | 119.9° | 119.4° |
C19 | C21 | C20 | 123.4° | 121.8° |
C19 | C21 | H211 | 118.3° | 119.1° |
C20 | C21 | H211 | 118.3° | 119.1° |
C22 | C24 | C25 | 118.4° | 120.7° |
C22 | C24 | C26 | 122.9° | 119.9° |
C23 | C25 | C24 | 121.2° | 120.3° |
C23 | C25 | C28 | 118.0° | 119.9° |
C25 | C23 | H231 | 120.3° | 120.0° |
C25 | C24 | C26 | 118.7° | 119.4° |
C24 | C25 | C28 | 120.8° | 119.8° |
C24 | C26 | C29 | 120.1° | 119.9° |
C24 | C26 | C31 | 119.2° | 120.1° |
C25 | C28 | C30 | 120.1° | 120.0° |
C25 | C28 | H281 | 120.0° | 120.0° |
C29 | C26 | C31 | 120.8° | 120.0° |
C26 | C29 | C30 | 120.5° | 120.5° |
C26 | C29 | C33 | 119.9° | 119.9° |
C26 | C31 | H311 | 109.5° | 109.5° |
C26 | C31 | H313 | 109.5° | 109.5° |
C26 | C31 | H312 | 109.5° | 109.5° |
C28 | C30 | C29 | 119.8° | 120.4° |
C30 | C28 | H281 | 120.0° | 120.0° |
C30 | C29 | C33 | 119.6° | 119.6° |
H273 | C27 | H271 | 109.5° | 109.5° |
H273 | C27 | H272 | 109.5° | 109.4° |
H271 | C27 | H272 | 109.5° | 109.5° |
H311 | C31 | H313 | 109.5° | 109.5° |
H311 | C31 | H312 | 109.5° | 109.4° |
H313 | C31 | H312 | 109.4° | 109.4° |
H322 | C32 | H321 | 109.4° | 109.5° |
H322 | C32 | H323 | 109.4° | 109.5° |
H321 | C32 | H323 | 109.5° | 109.5° |
H341 | C34 | H342 | 109.5° | 109.5° |
H341 | C34 | H343 | 109.5° | 109.4° |
H342 | C34 | H343 | 109.4° | 109.5° |
H353 | C35 | H351 | 109.5° | 109.5° |
H353 | C35 | H352 | 109.4° | 109.5° |
H351 | C35 | H352 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C13 | C12 | O02 | 47.4° | 58.2° |
O01 | C13 | C16 | O06 | 88.5° | 105.3° |
O01 | C13 | C19 | O07 | 30.7° | 29.9° |
O01 | C13 | C12 | C16 | 124.2° | 120.7° |
O01 | C13 | C12 | C19 | 122.1° | 120.4° |
O01 | C13 | C12 | C14 | 171.3° | 178.1° |
O01 | C13 | C12 | C15 | 72.2° | 61.9° |
O01 | C13 | C16 | C19 | 117.4° | 121.0° |
O01 | C13 | C16 | C18 | 91.0° | 74.6° |
O01 | C13 | C19 | C21 | 153.9° | 150.3° |
C13 | O01 | C27 | H273 | 180.0° | 176.8° |
C13 | O01 | C27 | H271 | 60.0° | 63.2° |
C13 | O01 | C27 | H272 | 60.0° | 56.8° |
C27 | O01 | C13 | C12 | 70.0° | 174.7° |
C27 | O01 | C13 | C16 | 52.6° | 54.8° |
C27 | O01 | C13 | C19 | 166.7° | 65.8° |
O01 | C27 | H273 | H271 | 120.0° | 120.0° |
O01 | C27 | H273 | H272 | 120.0° | 120.0° |
O01 | C27 | H271 | H272 | 120.0° | 120.0° |
O02 | C12 | C14 | O03 | 45.0° | 57.9° |
O02 | C12 | C15 | O05 | 18.9° | 14.1° |
O02 | C12 | C13 | C14 | 123.9° | 119.9° |
O02 | C12 | C13 | C15 | 119.6° | 120.1° |
O02 | C12 | C14 | C15 | 120.7° | 120.7° |
O02 | C12 | C13 | C16 | 171.6° | 178.9° |
O02 | C12 | C13 | C19 | 74.7° | 62.2° |
O02 | C12 | C14 | C20 | 77.2° | 62.1° |
O02 | C12 | C15 | C17 | 170.6° | 165.9° |
O02 | C12 | C14 | H141 | 160.8° | 177.9° |
O03 | C14 | C20 | O04 | 51.6° | 30.5° |
O03 | C14 | C12 | C13 | 167.7° | 177.8° |
O03 | C14 | C12 | C20 | 122.3° | 120.0° |
O03 | C14 | C12 | H141 | 115.8° | 120.0° |
O03 | C14 | C12 | C15 | 75.7° | 62.8° |
O03 | C14 | C20 | H141 | 124.7° | 120.1° |
O03 | C14 | C20 | C21 | 134.2° | 149.4° |
O04 | C20 | C14 | C12 | 165.8° | 150.5° |
O04 | C20 | C14 | C21 | 174.2° | 180.0° |
O04 | C20 | C21 | C19 | 172.3° | 179.9° |
O04 | C20 | C14 | H141 | 73.2° | 89.5° |
O04 | C20 | C21 | H211 | 7.7° | 0.1° |
C20 | O04 | C32 | H322 | 180.0° | 60.0° |
C20 | O04 | C32 | H321 | 60.0° | 60.0° |
C20 | O04 | C32 | H323 | 60.0° | 180.0° |
C32 | O04 | C20 | C14 | 162.4° | 180.0° |
C32 | O04 | C20 | C21 | 12.0° | 0.0° |
O04 | C32 | H322 | H321 | 120.0° | 120.0° |
O04 | C32 | H322 | H323 | 120.0° | 119.9° |
O04 | C32 | H321 | H323 | 120.0° | 119.9° |
O05 | C15 | C12 | C13 | 138.4° | 134.3° |
O05 | C15 | C12 | C14 | 103.1° | 106.6° |
O05 | C15 | C12 | C17 | 170.5° | 180.0° |
O05 | C15 | C17 | C18 | 167.2° | 164.9° |
O05 | C15 | C17 | C23 | 16.9° | 15.7° |
O06 | C16 | C13 | C12 | 147.5° | 134.1° |
O06 | C16 | C13 | C18 | 179.4° | 179.9° |
O06 | C16 | C13 | C19 | 29.0° | 15.7° |
O06 | C16 | C18 | C17 | 177.1° | 164.6° |
O06 | C16 | C18 | C22 | 2.8° | 16.6° |
O07 | C19 | C13 | C12 | 154.3° | 150.3° |
O07 | C19 | C13 | C16 | 88.7° | 91.1° |
O07 | C19 | C13 | C21 | 175.4° | 179.9° |
O07 | C19 | C21 | C20 | 178.9° | 179.8° |
O07 | C19 | C21 | H211 | 1.2° | 0.2° |
O08 | C22 | C18 | C16 | 1.2° | 0.2° |
O08 | C22 | C18 | C17 | 178.6° | 179.0° |
O08 | C22 | C18 | C24 | 178.4° | 180.0° |
O08 | C22 | C24 | C25 | 178.4° | 178.0° |
O08 | C22 | C24 | C26 | 1.5° | 0.1° |
O09 | C30 | C28 | C25 | 179.9° | 180.0° |
O09 | C30 | C29 | C26 | 180.0° | 179.3° |
O09 | C30 | C28 | C29 | 179.9° | 178.1° |
O09 | C30 | C29 | C33 | 0.1° | 1.8° |
O09 | C30 | C28 | H281 | 0.0° | 0.1° |
C30 | O09 | C34 | H341 | 180.0° | 180.0° |
C30 | O09 | C34 | H342 | 60.0° | 60.0° |
C30 | O09 | C34 | H343 | 60.0° | 60.1° |
C34 | O09 | C30 | C28 | 6.5° | 0.0° |
C34 | O09 | C30 | C29 | 173.4° | 178.1° |
O09 | C34 | H341 | H342 | 120.0° | 120.1° |
O09 | C34 | H341 | H343 | 120.0° | 119.9° |
O09 | C34 | H342 | H343 | 120.0° | 120.0° |
O10 | C33 | O11 | C29 | 180.0° | 180.0° |
O10 | C33 | C29 | C26 | 117.7° | 90.1° |
O10 | C33 | C29 | C30 | 62.4° | 87.5° |
C33 | O10 | C35 | H353 | 180.0° | 60.0° |
C33 | O10 | C35 | H351 | 60.0° | 60.0° |
C33 | O10 | C35 | H352 | 60.0° | 180.0° |
C35 | O10 | C33 | O11 | 30.4° | 0.0° |
C35 | O10 | C33 | C29 | 149.6° | 180.0° |
O10 | C35 | H353 | H351 | 120.0° | 120.0° |
O10 | C35 | H353 | H352 | 120.0° | 120.0° |
O10 | C35 | H351 | H352 | 120.0° | 119.9° |
O11 | C33 | C29 | C26 | 62.4° | 90.0° |
O11 | C33 | C29 | C30 | 117.5° | 92.5° |
C13 | C12 | C14 | C15 | 116.6° | 119.4° |
C12 | C13 | C16 | C19 | 118.5° | 118.4° |
C13 | C12 | C14 | C20 | 45.4° | 57.8° |
C13 | C12 | C15 | C17 | 51.1° | 45.7° |
C12 | C13 | C16 | C18 | 33.1° | 46.0° |
C12 | C13 | C19 | C21 | 30.3° | 29.8° |
C13 | C12 | O02 | H021 | 125.9° | 180.0° |
C13 | C12 | C14 | H141 | 76.5° | 62.2° |
C14 | C12 | C13 | C16 | 64.5° | 61.2° |
C14 | C12 | C13 | C19 | 49.2° | 57.7° |
C12 | C14 | C20 | H141 | 121.1° | 119.9° |
C14 | C12 | C15 | C17 | 67.5° | 73.5° |
C12 | C14 | C20 | C21 | 20.0° | 29.5° |
C14 | C12 | O02 | H021 | 111.2° | 60.6° |
C12 | C14 | O03 | H031 | 180.0° | 180.0° |
C15 | C12 | C13 | C16 | 52.0° | 58.8° |
C15 | C12 | C13 | C19 | 165.7° | 177.7° |
C15 | C12 | C14 | C20 | 162.1° | 177.2° |
C12 | C15 | C17 | C18 | 22.0° | 15.1° |
C12 | C15 | C17 | C23 | 153.9° | 164.4° |
C15 | C12 | O02 | H021 | 7.9° | 60.3° |
C15 | C12 | C14 | H141 | 40.1° | 57.2° |
C13 | C16 | C18 | C17 | 3.5° | 15.5° |
C13 | C16 | C18 | C22 | 176.7° | 163.3° |
C16 | C13 | C19 | C21 | 86.8° | 88.7° |
C19 | C13 | C16 | C18 | 151.6° | 164.4° |
C13 | C19 | C21 | C20 | 3.1° | 0.4° |
C13 | C19 | C21 | H211 | 176.9° | 179.6° |
C14 | C20 | C21 | C19 | 1.8° | 0.0° |
C20 | C14 | O03 | H031 | 58.9° | 60.1° |
C14 | C20 | C21 | H211 | 178.2° | 180.0° |
C15 | C17 | C18 | C16 | 3.4° | 1.4° |
C15 | C17 | C18 | C23 | 176.0° | 179.5° |
C15 | C17 | C18 | C22 | 176.4° | 179.8° |
C15 | C17 | C23 | C25 | 176.2° | 180.0° |
C15 | C17 | C23 | H231 | 3.8° | 0.0° |
C16 | C18 | C17 | C22 | 179.8° | 178.8° |
C16 | C18 | C17 | C23 | 179.4° | 179.2° |
C16 | C18 | C22 | C24 | 179.6° | 179.8° |
C17 | C18 | C22 | C24 | 0.2° | 1.0° |
C18 | C17 | C23 | C25 | 0.4° | 0.6° |
C18 | C17 | C23 | H231 | 179.6° | 179.5° |
C23 | C17 | C18 | C22 | 0.4° | 0.3° |
C17 | C23 | C25 | H231 | 180.0° | 180.0° |
C17 | C23 | C25 | C24 | 0.1° | 1.5° |
C17 | C23 | C25 | C28 | 179.7° | 179.8° |
C18 | C22 | C24 | C25 | 0.1° | 1.9° |
C18 | C22 | C24 | C26 | 179.9° | 180.0° |
C18 | C22 | O08 | H081 | 0.0° | 90.0° |
C19 | C21 | C20 | H211 | 180.0° | 180.0° |
C21 | C20 | C14 | H141 | 101.1° | 90.5° |
C22 | C24 | C25 | C23 | 0.1° | 2.2° |
C22 | C24 | C25 | C26 | 179.8° | 178.1° |
C22 | C24 | C25 | C28 | 180.0° | 179.1° |
C22 | C24 | C26 | C29 | 179.9° | 179.8° |
C22 | C24 | C26 | C31 | 0.8° | 0.1° |
C24 | C22 | O08 | H081 | 178.4° | 90.1° |
C23 | C25 | C24 | C28 | 179.9° | 178.8° |
C23 | C25 | C24 | C26 | 180.0° | 179.7° |
C23 | C25 | C28 | C30 | 179.9° | 179.8° |
C23 | C25 | C28 | H281 | 0.0° | 0.2° |
C25 | C24 | C26 | C29 | 0.1° | 1.7° |
C25 | C24 | C26 | C31 | 179.4° | 178.3° |
C24 | C25 | C28 | C30 | 0.2° | 1.1° |
C24 | C25 | C23 | H231 | 179.8° | 178.5° |
C24 | C25 | C28 | H281 | 179.8° | 179.0° |
C26 | C24 | C25 | C28 | 0.2° | 0.9° |
C24 | C26 | C29 | C31 | 179.3° | 179.9° |
C24 | C26 | C29 | C30 | 0.0° | 2.5° |
C24 | C26 | C29 | C33 | 179.9° | 180.0° |
C24 | C26 | C31 | H311 | 90.3° | 82.9° |
C24 | C26 | C31 | H313 | 149.6° | 157.0° |
C24 | C26 | C31 | H312 | 29.7° | 37.1° |
C25 | C28 | C30 | H281 | 180.0° | 179.9° |
C25 | C28 | C30 | C29 | 0.2° | 1.9° |
C28 | C25 | C23 | H231 | 0.3° | 0.2° |
C26 | C29 | C30 | C28 | 0.1° | 2.7° |
C26 | C29 | C30 | C33 | 179.9° | 177.5° |
C29 | C26 | C31 | H311 | 90.4° | 97.2° |
C29 | C26 | C31 | H313 | 29.7° | 22.9° |
C29 | C26 | C31 | H312 | 149.6° | 142.8° |
C31 | C26 | C29 | C30 | 179.3° | 177.4° |
C31 | C26 | C29 | C33 | 0.6° | 0.1° |
C26 | C31 | H311 | H313 | 120.0° | 120.1° |
C26 | C31 | H311 | H312 | 120.0° | 120.0° |
C26 | C31 | H313 | H312 | 120.0° | 120.0° |
C28 | C30 | C29 | C33 | 179.8° | 179.8° |
C29 | C30 | C28 | H281 | 179.9° | 178.1° |
H031 | O03 | C14 | H141 | 65.6° | 60.0° |
H273 | C27 | H271 | H272 | 120.0° | 119.9° |
H311 | C31 | H313 | H312 | 120.0° | 119.9° |
H322 | C32 | H321 | H323 | 119.9° | 120.0° |
H341 | C34 | H342 | H343 | 120.0° | 119.9° |
H353 | C35 | H351 | H352 | 119.9° | 120.0° |