OW6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL3 | C33 | sing | 1.74Å | 1.76Å | |
C32 | C33 | doub | 1.39Å | 1.37Å | Aromatic |
C32 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
C33 | C34 | sing | 1.39Å | 1.38Å | Aromatic |
C31 | C30 | doub | 1.40Å | 1.42Å | Aromatic |
C34 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
C30 | C35 | sing | 1.40Å | 1.37Å | Aromatic |
C30 | C29 | sing | 1.47Å | 1.54Å | |
O28 | C12 | doub | 1.21Å | 1.25Å | |
C13 | C29 | doub | 1.34Å | 1.34Å | |
C13 | C01 | sing | 1.47Å | 1.53Å | |
C12 | O11 | sing | 1.35Å | 1.27Å | |
C12 | C10 | sing | 1.48Å | 1.54Å | |
C06 | C01 | doub | 1.39Å | 1.40Å | Aromatic |
C06 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
C01 | C02 | sing | 1.41Å | 1.41Å | Aromatic |
C10 | C05 | doub | 1.46Å | 1.42Å | Aromatic |
C10 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
C05 | C04 | sing | 1.47Å | 1.37Å | Aromatic |
C02 | C03 | doub | 1.36Å | 1.40Å | Aromatic |
C09 | C08 | doub | 1.40Å | 1.38Å | Aromatic |
C04 | C03 | sing | 1.41Å | 1.40Å | Aromatic |
C04 | N07 | doub | 1.33Å | 1.33Å | Aromatic |
C08 | N07 | sing | 1.32Å | 1.33Å | Aromatic |
C08 | C15 | sing | 1.48Å | 1.51Å | |
O21 | C19 | doub | 1.21Å | 1.17Å | |
N14 | C15 | sing | 1.35Å | 1.44Å | |
N14 | C16 | sing | 1.46Å | 1.44Å | |
C15 | O18 | doub | 1.22Å | 1.17Å | |
C19 | O37 | sing | 1.34Å | 1.41Å | |
C19 | C16 | sing | 1.51Å | 1.48Å | |
C38 | O37 | sing | 1.45Å | 1.40Å | |
C16 | C17 | sing | 1.53Å | 1.56Å | |
C17 | C20 | sing | 1.51Å | 1.53Å | |
C23 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
C20 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
C22 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
C26 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
C26 | O27 | sing | 1.36Å | 1.39Å | |
O11 | H1 | sing | 0.97Å | 0.95Å | |
C02 | H021 | sing | 1.08Å | 1.08Å | |
C03 | H031 | sing | 1.08Å | 1.08Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
C09 | H091 | sing | 1.08Å | 1.08Å | |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.08Å | 1.08Å | |
C25 | H251 | sing | 1.08Å | 1.08Å | |
C29 | H291 | sing | 1.08Å | 1.08Å | |
C31 | H311 | sing | 1.08Å | 1.08Å | |
C32 | H321 | sing | 1.08Å | 1.08Å | |
C34 | H341 | sing | 1.08Å | 1.08Å | |
C35 | H351 | sing | 1.08Å | 1.08Å | |
C38 | H381 | sing | 1.09Å | 1.10Å | |
C38 | H383 | sing | 1.09Å | 1.10Å | |
C38 | H382 | sing | 1.09Å | 1.10Å | |
N14 | H141 | sing | 0.97Å | 1.00Å | |
O27 | H271 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL3 | C33 | C32 | 120.2° | 119.9° |
CL3 | C33 | C34 | 118.3° | 119.9° |
C33 | C32 | C31 | 116.1° | 120.2° |
C32 | C33 | C34 | 121.5° | 120.3° |
C33 | C32 | H321 | 122.0° | 119.9° |
C32 | C31 | C30 | 123.3° | 119.8° |
C32 | C31 | H311 | 118.4° | 120.0° |
C31 | C32 | H321 | 122.0° | 119.9° |
C33 | C34 | C35 | 121.5° | 120.1° |
C33 | C34 | H341 | 119.3° | 119.9° |
C31 | C30 | C35 | 117.3° | 119.7° |
C31 | C30 | C29 | 115.4° | 120.1° |
C30 | C31 | H311 | 118.3° | 120.1° |
C34 | C35 | C30 | 119.3° | 119.9° |
C35 | C34 | H341 | 119.2° | 119.9° |
C34 | C35 | H351 | 120.3° | 120.1° |
C35 | C30 | C29 | 125.5° | 120.2° |
C30 | C35 | H351 | 120.3° | 120.0° |
C30 | C29 | C13 | 117.5° | 120.0° |
C30 | C29 | H291 | 121.2° | 120.0° |
O28 | C12 | O11 | 119.2° | 120.0° |
O28 | C12 | C10 | 120.9° | 120.0° |
C29 | C13 | C01 | 119.6° | 120.0° |
C29 | C13 | H131 | 120.2° | 120.0° |
C13 | C29 | H291 | 121.3° | 120.0° |
C13 | C01 | C06 | 123.9° | 119.5° |
C13 | C01 | C02 | 115.9° | 119.5° |
C01 | C13 | H131 | 120.2° | 120.0° |
O11 | C12 | C10 | 119.8° | 120.0° |
C12 | O11 | H1 | 109.5° | 117.0° |
C12 | C10 | C05 | 123.2° | 121.5° |
C12 | C10 | C09 | 119.3° | 121.5° |
C01 | C06 | C05 | 120.0° | 119.2° |
C06 | C01 | C02 | 117.7° | 121.0° |
C01 | C06 | H061 | 120.0° | 120.4° |
C06 | C05 | C10 | 120.6° | 122.2° |
C06 | C05 | C04 | 120.4° | 119.6° |
C05 | C06 | H061 | 120.0° | 120.4° |
C01 | C02 | C03 | 121.0° | 121.6° |
C01 | C02 | H021 | 119.5° | 119.2° |
C05 | C10 | C09 | 117.5° | 117.0° |
C10 | C05 | C04 | 119.0° | 118.2° |
C10 | C09 | C08 | 119.7° | 120.0° |
C10 | C09 | H091 | 120.1° | 120.0° |
C05 | C04 | C03 | 120.5° | 118.8° |
C05 | C04 | N07 | 121.2° | 119.5° |
C02 | C03 | C04 | 118.9° | 119.9° |
C03 | C02 | H021 | 119.5° | 119.2° |
C02 | C03 | H031 | 120.5° | 120.0° |
C09 | C08 | N07 | 120.9° | 123.1° |
C09 | C08 | C15 | 123.8° | 118.5° |
C08 | C09 | H091 | 120.1° | 120.0° |
C03 | C04 | N07 | 118.2° | 121.7° |
C04 | C03 | H031 | 120.6° | 120.1° |
C04 | N07 | C08 | 121.4° | 122.2° |
N07 | C08 | C15 | 115.2° | 118.5° |
C08 | C15 | N14 | 109.1° | 120.0° |
C08 | C15 | O18 | 125.6° | 120.0° |
O21 | C19 | O37 | 127.2° | 120.0° |
O21 | C19 | C16 | 118.7° | 120.0° |
C15 | N14 | C16 | 131.4° | 120.1° |
N14 | C15 | O18 | 125.0° | 119.9° |
C15 | N14 | H141 | 114.3° | 120.0° |
N14 | C16 | C19 | 120.6° | 109.5° |
N14 | C16 | C17 | 109.7° | 109.5° |
N14 | C16 | H161 | 105.6° | 109.4° |
C16 | N14 | H141 | 114.3° | 120.0° |
O37 | C19 | C16 | 114.0° | 120.0° |
C19 | O37 | C38 | 115.0° | 117.0° |
C19 | C16 | C17 | 110.0° | 109.5° |
C19 | C16 | H161 | 105.2° | 109.5° |
O37 | C38 | H381 | 109.5° | 109.5° |
O37 | C38 | H383 | 109.5° | 109.4° |
O37 | C38 | H382 | 109.5° | 109.4° |
C16 | C17 | C20 | 101.6° | 109.5° |
C17 | C16 | H161 | 104.3° | 109.5° |
C16 | C17 | H171 | 111.4° | 109.5° |
C16 | C17 | H172 | 111.4° | 109.5° |
C17 | C20 | C23 | 116.4° | 120.0° |
C17 | C20 | C24 | 121.6° | 120.0° |
C20 | C17 | H171 | 111.4° | 109.4° |
C20 | C17 | H172 | 111.4° | 109.4° |
C20 | C23 | C22 | 119.3° | 120.1° |
C23 | C20 | C24 | 121.7° | 120.1° |
C20 | C23 | H231 | 120.4° | 120.0° |
C23 | C22 | C26 | 119.0° | 120.0° |
C23 | C22 | H221 | 120.5° | 120.1° |
C22 | C23 | H231 | 120.4° | 119.9° |
C20 | C24 | C25 | 118.8° | 120.1° |
C20 | C24 | H241 | 120.6° | 119.9° |
C22 | C26 | C25 | 122.2° | 119.9° |
C22 | C26 | O27 | 116.9° | 120.1° |
C26 | C22 | H221 | 120.5° | 120.0° |
C24 | C25 | C26 | 119.1° | 119.9° |
C25 | C24 | H241 | 120.6° | 120.0° |
C24 | C25 | H251 | 120.5° | 120.0° |
C25 | C26 | O27 | 121.0° | 120.0° |
C26 | C25 | H251 | 120.5° | 120.0° |
C26 | O27 | H271 | 109.5° | 114.0° |
H171 | C17 | H172 | 109.5° | 109.5° |
H381 | C38 | H383 | 109.4° | 109.5° |
H381 | C38 | H382 | 109.5° | 109.5° |
H383 | C38 | H382 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL3 | C33 | C32 | C34 | 179.4° | 180.0° |
CL3 | C33 | C32 | C31 | 178.2° | 180.0° |
CL3 | C33 | C34 | C35 | 178.1° | 180.0° |
CL3 | C33 | C32 | H321 | 1.8° | 0.1° |
CL3 | C33 | C34 | H341 | 1.9° | 0.0° |
C33 | C32 | C31 | H321 | 180.0° | 179.9° |
C33 | C32 | C31 | C30 | 6.6° | 0.1° |
C32 | C33 | C34 | C35 | 1.3° | 0.0° |
C33 | C32 | C31 | H311 | 173.4° | 180.0° |
C32 | C33 | C34 | H341 | 178.8° | 180.0° |
C31 | C32 | C33 | C34 | 1.2° | 0.0° |
C32 | C31 | C30 | H311 | 180.0° | 180.0° |
C32 | C31 | C30 | C35 | 11.8° | 0.0° |
C32 | C31 | C30 | C29 | 177.2° | 179.7° |
C33 | C34 | C35 | H341 | 180.0° | 179.9° |
C33 | C34 | C35 | C30 | 6.6° | 0.0° |
C34 | C33 | C32 | H321 | 178.8° | 179.9° |
C33 | C34 | C35 | H351 | 173.4° | 179.7° |
C31 | C30 | C35 | C34 | 11.4° | 0.0° |
C31 | C30 | C35 | C29 | 163.7° | 179.7° |
C31 | C30 | C29 | C13 | 38.4° | 0.3° |
C31 | C30 | C29 | H291 | 141.5° | 179.7° |
C30 | C31 | C32 | H321 | 173.4° | 179.9° |
C31 | C30 | C35 | H351 | 168.6° | 179.7° |
C34 | C35 | C30 | H351 | 180.0° | 179.7° |
C34 | C35 | C30 | C29 | 175.1° | 179.7° |
C35 | C30 | C29 | C13 | 157.6° | 180.0° |
C35 | C30 | C29 | H291 | 22.4° | 0.0° |
C35 | C30 | C31 | H311 | 168.1° | 180.0° |
C30 | C35 | C34 | H341 | 173.4° | 180.0° |
C30 | C29 | C13 | H291 | 180.0° | 179.9° |
C30 | C29 | C13 | C01 | 170.1° | 180.0° |
C30 | C29 | C13 | H131 | 9.9° | 0.1° |
C29 | C30 | C31 | H311 | 2.8° | 0.3° |
C29 | C30 | C35 | H351 | 5.0° | 0.0° |
O28 | C12 | O11 | C10 | 177.4° | 180.0° |
O28 | C12 | C10 | C05 | 22.3° | 0.0° |
O28 | C12 | C10 | C09 | 159.9° | 179.8° |
O28 | C12 | O11 | H1 | 0.0° | 0.0° |
C29 | C13 | C01 | H131 | 180.0° | 180.0° |
C29 | C13 | C01 | C06 | 174.1° | 179.9° |
C29 | C13 | C01 | C02 | 24.1° | 0.0° |
C13 | C01 | C06 | C02 | 161.5° | 180.0° |
C13 | C01 | C06 | C05 | 175.6° | 180.0° |
C13 | C01 | C02 | C03 | 177.0° | 180.0° |
C13 | C01 | C02 | H021 | 3.0° | 0.0° |
C13 | C01 | C06 | H061 | 4.4° | 0.1° |
C01 | C13 | C29 | H291 | 9.9° | 0.0° |
O11 | C12 | C10 | C05 | 155.1° | 180.0° |
O11 | C12 | C10 | C09 | 22.7° | 0.3° |
C12 | C10 | C05 | C06 | 2.3° | 0.3° |
C12 | C10 | C05 | C09 | 177.8° | 179.7° |
C12 | C10 | C05 | C04 | 177.9° | 179.7° |
C12 | C10 | C09 | C08 | 178.7° | 179.7° |
C10 | C12 | O11 | H1 | 177.4° | 180.0° |
C12 | C10 | C09 | H091 | 1.3° | 0.2° |
C01 | C06 | C05 | H061 | 180.0° | 179.9° |
C01 | C06 | C05 | C10 | 172.9° | 180.0° |
C01 | C06 | C05 | C04 | 7.3° | 0.1° |
C06 | C01 | C02 | C03 | 14.1° | 0.0° |
C06 | C01 | C02 | H021 | 165.9° | 180.0° |
C06 | C01 | C13 | H131 | 5.9° | 0.0° |
C05 | C06 | C01 | C02 | 14.2° | 0.0° |
C06 | C05 | C10 | C04 | 179.8° | 180.0° |
C06 | C05 | C10 | C09 | 179.9° | 180.0° |
C06 | C05 | C04 | C03 | 0.3° | 0.0° |
C06 | C05 | C04 | N07 | 177.9° | 180.0° |
C01 | C02 | C03 | H021 | 180.0° | 180.0° |
C01 | C02 | C03 | C04 | 6.8° | 0.0° |
C01 | C02 | C03 | H031 | 173.2° | 180.0° |
C02 | C01 | C06 | H061 | 165.8° | 180.0° |
C02 | C01 | C13 | H131 | 155.9° | 180.0° |
C05 | C10 | C09 | C08 | 3.4° | 0.0° |
C10 | C05 | C04 | C03 | 179.5° | 180.0° |
C10 | C05 | C04 | N07 | 1.9° | 0.0° |
C10 | C05 | C06 | H061 | 7.1° | 0.1° |
C05 | C10 | C09 | H091 | 176.7° | 180.0° |
C09 | C10 | C05 | C04 | 0.1° | 0.0° |
C10 | C09 | C08 | H091 | 180.0° | 179.9° |
C10 | C09 | C08 | N07 | 4.8° | 0.0° |
C10 | C09 | C08 | C15 | 179.5° | 180.0° |
C05 | C04 | C03 | C02 | 0.6° | 0.0° |
C05 | C04 | C03 | N07 | 177.6° | 180.0° |
C05 | C04 | N07 | C08 | 0.6° | 0.0° |
C05 | C04 | C03 | H031 | 179.4° | 180.0° |
C04 | C05 | C06 | H061 | 172.7° | 180.0° |
C02 | C03 | C04 | H031 | 180.0° | 180.0° |
C02 | C03 | C04 | N07 | 178.2° | 180.0° |
C09 | C08 | N07 | C04 | 2.8° | 0.0° |
C09 | C08 | N07 | C15 | 176.0° | 179.9° |
C09 | C08 | C15 | N14 | 153.4° | 180.0° |
C09 | C08 | C15 | O18 | 20.7° | 0.0° |
C03 | C04 | N07 | C08 | 178.2° | 180.0° |
C04 | C03 | C02 | H021 | 173.2° | 180.0° |
C04 | N07 | C08 | C15 | 178.9° | 180.0° |
N07 | C04 | C03 | H031 | 1.8° | 0.0° |
N07 | C08 | C15 | N14 | 30.7° | 0.1° |
N07 | C08 | C15 | O18 | 155.2° | 180.0° |
N07 | C08 | C09 | H091 | 175.2° | 180.0° |
C08 | C15 | N14 | O18 | 174.2° | 180.0° |
C08 | C15 | N14 | C16 | 175.3° | 180.0° |
C15 | C08 | C09 | H091 | 0.5° | 0.1° |
C08 | C15 | N14 | H141 | 4.7° | 0.1° |
O21 | C19 | C16 | N14 | 11.8° | 0.1° |
O21 | C19 | O37 | C16 | 176.9° | 180.0° |
O21 | C19 | O37 | C38 | 113.2° | 0.0° |
O21 | C19 | C16 | C17 | 117.4° | 120.0° |
O21 | C19 | C16 | H161 | 130.8° | 120.0° |
C15 | N14 | C16 | H141 | 180.0° | 179.9° |
C15 | N14 | C16 | C19 | 78.0° | 84.9° |
C15 | N14 | C16 | C17 | 51.4° | 155.0° |
C15 | N14 | C16 | H161 | 163.2° | 35.1° |
C16 | N14 | C15 | O18 | 10.5° | 0.0° |
N14 | C16 | C19 | O37 | 165.4° | 180.0° |
N14 | C16 | C19 | C17 | 129.2° | 120.0° |
N14 | C16 | C19 | H161 | 119.0° | 119.9° |
N14 | C16 | C17 | H161 | 112.7° | 119.9° |
N14 | C16 | C17 | C20 | 91.9° | 65.0° |
N14 | C16 | C17 | H171 | 149.4° | 175.1° |
N14 | C16 | C17 | H172 | 26.8° | 55.0° |
O18 | C15 | N14 | H141 | 169.5° | 180.0° |
O37 | C19 | C16 | C17 | 65.4° | 60.0° |
O37 | C19 | C16 | H161 | 46.4° | 60.0° |
C19 | O37 | C38 | H381 | 180.0° | 60.0° |
C19 | O37 | C38 | H383 | 60.0° | 60.1° |
C19 | O37 | C38 | H382 | 60.0° | 180.0° |
C16 | C19 | O37 | C38 | 63.7° | 180.0° |
C19 | C16 | C17 | H161 | 112.3° | 120.0° |
C19 | C16 | C17 | C20 | 133.2° | 175.0° |
C19 | C16 | C17 | H171 | 14.5° | 55.0° |
C19 | C16 | C17 | H172 | 108.1° | 65.0° |
C19 | C16 | N14 | H141 | 101.9° | 95.0° |
O37 | C38 | H381 | H383 | 120.0° | 120.0° |
O37 | C38 | H381 | H382 | 120.0° | 120.0° |
O37 | C38 | H383 | H382 | 120.0° | 119.9° |
C16 | C17 | C20 | H171 | 118.7° | 120.0° |
C16 | C17 | C20 | H172 | 118.7° | 120.0° |
C16 | C17 | C20 | C23 | 81.1° | 89.7° |
C16 | C17 | C20 | C24 | 93.6° | 90.0° |
C16 | C17 | H171 | H172 | 123.6° | 120.0° |
C17 | C16 | N14 | H141 | 128.6° | 25.1° |
C17 | C20 | C23 | C24 | 174.7° | 179.7° |
C17 | C20 | C23 | C22 | 177.8° | 180.0° |
C17 | C20 | C24 | C25 | 176.5° | 180.0° |
C20 | C17 | C16 | H161 | 20.8° | 55.0° |
C20 | C17 | H171 | H172 | 123.7° | 119.9° |
C17 | C20 | C23 | H231 | 2.2° | 0.1° |
C17 | C20 | C24 | H241 | 3.4° | 0.0° |
C20 | C23 | C22 | H231 | 180.0° | 179.9° |
C20 | C23 | C22 | C26 | 2.7° | 0.1° |
C23 | C20 | C24 | C25 | 2.1° | 0.3° |
C23 | C20 | C17 | H171 | 160.2° | 150.3° |
C23 | C20 | C17 | H172 | 37.6° | 30.3° |
C20 | C23 | C22 | H221 | 177.3° | 179.7° |
C23 | C20 | C24 | H241 | 177.8° | 179.7° |
C22 | C23 | C20 | C24 | 3.1° | 0.3° |
C23 | C22 | C26 | H221 | 180.0° | 179.8° |
C23 | C22 | C26 | C25 | 1.5° | 0.2° |
C23 | C22 | C26 | O27 | 177.7° | 180.0° |
C20 | C24 | C25 | H241 | 180.0° | 179.9° |
C20 | C24 | C25 | C26 | 0.8° | 0.0° |
C24 | C20 | C17 | H171 | 25.1° | 30.0° |
C24 | C20 | C17 | H172 | 147.7° | 150.0° |
C24 | C20 | C23 | H231 | 176.8° | 179.7° |
C20 | C24 | C25 | H251 | 179.2° | 179.9° |
C22 | C26 | C25 | C24 | 0.5° | 0.3° |
C22 | C26 | C25 | O27 | 179.1° | 179.8° |
C26 | C22 | C23 | H231 | 177.2° | 180.0° |
C22 | C26 | C25 | H251 | 179.5° | 179.7° |
C22 | C26 | O27 | H271 | 180.0° | 90.0° |
C24 | C25 | C26 | H251 | 180.0° | 179.9° |
C24 | C25 | C26 | O27 | 178.6° | 180.0° |
C25 | C26 | C22 | H221 | 178.5° | 180.0° |
C26 | C25 | C24 | H241 | 179.2° | 179.9° |
C25 | C26 | O27 | H271 | 0.9° | 89.8° |
O27 | C26 | C22 | H221 | 2.3° | 0.2° |
O27 | C26 | C25 | H251 | 1.4° | 0.1° |
H021 | C02 | C03 | H031 | 6.8° | 0.0° |
H131 | C13 | C29 | H291 | 170.1° | 180.0° |
H161 | C16 | C17 | H171 | 97.9° | 65.0° |
H161 | C16 | C17 | H172 | 139.5° | 175.0° |
H161 | C16 | N14 | H141 | 16.8° | 145.0° |
H221 | C22 | C23 | H231 | 2.8° | 0.2° |
H241 | C24 | C25 | H251 | 0.8° | 0.0° |
H311 | C31 | C32 | H321 | 6.6° | 0.1° |
H341 | C34 | C35 | H351 | 6.6° | 0.3° |
H381 | C38 | H383 | H382 | 120.0° | 120.0° |