6IV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O08 | C01 | sing | 1.43Å | 1.43Å | |
C09 | C02 | sing | 1.53Å | 1.48Å | |
C09 | O10 | sing | 1.43Å | 1.43Å | |
C01 | C06 | sing | 1.53Å | 1.51Å | |
C01 | C02 | sing | 1.53Å | 1.54Å | |
O07 | C06 | sing | 1.43Å | 1.48Å | |
C06 | C05 | sing | 1.53Å | 1.44Å | |
C02 | O03 | sing | 1.43Å | 1.51Å | |
O03 | C04 | sing | 1.43Å | 1.49Å | |
C05 | O11 | sing | 1.43Å | 1.52Å | |
C05 | C04 | sing | 1.53Å | 1.47Å | |
C04 | O12 | sing | 1.43Å | 1.36Å | |
O12 | C13 | sing | 1.43Å | 1.45Å | |
C13 | C14 | sing | 1.53Å | 1.52Å | |
C24 | C23 | doub | 1.37Å | 1.39Å | Aromatic |
C24 | C25 | sing | 1.41Å | 1.41Å | Aromatic |
C23 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
O29 | C27 | doub | 1.22Å | 1.21Å | |
C14 | C15 | sing | 1.51Å | 1.56Å | |
C16 | C15 | doub | 1.35Å | 1.45Å | Aromatic |
C16 | N19 | sing | 1.36Å | 1.35Å | Aromatic |
C15 | N17 | sing | 1.33Å | 1.36Å | Aromatic |
C25 | C27 | sing | 1.47Å | 1.67Å | |
C25 | C21 | doub | 1.40Å | 1.44Å | Aromatic |
N19 | C20 | sing | 1.40Å | 1.42Å | |
N19 | N18 | sing | 1.40Å | 1.33Å | Aromatic |
C20 | C22 | doub | 1.39Å | 1.42Å | Aromatic |
C27 | N28 | sing | 1.34Å | 1.51Å | |
N17 | N18 | doub | 1.29Å | 1.33Å | Aromatic |
C21 | C22 | sing | 1.36Å | 1.41Å | Aromatic |
C21 | S26 | sing | 1.77Å | 1.70Å | |
N28 | S26 | sing | 1.67Å | 1.65Å | |
S26 | O30 | doub | 1.42Å | 1.47Å | |
S26 | O31 | doub | 1.42Å | 1.46Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.08Å | 1.08Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.09Å | 1.10Å | |
C06 | H061 | sing | 1.09Å | 1.10Å | |
C09 | H091 | sing | 1.09Å | 1.10Å | |
C09 | H092 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
N28 | H1 | sing | 0.97Å | 1.00Å | |
O07 | H071 | sing | 0.97Å | 0.95Å | |
O08 | H081 | sing | 0.97Å | 0.95Å | |
O10 | H101 | sing | 0.97Å | 0.95Å | |
O11 | H111 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O08 | C01 | C06 | 105.7° | 109.5° |
O08 | C01 | C02 | 110.9° | 109.5° |
O08 | C01 | H011 | 109.8° | 109.6° |
C01 | O08 | H081 | 109.5° | 113.9° |
C02 | C09 | O10 | 102.7° | 109.4° |
C09 | C02 | C01 | 109.5° | 109.4° |
C09 | C02 | O03 | 113.0° | 109.5° |
C09 | C02 | H021 | 109.3° | 109.5° |
C02 | C09 | H091 | 111.2° | 109.4° |
C02 | C09 | H092 | 111.1° | 109.5° |
O10 | C09 | H091 | 111.1° | 109.5° |
O10 | C09 | H092 | 111.1° | 109.5° |
C09 | O10 | H101 | 109.5° | 114.0° |
C06 | C01 | C02 | 113.3° | 109.2° |
C01 | C06 | O07 | 103.6° | 109.5° |
C01 | C06 | C05 | 124.7° | 109.0° |
C06 | C01 | H011 | 108.7° | 109.5° |
C01 | C06 | H061 | 106.7° | 109.5° |
C01 | C02 | O03 | 107.6° | 109.4° |
C02 | C01 | H011 | 108.4° | 109.5° |
C01 | C02 | H021 | 108.5° | 109.5° |
O07 | C06 | C05 | 106.1° | 109.6° |
O07 | C06 | H061 | 107.1° | 109.6° |
C06 | O07 | H071 | 109.5° | 114.0° |
C06 | C05 | O11 | 111.4° | 109.5° |
C06 | C05 | C04 | 111.4° | 109.1° |
C06 | C05 | H051 | 107.2° | 109.6° |
C05 | C06 | H061 | 107.6° | 109.6° |
C02 | O03 | C04 | 110.3° | 114.1° |
O03 | C02 | H021 | 108.9° | 109.5° |
O03 | C04 | C05 | 110.8° | 109.4° |
O03 | C04 | O12 | 108.8° | 109.5° |
O03 | C04 | H041 | 108.6° | 109.5° |
O11 | C05 | C04 | 113.3° | 109.5° |
O11 | C05 | H051 | 106.3° | 109.6° |
C05 | O11 | H111 | 109.5° | 114.0° |
C05 | C04 | O12 | 109.2° | 109.5° |
C05 | C04 | H041 | 108.8° | 109.5° |
C04 | C05 | H051 | 106.7° | 109.5° |
C04 | O12 | C13 | 109.1° | 114.0° |
O12 | C04 | H041 | 110.5° | 109.4° |
O12 | C13 | C14 | 109.9° | 109.5° |
O12 | C13 | H131 | 109.4° | 109.5° |
O12 | C13 | H132 | 109.4° | 109.4° |
C13 | C14 | C15 | 112.6° | 109.5° |
C14 | C13 | H131 | 109.4° | 109.5° |
C14 | C13 | H132 | 109.4° | 109.5° |
C13 | C14 | H141 | 108.7° | 109.5° |
C13 | C14 | H142 | 108.7° | 109.5° |
C23 | C24 | C25 | 119.1° | 120.4° |
C24 | C23 | C20 | 118.6° | 120.8° |
C23 | C24 | H241 | 120.4° | 119.8° |
C24 | C23 | H231 | 120.7° | 119.6° |
C24 | C25 | C27 | 127.2° | 129.9° |
C24 | C25 | C21 | 123.3° | 117.6° |
C25 | C24 | H241 | 120.5° | 119.8° |
C23 | C20 | N19 | 116.2° | 120.3° |
C23 | C20 | C22 | 122.8° | 119.4° |
C20 | C23 | H231 | 120.7° | 119.6° |
O29 | C27 | C25 | 120.7° | 121.0° |
O29 | C27 | N28 | 129.7° | 121.0° |
C14 | C15 | C16 | 127.0° | 125.5° |
C14 | C15 | N17 | 128.0° | 125.5° |
C15 | C14 | H141 | 108.7° | 109.4° |
C15 | C14 | H142 | 108.7° | 109.5° |
C15 | C16 | N19 | 106.2° | 106.8° |
C16 | C15 | N17 | 105.0° | 109.0° |
C15 | C16 | H161 | 126.9° | 126.6° |
C16 | N19 | C20 | 122.8° | 126.9° |
C16 | N19 | N18 | 109.2° | 106.3° |
N19 | C16 | H161 | 126.9° | 126.6° |
C15 | N17 | N18 | 109.7° | 110.0° |
C27 | C25 | C21 | 109.5° | 112.5° |
C25 | C27 | N28 | 109.7° | 118.0° |
C25 | C21 | C22 | 117.1° | 122.1° |
C25 | C21 | S26 | 108.6° | 103.8° |
C20 | N19 | N18 | 127.9° | 126.9° |
N19 | C20 | C22 | 121.0° | 120.3° |
N19 | N18 | N17 | 109.9° | 108.0° |
C20 | C22 | C21 | 119.2° | 119.7° |
C20 | C22 | H221 | 120.4° | 120.1° |
C27 | N28 | S26 | 106.8° | 105.9° |
C27 | N28 | H1 | 126.6° | 127.0° |
C22 | C21 | S26 | 134.2° | 134.1° |
C21 | C22 | H221 | 120.4° | 120.2° |
C21 | S26 | N28 | 105.2° | 99.8° |
C21 | S26 | O30 | 108.6° | 107.5° |
C21 | S26 | O31 | 109.5° | 107.5° |
N28 | S26 | O30 | 115.5° | 107.5° |
N28 | S26 | O31 | 104.7° | 107.5° |
S26 | N28 | H1 | 126.6° | 127.1° |
O30 | S26 | O31 | 112.8° | 124.2° |
H131 | C13 | H132 | 109.5° | 109.5° |
H091 | C09 | H092 | 109.5° | 109.5° |
H141 | C14 | H142 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O08 | C01 | C02 | C09 | 18.0° | 57.7° |
O08 | C01 | C06 | C02 | 121.6° | 119.9° |
O08 | C01 | C06 | H011 | 117.9° | 120.2° |
O08 | C01 | C02 | H011 | 120.6° | 120.2° |
O08 | C01 | C06 | O07 | 89.3° | 177.2° |
O08 | C01 | C06 | C05 | 149.8° | 62.9° |
O08 | C01 | C02 | O03 | 105.1° | 62.3° |
O08 | C01 | C02 | H021 | 137.2° | 177.7° |
O08 | C01 | C06 | H061 | 23.5° | 57.0° |
C02 | C09 | O10 | H091 | 118.9° | 119.9° |
C02 | C09 | O10 | H092 | 118.9° | 120.0° |
C09 | C02 | C01 | C06 | 136.6° | 177.6° |
C09 | C02 | C01 | O03 | 123.2° | 120.0° |
C09 | C02 | C01 | H021 | 119.2° | 120.0° |
C09 | C02 | O03 | H021 | 121.6° | 120.1° |
C09 | C02 | O03 | C04 | 178.5° | 178.8° |
C09 | C02 | C01 | H011 | 102.6° | 62.5° |
C02 | C09 | H091 | H092 | 123.2° | 120.0° |
C02 | C09 | O10 | H101 | 180.0° | 180.0° |
O10 | C09 | C02 | C01 | 160.7° | 175.0° |
O10 | C09 | C02 | O03 | 79.4° | 65.1° |
O10 | C09 | C02 | H021 | 42.0° | 55.0° |
O10 | C09 | H091 | H092 | 123.1° | 120.0° |
C06 | C01 | C02 | H011 | 120.8° | 119.9° |
C01 | C06 | O07 | C05 | 132.8° | 119.6° |
C01 | C06 | O07 | H061 | 112.6° | 120.2° |
C01 | C06 | C05 | H061 | 125.9° | 119.9° |
C06 | C01 | C02 | O03 | 13.5° | 57.6° |
C01 | C06 | C05 | O11 | 107.0° | 176.9° |
C01 | C06 | C05 | C04 | 20.7° | 57.0° |
C06 | C01 | C02 | H021 | 104.2° | 62.4° |
C01 | C06 | C05 | H051 | 137.1° | 63.0° |
C01 | C06 | O07 | H071 | 180.0° | 180.0° |
C06 | C01 | O08 | H081 | 180.0° | 60.0° |
C02 | C01 | C06 | O07 | 149.1° | 62.9° |
C02 | C01 | C06 | C05 | 28.2° | 57.0° |
C01 | C02 | O03 | H021 | 117.4° | 120.0° |
C01 | C02 | O03 | C04 | 60.5° | 61.2° |
C02 | C01 | C06 | H061 | 98.1° | 176.9° |
C01 | C02 | C09 | H091 | 80.4° | 65.1° |
C01 | C02 | C09 | H092 | 41.8° | 55.0° |
C02 | C01 | O08 | H081 | 56.9° | 179.6° |
O07 | C06 | C05 | H061 | 114.3° | 120.3° |
O07 | C06 | C05 | O11 | 12.8° | 57.0° |
O07 | C06 | C05 | C04 | 140.4° | 62.9° |
O07 | C06 | C01 | H011 | 28.6° | 57.0° |
O07 | C06 | C05 | H051 | 103.2° | 177.2° |
C06 | C05 | C04 | O03 | 27.6° | 57.7° |
C06 | C05 | O11 | C04 | 126.6° | 119.6° |
C06 | C05 | O11 | H051 | 116.5° | 120.2° |
C06 | C05 | C04 | H051 | 116.7° | 120.0° |
C06 | C05 | C04 | O12 | 147.5° | 177.6° |
C05 | C06 | C01 | H011 | 92.3° | 176.9° |
C06 | C05 | C04 | H041 | 91.8° | 62.4° |
C05 | C06 | O07 | H071 | 47.2° | 60.4° |
C06 | C05 | O11 | H111 | 180.0° | 179.7° |
C02 | O03 | C04 | C05 | 71.2° | 61.2° |
C02 | O03 | C04 | O12 | 168.7° | 178.8° |
O03 | C02 | C01 | H011 | 134.2° | 177.5° |
C02 | O03 | C04 | H041 | 48.3° | 58.8° |
O03 | C02 | C09 | H091 | 39.5° | 54.9° |
O03 | C02 | C09 | H092 | 161.7° | 174.9° |
O03 | C04 | C05 | O11 | 154.2° | 177.5° |
O03 | C04 | C05 | O12 | 119.9° | 119.9° |
O03 | C04 | C05 | H041 | 119.4° | 120.1° |
O03 | C04 | O12 | H041 | 119.2° | 120.0° |
O03 | C04 | O12 | C13 | 75.0° | 70.1° |
C04 | O03 | C02 | H021 | 56.9° | 58.8° |
O03 | C04 | C05 | H051 | 89.1° | 62.3° |
O11 | C05 | C04 | H051 | 116.7° | 120.2° |
O11 | C05 | C04 | O12 | 85.9° | 62.5° |
O11 | C05 | C04 | H041 | 34.8° | 57.5° |
O11 | C05 | C06 | H061 | 127.1° | 63.3° |
C05 | C04 | O12 | H041 | 119.7° | 120.1° |
C05 | C04 | O12 | C13 | 163.9° | 170.0° |
C04 | C05 | C06 | H061 | 105.3° | 176.9° |
C04 | C05 | O11 | H111 | 53.4° | 60.0° |
C04 | O12 | C13 | C14 | 132.1° | 180.0° |
C04 | O12 | C13 | H131 | 107.9° | 59.9° |
C04 | O12 | C13 | H132 | 12.0° | 60.0° |
O12 | C04 | C05 | H051 | 30.7° | 57.6° |
O12 | C13 | C14 | H131 | 120.0° | 120.0° |
O12 | C13 | C14 | H132 | 120.1° | 120.0° |
O12 | C13 | C14 | C15 | 52.1° | 180.0° |
O12 | C13 | H131 | H132 | 119.8° | 119.9° |
C13 | O12 | C04 | H041 | 44.2° | 50.0° |
O12 | C13 | C14 | H141 | 68.4° | 60.0° |
O12 | C13 | C14 | H142 | 172.5° | 60.0° |
C13 | C14 | C15 | H141 | 120.5° | 120.0° |
C13 | C14 | C15 | H142 | 120.4° | 120.0° |
C13 | C14 | C15 | C16 | 103.6° | 125.3° |
C13 | C14 | C15 | N17 | 76.9° | 55.0° |
C14 | C13 | H131 | H132 | 119.8° | 120.0° |
C13 | C14 | H141 | H142 | 118.6° | 120.0° |
C23 | C24 | C25 | H241 | 180.0° | 180.0° |
C24 | C23 | C20 | H231 | 180.0° | 179.9° |
C23 | C24 | C25 | C27 | 179.9° | 180.0° |
C23 | C24 | C25 | C21 | 1.2° | 0.1° |
C24 | C23 | C20 | N19 | 179.6° | 179.7° |
C24 | C23 | C20 | C22 | 0.2° | 0.1° |
C25 | C24 | C23 | C20 | 0.9° | 0.1° |
C24 | C25 | C27 | O29 | 3.1° | 0.1° |
C24 | C25 | C27 | C21 | 179.0° | 180.0° |
C24 | C25 | C27 | N28 | 177.5° | 180.0° |
C24 | C25 | C21 | C22 | 0.8° | 0.0° |
C24 | C25 | C21 | S26 | 179.4° | 180.0° |
C25 | C24 | C23 | H231 | 179.1° | 180.0° |
C23 | C20 | N19 | C16 | 34.6° | 0.2° |
C23 | C20 | N19 | C22 | 179.4° | 179.8° |
C23 | C20 | N19 | N18 | 147.1° | 179.4° |
C23 | C20 | C22 | C21 | 0.1° | 0.0° |
C23 | C20 | C22 | H221 | 179.9° | 179.9° |
C20 | C23 | C24 | H241 | 179.1° | 179.9° |
O29 | C27 | C25 | N28 | 179.4° | 180.0° |
O29 | C27 | C25 | C21 | 176.0° | 179.9° |
O29 | C27 | N28 | S26 | 175.6° | 179.9° |
O29 | C27 | N28 | H1 | 4.4° | 0.0° |
C14 | C15 | C16 | N17 | 179.7° | 179.7° |
C14 | C15 | C16 | N19 | 179.6° | 179.7° |
C14 | C15 | N17 | N18 | 180.0° | 180.0° |
C15 | C14 | C13 | H131 | 172.1° | 60.0° |
C15 | C14 | C13 | H132 | 68.0° | 60.0° |
C15 | C14 | H141 | H142 | 118.6° | 120.0° |
C14 | C15 | C16 | H161 | 0.4° | 0.3° |
C15 | C16 | N19 | H161 | 180.0° | 180.0° |
C15 | C16 | N19 | C20 | 179.5° | 179.9° |
C15 | C16 | N19 | N18 | 0.9° | 0.2° |
C16 | C15 | N17 | N18 | 0.3° | 0.3° |
C16 | C15 | C14 | H141 | 16.9° | 5.3° |
C16 | C15 | C14 | H142 | 136.0° | 114.7° |
N19 | C16 | C15 | N17 | 0.8° | 0.0° |
C16 | N19 | C20 | N18 | 178.3° | 179.6° |
C16 | N19 | C20 | C22 | 144.8° | 180.0° |
C16 | N19 | N18 | N17 | 0.8° | 0.4° |
C15 | N17 | N18 | N19 | 0.3° | 0.4° |
N17 | C15 | C14 | H141 | 162.7° | 175.0° |
N17 | C15 | C14 | H142 | 43.6° | 65.0° |
N17 | C15 | C16 | H161 | 179.3° | 180.0° |
C27 | C25 | C21 | C22 | 179.9° | 180.0° |
C27 | C25 | C21 | S26 | 1.5° | 0.0° |
C25 | C27 | N28 | S26 | 3.7° | 0.0° |
C27 | C25 | C24 | H241 | 0.1° | 0.0° |
C25 | C27 | N28 | H1 | 176.3° | 179.9° |
C25 | C21 | C22 | C20 | 0.2° | 0.0° |
C21 | C25 | C27 | N28 | 3.4° | 0.0° |
C25 | C21 | C22 | S26 | 178.2° | 180.0° |
C25 | C21 | S26 | N28 | 0.7° | 0.0° |
C25 | C21 | S26 | O30 | 123.6° | 112.0° |
C25 | C21 | S26 | O31 | 112.8° | 112.0° |
C25 | C21 | C22 | H221 | 179.8° | 180.0° |
C21 | C25 | C24 | H241 | 178.8° | 180.0° |
C20 | N19 | N18 | N17 | 179.3° | 179.9° |
N19 | C20 | C22 | C21 | 179.2° | 179.8° |
N19 | C20 | C22 | H221 | 0.8° | 0.2° |
C20 | N19 | C16 | H161 | 0.5° | 0.1° |
N19 | C20 | C23 | H231 | 0.3° | 0.2° |
N18 | N19 | C20 | C22 | 33.5° | 0.4° |
N18 | N19 | C16 | H161 | 179.1° | 179.7° |
C20 | C22 | C21 | H221 | 180.0° | 180.0° |
C20 | C22 | C21 | S26 | 178.3° | 180.0° |
C22 | C20 | C23 | H231 | 179.7° | 180.0° |
C27 | N28 | S26 | C21 | 2.8° | 0.0° |
C27 | N28 | S26 | H1 | 180.0° | 179.9° |
C27 | N28 | S26 | O30 | 117.0° | 112.0° |
C27 | N28 | S26 | O31 | 118.2° | 112.1° |
C22 | C21 | S26 | N28 | 177.6° | 180.0° |
C22 | C21 | S26 | O30 | 58.2° | 68.0° |
C22 | C21 | S26 | O31 | 65.5° | 67.9° |
C21 | S26 | N28 | O30 | 119.8° | 112.0° |
C21 | S26 | N28 | O31 | 115.4° | 112.1° |
C21 | S26 | O30 | O31 | 121.6° | 126.7° |
S26 | C21 | C22 | H221 | 1.7° | 0.0° |
C21 | S26 | N28 | H1 | 177.2° | 179.9° |
N28 | S26 | O30 | O31 | 120.4° | 126.6° |
O30 | S26 | N28 | H1 | 63.0° | 67.9° |
O31 | S26 | N28 | H1 | 61.8° | 68.0° |
H131 | C13 | C14 | H141 | 51.7° | 60.0° |
H131 | C13 | C14 | H142 | 67.4° | 180.0° |
H132 | C13 | C14 | H141 | 171.6° | NaN° |
H132 | C13 | C14 | H142 | 52.5° | 60.0° |
H241 | C24 | C23 | H231 | 0.9° | 0.0° |
H011 | C01 | C02 | H021 | 16.6° | 57.5° |
H011 | C01 | C06 | H061 | 141.4° | 63.2° |
H011 | C01 | O08 | H081 | 62.9° | 60.2° |
H021 | C02 | C09 | H091 | 160.9° | 174.9° |
H021 | C02 | C09 | H092 | 76.9° | 65.0° |
H041 | C04 | C05 | H051 | 151.5° | 177.6° |
H051 | C05 | C06 | H061 | 11.2° | 56.9° |
H051 | C05 | O11 | H111 | 63.5° | 60.1° |
H061 | C06 | O07 | H071 | 67.5° | 59.8° |
H091 | C09 | O10 | H101 | 61.1° | 60.0° |
H092 | C09 | O10 | H101 | 61.1° | 60.0° |