CI1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O32 | S30 | doub | 1.42Å | 1.43Å | |
S30 | O31 | doub | 1.42Å | 1.44Å | |
S30 | CP | sing | 1.81Å | 1.68Å | |
S30 | NJ | sing | 1.66Å | 1.54Å | |
CP | CGB | sing | 1.51Å | 1.52Å | |
CGB | CD2 | sing | 1.38Å | 1.39Å | Aromatic |
CGB | CD1 | doub | 1.38Å | 1.40Å | Aromatic |
CD2 | CE2 | doub | 1.38Å | 1.39Å | Aromatic |
CE2 | CZ | sing | 1.38Å | 1.40Å | Aromatic |
CZ | CE1 | doub | 1.38Å | 1.39Å | Aromatic |
CE1 | CD1 | sing | 1.38Å | 1.40Å | Aromatic |
NJ | CI | sing | 1.47Å | 1.48Å | |
NJ | CH | sing | 1.47Å | 1.47Å | |
CI | CK | sing | 1.53Å | 1.52Å | |
CK | CG | sing | 1.53Å | 1.52Å | |
CG | CF | sing | 1.53Å | 1.53Å | |
CH | CF | sing | 1.53Å | 1.53Å | |
CF | CB | sing | 1.51Å | 1.52Å | |
CF | CO | sing | 1.53Å | 1.54Å | |
CB | O13 | doub | 1.21Å | 1.23Å | |
CB | CM | sing | 1.42Å | 1.48Å | |
CM | CA | doub | 1.36Å | 1.34Å | |
CA | O14 | sing | 1.35Å | 1.32Å | |
CA | CE | sing | 1.48Å | 1.47Å | |
CE | OAN | sing | 1.35Å | 1.25Å | |
CE | OAO | doub | 1.21Å | 1.24Å | |
CO | CGA | sing | 1.51Å | 1.51Å | |
CGA | CDB | sing | 1.38Å | 1.40Å | Aromatic |
CGA | CDA | doub | 1.38Å | 1.39Å | Aromatic |
CDB | CEB | doub | 1.38Å | 1.39Å | Aromatic |
CEB | CZB | sing | 1.38Å | 1.39Å | Aromatic |
CDA | CEA | sing | 1.38Å | 1.39Å | Aromatic |
CEA | CZB | doub | 1.38Å | 1.39Å | Aromatic |
CZB | CL | sing | 1.74Å | 1.79Å | |
CP | HP1C | sing | 1.09Å | 1.10Å | |
CP | HP2C | sing | 1.09Å | 1.10Å | |
CD2 | HD2 | sing | 1.08Å | 1.08Å | |
CD1 | HD1 | sing | 1.08Å | 1.08Å | |
CE2 | HE2 | sing | 1.08Å | 1.08Å | |
CZ | HZ | sing | 1.08Å | 1.08Å | |
CE1 | HE1 | sing | 1.08Å | 1.08Å | |
CI | HI1C | sing | 1.09Å | 1.10Å | |
CI | HI2C | sing | 1.09Å | 1.10Å | |
CH | HH1C | sing | 1.09Å | 1.10Å | |
CH | HH2C | sing | 1.09Å | 1.10Å | |
CK | HK1C | sing | 1.09Å | 1.10Å | |
CK | HK2C | sing | 1.09Å | 1.10Å | |
CG | HG1C | sing | 1.09Å | 1.10Å | |
CG | HG2C | sing | 1.09Å | 1.10Å | |
CO | HO1C | sing | 1.09Å | 1.10Å | |
CO | HO2C | sing | 1.09Å | 1.10Å | |
CM | HM | sing | 1.08Å | 1.08Å | |
O14 | H14 | sing | 0.97Å | 0.95Å | |
OAN | HAN | sing | 0.97Å | 0.95Å | |
CDB | HDB | sing | 1.08Å | 1.08Å | |
CDA | HDA | sing | 1.08Å | 1.08Å | |
CEB | HEB | sing | 1.08Å | 1.08Å | |
CEA | HEA | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O32 | S30 | O31 | 107.3° | 121.0° |
O32 | S30 | CP | 108.5° | 110.5° |
O32 | S30 | NJ | 109.6° | 104.3° |
O31 | S30 | CP | 109.2° | 110.5° |
O31 | S30 | NJ | 110.7° | 104.3° |
CP | S30 | NJ | 111.5° | 104.4° |
S30 | CP | CGB | 112.4° | 109.5° |
S30 | CP | HP1C | 108.7° | 109.5° |
S30 | CP | HP2C | 108.7° | 109.5° |
S30 | NJ | CI | 118.4° | 120.7° |
S30 | NJ | CH | 119.1° | 120.6° |
CP | CGB | CD2 | 119.6° | 120.0° |
CP | CGB | CD1 | 120.9° | 120.1° |
CGB | CP | HP1C | 108.7° | 109.5° |
CGB | CP | HP2C | 108.7° | 109.4° |
CD2 | CGB | CD1 | 119.5° | 119.9° |
CGB | CD2 | CE2 | 120.3° | 120.0° |
CGB | CD2 | HD2 | 119.9° | 120.0° |
CGB | CD1 | CE1 | 120.4° | 120.1° |
CGB | CD1 | HD1 | 119.8° | 120.0° |
CD2 | CE2 | CZ | 120.0° | 120.0° |
CE2 | CD2 | HD2 | 119.8° | 120.0° |
CD2 | CE2 | HE2 | 120.0° | 120.0° |
CE2 | CZ | CE1 | 120.0° | 120.0° |
CZ | CE2 | HE2 | 120.0° | 120.0° |
CE2 | CZ | HZ | 120.0° | 119.9° |
CZ | CE1 | CD1 | 119.8° | 120.0° |
CE1 | CZ | HZ | 120.0° | 120.0° |
CZ | CE1 | HE1 | 120.1° | 120.0° |
CE1 | CD1 | HD1 | 119.8° | 120.0° |
CD1 | CE1 | HE1 | 120.1° | 120.1° |
CI | NJ | CH | 122.5° | 118.7° |
NJ | CI | CK | 110.5° | 108.8° |
NJ | CI | HI1C | 109.2° | 109.6° |
NJ | CI | HI2C | 109.2° | 109.6° |
NJ | CH | CF | 113.8° | 109.0° |
NJ | CH | HH1C | 108.4° | 109.6° |
NJ | CH | HH2C | 108.4° | 109.6° |
CI | CK | CG | 108.4° | 109.3° |
CK | CI | HI1C | 109.2° | 109.6° |
CK | CI | HI2C | 109.2° | 109.5° |
CI | CK | HK1C | 109.7° | 109.5° |
CI | CK | HK2C | 109.7° | 109.5° |
CK | CG | CF | 110.5° | 109.6° |
CG | CK | HK1C | 109.7° | 109.5° |
CG | CK | HK2C | 109.8° | 109.5° |
CK | CG | HG1C | 109.2° | 109.5° |
CK | CG | HG2C | 109.2° | 109.5° |
CG | CF | CH | 107.1° | 109.4° |
CG | CF | CB | 111.5° | 109.5° |
CG | CF | CO | 113.6° | 109.5° |
CF | CG | HG1C | 109.2° | 109.4° |
CF | CG | HG2C | 109.3° | 109.5° |
CH | CF | CB | 111.4° | 109.3° |
CH | CF | CO | 109.4° | 109.6° |
CF | CH | HH1C | 108.4° | 109.5° |
CF | CH | HH2C | 108.4° | 109.4° |
CB | CF | CO | 103.8° | 109.5° |
CF | CB | O13 | 121.2° | 120.0° |
CF | CB | CM | 116.3° | 120.0° |
CF | CO | CGA | 113.8° | 109.5° |
CF | CO | HO1C | 108.4° | 109.5° |
CF | CO | HO2C | 108.4° | 109.4° |
O13 | CB | CM | 122.4° | 120.0° |
CB | CM | CA | 126.3° | 120.0° |
CB | CM | HM | 116.9° | 120.0° |
CM | CA | O14 | 122.1° | 120.0° |
CM | CA | CE | 117.1° | 120.0° |
CA | CM | HM | 116.9° | 120.0° |
O14 | CA | CE | 120.7° | 120.0° |
CA | O14 | H14 | 109.5° | 114.0° |
CA | CE | OAN | 117.7° | 120.0° |
CA | CE | OAO | 121.8° | 120.0° |
OAN | CE | OAO | 120.4° | 120.0° |
CE | OAN | HAN | 109.5° | 117.0° |
CO | CGA | CDB | 120.3° | 120.0° |
CO | CGA | CDA | 119.4° | 120.0° |
CGA | CO | HO1C | 108.4° | 109.5° |
CGA | CO | HO2C | 108.4° | 109.5° |
CDB | CGA | CDA | 120.3° | 120.1° |
CGA | CDB | CEB | 120.0° | 120.0° |
CGA | CDB | HDB | 120.0° | 120.0° |
CGA | CDA | CEA | 119.4° | 120.0° |
CGA | CDA | HDA | 120.3° | 120.0° |
CDB | CEB | CZB | 119.6° | 120.0° |
CEB | CDB | HDB | 120.0° | 120.0° |
CDB | CEB | HEB | 120.2° | 120.0° |
CEB | CZB | CEA | 120.4° | 120.0° |
CEB | CZB | CL | 120.3° | 120.0° |
CZB | CEB | HEB | 120.2° | 120.0° |
CDA | CEA | CZB | 120.2° | 120.0° |
CEA | CDA | HDA | 120.3° | 120.0° |
CDA | CEA | HEA | 119.9° | 120.0° |
CEA | CZB | CL | 119.4° | 120.1° |
CZB | CEA | HEA | 119.9° | 120.0° |
HP1C | CP | HP2C | 109.5° | 109.5° |
HI1C | CI | HI2C | 109.5° | 109.7° |
HH1C | CH | HH2C | 109.5° | 109.7° |
HK1C | CK | HK2C | 109.5° | 109.5° |
HG1C | CG | HG2C | 109.4° | 109.4° |
HO1C | CO | HO2C | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O32 | S30 | O31 | CP | 117.4° | 131.5° |
O32 | S30 | O31 | NJ | 119.5° | 116.8° |
O32 | S30 | CP | NJ | 120.8° | 111.6° |
O32 | S30 | CP | CGB | 171.6° | 68.4° |
O32 | S30 | NJ | CI | 22.9° | 26.0° |
O32 | S30 | NJ | CH | 159.5° | 153.6° |
O32 | S30 | CP | HP1C | 51.2° | 51.7° |
O32 | S30 | CP | HP2C | 67.9° | 171.6° |
O31 | S30 | CP | NJ | 122.6° | 111.7° |
O31 | S30 | CP | CGB | 54.9° | 68.3° |
O31 | S30 | NJ | CI | 141.1° | 153.9° |
O31 | S30 | NJ | CH | 41.3° | 25.7° |
O31 | S30 | CP | HP1C | 65.5° | 171.6° |
O31 | S30 | CP | HP2C | 175.4° | 51.6° |
S30 | CP | CGB | HP1C | 120.5° | 120.1° |
S30 | CP | CGB | HP2C | 120.4° | 120.0° |
S30 | CP | CGB | CD2 | 101.2° | 90.0° |
S30 | CP | CGB | CD1 | 79.1° | 90.2° |
CP | S30 | NJ | CI | 97.2° | 90.0° |
CP | S30 | NJ | CH | 80.4° | 90.3° |
S30 | CP | HP1C | HP2C | 118.6° | 120.0° |
NJ | S30 | CP | CGB | 67.6° | 180.0° |
S30 | NJ | CI | CH | 177.5° | 179.7° |
S30 | NJ | CI | CK | 144.6° | 126.3° |
S30 | NJ | CH | CF | 146.6° | 126.4° |
NJ | S30 | CP | HP1C | 171.9° | 60.0° |
NJ | S30 | CP | HP2C | 52.8° | 60.0° |
S30 | NJ | CI | HI1C | 95.3° | 113.9° |
S30 | NJ | CI | HI2C | 24.4° | 6.6° |
S30 | NJ | CH | HH1C | 25.9° | 6.5° |
S30 | NJ | CH | HH2C | 92.8° | 113.9° |
CP | CGB | CD2 | CD1 | 179.6° | 179.7° |
CP | CGB | CD2 | CE2 | 179.6° | 180.0° |
CP | CGB | CD1 | CE1 | 180.0° | 179.8° |
CGB | CP | HP1C | HP2C | 118.6° | 119.9° |
CP | CGB | CD2 | HD2 | 0.4° | 0.0° |
CP | CGB | CD1 | HD1 | 0.0° | 0.0° |
CGB | CD2 | CE2 | HD2 | 180.0° | 180.0° |
CGB | CD2 | CE2 | CZ | 0.6° | 0.1° |
CD2 | CGB | CD1 | CE1 | 0.3° | 0.5° |
CD2 | CGB | CP | HP1C | 138.3° | 30.0° |
CD2 | CGB | CP | HP2C | 19.2° | 150.0° |
CD2 | CGB | CD1 | HD1 | 179.7° | 179.8° |
CGB | CD2 | CE2 | HE2 | 179.4° | 179.9° |
CD1 | CGB | CD2 | CE2 | 0.8° | 0.3° |
CGB | CD1 | CE1 | CZ | 0.2° | 0.5° |
CGB | CD1 | CE1 | HD1 | 180.0° | 179.7° |
CD1 | CGB | CP | HP1C | 41.4° | 149.7° |
CD1 | CGB | CP | HP2C | 160.4° | 29.7° |
CD1 | CGB | CD2 | HD2 | 179.2° | 179.7° |
CGB | CD1 | CE1 | HE1 | 179.8° | 179.7° |
CD2 | CE2 | CZ | HE2 | 180.0° | 180.0° |
CD2 | CE2 | CZ | CE1 | 0.1° | 0.0° |
CD2 | CE2 | CZ | HZ | 179.9° | 179.9° |
CE2 | CZ | CE1 | HZ | 180.0° | 179.9° |
CE2 | CZ | CE1 | CD1 | 0.4° | 0.2° |
CZ | CE2 | CD2 | HD2 | 179.3° | 180.0° |
CE2 | CZ | CE1 | HE1 | 179.6° | 180.0° |
CZ | CE1 | CD1 | HE1 | 180.0° | 179.8° |
CZ | CE1 | CD1 | HD1 | 179.8° | 179.8° |
CE1 | CZ | CE2 | HE2 | 180.0° | 180.0° |
CD1 | CE1 | CZ | HZ | 179.6° | 179.8° |
NJ | CI | CK | HI1C | 120.2° | 119.8° |
NJ | CI | CK | HI2C | 120.2° | 119.8° |
NJ | CI | CK | CG | 50.8° | 54.6° |
CI | NJ | CH | CF | 36.0° | 53.3° |
NJ | CI | HI1C | HI2C | 119.5° | 120.3° |
CI | NJ | CH | HH1C | 156.6° | 173.1° |
CI | NJ | CH | HH2C | 84.7° | 66.5° |
NJ | CI | CK | HK1C | 170.6° | 174.6° |
NJ | CI | CK | HK2C | 69.0° | 65.3° |
CH | NJ | CI | CK | 38.0° | 53.3° |
NJ | CH | CF | CG | 45.3° | 54.4° |
NJ | CH | CF | HH1C | 120.6° | 119.9° |
NJ | CH | CF | HH2C | 120.6° | 119.8° |
NJ | CH | CF | CB | 76.9° | 65.5° |
NJ | CH | CF | CO | 168.9° | 174.5° |
CH | NJ | CI | HI1C | 82.2° | 66.5° |
CH | NJ | CI | HI2C | 158.1° | 173.1° |
NJ | CH | HH1C | HH2C | 118.0° | 120.3° |
CI | CK | CG | HK1C | 119.8° | 120.0° |
CI | CK | CG | HK2C | 119.8° | 119.9° |
CI | CK | CG | CF | 67.5° | 61.3° |
CK | CI | HI1C | HI2C | 119.5° | 120.3° |
CI | CK | HK1C | HK2C | 120.5° | 120.1° |
CI | CK | CG | HG1C | 52.7° | 58.6° |
CI | CK | CG | HG2C | 172.3° | 178.6° |
CK | CG | CF | HG1C | 120.2° | 120.0° |
CK | CG | CF | HG2C | 120.2° | 120.1° |
CK | CG | CF | CH | 63.2° | 61.2° |
CK | CG | CF | CB | 58.9° | 58.6° |
CK | CG | CF | CO | 175.8° | 178.7° |
CG | CK | CI | HI1C | 69.4° | 65.2° |
CG | CK | CI | HI2C | 171.0° | 174.4° |
CG | CK | HK1C | HK2C | 120.5° | 120.1° |
CK | CG | HG1C | HG2C | 119.5° | 120.0° |
CG | CF | CH | CB | 122.2° | 119.9° |
CG | CF | CH | CO | 123.6° | 120.1° |
CG | CF | CB | CO | 122.7° | 120.1° |
CG | CF | CB | O13 | 137.0° | 125.8° |
CG | CF | CB | CM | 45.4° | 54.2° |
CG | CF | CO | CGA | 42.7° | 177.3° |
CG | CF | CH | HH1C | 165.9° | 174.3° |
CG | CF | CH | HH2C | 75.3° | 65.4° |
CF | CG | CK | HK1C | 172.7° | 178.7° |
CF | CG | CK | HK2C | 52.4° | 58.6° |
CF | CG | HG1C | HG2C | 119.6° | 119.9° |
CG | CF | CO | HO1C | 78.0° | 57.3° |
CG | CF | CO | HO2C | 163.3° | 62.7° |
CH | CF | CB | CO | 117.6° | 120.1° |
CH | CF | CB | O13 | 17.3° | 6.0° |
CH | CF | CB | CM | 165.1° | 174.0° |
CH | CF | CO | CGA | 77.0° | 57.3° |
CF | CH | HH1C | HH2C | 118.0° | 120.1° |
CH | CF | CG | HG1C | 56.9° | 58.8° |
CH | CF | CG | HG2C | 176.6° | 178.7° |
CH | CF | CO | HO1C | 162.3° | 62.7° |
CH | CF | CO | HO2C | 43.6° | 177.3° |
CF | CB | O13 | CM | 177.5° | 180.0° |
CF | CB | CM | CA | 162.7° | 175.0° |
CB | CF | CO | CGA | 164.0° | 62.6° |
CB | CF | CH | HH1C | 43.7° | 54.4° |
CB | CF | CH | HH2C | 162.4° | 174.7° |
CB | CF | CG | HG1C | 179.1° | 178.6° |
CB | CF | CG | HG2C | 61.3° | 61.5° |
CB | CF | CO | HO1C | 43.3° | 177.4° |
CB | CF | CO | HO2C | 75.4° | 57.4° |
CF | CB | CM | HM | 17.3° | 5.0° |
CO | CF | CB | O13 | 100.3° | 114.1° |
CO | CF | CB | CM | 77.3° | 65.9° |
CF | CO | CGA | HO1C | 120.6° | 120.0° |
CF | CO | CGA | HO2C | 120.7° | 120.0° |
CF | CO | CGA | CDB | 81.1° | 93.3° |
CF | CO | CGA | CDA | 99.3° | 87.1° |
CO | CF | CH | HH1C | 70.5° | 65.7° |
CO | CF | CH | HH2C | 48.3° | 54.6° |
CO | CF | CG | HG1C | 64.1° | 61.3° |
CO | CF | CG | HG2C | 55.6° | 58.6° |
CF | CO | HO1C | HO2C | 118.1° | 120.0° |
O13 | CB | CM | CA | 14.8° | 5.0° |
O13 | CB | CM | HM | 165.1° | 175.0° |
CB | CM | CA | HM | 180.0° | 180.0° |
CB | CM | CA | O14 | 4.3° | 0.0° |
CB | CM | CA | CE | 177.7° | 180.0° |
CM | CA | O14 | CE | 178.0° | 180.0° |
CM | CA | CE | OAN | 14.2° | 180.0° |
CM | CA | CE | OAO | 169.4° | 0.1° |
CM | CA | O14 | H14 | 1.9° | 180.0° |
O14 | CA | CE | OAN | 163.9° | 0.0° |
O14 | CA | CE | OAO | 12.5° | 180.0° |
O14 | CA | CM | HM | 175.7° | 180.0° |
CA | CE | OAN | OAO | 176.5° | 179.9° |
CE | CA | CM | HM | 2.3° | 0.0° |
CE | CA | O14 | H14 | 176.0° | 0.0° |
CA | CE | OAN | HAN | 176.5° | 179.9° |
OAO | CE | OAN | HAN | 0.0° | 0.0° |
CO | CGA | CDB | CDA | 179.5° | 179.7° |
CO | CGA | CDB | CEB | 179.8° | 180.0° |
CO | CGA | CDA | CEA | 179.8° | 180.0° |
CGA | CO | HO1C | HO2C | 118.0° | 120.1° |
CO | CGA | CDB | HDB | 0.2° | 0.1° |
CO | CGA | CDA | HDA | 0.2° | 0.0° |
CGA | CDB | CEB | HDB | 180.0° | 179.9° |
CGA | CDB | CEB | CZB | 0.6° | 0.1° |
CDB | CGA | CDA | CEA | 0.3° | 0.3° |
CDB | CGA | CO | HO1C | 39.5° | 26.7° |
CDB | CGA | CO | HO2C | 158.2° | 146.8° |
CDB | CGA | CDA | HDA | 179.7° | 179.7° |
CGA | CDB | CEB | HEB | 179.4° | 180.0° |
CDA | CGA | CDB | CEB | 0.7° | 0.3° |
CGA | CDA | CEA | HDA | 180.0° | 179.9° |
CGA | CDA | CEA | CZB | 0.1° | 0.0° |
CDA | CGA | CO | HO1C | 140.0° | 153.0° |
CDA | CGA | CO | HO2C | 21.3° | 32.9° |
CDA | CGA | CDB | HDB | 179.3° | 179.8° |
CGA | CDA | CEA | HEA | 179.9° | 180.0° |
CDB | CEB | CZB | HEB | 180.0° | 179.9° |
CDB | CEB | CZB | CEA | 0.2° | 0.2° |
CDB | CEB | CZB | CL | 179.5° | 180.0° |
CEB | CZB | CEA | CDA | 0.1° | 0.2° |
CEB | CZB | CEA | CL | 179.7° | 179.8° |
CZB | CEB | CDB | HDB | 179.4° | 180.0° |
CEB | CZB | CEA | HEA | 179.9° | 179.7° |
CDA | CEA | CZB | HEA | 180.0° | 180.0° |
CDA | CEA | CZB | CL | 179.8° | 180.0° |
CZB | CEA | CDA | HDA | 179.9° | 179.9° |
CEA | CZB | CEB | HEB | 179.8° | 179.7° |
CL | CZB | CEB | HEB | 0.5° | 0.0° |
CL | CZB | CEA | HEA | 0.1° | 0.0° |
HD2 | CD2 | CE2 | HE2 | 0.6° | 0.0° |
HD1 | CD1 | CE1 | HE1 | 0.2° | 0.0° |
HE2 | CE2 | CZ | HZ | 0.0° | 0.0° |
HZ | CZ | CE1 | HE1 | 0.4° | 0.1° |
HI1C | CI | CK | HK1C | 50.4° | 54.8° |
HI1C | CI | CK | HK2C | 170.8° | 174.9° |
HI2C | CI | CK | HK1C | 69.2° | 65.6° |
HI2C | CI | CK | HK2C | 51.1° | 54.5° |
HK1C | CK | CG | HG1C | 67.1° | 61.3° |
HK1C | CK | CG | HG2C | 52.5° | 58.6° |
HK2C | CK | CG | HG1C | 172.5° | 178.6° |
HK2C | CK | CG | HG2C | 67.8° | 61.5° |
HDB | CDB | CEB | HEB | 0.6° | 0.1° |
HDA | CDA | CEA | HEA | 0.1° | 0.0° |