C1E
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OA3 | CA2 | sing | 1.36Å | 1.33Å | |
CLA1 | CA3 | sing | 1.74Å | 1.77Å | |
CA2 | CA1 | sing | 1.47Å | 1.45Å | |
CA2 | CA3 | doub | 1.36Å | 1.34Å | |
OA1 | CA1 | doub | 1.21Å | 1.24Å | |
CA1 | OA2 | sing | 1.35Å | 1.25Å | |
CA3 | CA4 | sing | 1.41Å | 1.47Å | |
CA4 | CA5 | doub | 1.36Å | 1.35Å | |
CA5 | CA6 | sing | 1.46Å | 1.47Å | |
CA6 | OA4 | doub | 1.22Å | 1.23Å | |
CA6 | CB1 | sing | 1.48Å | 1.51Å | |
CB1 | CB2 | doub | 1.40Å | 1.40Å | Aromatic |
CB1 | CB6 | sing | 1.40Å | 1.40Å | Aromatic |
CB2 | CB3 | sing | 1.38Å | 1.40Å | Aromatic |
CB6 | CB5 | doub | 1.38Å | 1.40Å | Aromatic |
CB3 | CB4 | doub | 1.38Å | 1.39Å | Aromatic |
CB5 | CB4 | sing | 1.38Å | 1.40Å | Aromatic |
CA5 | HA5 | sing | 1.08Å | 1.08Å | |
CA4 | HA4 | sing | 1.08Å | 1.08Å | |
OA3 | HOA3 | sing | 0.97Å | 0.95Å | |
OA2 | HOA2 | sing | 0.97Å | 0.95Å | |
CB2 | HB2 | sing | 1.08Å | 1.08Å | |
CB3 | HB3 | sing | 1.08Å | 1.08Å | |
CB4 | HB4 | sing | 1.08Å | 1.08Å | |
CB5 | HB5 | sing | 1.08Å | 1.08Å | |
CB6 | HB6 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OA3 | CA2 | CA1 | 117.2° | 119.9° |
OA3 | CA2 | CA3 | 120.3° | 120.1° |
CA2 | OA3 | HOA3 | 109.5° | 114.0° |
CLA1 | CA3 | CA2 | 118.3° | 120.0° |
CLA1 | CA3 | CA4 | 118.8° | 120.0° |
CA1 | CA2 | CA3 | 121.7° | 120.0° |
CA2 | CA1 | OA1 | 118.1° | 120.0° |
CA2 | CA1 | OA2 | 120.0° | 120.0° |
CA2 | CA3 | CA4 | 122.9° | 120.0° |
OA1 | CA1 | OA2 | 121.6° | 120.0° |
CA1 | OA2 | HOA2 | 109.5° | 117.0° |
CA3 | CA4 | CA5 | 124.0° | 120.0° |
CA3 | CA4 | HA4 | 118.0° | 120.0° |
CA4 | CA5 | CA6 | 117.9° | 120.0° |
CA4 | CA5 | HA5 | 121.1° | 120.0° |
CA5 | CA4 | HA4 | 118.0° | 120.0° |
CA5 | CA6 | OA4 | 119.5° | 120.0° |
CA5 | CA6 | CB1 | 121.6° | 120.0° |
CA6 | CA5 | HA5 | 121.1° | 120.0° |
OA4 | CA6 | CB1 | 118.9° | 120.0° |
CA6 | CB1 | CB2 | 119.8° | 120.2° |
CA6 | CB1 | CB6 | 120.5° | 120.1° |
CB2 | CB1 | CB6 | 119.7° | 119.7° |
CB1 | CB2 | CB3 | 120.1° | 119.9° |
CB1 | CB2 | HB2 | 119.9° | 120.0° |
CB1 | CB6 | CB5 | 120.2° | 119.8° |
CB1 | CB6 | HB6 | 119.9° | 120.0° |
CB2 | CB3 | CB4 | 120.2° | 120.1° |
CB3 | CB2 | HB2 | 119.9° | 120.1° |
CB2 | CB3 | HB3 | 119.9° | 119.9° |
CB6 | CB5 | CB4 | 119.8° | 120.1° |
CB6 | CB5 | HB5 | 120.1° | 119.9° |
CB5 | CB6 | HB6 | 119.9° | 120.1° |
CB3 | CB4 | CB5 | 120.0° | 120.3° |
CB4 | CB3 | HB3 | 119.9° | 119.9° |
CB3 | CB4 | HB4 | 120.0° | 119.8° |
CB5 | CB4 | HB4 | 120.0° | 119.8° |
CB4 | CB5 | HB5 | 120.1° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OA3 | CA2 | CA3 | CLA1 | 1.8° | 8.3° |
OA3 | CA2 | CA1 | CA3 | 169.6° | 179.9° |
OA3 | CA2 | CA1 | OA1 | 101.6° | 173.8° |
OA3 | CA2 | CA1 | OA2 | 84.5° | 6.3° |
OA3 | CA2 | CA3 | CA4 | 179.1° | 171.6° |
CLA1 | CA3 | CA2 | CA1 | 171.2° | 171.6° |
CLA1 | CA3 | CA2 | CA4 | 179.1° | 179.9° |
CLA1 | CA3 | CA4 | CA5 | 4.4° | 6.5° |
CLA1 | CA3 | CA4 | HA4 | 175.6° | 173.6° |
CA2 | CA1 | OA1 | OA2 | 173.8° | 179.9° |
CA1 | CA2 | CA3 | CA4 | 9.7° | 8.5° |
CA1 | CA2 | OA3 | HOA3 | 60.1° | 180.0° |
CA2 | CA1 | OA2 | HOA2 | 173.7° | 180.0° |
CA3 | CA2 | CA1 | OA1 | 88.8° | 6.1° |
CA3 | CA2 | CA1 | OA2 | 85.1° | 173.8° |
CA2 | CA3 | CA4 | CA5 | 174.7° | 173.6° |
CA2 | CA3 | CA4 | HA4 | 5.3° | 6.3° |
CA3 | CA2 | OA3 | HOA3 | 109.6° | 0.1° |
OA1 | CA1 | OA2 | HOA2 | 0.0° | 0.1° |
CA3 | CA4 | CA5 | HA4 | 180.0° | 179.9° |
CA3 | CA4 | CA5 | CA6 | 165.4° | 180.0° |
CA3 | CA4 | CA5 | HA5 | 14.6° | 0.1° |
CA4 | CA5 | CA6 | HA5 | 180.0° | 180.0° |
CA4 | CA5 | CA6 | OA4 | 7.1° | 0.0° |
CA4 | CA5 | CA6 | CB1 | 174.0° | 179.7° |
CA5 | CA6 | OA4 | CB1 | 178.9° | 179.8° |
CA5 | CA6 | CB1 | CB2 | 148.5° | 179.7° |
CA5 | CA6 | CB1 | CB6 | 31.5° | 0.5° |
CA6 | CA5 | CA4 | HA4 | 14.6° | 0.0° |
OA4 | CA6 | CB1 | CB2 | 30.4° | 0.0° |
OA4 | CA6 | CB1 | CB6 | 149.6° | 179.7° |
OA4 | CA6 | CA5 | HA5 | 172.9° | 180.0° |
CA6 | CB1 | CB2 | CB6 | 180.0° | 179.8° |
CA6 | CB1 | CB2 | CB3 | 178.9° | 180.0° |
CA6 | CB1 | CB6 | CB5 | 180.0° | 179.7° |
CB1 | CA6 | CA5 | HA5 | 6.1° | 0.2° |
CA6 | CB1 | CB2 | HB2 | 1.1° | 0.0° |
CA6 | CB1 | CB6 | HB6 | 0.0° | 0.1° |
CB1 | CB2 | CB3 | HB2 | 180.0° | 180.0° |
CB2 | CB1 | CB6 | CB5 | 0.1° | 0.5° |
CB1 | CB2 | CB3 | CB4 | 1.2° | 0.0° |
CB1 | CB2 | CB3 | HB3 | 178.8° | 180.0° |
CB2 | CB1 | CB6 | HB6 | 179.9° | 179.6° |
CB6 | CB1 | CB2 | CB3 | 1.2° | 0.2° |
CB1 | CB6 | CB5 | HB6 | 180.0° | 179.8° |
CB1 | CB6 | CB5 | CB4 | 1.1° | 0.5° |
CB6 | CB1 | CB2 | HB2 | 178.8° | 179.8° |
CB1 | CB6 | CB5 | HB5 | 178.9° | 179.7° |
CB2 | CB3 | CB4 | HB3 | 180.0° | 180.0° |
CB2 | CB3 | CB4 | CB5 | 0.0° | 0.0° |
CB2 | CB3 | CB4 | HB4 | 180.0° | 180.0° |
CB6 | CB5 | CB4 | CB3 | 1.1° | 0.3° |
CB6 | CB5 | CB4 | HB5 | 180.0° | 179.7° |
CB6 | CB5 | CB4 | HB4 | 178.9° | 179.8° |
CB3 | CB4 | CB5 | HB4 | 180.0° | 180.0° |
CB4 | CB3 | CB2 | HB2 | 178.8° | 179.9° |
CB3 | CB4 | CB5 | HB5 | 178.9° | 180.0° |
CB5 | CB4 | CB3 | HB3 | 180.0° | 180.0° |
CB4 | CB5 | CB6 | HB6 | 178.9° | 179.6° |
HA5 | CA5 | CA4 | HA4 | 165.4° | 180.0° |
HB2 | CB2 | CB3 | HB3 | 1.2° | 0.1° |
HB3 | CB3 | CB4 | HB4 | 0.0° | 0.0° |
HB4 | CB4 | CB5 | HB5 | 1.1° | 0.0° |
HB5 | CB5 | CB6 | HB6 | 1.0° | 0.1° |