IQ0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C19 | O5 | doub | 1.21Å | 1.24Å | |
C19 | C18 | sing | 1.51Å | 1.50Å | |
C19 | OXT | sing | 1.34Å | 1.33Å | |
C18 | C20 | sing | 1.54Å | 1.53Å | |
C18 | C17 | sing | 1.55Å | 1.50Å | |
C20 | C21 | sing | 1.54Å | 1.53Å | |
C21 | C22 | sing | 1.54Å | 1.53Å | |
C22 | C17 | sing | 1.55Å | 1.50Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C22 | H222 | sing | 1.09Å | 1.10Å | |
OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O5 | C19 | C18 | 122.0° | 120.0° |
O5 | C19 | OXT | 125.3° | 120.0° |
C18 | C19 | OXT | 112.7° | 120.0° |
C19 | C18 | C20 | 110.2° | 110.5° |
C19 | C18 | C17 | 115.4° | 110.5° |
C19 | C18 | H18 | 103.2° | 110.4° |
C19 | OXT | HXT | 109.5° | 117.0° |
C20 | C18 | C17 | 103.9° | 104.2° |
C18 | C20 | C21 | 107.5° | 106.6° |
C20 | C18 | H18 | 114.8° | 110.5° |
C18 | C20 | H201 | 110.1° | 110.0° |
C18 | C20 | H202 | 110.1° | 110.0° |
C18 | C17 | C22 | 111.6° | 102.7° |
C17 | C18 | H18 | 109.6° | 110.6° |
C18 | C17 | H171 | 108.8° | 110.7° |
C18 | C17 | H172 | 108.8° | 110.7° |
C20 | C21 | C22 | 107.2° | 106.6° |
C21 | C20 | H201 | 110.1° | 110.0° |
C21 | C20 | H202 | 110.1° | 110.0° |
C20 | C21 | H211 | 110.2° | 110.1° |
C20 | C21 | H212 | 110.3° | 110.0° |
C21 | C22 | C17 | 102.1° | 104.2° |
C22 | C21 | H211 | 110.2° | 110.0° |
C22 | C21 | H212 | 110.2° | 110.0° |
C21 | C22 | H221 | 112.0° | 110.6° |
C21 | C22 | H222 | 112.0° | 110.5° |
C22 | C17 | H171 | 108.8° | 110.8° |
C22 | C17 | H172 | 108.8° | 110.8° |
C17 | C22 | H221 | 112.0° | 110.4° |
C17 | C22 | H222 | 112.0° | 110.4° |
H201 | C20 | H202 | 108.8° | 110.1° |
H171 | C17 | H172 | 110.2° | 110.8° |
H211 | C21 | H212 | 108.7° | 110.1° |
H221 | C22 | H222 | 106.8° | 110.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O5 | C19 | C18 | OXT | 179.9° | 179.8° |
O5 | C19 | C18 | C20 | 105.8° | 0.0° |
O5 | C19 | C18 | C17 | 11.5° | 114.7° |
O5 | C19 | C18 | H18 | 131.1° | 122.5° |
O5 | C19 | OXT | HXT | 0.0° | 0.0° |
C19 | C18 | C20 | C17 | 124.2° | 118.7° |
C19 | C18 | C20 | H18 | 116.1° | 122.5° |
C19 | C18 | C17 | H18 | 116.0° | 122.6° |
C19 | C18 | C20 | C21 | 125.7° | 142.3° |
C19 | C18 | C17 | C22 | 104.5° | 156.6° |
C19 | C18 | C20 | H201 | 5.7° | 23.1° |
C19 | C18 | C20 | H202 | 114.3° | 98.4° |
C19 | C18 | C17 | H171 | 135.5° | 85.1° |
C19 | C18 | C17 | H172 | 15.5° | 38.3° |
C18 | C19 | OXT | HXT | 179.9° | 179.7° |
OXT | C19 | C18 | C20 | 74.1° | 179.7° |
OXT | C19 | C18 | C17 | 168.6° | 65.5° |
OXT | C19 | C18 | H18 | 49.0° | 57.2° |
C20 | C18 | C17 | H18 | 123.2° | 118.7° |
C18 | C20 | C21 | H201 | 120.0° | 119.2° |
C18 | C20 | C21 | H202 | 120.0° | 119.3° |
C18 | C20 | C21 | C22 | 18.1° | 0.0° |
C20 | C18 | C17 | C22 | 16.3° | 37.9° |
C18 | C20 | H201 | H202 | 120.8° | 121.5° |
C20 | C18 | C17 | H171 | 103.7° | 156.2° |
C20 | C18 | C17 | H172 | 136.3° | 80.4° |
C18 | C20 | C21 | H211 | 138.1° | 119.2° |
C18 | C20 | C21 | H212 | 101.9° | 119.3° |
C17 | C18 | C20 | C21 | 1.6° | 23.6° |
C18 | C17 | C22 | C21 | 27.0° | 37.9° |
C18 | C17 | C22 | H171 | 120.0° | 118.3° |
C18 | C17 | C22 | H172 | 120.0° | 118.3° |
C17 | C18 | C20 | H201 | 118.4° | 95.6° |
C17 | C18 | C20 | H202 | 121.6° | 142.9° |
C18 | C17 | H171 | H172 | 119.2° | 123.3° |
C18 | C17 | C22 | H221 | 93.0° | 156.7° |
C18 | C17 | C22 | H222 | 146.9° | 80.8° |
C20 | C21 | C22 | H211 | 120.0° | 119.3° |
C20 | C21 | C22 | H212 | 120.0° | 119.3° |
C20 | C21 | C22 | C17 | 26.8° | 23.6° |
C21 | C20 | C18 | H18 | 118.2° | 95.2° |
C21 | C20 | H201 | H202 | 120.8° | 121.4° |
C20 | C21 | H211 | H212 | 121.0° | 121.4° |
C20 | C21 | C22 | H221 | 93.2° | 142.3° |
C20 | C21 | C22 | H222 | 146.7° | 95.0° |
C21 | C22 | C17 | H221 | 120.0° | 118.7° |
C21 | C22 | C17 | H222 | 120.0° | 118.7° |
C22 | C21 | C20 | H201 | 101.9° | 119.2° |
C22 | C21 | C20 | H202 | 138.1° | 119.3° |
C21 | C22 | C17 | H171 | 93.0° | 156.2° |
C21 | C22 | C17 | H172 | 147.0° | 80.3° |
C22 | C21 | H211 | H212 | 120.9° | 121.3° |
C21 | C22 | H221 | H222 | 123.0° | 122.7° |
C22 | C17 | C18 | H18 | 139.5° | 80.8° |
C22 | C17 | H171 | H172 | 119.1° | 123.4° |
C17 | C22 | C21 | H211 | 146.8° | 95.7° |
C17 | C22 | C21 | H212 | 93.3° | 142.9° |
C17 | C22 | H221 | H222 | 123.0° | 122.5° |
H18 | C18 | C20 | H201 | 121.8° | 145.5° |
H18 | C18 | C20 | H202 | 1.8° | 24.0° |
H18 | C18 | C17 | H171 | 19.5° | 37.5° |
H18 | C18 | C17 | H172 | 100.5° | 160.9° |
H201 | C20 | C21 | H211 | 18.1° | 0.0° |
H201 | C20 | C21 | H212 | 138.1° | 121.5° |
H202 | C20 | C21 | H211 | 101.9° | 121.5° |
H202 | C20 | C21 | H212 | 18.1° | 0.0° |
H171 | C17 | C22 | H221 | 147.0° | 85.0° |
H171 | C17 | C22 | H222 | 27.0° | 37.5° |
H172 | C17 | C22 | H221 | 27.0° | 38.4° |
H172 | C17 | C22 | H222 | 93.0° | 161.0° |
H211 | C21 | C22 | H221 | 26.8° | 22.9° |
H211 | C21 | C22 | H222 | 93.3° | 145.7° |
H212 | C21 | C22 | H221 | 146.7° | 98.4° |
H212 | C21 | C22 | H222 | 26.7° | 24.3° |