1X1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O32 | C30 | doub | 1.21Å | 1.23Å | |
C30 | N31 | sing | 1.35Å | 1.38Å | |
N31 | C33 | sing | 1.47Å | 1.48Å | |
N31 | C37 | sing | 1.47Å | 1.47Å | |
C33 | C34 | sing | 1.51Å | 1.53Å | |
C36 | C37 | sing | 1.53Å | 1.52Å | |
C36 | C35 | sing | 1.51Å | 1.51Å | |
C34 | C35 | doub | 1.38Å | 1.41Å | Aromatic |
C34 | C38 | sing | 1.39Å | 1.41Å | Aromatic |
C35 | C41 | sing | 1.39Å | 1.41Å | Aromatic |
C38 | C39 | doub | 1.38Å | 1.41Å | Aromatic |
C41 | C40 | doub | 1.38Å | 1.41Å | Aromatic |
C39 | C40 | sing | 1.38Å | 1.41Å | Aromatic |
C33 | H28 | sing | 1.09Å | 1.10Å | |
C33 | H29 | sing | 1.09Å | 1.10Å | |
C36 | H30 | sing | 1.09Å | 1.10Å | |
C36 | H31 | sing | 1.09Å | 1.10Å | |
C37 | H32 | sing | 1.09Å | 1.10Å | |
C37 | H33 | sing | 1.09Å | 1.10Å | |
C38 | H34 | sing | 1.08Å | 1.08Å | |
C39 | H35 | sing | 1.08Å | 1.08Å | |
C40 | H36 | sing | 1.08Å | 1.08Å | |
C41 | H37 | sing | 1.08Å | 1.08Å | |
C30 | OXT | sing | 1.35Å | 126.15Å | |
OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O32 | C30 | N31 | 122.6° | 120.0° |
O32 | C30 | OXT | 102.3° | 120.0° |
C30 | N31 | C33 | 122.9° | 121.4° |
C30 | N31 | C37 | 120.7° | 121.3° |
N31 | C30 | OXT | 104.7° | 119.9° |
C33 | N31 | C37 | 112.6° | 117.3° |
N31 | C33 | C34 | 114.8° | 109.7° |
N31 | C33 | H28 | 108.1° | 109.4° |
N31 | C33 | H29 | 108.1° | 109.4° |
N31 | C37 | C36 | 107.2° | 107.6° |
N31 | C37 | H32 | 110.1° | 109.8° |
N31 | C37 | H33 | 110.0° | 109.7° |
C33 | C34 | C35 | 120.8° | 122.3° |
C33 | C34 | C38 | 120.2° | 117.8° |
C34 | C33 | H28 | 108.1° | 109.5° |
C34 | C33 | H29 | 108.1° | 109.4° |
C37 | C36 | C35 | 106.9° | 110.8° |
C37 | C36 | H30 | 110.1° | 109.2° |
C37 | C36 | H31 | 110.1° | 109.2° |
C36 | C37 | H32 | 110.0° | 110.0° |
C36 | C37 | H33 | 110.0° | 109.9° |
C36 | C35 | C34 | 117.9° | 122.9° |
C36 | C35 | C41 | 119.8° | 117.6° |
C35 | C36 | H30 | 110.1° | 109.4° |
C35 | C36 | H31 | 110.1° | 109.0° |
C35 | C34 | C38 | 119.0° | 119.8° |
C34 | C35 | C41 | 122.3° | 119.5° |
C34 | C38 | C39 | 119.1° | 120.5° |
C34 | C38 | H34 | 120.5° | 119.7° |
C35 | C41 | C40 | 118.2° | 120.5° |
C35 | C41 | H37 | 120.9° | 119.7° |
C38 | C39 | C40 | 121.4° | 119.7° |
C39 | C38 | H34 | 120.4° | 119.8° |
C38 | C39 | H35 | 119.3° | 120.2° |
C41 | C40 | C39 | 120.0° | 119.9° |
C41 | C40 | H36 | 120.0° | 120.1° |
C40 | C41 | H37 | 120.9° | 119.8° |
C40 | C39 | H35 | 119.3° | 120.1° |
C39 | C40 | H36 | 120.0° | 120.1° |
H28 | C33 | H29 | 109.5° | 109.3° |
H30 | C36 | H31 | 109.5° | 109.2° |
H32 | C37 | H33 | 109.5° | 109.8° |
C30 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O32 | C30 | N31 | OXT | 115.4° | 179.7° |
O32 | C30 | N31 | C33 | 5.3° | 179.7° |
O32 | C30 | N31 | C37 | 151.0° | 0.0° |
O32 | C30 | OXT | HXT | 90.0° | 0.3° |
C30 | N31 | C33 | C37 | 158.0° | 179.7° |
C30 | N31 | C33 | C34 | 176.7° | 135.6° |
C30 | N31 | C37 | C36 | 137.1° | 115.7° |
C30 | N31 | C33 | H28 | 62.5° | 15.5° |
C30 | N31 | C33 | H29 | 55.9° | 104.3° |
C30 | N31 | C37 | H32 | 17.5° | 124.6° |
C30 | N31 | C37 | H33 | 103.2° | 3.8° |
N31 | C30 | OXT | HXT | 90.0° | 180.0° |
N31 | C33 | C34 | H28 | 120.8° | 120.1° |
N31 | C33 | C34 | H29 | 120.8° | 120.1° |
C33 | N31 | C37 | C36 | 64.4° | 64.5° |
N31 | C33 | C34 | C35 | 7.8° | 11.5° |
N31 | C33 | C34 | C38 | 172.9° | 168.6° |
N31 | C33 | H28 | H29 | 117.5° | 119.8° |
C33 | N31 | C37 | H32 | 176.0° | 55.2° |
C33 | N31 | C37 | H33 | 55.3° | 175.9° |
C33 | N31 | C30 | OXT | 110.1° | 0.1° |
C37 | N31 | C33 | C34 | 25.3° | 44.6° |
N31 | C37 | C36 | H32 | 119.7° | 119.6° |
N31 | C37 | C36 | H33 | 119.6° | 119.4° |
N31 | C37 | C36 | C35 | 69.1° | 47.7° |
C37 | N31 | C33 | H28 | 95.5° | 164.8° |
C37 | N31 | C33 | H29 | 146.1° | 75.4° |
N31 | C37 | C36 | H30 | 50.5° | 72.8° |
N31 | C37 | C36 | H31 | 171.3° | 167.9° |
N31 | C37 | H32 | H33 | 121.0° | 120.7° |
C37 | N31 | C30 | OXT | 93.6° | 179.7° |
C33 | C34 | C35 | C36 | 0.6° | 1.4° |
C33 | C34 | C35 | C38 | 179.3° | 179.9° |
C33 | C34 | C35 | C41 | 179.6° | 179.3° |
C33 | C34 | C38 | C39 | 179.9° | 179.6° |
C34 | C33 | H28 | H29 | 117.6° | 119.9° |
C33 | C34 | C38 | H34 | 0.1° | 0.4° |
C37 | C36 | C35 | H30 | 119.6° | 120.4° |
C37 | C36 | C35 | H31 | 119.6° | 120.2° |
C37 | C36 | C35 | C34 | 36.6° | 20.3° |
C37 | C36 | C35 | C41 | 142.3° | 160.4° |
C37 | C36 | H30 | H31 | 121.2° | 119.4° |
C36 | C37 | H32 | H33 | 121.1° | 121.0° |
C36 | C35 | C34 | C41 | 178.9° | 179.3° |
C36 | C35 | C34 | C38 | 180.0° | 178.6° |
C36 | C35 | C41 | C40 | 179.7° | 178.8° |
C35 | C36 | H30 | H31 | 121.2° | 119.3° |
C35 | C36 | C37 | H32 | 171.2° | 71.8° |
C35 | C36 | C37 | H33 | 50.5° | 167.2° |
C36 | C35 | C41 | H37 | 0.3° | 1.2° |
C35 | C34 | C38 | C39 | 0.7° | 0.3° |
C34 | C35 | C41 | C40 | 0.8° | 0.5° |
C35 | C34 | C33 | H28 | 128.6° | 131.6° |
C35 | C34 | C33 | H29 | 113.0° | 108.6° |
C34 | C35 | C36 | H30 | 83.0° | 100.1° |
C34 | C35 | C36 | H31 | 156.2° | 140.5° |
C35 | C34 | C38 | H34 | 179.3° | 179.6° |
C34 | C35 | C41 | H37 | 179.2° | 179.5° |
C38 | C34 | C35 | C41 | 1.1° | 0.6° |
C34 | C38 | C39 | H34 | 180.0° | 179.9° |
C34 | C38 | C39 | C40 | 0.1° | 0.2° |
C38 | C34 | C33 | H28 | 52.1° | 48.5° |
C38 | C34 | C33 | H29 | 66.4° | 71.3° |
C34 | C38 | C39 | H35 | 179.9° | 179.9° |
C35 | C41 | C40 | H37 | 180.0° | 180.0° |
C35 | C41 | C40 | C39 | 0.1° | 0.0° |
C41 | C35 | C36 | H30 | 98.1° | 79.2° |
C41 | C35 | C36 | H31 | 22.7° | 40.2° |
C35 | C41 | C40 | H36 | 179.9° | 179.9° |
C38 | C39 | C40 | C41 | 0.2° | 0.3° |
C38 | C39 | C40 | H35 | 180.0° | 179.9° |
C38 | C39 | C40 | H36 | 179.8° | 179.8° |
C41 | C40 | C39 | H36 | 180.0° | 179.9° |
C41 | C40 | C39 | H35 | 179.8° | 179.8° |
C40 | C39 | C38 | H34 | 179.9° | 179.9° |
C39 | C40 | C41 | H37 | 179.9° | 180.0° |
H30 | C36 | C37 | H32 | 69.2° | 167.6° |
H30 | C36 | C37 | H33 | 170.1° | 46.6° |
H31 | C36 | C37 | H32 | 51.7° | 48.3° |
H31 | C36 | C37 | H33 | 69.0° | 72.7° |
H34 | C38 | C39 | H35 | 0.1° | 0.0° |
H35 | C39 | C40 | H36 | 0.2° | 0.1° |
H36 | C40 | C41 | H37 | 0.1° | 0.1° |