5EE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S19 | O20 | doub | 1.42Å | 1.43Å | |
S19 | O21 | doub | 1.42Å | 1.43Å | |
S19 | N22 | sing | 1.66Å | 1.74Å | |
S19 | C24 | sing | 1.76Å | 1.70Å | |
N22 | N1 | sing | 1.40Å | 1.50Å | |
N22 | H22 | sing | 0.97Å | 1.00Å | |
C24 | S3 | sing | 1.79Å | 1.71Å | Aromatic |
C24 | C30 | doub | 1.36Å | 1.44Å | Aromatic |
S3 | C27 | sing | 1.79Å | 1.71Å | Aromatic |
C27 | C29 | doub | 1.35Å | 1.45Å | Aromatic |
C27 | H27 | sing | 1.08Å | 1.08Å | |
C29 | C30 | sing | 1.38Å | 1.44Å | Aromatic |
C29 | H29 | sing | 1.08Å | 1.08Å | |
C30 | H30 | sing | 1.08Å | 1.08Å | |
C1 | C2 | sing | 1.51Å | 1.52Å | |
C1 | C14 | sing | 1.53Å | 1.54Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C2 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | C8 | sing | 1.38Å | 1.46Å | Aromatic |
C6 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
C6 | CL2 | sing | 1.74Å | 1.74Å | |
C8 | CL1 | sing | 1.74Å | 1.76Å | |
N1 | C9 | sing | 1.35Å | 1.34Å | |
N1 | C7 | sing | 1.32Å | 1.34Å | |
C9 | S1 | sing | 1.79Å | 1.76Å | |
C9 | S2 | doub | 1.71Å | 1.68Å | |
C14 | C7 | sing | 1.52Å | 1.52Å | |
C14 | S1 | sing | 1.84Å | 1.82Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C7 | O1 | doub | 1.21Å | 1.24Å | |
C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O20 | S19 | O21 | 120.0° | 125.4° |
O20 | S19 | N22 | 106.2° | 105.7° |
O20 | S19 | C24 | 109.1° | 105.7° |
O21 | S19 | N22 | 105.0° | 105.8° |
O21 | S19 | C24 | 109.1° | 105.8° |
N22 | S19 | C24 | 106.6° | 107.4° |
S19 | N22 | N1 | 113.8° | 120.0° |
S19 | N22 | H22 | 108.0° | 120.0° |
S19 | C24 | S3 | 127.7° | 129.0° |
S19 | C24 | C30 | 119.8° | 129.1° |
N1 | N22 | H22 | 108.0° | 120.0° |
N22 | N1 | C9 | 118.8° | 118.3° |
N22 | N1 | C7 | 126.1° | 118.3° |
S3 | C24 | C30 | 112.6° | 101.9° |
C24 | S3 | C27 | 93.2° | 98.1° |
C24 | C30 | C29 | 110.8° | 119.0° |
C24 | C30 | H30 | 124.6° | 120.5° |
S3 | C27 | C29 | 112.1° | 102.0° |
S3 | C27 | H27 | 123.9° | 129.0° |
C29 | C27 | H27 | 123.9° | 129.0° |
C27 | C29 | C30 | 111.3° | 119.0° |
C27 | C29 | H29 | 124.4° | 120.6° |
C30 | C29 | H29 | 124.4° | 120.4° |
C29 | C30 | H30 | 124.6° | 120.5° |
C2 | C1 | C14 | 118.4° | 109.4° |
C2 | C1 | H11 | 104.6° | 109.5° |
C2 | C1 | H12 | 106.6° | 109.5° |
C1 | C2 | C4 | 118.1° | 120.0° |
C1 | C2 | C3 | 121.2° | 120.0° |
C14 | C1 | H11 | 104.6° | 109.5° |
C14 | C1 | H12 | 106.6° | 109.4° |
C1 | C14 | C7 | 112.7° | 111.3° |
C1 | C14 | S1 | 110.6° | 111.3° |
C1 | C14 | H14 | 104.1° | 111.1° |
H11 | C1 | H12 | 116.7° | 109.5° |
C4 | C2 | C3 | 120.7° | 120.1° |
C2 | C4 | C5 | 121.1° | 120.0° |
C2 | C4 | H4 | 119.5° | 120.0° |
C2 | C3 | C6 | 119.2° | 120.0° |
C2 | C3 | H3 | 120.4° | 120.0° |
C5 | C4 | H4 | 119.4° | 120.0° |
C4 | C5 | C8 | 119.9° | 120.0° |
C4 | C5 | H5 | 120.1° | 120.0° |
C8 | C5 | H5 | 120.0° | 120.0° |
C5 | C8 | C6 | 118.7° | 120.0° |
C5 | C8 | CL1 | 120.4° | 120.0° |
C8 | C6 | C3 | 120.4° | 119.9° |
C8 | C6 | CL2 | 120.2° | 120.0° |
C6 | C8 | CL1 | 120.9° | 120.0° |
C3 | C6 | CL2 | 119.4° | 120.0° |
C6 | C3 | H3 | 120.4° | 120.0° |
C9 | N1 | C7 | 115.1° | 123.4° |
N1 | C9 | S1 | 110.1° | 103.9° |
N1 | C9 | S2 | 126.7° | 128.1° |
N1 | C7 | C14 | 116.2° | 115.3° |
N1 | C7 | O1 | 121.5° | 122.3° |
S1 | C9 | S2 | 123.1° | 128.0° |
C9 | S1 | C14 | 92.3° | 97.5° |
C7 | C14 | S1 | 100.6° | 99.9° |
C7 | C14 | H14 | 113.6° | 111.4° |
C14 | C7 | O1 | 122.3° | 122.3° |
S1 | C14 | H14 | 115.6° | 111.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O20 | S19 | O21 | N22 | 119.3° | 123.1° |
O20 | S19 | O21 | C24 | 126.8° | 123.1° |
O20 | S19 | N22 | C24 | 116.3° | 112.5° |
O20 | S19 | N22 | N1 | 123.1° | 172.6° |
O20 | S19 | N22 | H22 | 3.1° | 7.4° |
O20 | S19 | C24 | S3 | 153.1° | 157.4° |
O20 | S19 | C24 | C30 | 27.1° | 22.8° |
O21 | S19 | N22 | C24 | 115.6° | 112.6° |
O21 | S19 | N22 | N1 | 5.0° | 52.6° |
O21 | S19 | N22 | H22 | 125.0° | 127.4° |
O21 | S19 | C24 | S3 | 20.3° | 22.6° |
O21 | S19 | C24 | C30 | 159.9° | 157.7° |
S19 | N22 | N1 | H22 | 120.0° | 180.0° |
N22 | S19 | C24 | S3 | 92.6° | 90.0° |
N22 | S19 | C24 | C30 | 87.2° | 89.7° |
S19 | N22 | N1 | C9 | 97.4° | 90.0° |
S19 | N22 | N1 | C7 | 80.8° | 90.0° |
C24 | S19 | N22 | N1 | 120.7° | 60.0° |
C24 | S19 | N22 | H22 | 119.4° | 119.9° |
S19 | C24 | S3 | C30 | 179.8° | 179.8° |
S19 | C24 | S3 | C27 | 179.8° | 180.0° |
S19 | C24 | C30 | C29 | 179.8° | 179.8° |
S19 | C24 | C30 | H30 | 0.2° | 0.3° |
N22 | N1 | C9 | C7 | 178.4° | 180.0° |
N22 | N1 | C9 | S1 | 162.5° | 180.0° |
N22 | N1 | C9 | S2 | 20.2° | 0.0° |
N22 | N1 | C7 | C14 | 179.4° | 180.0° |
N22 | N1 | C7 | O1 | 4.3° | 0.0° |
H22 | N22 | N1 | C9 | 22.6° | 90.1° |
H22 | N22 | N1 | C7 | 159.2° | 89.9° |
C24 | S3 | C27 | C29 | 0.0° | 0.0° |
C24 | S3 | C27 | H27 | 179.9° | 180.0° |
S3 | C24 | C30 | C29 | 0.0° | 0.4° |
S3 | C24 | C30 | H30 | 180.0° | 180.0° |
C30 | C24 | S3 | C27 | 0.0° | 0.2° |
C24 | C30 | C29 | C27 | 0.1° | 0.5° |
C24 | C30 | C29 | H30 | 180.0° | 179.5° |
C24 | C30 | C29 | H29 | 180.0° | 179.8° |
S3 | C27 | C29 | H27 | 180.0° | 179.9° |
S3 | C27 | C29 | C30 | 0.1° | 0.3° |
S3 | C27 | C29 | H29 | 179.9° | 180.0° |
C27 | C29 | C30 | H29 | 180.0° | 179.7° |
C27 | C29 | C30 | H30 | 179.9° | 180.0° |
H27 | C27 | C29 | C30 | 179.9° | 179.8° |
H27 | C27 | C29 | H29 | 0.1° | 0.0° |
H29 | C29 | C30 | H30 | 0.0° | 0.2° |
C2 | C1 | C14 | H11 | 115.8° | 120.0° |
C2 | C1 | C14 | H12 | 120.0° | 120.0° |
C2 | C1 | H11 | H12 | 117.5° | 120.1° |
C1 | C2 | C4 | C3 | 179.9° | 179.9° |
C1 | C2 | C4 | C5 | 179.7° | 180.0° |
C1 | C2 | C4 | H4 | 0.3° | 0.0° |
C1 | C2 | C3 | C6 | 179.6° | 179.7° |
C2 | C1 | C14 | C7 | 48.0° | 179.0° |
C2 | C1 | C14 | S1 | 63.7° | 70.4° |
C2 | C1 | C14 | H14 | 171.5° | 54.3° |
C1 | C2 | C3 | H3 | 0.5° | 0.1° |
C14 | C1 | H11 | H12 | 117.4° | 120.0° |
C14 | C1 | C2 | C4 | 90.0° | 90.0° |
C14 | C1 | C2 | C3 | 90.1° | 90.0° |
C1 | C14 | C7 | N1 | 133.9° | 117.6° |
C1 | C14 | S1 | C9 | 139.4° | 117.6° |
C1 | C14 | C7 | S1 | 117.8° | 117.6° |
C1 | C14 | C7 | H14 | 118.1° | 124.6° |
C1 | C14 | S1 | H14 | 117.9° | 124.6° |
C1 | C14 | C7 | O1 | 49.8° | 62.4° |
H11 | C1 | C2 | C4 | 25.8° | 150.0° |
H11 | C1 | C2 | C3 | 154.1° | 29.9° |
H11 | C1 | C14 | C7 | 163.8° | 61.0° |
H11 | C1 | C14 | S1 | 52.1° | 49.5° |
H11 | C1 | C14 | H14 | 72.7° | 174.3° |
H12 | C1 | C2 | C4 | 150.0° | 29.9° |
H12 | C1 | C2 | C3 | 29.9° | 150.0° |
H12 | C1 | C14 | C7 | 72.0° | 59.1° |
H12 | C1 | C14 | S1 | 176.3° | 169.6° |
H12 | C1 | C14 | H14 | 51.5° | 65.6° |
C2 | C4 | C5 | H4 | 180.0° | 180.0° |
C2 | C4 | C5 | C8 | 0.0° | 0.0° |
C2 | C4 | C5 | H5 | 180.0° | 180.0° |
C4 | C2 | C3 | C6 | 0.3° | 0.3° |
C4 | C2 | C3 | H3 | 179.7° | 180.0° |
C3 | C2 | C4 | C5 | 0.2° | 0.0° |
C3 | C2 | C4 | H4 | 179.8° | 180.0° |
C2 | C3 | C6 | C8 | 0.2° | 0.6° |
C2 | C3 | C6 | H3 | 180.0° | 179.6° |
C2 | C3 | C6 | CL2 | 179.6° | 180.0° |
C4 | C5 | C8 | H5 | 180.0° | 180.0° |
C4 | C5 | C8 | C6 | 0.2° | 0.3° |
C4 | C5 | C8 | CL1 | 179.7° | 180.0° |
H4 | C4 | C5 | C8 | 180.0° | 180.0° |
H4 | C4 | C5 | H5 | 0.0° | 0.0° |
C5 | C8 | C6 | CL1 | 179.8° | 179.7° |
C5 | C8 | C6 | C3 | 0.1° | 0.6° |
C5 | C8 | C6 | CL2 | 179.9° | 180.0° |
H5 | C5 | C8 | C6 | 179.8° | 179.7° |
H5 | C5 | C8 | CL1 | 0.3° | 0.1° |
C8 | C6 | C3 | CL2 | 179.8° | 179.4° |
C8 | C6 | C3 | H3 | 179.8° | 179.7° |
C3 | C6 | C8 | CL1 | 179.8° | 179.7° |
CL2 | C6 | C8 | CL1 | 0.0° | 0.2° |
CL2 | C6 | C3 | H3 | 0.4° | 0.3° |
N1 | C9 | S1 | S2 | 177.4° | 180.0° |
C9 | N1 | C7 | C14 | 1.1° | 0.0° |
N1 | C9 | S1 | C14 | 22.0° | 0.0° |
C9 | N1 | C7 | O1 | 177.4° | 180.0° |
C7 | N1 | C9 | S1 | 15.9° | 0.0° |
C7 | N1 | C9 | S2 | 161.4° | 180.0° |
N1 | C7 | C14 | O1 | 176.3° | 180.0° |
N1 | C7 | C14 | S1 | 16.1° | 0.0° |
N1 | C7 | C14 | H14 | 108.0° | 117.8° |
C9 | S1 | C14 | C7 | 20.1° | 0.0° |
C9 | S1 | C14 | H14 | 102.7° | 117.7° |
S2 | C9 | S1 | C14 | 155.4° | 180.0° |
C7 | C14 | S1 | H14 | 122.8° | 117.7° |
S1 | C14 | C7 | O1 | 167.5° | 180.0° |
H14 | C14 | C7 | O1 | 68.3° | 62.2° |