WHO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C22 | C21 | sing | 1.53Å | 1.53Å | |
N14 | N13 | sing | 1.29Å | 1.36Å | Aromatic |
N14 | C15 | doub | 1.30Å | 1.32Å | Aromatic |
N13 | C12 | doub | 1.31Å | 1.33Å | Aromatic |
O20 | C10 | doub | 1.22Å | 1.19Å | |
C21 | S19 | sing | 1.81Å | 1.81Å | |
C15 | C17 | sing | 1.51Å | 1.51Å | |
C15 | O16 | sing | 1.35Å | 1.33Å | Aromatic |
N09 | N08 | sing | 1.29Å | 1.37Å | Aromatic |
N09 | C06 | doub | 1.32Å | 1.34Å | Aromatic |
C10 | N11 | sing | 1.35Å | 1.41Å | |
C10 | C01 | sing | 1.47Å | 1.51Å | |
C12 | N11 | sing | 1.39Å | 1.43Å | |
C12 | O16 | sing | 1.35Å | 1.32Å | Aromatic |
S19 | C18 | sing | 1.81Å | 1.81Å | |
N08 | C07 | doub | 1.31Å | 1.35Å | Aromatic |
C06 | C01 | sing | 1.46Å | 1.57Å | Aromatic |
C06 | N05 | sing | 1.37Å | 1.37Å | Aromatic |
C01 | C02 | doub | 1.39Å | 1.47Å | Aromatic |
C07 | N05 | sing | 1.36Å | 1.37Å | Aromatic |
C07 | C18 | sing | 1.51Å | 1.53Å | |
N05 | C04 | sing | 1.36Å | 1.56Å | Aromatic |
C02 | C03 | sing | 1.40Å | 1.44Å | Aromatic |
F26 | C23 | sing | 1.40Å | 1.36Å | |
C04 | C03 | doub | 1.35Å | 1.51Å | Aromatic |
C04 | C23 | sing | 1.51Å | 1.52Å | |
C23 | F25 | sing | 1.40Å | 1.37Å | |
C23 | F24 | sing | 1.40Å | 1.36Å | |
C17 | H1 | sing | 1.09Å | 1.10Å | |
C17 | H2 | sing | 1.09Å | 1.10Å | |
C17 | H3 | sing | 1.09Å | 1.10Å | |
C21 | H4 | sing | 1.09Å | 1.10Å | |
C21 | H5 | sing | 1.09Å | 1.10Å | |
C22 | H6 | sing | 1.09Å | 1.10Å | |
C22 | H7 | sing | 1.09Å | 1.10Å | |
C22 | H8 | sing | 1.09Å | 1.10Å | |
C02 | H9 | sing | 1.08Å | 1.08Å | |
C03 | H10 | sing | 1.08Å | 1.08Å | |
N11 | H11 | sing | 0.97Å | 1.00Å | |
C18 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C22 | C21 | S19 | 109.1° | 109.4° |
C22 | C21 | H4 | 109.6° | 109.4° |
C22 | C21 | H5 | 109.6° | 109.5° |
C21 | C22 | H6 | 109.5° | 109.5° |
C21 | C22 | H7 | 109.5° | 109.5° |
C21 | C22 | H8 | 109.4° | 109.5° |
N13 | N14 | C15 | 107.5° | 109.6° |
N14 | N13 | C12 | 106.3° | 109.3° |
N14 | C15 | C17 | 129.4° | 126.3° |
N14 | C15 | O16 | 108.9° | 107.6° |
N13 | C12 | N11 | 130.5° | 126.3° |
N13 | C12 | O16 | 109.8° | 107.3° |
O20 | C10 | N11 | 120.9° | 120.0° |
O20 | C10 | C01 | 121.8° | 120.0° |
C21 | S19 | C18 | 107.7° | 103.0° |
S19 | C21 | H4 | 109.6° | 109.5° |
S19 | C21 | H5 | 109.6° | 109.5° |
C17 | C15 | O16 | 121.7° | 126.2° |
C15 | C17 | H1 | 109.5° | 109.5° |
C15 | C17 | H2 | 109.5° | 109.4° |
C15 | C17 | H3 | 109.5° | 109.5° |
C15 | O16 | C12 | 107.5° | 106.3° |
N08 | N09 | C06 | 107.4° | 109.5° |
N09 | N08 | C07 | 108.2° | 110.3° |
N09 | C06 | C01 | 130.9° | 133.9° |
N09 | C06 | N05 | 109.5° | 107.0° |
N11 | C10 | C01 | 117.2° | 120.0° |
C10 | N11 | C12 | 119.6° | 120.0° |
C10 | N11 | H11 | 120.2° | 120.0° |
C10 | C01 | C06 | 121.1° | 120.9° |
C10 | C01 | C02 | 116.8° | 120.9° |
N11 | C12 | O16 | 119.7° | 126.4° |
C12 | N11 | H11 | 120.2° | 120.0° |
S19 | C18 | C07 | 107.7° | 109.5° |
S19 | C18 | H12 | 109.9° | 109.5° |
S19 | C18 | H13 | 109.9° | 109.5° |
N08 | C07 | N05 | 108.6° | 107.5° |
N08 | C07 | C18 | 123.3° | 126.3° |
C01 | C06 | N05 | 119.6° | 119.1° |
C06 | C01 | C02 | 122.0° | 118.2° |
C06 | N05 | C07 | 106.2° | 105.7° |
C06 | N05 | C04 | 118.7° | 120.5° |
C01 | C02 | C03 | 118.8° | 119.3° |
C01 | C02 | H9 | 120.6° | 120.3° |
N05 | C07 | C18 | 128.1° | 126.3° |
C07 | N05 | C04 | 135.1° | 133.8° |
C07 | C18 | H12 | 109.9° | 109.4° |
C07 | C18 | H13 | 109.9° | 109.5° |
N05 | C04 | C03 | 121.4° | 121.7° |
N05 | C04 | C23 | 123.5° | 119.1° |
C02 | C03 | C04 | 119.5° | 121.2° |
C03 | C02 | H9 | 120.6° | 120.4° |
C02 | C03 | H10 | 120.3° | 119.4° |
F26 | C23 | C04 | 108.3° | 109.5° |
F26 | C23 | F25 | 107.9° | 109.5° |
F26 | C23 | F24 | 111.0° | 109.5° |
C03 | C04 | C23 | 115.1° | 119.2° |
C04 | C03 | H10 | 120.2° | 119.4° |
C04 | C23 | F25 | 108.0° | 109.5° |
C04 | C23 | F24 | 110.6° | 109.5° |
F25 | C23 | F24 | 110.9° | 109.5° |
H1 | C17 | H2 | 109.5° | 109.4° |
H1 | C17 | H3 | 109.4° | 109.5° |
H2 | C17 | H3 | 109.5° | 109.5° |
H4 | C21 | H5 | 109.4° | 109.5° |
H6 | C22 | H7 | 109.5° | 109.4° |
H6 | C22 | H8 | 109.4° | 109.5° |
H7 | C22 | H8 | 109.5° | 109.4° |
H12 | C18 | H13 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C22 | C21 | S19 | H4 | 120.0° | 119.9° |
C22 | C21 | S19 | H5 | 120.0° | 120.0° |
C22 | C21 | S19 | C18 | 177.4° | 180.0° |
C22 | C21 | H4 | H5 | 120.2° | 120.0° |
C21 | C22 | H6 | H7 | 120.0° | 120.0° |
C21 | C22 | H6 | H8 | 120.0° | 120.1° |
C21 | C22 | H7 | H8 | 120.0° | 120.0° |
N13 | N14 | C15 | C17 | 179.8° | 180.0° |
N13 | N14 | C15 | O16 | 0.0° | 0.3° |
N14 | N13 | C12 | N11 | 178.4° | 179.8° |
N14 | N13 | C12 | O16 | 1.1° | 0.0° |
C15 | N14 | N13 | C12 | 0.7° | 0.2° |
N14 | C15 | C17 | O16 | 179.7° | 179.6° |
N14 | C15 | O16 | C12 | 0.7° | 0.3° |
N14 | C15 | C17 | H1 | 0.0° | 89.6° |
N14 | C15 | C17 | H2 | 120.0° | 30.3° |
N14 | C15 | C17 | H3 | 120.0° | 150.3° |
N13 | C12 | O16 | C15 | 1.2° | 0.1° |
N13 | C12 | N11 | C10 | 4.8° | 0.2° |
N13 | C12 | N11 | O16 | 177.0° | 179.8° |
N13 | C12 | N11 | H11 | 175.2° | 179.8° |
O20 | C10 | N11 | C01 | 177.5° | 179.8° |
O20 | C10 | N11 | C12 | 0.2° | 0.2° |
O20 | C10 | C01 | C06 | 78.1° | 179.5° |
O20 | C10 | C01 | C02 | 100.8° | 0.2° |
O20 | C10 | N11 | H11 | 179.8° | 179.7° |
C21 | S19 | C18 | C07 | 75.3° | 180.0° |
S19 | C21 | H4 | H5 | 120.2° | 120.0° |
S19 | C21 | C22 | H6 | 180.0° | 60.0° |
S19 | C21 | C22 | H7 | 60.0° | 60.0° |
S19 | C21 | C22 | H8 | 60.0° | 180.0° |
C21 | S19 | C18 | H12 | 164.9° | 60.0° |
C21 | S19 | C18 | H13 | 44.4° | 60.0° |
C17 | C15 | O16 | C12 | 179.5° | 180.0° |
C15 | C17 | H1 | H2 | 120.0° | 119.9° |
C15 | C17 | H1 | H3 | 120.0° | 120.0° |
C15 | C17 | H2 | H3 | 120.0° | 120.0° |
C15 | O16 | C12 | N11 | 178.8° | 180.0° |
O16 | C15 | C17 | H1 | 179.7° | 90.0° |
O16 | C15 | C17 | H2 | 59.7° | 150.0° |
O16 | C15 | C17 | H3 | 60.3° | 30.0° |
N08 | N09 | C06 | C01 | 179.8° | 179.3° |
N08 | N09 | C06 | N05 | 0.0° | 0.5° |
N09 | N08 | C07 | N05 | 0.0° | 0.6° |
N09 | N08 | C07 | C18 | 180.0° | 179.4° |
N09 | C06 | C01 | C10 | 1.6° | 0.0° |
C06 | N09 | N08 | C07 | 0.0° | 0.7° |
N09 | C06 | C01 | N05 | 179.9° | 179.7° |
N09 | C06 | C01 | C02 | 179.6° | 179.7° |
N09 | C06 | N05 | C07 | 0.0° | 0.1° |
N09 | C06 | N05 | C04 | 179.5° | 179.6° |
C10 | N11 | C12 | H11 | 180.0° | 179.9° |
C10 | N11 | C12 | O16 | 172.2° | 180.0° |
N11 | C10 | C01 | C06 | 104.4° | 0.3° |
N11 | C10 | C01 | C02 | 76.7° | 180.0° |
C01 | C10 | N11 | C12 | 177.3° | 180.0° |
C10 | C01 | C06 | C02 | 178.9° | 179.7° |
C10 | C01 | C06 | N05 | 178.6° | 179.7° |
C10 | C01 | C02 | C03 | 178.5° | 180.0° |
C10 | C01 | C02 | H9 | 1.5° | 0.1° |
C01 | C10 | N11 | H11 | 2.7° | 0.1° |
O16 | C12 | N11 | H11 | 7.8° | 0.1° |
S19 | C18 | C07 | N08 | 70.4° | 83.6° |
S19 | C18 | C07 | N05 | 109.7° | 96.3° |
S19 | C18 | C07 | H12 | 119.7° | 120.0° |
S19 | C18 | C07 | H13 | 119.7° | 120.0° |
C18 | S19 | C21 | H4 | 57.4° | 60.0° |
C18 | S19 | C21 | H5 | 62.7° | 60.0° |
S19 | C18 | H12 | H13 | 120.8° | 120.0° |
N08 | C07 | N05 | C06 | 0.0° | 0.3° |
N08 | C07 | N05 | C18 | 180.0° | 180.0° |
N08 | C07 | N05 | C04 | 179.3° | 180.0° |
N08 | C07 | C18 | H12 | 169.9° | 36.4° |
N08 | C07 | C18 | H13 | 49.4° | 156.3° |
C01 | C06 | N05 | C07 | 179.9° | 179.7° |
C01 | C06 | N05 | C04 | 0.4° | 0.6° |
C06 | C01 | C02 | C03 | 0.4° | 0.3° |
C06 | C01 | C02 | H9 | 179.6° | 179.8° |
N05 | C06 | C01 | C02 | 0.3° | 0.5° |
C06 | N05 | C07 | C04 | 179.3° | 179.7° |
C06 | N05 | C07 | C18 | 180.0° | 179.7° |
C06 | N05 | C04 | C03 | 0.8° | 0.3° |
C06 | N05 | C04 | C23 | 179.3° | 179.7° |
C01 | C02 | C03 | H9 | 180.0° | 180.0° |
C01 | C02 | C03 | C04 | 0.7° | 0.0° |
C01 | C02 | C03 | H10 | 179.3° | 180.0° |
C07 | N05 | C04 | C03 | 180.0° | 180.0° |
C07 | N05 | C04 | C23 | 1.4° | 0.0° |
N05 | C07 | C18 | H12 | 10.1° | 143.6° |
N05 | C07 | C18 | H13 | 130.6° | 23.7° |
C18 | C07 | N05 | C04 | 0.7° | 0.0° |
C07 | C18 | H12 | H13 | 120.8° | 120.0° |
N05 | C04 | C03 | C02 | 0.9° | 0.0° |
N05 | C04 | C23 | F26 | 60.2° | 54.0° |
N05 | C04 | C03 | C23 | 178.6° | 180.0° |
N05 | C04 | C23 | F25 | 176.8° | 173.9° |
N05 | C04 | C23 | F24 | 61.7° | 66.1° |
N05 | C04 | C03 | H10 | 179.1° | 179.9° |
C02 | C03 | C04 | H10 | 180.0° | 180.0° |
C02 | C03 | C04 | C23 | 179.5° | 180.0° |
F26 | C23 | C04 | C03 | 118.4° | 126.1° |
F26 | C23 | C04 | F25 | 116.6° | 120.0° |
F26 | C23 | C04 | F24 | 121.9° | 120.0° |
F26 | C23 | F25 | F24 | 121.8° | 120.0° |
C03 | C04 | C23 | F25 | 1.8° | 6.1° |
C03 | C04 | C23 | F24 | 119.7° | 113.9° |
C04 | C03 | C02 | H9 | 179.3° | 180.0° |
C04 | C23 | F25 | F24 | 121.3° | 120.0° |
C23 | C04 | C03 | H10 | 0.5° | 0.0° |
H1 | C17 | H2 | H3 | 120.0° | 120.1° |
H4 | C21 | C22 | H6 | 60.1° | 60.0° |
H4 | C21 | C22 | H7 | 60.0° | 180.0° |
H4 | C21 | C22 | H8 | 180.0° | 60.0° |
H5 | C21 | C22 | H6 | 60.0° | 180.0° |
H5 | C21 | C22 | H7 | 179.9° | 60.0° |
H5 | C21 | C22 | H8 | 59.9° | 60.0° |
H6 | C22 | H7 | H8 | 120.0° | 119.9° |
H9 | C02 | C03 | H10 | 0.7° | 0.0° |