VCK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F31 | C29 | sing | 1.40Å | 1.35Å | |
O4 | S3 | doub | 1.42Å | 1.44Å | |
F32 | C29 | sing | 1.40Å | 1.37Å | |
C1 | C2 | sing | 1.53Å | 1.52Å | |
F30 | C29 | sing | 1.40Å | 1.36Å | |
C29 | C27 | sing | 1.53Å | 1.53Å | |
C2 | S3 | sing | 1.81Å | 1.78Å | |
S3 | O5 | doub | 1.42Å | 1.45Å | |
S3 | C6 | sing | 1.76Å | 1.77Å | |
F35 | C33 | sing | 1.40Å | 1.37Å | |
C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
F34 | C33 | sing | 1.40Å | 1.36Å | |
C27 | C33 | sing | 1.53Å | 1.53Å | |
C27 | C24 | sing | 1.51Å | 1.51Å | |
C27 | O28 | sing | 1.43Å | 1.43Å | |
C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
C6 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
C33 | F36 | sing | 1.40Å | 1.35Å | |
C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
C22 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
C21 | C26 | sing | 1.39Å | 1.37Å | Aromatic |
C21 | N20 | sing | 1.40Å | 1.39Å | |
C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
C9 | C12 | sing | 1.51Å | 1.52Å | |
N20 | C18 | sing | 1.35Å | 1.36Å | |
C18 | O19 | doub | 1.21Å | 1.22Å | |
C18 | C12 | sing | 1.51Å | 1.50Å | |
C12 | C13 | sing | 1.53Å | 1.54Å | |
C13 | C14 | sing | 1.51Å | 1.49Å | |
O15 | C14 | doub | 1.21Å | 1.22Å | |
C14 | N16 | sing | 1.35Å | 1.36Å | |
N16 | C17 | sing | 1.46Å | 1.44Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C2 | H5 | sing | 1.09Å | 1.10Å | |
C7 | H6 | sing | 1.08Å | 1.08Å | |
C8 | H7 | sing | 1.08Å | 1.08Å | |
C10 | H8 | sing | 1.08Å | 1.08Å | |
C11 | H9 | sing | 1.08Å | 1.08Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C13 | H12 | sing | 1.09Å | 1.10Å | |
C22 | H13 | sing | 1.08Å | 1.08Å | |
O28 | H14 | sing | 0.97Å | 0.95Å | |
N16 | H15 | sing | 0.97Å | 1.00Å | |
C17 | H16 | sing | 1.09Å | 1.10Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H18 | sing | 1.09Å | 1.10Å | |
N20 | H19 | sing | 0.97Å | 1.00Å | |
C23 | H20 | sing | 1.08Å | 1.08Å | |
C25 | H21 | sing | 1.08Å | 1.08Å | |
C26 | H22 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F31 | C29 | F32 | 108.1° | 109.5° |
F31 | C29 | F30 | 104.8° | 109.5° |
F31 | C29 | C27 | 112.9° | 109.5° |
O4 | S3 | C2 | 113.6° | 110.6° |
O4 | S3 | O5 | 119.7° | 121.0° |
O4 | S3 | C6 | 104.6° | 104.3° |
F32 | C29 | F30 | 108.0° | 109.5° |
F32 | C29 | C27 | 109.5° | 109.4° |
C1 | C2 | S3 | 112.9° | 109.5° |
C2 | C1 | H1 | 109.5° | 109.5° |
C2 | C1 | H2 | 109.5° | 109.4° |
C2 | C1 | H3 | 109.5° | 109.4° |
C1 | C2 | H4 | 108.6° | 109.5° |
C1 | C2 | H5 | 108.6° | 109.5° |
F30 | C29 | C27 | 113.2° | 109.5° |
C29 | C27 | C33 | 109.7° | 109.5° |
C29 | C27 | C24 | 113.0° | 109.4° |
C29 | C27 | O28 | 107.7° | 109.5° |
C2 | S3 | O5 | 106.2° | 110.5° |
C2 | S3 | C6 | 105.0° | 104.5° |
S3 | C2 | H4 | 108.6° | 109.5° |
S3 | C2 | H5 | 108.6° | 109.4° |
O5 | S3 | C6 | 106.5° | 104.3° |
S3 | C6 | C7 | 120.6° | 120.0° |
S3 | C6 | C11 | 117.9° | 120.0° |
F35 | C33 | F34 | 107.7° | 109.4° |
F35 | C33 | C27 | 113.8° | 109.5° |
F35 | C33 | F36 | 107.7° | 109.5° |
C6 | C7 | C8 | 119.3° | 120.0° |
C7 | C6 | C11 | 121.4° | 120.0° |
C6 | C7 | H6 | 120.4° | 120.1° |
C7 | C8 | C9 | 120.9° | 120.0° |
C8 | C7 | H6 | 120.4° | 119.9° |
C7 | C8 | H7 | 119.6° | 120.0° |
F34 | C33 | C27 | 112.5° | 109.5° |
F34 | C33 | F36 | 103.4° | 109.4° |
C33 | C27 | C24 | 111.4° | 109.5° |
C33 | C27 | O28 | 105.6° | 109.5° |
C27 | C33 | F36 | 111.2° | 109.5° |
C24 | C27 | O28 | 109.1° | 109.5° |
C27 | C24 | C23 | 121.4° | 119.9° |
C27 | C24 | C25 | 121.1° | 119.9° |
C27 | O28 | H14 | 109.5° | 114.1° |
C24 | C23 | C22 | 121.6° | 120.0° |
C23 | C24 | C25 | 117.5° | 120.2° |
C24 | C23 | H20 | 119.2° | 120.0° |
C23 | C22 | C21 | 119.6° | 119.9° |
C23 | C22 | H13 | 120.2° | 120.0° |
C22 | C23 | H20 | 119.2° | 119.9° |
C6 | C11 | C10 | 118.1° | 120.0° |
C6 | C11 | H9 | 120.9° | 120.1° |
C24 | C25 | C26 | 121.7° | 120.0° |
C24 | C25 | H21 | 119.2° | 120.0° |
C22 | C21 | C26 | 119.9° | 119.9° |
C22 | C21 | N20 | 117.6° | 120.1° |
C21 | C22 | H13 | 120.2° | 120.1° |
C8 | C9 | C10 | 118.1° | 120.0° |
C8 | C9 | C12 | 120.0° | 120.0° |
C9 | C8 | H7 | 119.6° | 120.0° |
C11 | C10 | C9 | 122.2° | 120.0° |
C11 | C10 | H8 | 118.9° | 120.0° |
C10 | C11 | H9 | 121.0° | 120.0° |
C25 | C26 | C21 | 119.7° | 119.9° |
C26 | C25 | H21 | 119.2° | 120.0° |
C25 | C26 | H22 | 120.2° | 120.0° |
C26 | C21 | N20 | 122.5° | 120.0° |
C21 | C26 | H22 | 120.2° | 120.0° |
C21 | N20 | C18 | 125.8° | 120.0° |
C21 | N20 | H19 | 117.1° | 120.0° |
C10 | C9 | C12 | 121.8° | 120.0° |
C9 | C10 | H8 | 118.9° | 120.0° |
C9 | C12 | C18 | 104.3° | 109.5° |
C9 | C12 | C13 | 110.8° | 109.5° |
C9 | C12 | H10 | 111.1° | 109.5° |
N20 | C18 | O19 | 127.3° | 120.0° |
N20 | C18 | C12 | 110.2° | 120.0° |
C18 | N20 | H19 | 117.1° | 120.0° |
O19 | C18 | C12 | 122.4° | 120.0° |
C18 | C12 | C13 | 108.5° | 109.5° |
C18 | C12 | H10 | 111.3° | 109.4° |
C12 | C13 | C14 | 112.2° | 109.5° |
C13 | C12 | H10 | 110.7° | 109.5° |
C12 | C13 | H11 | 108.8° | 109.5° |
C12 | C13 | H12 | 108.7° | 109.5° |
C13 | C14 | O15 | 123.4° | 120.0° |
C13 | C14 | N16 | 112.7° | 120.0° |
C14 | C13 | H11 | 108.8° | 109.4° |
C14 | C13 | H12 | 108.8° | 109.4° |
O15 | C14 | N16 | 123.8° | 120.0° |
C14 | N16 | C17 | 117.0° | 120.0° |
C14 | N16 | H15 | 121.5° | 120.0° |
C17 | N16 | H15 | 121.5° | 120.0° |
N16 | C17 | H16 | 109.5° | 109.4° |
N16 | C17 | H17 | 109.5° | 109.5° |
N16 | C17 | H18 | 109.5° | 109.5° |
H1 | C1 | H2 | 109.5° | 109.5° |
H1 | C1 | H3 | 109.5° | 109.5° |
H2 | C1 | H3 | 109.5° | 109.5° |
H4 | C2 | H5 | 109.4° | 109.5° |
H11 | C13 | H12 | 109.5° | 109.5° |
H16 | C17 | H17 | 109.5° | 109.5° |
H16 | C17 | H18 | 109.4° | 109.5° |
H17 | C17 | H18 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F31 | C29 | F32 | F30 | 112.9° | 120.0° |
F31 | C29 | F32 | C27 | 123.4° | 120.0° |
F31 | C29 | F30 | C27 | 123.5° | 120.0° |
F31 | C29 | C27 | C33 | 63.1° | 180.0° |
F31 | C29 | C27 | C24 | 61.9° | 60.0° |
F31 | C29 | C27 | O28 | 177.5° | 59.9° |
O4 | S3 | C2 | C1 | 57.9° | 68.3° |
O4 | S3 | C2 | O5 | 133.7° | 136.8° |
O4 | S3 | C2 | C6 | 113.7° | 111.6° |
O4 | S3 | O5 | C6 | 118.2° | 116.7° |
O4 | S3 | C6 | C7 | 16.1° | 26.1° |
O4 | S3 | C6 | C11 | 161.8° | 154.0° |
O4 | S3 | C2 | H4 | 62.6° | 171.6° |
O4 | S3 | C2 | H5 | 178.5° | 51.7° |
F32 | C29 | F30 | C27 | 121.4° | 120.0° |
F32 | C29 | C27 | C33 | 57.4° | 60.0° |
F32 | C29 | C27 | C24 | 177.6° | 180.0° |
F32 | C29 | C27 | O28 | 57.0° | 60.0° |
C1 | C2 | S3 | H4 | 120.5° | 120.0° |
C1 | C2 | S3 | H5 | 120.5° | 120.0° |
C1 | C2 | S3 | O5 | 168.4° | 68.4° |
C1 | C2 | S3 | C6 | 55.8° | 180.0° |
C2 | C1 | H1 | H2 | 120.0° | 120.0° |
C2 | C1 | H1 | H3 | 120.0° | 120.0° |
C2 | C1 | H2 | H3 | 120.0° | 120.0° |
C1 | C2 | H4 | H5 | 118.4° | 120.1° |
F30 | C29 | C27 | C33 | 178.0° | 60.0° |
F30 | C29 | C27 | C24 | 57.0° | 60.0° |
F30 | C29 | C27 | O28 | 63.5° | 180.0° |
C29 | C27 | C33 | F35 | 60.0° | 172.9° |
C29 | C27 | C33 | F34 | 62.8° | 67.2° |
C29 | C27 | C33 | C24 | 125.9° | 120.0° |
C29 | C27 | C33 | O28 | 115.8° | 120.0° |
C29 | C27 | C24 | O28 | 119.8° | 120.0° |
C29 | C27 | C24 | C23 | 63.5° | 61.0° |
C29 | C27 | C33 | F36 | 178.3° | 52.8° |
C29 | C27 | C24 | C25 | 115.7° | 118.5° |
C29 | C27 | O28 | H14 | 180.0° | 60.0° |
C2 | S3 | O5 | C6 | 111.5° | 111.7° |
C2 | S3 | C6 | C7 | 103.8° | 90.0° |
C2 | S3 | C6 | C11 | 78.3° | 89.9° |
S3 | C2 | C1 | H1 | 180.0° | 60.0° |
S3 | C2 | C1 | H2 | 60.0° | 60.0° |
S3 | C2 | C1 | H3 | 60.0° | 180.0° |
S3 | C2 | H4 | H5 | 118.4° | 119.9° |
O5 | S3 | C6 | C7 | 143.8° | 153.9° |
O5 | S3 | C6 | C11 | 34.0° | 26.1° |
O5 | S3 | C2 | H4 | 71.1° | 51.6° |
O5 | S3 | C2 | H5 | 47.8° | 171.6° |
S3 | C6 | C7 | C11 | 177.8° | 179.9° |
S3 | C6 | C7 | C8 | 178.9° | 179.9° |
S3 | C6 | C11 | C10 | 179.9° | 180.0° |
C6 | S3 | C2 | H4 | 176.3° | 60.0° |
C6 | S3 | C2 | H5 | 64.7° | 60.0° |
S3 | C6 | C7 | H6 | 1.1° | 0.3° |
S3 | C6 | C11 | H9 | 0.1° | 0.1° |
F35 | C33 | F34 | C27 | 126.1° | 120.0° |
F35 | C33 | F34 | F36 | 113.8° | 119.9° |
F35 | C33 | C27 | F36 | 121.8° | 120.0° |
F35 | C33 | C27 | C24 | 66.0° | 52.9° |
F35 | C33 | C27 | O28 | 175.8° | 67.1° |
C6 | C7 | C8 | H6 | 180.0° | 179.8° |
C6 | C7 | C8 | C9 | 0.1° | 0.0° |
C7 | C6 | C11 | C10 | 2.2° | 0.0° |
C6 | C7 | C8 | H7 | 180.0° | 180.0° |
C7 | C6 | C11 | H9 | 177.8° | 180.0° |
C8 | C7 | C6 | C11 | 1.1° | 0.0° |
C7 | C8 | C9 | H7 | 180.0° | 180.0° |
C7 | C8 | C9 | C10 | 0.1° | 0.0° |
C7 | C8 | C9 | C12 | 177.4° | 180.0° |
F34 | C33 | C27 | F36 | 115.5° | 120.0° |
F34 | C33 | C27 | C24 | 171.3° | 172.9° |
F34 | C33 | C27 | O28 | 53.0° | 52.8° |
C33 | C27 | C24 | O28 | 116.1° | 120.1° |
C33 | C27 | C24 | C23 | 60.6° | 59.0° |
C33 | C27 | C24 | C25 | 120.2° | 121.5° |
C33 | C27 | O28 | H14 | 62.8° | 180.0° |
C27 | C24 | C23 | C25 | 179.3° | 179.5° |
C27 | C24 | C23 | C22 | 179.1° | 179.8° |
C24 | C27 | C33 | F36 | 55.8° | 67.1° |
C27 | C24 | C25 | C26 | 178.9° | 179.9° |
C24 | C27 | O28 | H14 | 56.9° | 59.9° |
C27 | C24 | C23 | H20 | 0.9° | 0.2° |
C27 | C24 | C25 | H21 | 1.1° | 0.0° |
O28 | C27 | C24 | C23 | 176.7° | 179.0° |
O28 | C27 | C33 | F36 | 62.4° | 172.8° |
O28 | C27 | C24 | C25 | 4.1° | 1.5° |
C24 | C23 | C22 | H20 | 180.0° | 179.9° |
C24 | C23 | C22 | C21 | 0.1° | 0.0° |
C23 | C24 | C25 | C26 | 1.8° | 0.6° |
C24 | C23 | C22 | H13 | 179.8° | 180.0° |
C23 | C24 | C25 | H21 | 178.2° | 179.5° |
C22 | C23 | C24 | C25 | 1.6° | 0.3° |
C23 | C22 | C21 | H13 | 180.0° | 180.0° |
C23 | C22 | C21 | C26 | 1.8° | 0.0° |
C23 | C22 | C21 | N20 | 178.1° | 179.7° |
C6 | C11 | C10 | H9 | 180.0° | 179.9° |
C6 | C11 | C10 | C9 | 2.2° | 0.0° |
C11 | C6 | C7 | H6 | 178.9° | 179.8° |
C6 | C11 | C10 | H8 | 177.8° | 180.0° |
C24 | C25 | C26 | H21 | 180.0° | 179.9° |
C24 | C25 | C26 | C21 | 0.2° | 0.7° |
C25 | C24 | C23 | H20 | 178.4° | 179.6° |
C24 | C25 | C26 | H22 | 179.8° | 179.5° |
C22 | C21 | C26 | C25 | 1.6° | 0.4° |
C22 | C21 | C26 | N20 | 179.9° | 179.7° |
C22 | C21 | N20 | C18 | 156.9° | 34.6° |
C22 | C21 | N20 | H19 | 23.1° | 145.4° |
C21 | C22 | C23 | H20 | 179.8° | 179.9° |
C22 | C21 | C26 | H22 | 178.4° | 179.8° |
C8 | C9 | C10 | C11 | 1.1° | 0.0° |
C8 | C9 | C10 | C12 | 177.4° | 179.9° |
C8 | C9 | C12 | C18 | 74.4° | 120.0° |
C8 | C9 | C12 | C13 | 169.0° | 120.0° |
C9 | C8 | C7 | H6 | 180.0° | 179.7° |
C8 | C9 | C10 | H8 | 178.9° | 179.9° |
C8 | C9 | C12 | H10 | 45.6° | 0.0° |
C11 | C10 | C9 | H8 | 180.0° | 180.0° |
C11 | C10 | C9 | C12 | 178.5° | 180.0° |
C25 | C26 | C21 | H22 | 180.0° | 179.9° |
C25 | C26 | C21 | N20 | 178.3° | 180.0° |
C26 | C21 | N20 | C18 | 23.2° | 145.7° |
C26 | C21 | C22 | H13 | 178.2° | 180.0° |
C26 | C21 | N20 | H19 | 156.8° | 34.3° |
C21 | C26 | C25 | H21 | 179.8° | 179.4° |
C21 | N20 | C18 | H19 | 180.0° | 180.0° |
C21 | N20 | C18 | O19 | 5.7° | 2.2° |
C21 | N20 | C18 | C12 | 173.1° | 177.8° |
N20 | C21 | C22 | H13 | 1.9° | 0.3° |
N20 | C21 | C26 | H22 | 1.7° | 0.1° |
C10 | C9 | C12 | C18 | 103.0° | 60.0° |
C10 | C9 | C12 | C13 | 13.6° | 60.0° |
C10 | C9 | C8 | H7 | 179.9° | 180.0° |
C9 | C10 | C11 | H9 | 177.8° | 180.0° |
C10 | C9 | C12 | H10 | 137.1° | 179.9° |
C9 | C12 | C18 | N20 | 104.0° | 178.3° |
C9 | C12 | C18 | O19 | 74.8° | 1.7° |
C9 | C12 | C18 | C13 | 118.1° | 120.0° |
C9 | C12 | C18 | H10 | 119.8° | 120.0° |
C9 | C12 | C13 | H10 | 123.7° | 120.0° |
C9 | C12 | C13 | C14 | 174.4° | 57.5° |
C12 | C9 | C8 | H7 | 2.6° | 0.0° |
C12 | C9 | C10 | H8 | 1.5° | 0.0° |
C9 | C12 | C13 | H11 | 65.2° | 62.5° |
C9 | C12 | C13 | H12 | 54.0° | 177.4° |
N20 | C18 | O19 | C12 | 178.6° | 180.0° |
N20 | C18 | C12 | C13 | 137.8° | 61.7° |
N20 | C18 | C12 | H10 | 15.8° | 58.4° |
O19 | C18 | C12 | C13 | 43.3° | 118.3° |
O19 | C18 | C12 | H10 | 165.3° | 121.6° |
O19 | C18 | N20 | H19 | 174.3° | 177.8° |
C18 | C12 | C13 | H10 | 122.4° | 120.0° |
C18 | C12 | C13 | C14 | 60.4° | 177.4° |
C18 | C12 | C13 | H11 | 179.2° | 57.4° |
C18 | C12 | C13 | H12 | 60.0° | 62.6° |
C12 | C18 | N20 | H19 | 6.9° | 2.2° |
C12 | C13 | C14 | H11 | 120.4° | 120.0° |
C12 | C13 | C14 | H12 | 120.4° | 120.0° |
C12 | C13 | C14 | O15 | 17.8° | 1.0° |
C12 | C13 | C14 | N16 | 162.7° | 179.0° |
C12 | C13 | H11 | H12 | 118.7° | 120.0° |
C13 | C14 | O15 | N16 | 179.5° | 180.0° |
C13 | C14 | N16 | C17 | 175.2° | 179.9° |
C14 | C13 | C12 | H10 | 62.0° | 62.6° |
C14 | C13 | H11 | H12 | 118.8° | 119.9° |
C13 | C14 | N16 | H15 | 4.8° | 0.0° |
O15 | C14 | N16 | C17 | 4.3° | 0.1° |
O15 | C14 | C13 | H11 | 102.6° | 119.1° |
O15 | C14 | C13 | H12 | 138.2° | 121.0° |
O15 | C14 | N16 | H15 | 175.7° | 180.0° |
C14 | N16 | C17 | H15 | 180.0° | 179.9° |
N16 | C14 | C13 | H11 | 77.0° | 60.9° |
N16 | C14 | C13 | H12 | 42.3° | 59.0° |
C14 | N16 | C17 | H16 | 180.0° | 180.0° |
C14 | N16 | C17 | H17 | 60.0° | 60.1° |
C14 | N16 | C17 | H18 | 60.0° | 60.0° |
N16 | C17 | H16 | H17 | 120.0° | 120.0° |
N16 | C17 | H16 | H18 | 120.0° | 120.0° |
N16 | C17 | H17 | H18 | 120.0° | 120.1° |
H1 | C1 | H2 | H3 | 120.0° | 120.0° |
H1 | C1 | C2 | H4 | 59.5° | 60.0° |
H1 | C1 | C2 | H5 | 59.5° | 180.0° |
H2 | C1 | C2 | H4 | 60.5° | 180.0° |
H2 | C1 | C2 | H5 | 179.5° | 60.0° |
H3 | C1 | C2 | H4 | 179.5° | 60.0° |
H3 | C1 | C2 | H5 | 60.5° | 60.0° |
H6 | C7 | C8 | H7 | 0.0° | 0.3° |
H8 | C10 | C11 | H9 | 2.2° | 0.1° |
H10 | C12 | C13 | H11 | 58.4° | 177.4° |
H10 | C12 | C13 | H12 | 177.6° | 57.4° |
H13 | C22 | C23 | H20 | 0.2° | 0.1° |
H15 | N16 | C17 | H16 | 0.0° | 0.1° |
H15 | N16 | C17 | H17 | 120.0° | 120.0° |
H15 | N16 | C17 | H18 | 120.0° | 119.9° |
H16 | C17 | H17 | H18 | 120.0° | 120.0° |
H21 | C25 | C26 | H22 | 0.2° | 0.4° |