VGT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C | sing | 1.43Å | 1.44Å | |
C | C1 | sing | 1.53Å | 1.52Å | |
C | C8 | sing | 1.53Å | 1.52Å | |
C1 | SE | sing | 1.96Å | 1.96Å | |
C8 | S | sing | 1.81Å | 1.79Å | |
S | C9 | sing | 1.76Å | 1.78Å | |
C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C7 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | SE | sing | 1.96Å | 1.90Å | |
C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
C9 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
C12 | S1 | sing | 1.76Å | 1.76Å | |
N | S1 | sing | 1.66Å | 1.59Å | |
O2 | S1 | doub | 1.42Å | 1.45Å | |
S1 | O1 | doub | 1.42Å | 1.44Å | |
C7 | H1 | sing | 1.08Å | 1.08Å | |
C8 | H2 | sing | 1.09Å | 1.10Å | |
C8 | H3 | sing | 1.09Å | 1.10Å | |
C1 | H4 | sing | 1.09Å | 1.10Å | |
C1 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H6 | sing | 1.08Å | 1.08Å | |
C6 | H7 | sing | 1.08Å | 1.08Å | |
C4 | H8 | sing | 1.08Å | 1.08Å | |
C3 | H9 | sing | 1.08Å | 1.08Å | |
N | H10 | sing | 0.97Å | 1.00Å | |
N | H11 | sing | 0.97Å | 1.00Å | |
C11 | H12 | sing | 1.08Å | 1.08Å | |
C10 | H13 | sing | 1.08Å | 1.08Å | |
C13 | H14 | sing | 1.08Å | 1.08Å | |
C14 | H15 | sing | 1.08Å | 1.08Å | |
C | H16 | sing | 1.09Å | 1.10Å | |
O | H17 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C | C1 | 105.3° | 109.5° |
O | C | C8 | 108.4° | 109.5° |
O | C | H16 | 111.4° | 109.5° |
C | O | H17 | 109.5° | 114.0° |
C1 | C | C8 | 111.3° | 109.5° |
C | C1 | SE | 109.4° | 109.5° |
C | C1 | H4 | 109.5° | 109.5° |
C | C1 | H5 | 109.5° | 109.5° |
C1 | C | H16 | 110.3° | 109.5° |
C | C8 | S | 110.3° | 109.5° |
C | C8 | H2 | 109.3° | 109.4° |
C | C8 | H3 | 109.3° | 109.5° |
C8 | C | H16 | 110.2° | 109.5° |
C1 | SE | C2 | 97.8° | 101.0° |
SE | C1 | H4 | 109.5° | 109.5° |
SE | C1 | H5 | 109.5° | 109.4° |
C8 | S | C9 | 103.4° | 103.0° |
S | C8 | H2 | 109.3° | 109.5° |
S | C8 | H3 | 109.3° | 109.5° |
S | C9 | C10 | 116.5° | 120.1° |
S | C9 | C14 | 123.7° | 120.1° |
C7 | C6 | C5 | 120.1° | 120.0° |
C6 | C7 | C2 | 119.6° | 120.0° |
C6 | C7 | H1 | 120.2° | 120.0° |
C7 | C6 | H7 | 119.9° | 120.0° |
C6 | C5 | C4 | 119.9° | 120.0° |
C6 | C5 | H6 | 120.0° | 120.0° |
C5 | C6 | H7 | 120.0° | 120.0° |
C7 | C2 | SE | 120.5° | 120.0° |
C7 | C2 | C3 | 120.8° | 120.0° |
C2 | C7 | H1 | 120.2° | 120.0° |
C5 | C4 | C3 | 120.4° | 120.0° |
C4 | C5 | H6 | 120.1° | 120.0° |
C5 | C4 | H8 | 119.8° | 120.0° |
SE | C2 | C3 | 118.4° | 120.0° |
C2 | C3 | C4 | 119.2° | 120.0° |
C2 | C3 | H9 | 120.4° | 120.0° |
C10 | C9 | C14 | 119.7° | 119.9° |
C9 | C10 | C11 | 120.6° | 119.9° |
C9 | C10 | H13 | 119.7° | 120.1° |
C9 | C14 | C13 | 120.3° | 119.9° |
C9 | C14 | H15 | 119.8° | 120.0° |
C10 | C11 | C12 | 119.8° | 120.1° |
C10 | C11 | H12 | 120.1° | 120.0° |
C11 | C10 | H13 | 119.7° | 120.1° |
C14 | C13 | C12 | 120.1° | 120.1° |
C14 | C13 | H14 | 119.9° | 119.9° |
C13 | C14 | H15 | 119.9° | 120.1° |
C3 | C4 | H8 | 119.8° | 120.0° |
C4 | C3 | H9 | 120.4° | 120.0° |
C13 | C12 | C11 | 119.3° | 120.1° |
C13 | C12 | S1 | 119.9° | 119.9° |
C12 | C13 | H14 | 119.9° | 120.0° |
C11 | C12 | S1 | 120.7° | 119.9° |
C12 | C11 | H12 | 120.1° | 119.9° |
C12 | S1 | N | 108.1° | 107.2° |
C12 | S1 | O2 | 105.1° | 106.4° |
C12 | S1 | O1 | 105.7° | 106.4° |
N | S1 | O2 | 109.8° | 106.4° |
N | S1 | O1 | 110.4° | 106.4° |
S1 | N | H10 | 109.5° | 120.0° |
S1 | N | H11 | 109.5° | 120.0° |
O2 | S1 | O1 | 117.3° | 123.2° |
H2 | C8 | H3 | 109.5° | 109.5° |
H4 | C1 | H5 | 109.5° | 109.4° |
H10 | N | H11 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C | C1 | C8 | 117.3° | 120.0° |
O | C | C1 | H16 | 120.2° | 120.0° |
O | C | C8 | H16 | 122.1° | 120.0° |
O | C | C1 | SE | 174.8° | 65.0° |
O | C | C8 | S | 66.9° | 65.0° |
O | C | C8 | H2 | 53.2° | 55.0° |
O | C | C8 | H3 | 172.9° | 175.0° |
O | C | C1 | H4 | 54.9° | 55.0° |
O | C | C1 | H5 | 65.1° | 175.0° |
C1 | C | C8 | H16 | 122.6° | 120.0° |
C | C1 | SE | H4 | 120.0° | 120.0° |
C | C1 | SE | H5 | 120.0° | 120.1° |
C1 | C | C8 | S | 48.4° | 175.0° |
C | C1 | SE | C2 | 138.2° | 180.0° |
C1 | C | C8 | H2 | 168.5° | 65.0° |
C1 | C | C8 | H3 | 71.7° | 55.0° |
C | C1 | H4 | H5 | 120.0° | 120.0° |
C1 | C | O | H17 | 180.0° | 60.0° |
C8 | C | C1 | SE | 67.9° | 175.0° |
C | C8 | S | H2 | 120.1° | 120.0° |
C | C8 | S | H3 | 120.1° | 120.0° |
C | C8 | S | C9 | 179.4° | 180.0° |
C | C8 | H2 | H3 | 119.6° | 120.0° |
C8 | C | C1 | H4 | 172.1° | 65.0° |
C8 | C | C1 | H5 | 52.1° | 55.0° |
C8 | C | O | H17 | 60.9° | 60.1° |
C1 | SE | C2 | C7 | 38.3° | 90.0° |
C1 | SE | C2 | C3 | 147.3° | 90.0° |
SE | C1 | H4 | H5 | 120.1° | 119.9° |
SE | C1 | C | H16 | 54.6° | 55.0° |
C8 | S | C9 | C10 | 173.1° | 180.0° |
C8 | S | C9 | C14 | 10.6° | 0.3° |
S | C8 | H2 | H3 | 119.6° | 120.0° |
S | C8 | C | H16 | 171.0° | 55.0° |
S | C9 | C10 | C14 | 176.4° | 179.8° |
S | C9 | C10 | C11 | 176.5° | 179.7° |
S | C9 | C14 | C13 | 174.8° | 179.8° |
C9 | S | C8 | H2 | 60.4° | 60.0° |
C9 | S | C8 | H3 | 59.3° | 60.0° |
S | C9 | C10 | H13 | 3.5° | 0.2° |
S | C9 | C14 | H15 | 5.2° | 0.3° |
C7 | C6 | C5 | H7 | 180.0° | 180.0° |
C6 | C7 | C2 | H1 | 180.0° | 179.8° |
C7 | C6 | C5 | C4 | 0.4° | NaN° |
C6 | C7 | C2 | SE | 172.4° | 179.8° |
C6 | C7 | C2 | C3 | 1.8° | 0.2° |
C7 | C6 | C5 | H6 | 179.6° | 179.7° |
C5 | C6 | C7 | C2 | 0.8° | 0.0° |
C6 | C5 | C4 | H6 | 180.0° | 179.7° |
C6 | C5 | C4 | C3 | 0.8° | 0.3° |
C5 | C6 | C7 | H1 | 179.2° | 179.8° |
C6 | C5 | C4 | H8 | 179.2° | 179.7° |
C7 | C2 | SE | C3 | 174.3° | 180.0° |
C7 | C2 | C3 | C4 | 1.4° | 0.6° |
C2 | C7 | C6 | H7 | 179.2° | 180.0° |
C7 | C2 | C3 | H9 | 178.6° | 179.9° |
C5 | C4 | C3 | C2 | 0.1° | 0.6° |
C5 | C4 | C3 | H8 | 180.0° | 180.0° |
C4 | C5 | C6 | H7 | 179.6° | 180.0° |
C5 | C4 | C3 | H9 | 179.9° | 180.0° |
SE | C2 | C3 | C4 | 172.9° | 179.5° |
SE | C2 | C7 | H1 | 7.5° | 0.0° |
C2 | SE | C1 | H4 | 18.3° | 60.0° |
C2 | SE | C1 | H5 | 101.8° | 60.0° |
SE | C2 | C3 | H9 | 7.1° | 0.1° |
C2 | C3 | C4 | H9 | 180.0° | 179.4° |
C3 | C2 | C7 | H1 | 178.3° | 180.0° |
C2 | C3 | C4 | H8 | 179.9° | 179.4° |
C9 | C10 | C11 | H13 | 180.0° | 179.9° |
C10 | C9 | C14 | C13 | 1.3° | 0.0° |
C9 | C10 | C11 | C12 | 1.2° | 0.1° |
C9 | C10 | C11 | H12 | 178.8° | 180.0° |
C10 | C9 | C14 | H15 | 178.7° | 179.9° |
C14 | C9 | C10 | C11 | 0.1° | 0.0° |
C9 | C14 | C13 | H15 | 180.0° | 179.9° |
C9 | C14 | C13 | C12 | 1.7° | 0.0° |
C14 | C9 | C10 | H13 | 179.9° | 180.0° |
C9 | C14 | C13 | H14 | 178.2° | 180.0° |
C10 | C11 | C12 | C13 | 0.8° | 0.1° |
C10 | C11 | C12 | H12 | 180.0° | 179.9° |
C10 | C11 | C12 | S1 | 179.6° | 180.0° |
C14 | C13 | C12 | H14 | 180.0° | 180.0° |
C14 | C13 | C12 | C11 | 0.7° | 0.0° |
C14 | C13 | C12 | S1 | 178.2° | 180.0° |
C3 | C4 | C5 | H6 | 179.2° | 180.0° |
C13 | C12 | C11 | S1 | 178.8° | 180.0° |
C13 | C12 | S1 | N | 46.9° | 90.0° |
C13 | C12 | S1 | O2 | 164.1° | 23.5° |
C13 | C12 | S1 | O1 | 71.2° | 156.5° |
C13 | C12 | C11 | H12 | 179.2° | 180.0° |
C12 | C13 | C14 | H15 | 178.3° | 180.0° |
C11 | C12 | S1 | N | 134.2° | 90.0° |
C11 | C12 | S1 | O2 | 17.1° | 156.5° |
C11 | C12 | S1 | O1 | 107.6° | 23.6° |
C12 | C11 | C10 | H13 | 178.8° | 180.0° |
C11 | C12 | C13 | H14 | 179.3° | 180.0° |
C12 | S1 | N | O2 | 114.1° | 113.5° |
C12 | S1 | N | O1 | 115.1° | 113.5° |
C12 | S1 | O2 | O1 | 117.0° | 123.0° |
C12 | S1 | N | H10 | 180.0° | 90.0° |
C12 | S1 | N | H11 | 60.0° | 90.0° |
S1 | C12 | C11 | H12 | 0.3° | 0.0° |
S1 | C12 | C13 | H14 | 1.8° | 0.0° |
N | S1 | O2 | O1 | 127.0° | 123.0° |
S1 | N | H10 | H11 | 120.0° | 180.0° |
O2 | S1 | N | H10 | 65.9° | 156.5° |
O2 | S1 | N | H11 | 54.1° | 23.5° |
O1 | S1 | N | H10 | 64.9° | 23.5° |
O1 | S1 | N | H11 | 175.1° | 156.4° |
H1 | C7 | C6 | H7 | 0.8° | 0.2° |
H2 | C8 | C | H16 | 68.9° | 175.0° |
H3 | C8 | C | H16 | 50.8° | 65.0° |
H4 | C1 | C | H16 | 65.3° | 175.0° |
H5 | C1 | C | H16 | 174.6° | 65.0° |
H6 | C5 | C6 | H7 | 0.4° | 0.3° |
H6 | C5 | C4 | H8 | 0.8° | 0.0° |
H8 | C4 | C3 | H9 | 0.1° | 0.0° |
H12 | C11 | C10 | H13 | 1.2° | 0.1° |
H14 | C13 | C14 | H15 | 1.7° | 0.0° |
H16 | C | O | H17 | 60.5° | 180.0° |