OB0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | S | doub | 1.42Å | 1.43Å | |
N | S | sing | 1.66Å | 1.66Å | |
N | C | sing | 1.47Å | 1.48Å | |
C | C1 | sing | 1.54Å | 1.53Å | |
C1 | N1 | sing | 1.47Å | 1.47Å | |
S1 | N1 | sing | 1.66Å | 1.65Å | |
O1 | S1 | doub | 1.42Å | 1.43Å | |
C2 | S1 | sing | 1.76Å | 1.76Å | |
C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
N2 | C5 | sing | 1.40Å | 1.38Å | |
C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
C7 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
O2 | S1 | doub | 1.42Å | 1.43Å | |
N1 | C8 | sing | 1.47Å | 1.48Å | |
C8 | C9 | sing | 1.53Å | 1.54Å | |
C9 | N | sing | 1.47Å | 1.48Å | |
C10 | S | sing | 1.76Å | 1.76Å | |
C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
O3 | C12 | sing | 1.36Å | 1.36Å | |
C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
O4 | C13 | sing | 1.36Å | 1.36Å | |
C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
S | O5 | doub | 1.42Å | 1.43Å | |
C15 | H18 | sing | 1.08Å | 1.08Å | |
C14 | H17 | sing | 1.08Å | 1.08Å | |
O4 | H16 | sing | 0.97Å | 0.95Å | |
O3 | H15 | sing | 0.97Å | 0.95Å | |
C11 | H14 | sing | 1.08Å | 1.08Å | |
C9 | H13 | sing | 1.09Å | 1.10Å | |
C9 | H12 | sing | 1.09Å | 1.10Å | |
C8 | H10 | sing | 1.09Å | 1.10Å | |
C8 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C | H | sing | 1.09Å | 1.10Å | |
C | H1 | sing | 1.09Å | 1.10Å | |
C7 | H9 | sing | 1.08Å | 1.08Å | |
C6 | H8 | sing | 1.08Å | 1.08Å | |
N2 | H6 | sing | 0.97Å | 1.00Å | |
N2 | H7 | sing | 0.97Å | 1.00Å | |
C4 | H5 | sing | 1.08Å | 1.08Å | |
C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | S | N | 106.6° | 106.4° |
O | S | C10 | 107.7° | 106.4° |
O | S | O5 | 119.7° | 123.2° |
S | N | C | 118.7° | 120.6° |
S | N | C9 | 119.3° | 120.6° |
N | S | C10 | 108.1° | 107.2° |
N | S | O5 | 106.5° | 106.4° |
N | C | C1 | 109.4° | 108.4° |
C | N | C9 | 111.7° | 118.8° |
N | C | H | 109.5° | 109.6° |
N | C | H1 | 109.5° | 109.6° |
C | C1 | N1 | 109.2° | 108.6° |
C | C1 | H2 | 109.5° | 109.7° |
C | C1 | H3 | 109.5° | 109.7° |
C1 | C | H | 109.5° | 109.7° |
C1 | C | H1 | 109.5° | 109.7° |
C1 | N1 | S1 | 118.8° | 120.6° |
C1 | N1 | C8 | 111.6° | 118.8° |
N1 | C1 | H2 | 109.5° | 109.6° |
N1 | C1 | H3 | 109.5° | 109.6° |
N1 | S1 | O1 | 106.7° | 106.4° |
N1 | S1 | C2 | 108.4° | 107.2° |
N1 | S1 | O2 | 106.6° | 106.4° |
S1 | N1 | C8 | 118.7° | 120.6° |
O1 | S1 | C2 | 107.6° | 106.4° |
O1 | S1 | O2 | 119.5° | 123.2° |
S1 | C2 | C3 | 119.6° | 119.9° |
S1 | C2 | C7 | 119.8° | 120.0° |
C2 | S1 | O2 | 107.7° | 106.4° |
C2 | C3 | C4 | 119.5° | 120.1° |
C3 | C2 | C7 | 120.6° | 120.1° |
C2 | C3 | H4 | 120.2° | 119.9° |
C3 | C4 | C5 | 120.9° | 119.9° |
C3 | C4 | H5 | 119.6° | 120.0° |
C4 | C3 | H4 | 120.3° | 120.0° |
C4 | C5 | N2 | 120.7° | 120.1° |
C4 | C5 | C6 | 118.4° | 119.9° |
C5 | C4 | H5 | 119.6° | 120.1° |
N2 | C5 | C6 | 120.8° | 120.1° |
C5 | N2 | H6 | 109.5° | 120.0° |
C5 | N2 | H7 | 109.5° | 120.0° |
C5 | C6 | C7 | 121.0° | 119.9° |
C5 | C6 | H8 | 119.5° | 120.0° |
C6 | C7 | C2 | 119.5° | 120.1° |
C6 | C7 | H9 | 120.2° | 120.0° |
C7 | C6 | H8 | 119.5° | 120.1° |
C2 | C7 | H9 | 120.2° | 119.9° |
N1 | C8 | C9 | 109.6° | 108.6° |
N1 | C8 | H10 | 109.4° | 109.6° |
N1 | C8 | H11 | 109.4° | 109.7° |
C8 | C9 | N | 109.7° | 108.7° |
C8 | C9 | H13 | 109.4° | 109.6° |
C8 | C9 | H12 | 109.4° | 109.8° |
C9 | C8 | H10 | 109.4° | 109.6° |
C9 | C8 | H11 | 109.4° | 109.6° |
N | C9 | H13 | 109.4° | 109.6° |
N | C9 | H12 | 109.4° | 109.6° |
S | C10 | C11 | 119.4° | 120.0° |
S | C10 | C15 | 119.7° | 119.9° |
C10 | S | O5 | 107.8° | 106.4° |
C10 | C11 | C12 | 119.5° | 120.0° |
C11 | C10 | C15 | 120.9° | 120.1° |
C10 | C11 | H14 | 120.3° | 120.0° |
C11 | C12 | O3 | 120.5° | 120.1° |
C11 | C12 | C13 | 120.1° | 119.8° |
C12 | C11 | H14 | 120.2° | 120.0° |
O3 | C12 | C13 | 119.1° | 120.0° |
C12 | O3 | H15 | 109.5° | 114.0° |
C12 | C13 | O4 | 119.4° | 120.1° |
C12 | C13 | C14 | 119.5° | 119.9° |
O4 | C13 | C14 | 121.0° | 120.1° |
C13 | O4 | H16 | 109.5° | 114.0° |
C13 | C14 | C15 | 120.5° | 120.0° |
C13 | C14 | H17 | 119.7° | 120.0° |
C14 | C15 | C10 | 119.4° | 120.2° |
C14 | C15 | H18 | 120.3° | 119.9° |
C15 | C14 | H17 | 119.8° | 120.0° |
C10 | C15 | H18 | 120.3° | 119.9° |
H13 | C9 | H12 | 109.5° | 109.6° |
H10 | C8 | H11 | 109.4° | 109.7° |
H2 | C1 | H3 | 109.5° | 109.6° |
H | C | H1 | 109.5° | 109.7° |
H6 | N2 | H7 | 109.5° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | S | N | C10 | 115.6° | 113.5° |
O | S | N | O5 | 128.8° | 132.9° |
O | S | N | C | 165.9° | 156.5° |
O | S | N | C9 | 51.9° | 23.8° |
O | S | C10 | O5 | 130.4° | 133.0° |
O | S | C10 | C11 | 152.0° | 23.5° |
O | S | C10 | C15 | 25.2° | 156.7° |
S | N | C | C9 | 144.9° | 179.7° |
S | N | C | C1 | 156.1° | 124.7° |
S | N | C9 | C8 | 157.6° | 124.7° |
N | S | C10 | O5 | 114.7° | 113.5° |
N | S | C10 | C11 | 93.1° | 90.0° |
N | S | C10 | C15 | 89.6° | 89.7° |
S | N | C9 | H13 | 82.3° | 5.0° |
S | N | C9 | H12 | 37.6° | 115.3° |
S | N | C | H | 83.9° | 115.5° |
S | N | C | H1 | 36.1° | 5.0° |
N | C | C1 | H | 120.0° | 119.7° |
N | C | C1 | H1 | 120.0° | 119.7° |
N | C | C1 | N1 | 58.6° | 49.6° |
C | N | C9 | C8 | 57.7° | 55.5° |
C | N | S | C10 | 78.5° | 90.0° |
C | N | S | O5 | 37.1° | 23.5° |
C | N | C9 | H13 | 62.3° | 175.2° |
C | N | C9 | H12 | 177.8° | 64.5° |
N | C | C1 | H2 | 178.5° | 70.1° |
N | C | C1 | H3 | 61.4° | 169.4° |
N | C | H | H1 | 120.0° | 120.4° |
C | C1 | N1 | H2 | 120.0° | 119.9° |
C | C1 | N1 | H3 | 120.0° | 119.8° |
C | C1 | N1 | S1 | 156.7° | 124.7° |
C | C1 | N1 | C8 | 59.4° | 55.4° |
C1 | C | N | C9 | 59.0° | 55.5° |
C | C1 | H2 | H3 | 120.1° | 120.5° |
C1 | C | H | H1 | 120.1° | 120.6° |
C1 | N1 | S1 | C8 | 141.3° | 179.9° |
C1 | N1 | S1 | O1 | 42.4° | 23.5° |
C1 | N1 | S1 | C2 | 73.1° | 90.0° |
C1 | N1 | S1 | O2 | 171.2° | 156.4° |
C1 | N1 | C8 | C9 | 58.2° | 55.2° |
C1 | N1 | C8 | H10 | 178.2° | 64.5° |
C1 | N1 | C8 | H11 | 61.8° | 175.0° |
N1 | C1 | H2 | H3 | 120.1° | 120.3° |
N1 | C1 | C | H | 61.4° | 70.1° |
N1 | C1 | C | H1 | 178.5° | 169.3° |
N1 | S1 | O1 | C2 | 116.1° | 114.1° |
N1 | S1 | O1 | O2 | 120.8° | 123.0° |
N1 | S1 | C2 | O2 | 114.9° | 113.5° |
N1 | S1 | C2 | C3 | 88.1° | 90.0° |
N1 | S1 | C2 | C7 | 93.5° | 89.7° |
S1 | N1 | C8 | C9 | 157.9° | 124.8° |
S1 | N1 | C8 | H10 | 37.9° | 115.5° |
S1 | N1 | C8 | H11 | 82.0° | 5.0° |
S1 | N1 | C1 | H2 | 36.8° | 115.4° |
S1 | N1 | C1 | H3 | 83.3° | 4.9° |
O1 | S1 | C2 | O2 | 130.1° | 132.9° |
O1 | S1 | C2 | C3 | 156.9° | 23.6° |
O1 | S1 | C2 | C7 | 21.5° | 156.7° |
O1 | S1 | N1 | C8 | 176.3° | 156.4° |
S1 | C2 | C3 | C7 | 178.4° | 179.7° |
S1 | C2 | C3 | C4 | 179.3° | 179.8° |
S1 | C2 | C7 | C6 | 179.5° | 180.0° |
C2 | S1 | N1 | C8 | 68.1° | 90.0° |
S1 | C2 | C7 | H9 | 0.5° | 0.1° |
S1 | C2 | C3 | H4 | 0.7° | 0.0° |
C2 | C3 | C4 | H4 | 180.0° | 179.7° |
C2 | C3 | C4 | C5 | 0.5° | 0.6° |
C3 | C2 | C7 | C6 | 1.2° | 0.3° |
C3 | C2 | S1 | O2 | 26.8° | 156.5° |
C3 | C2 | C7 | H9 | 178.8° | 179.7° |
C2 | C3 | C4 | H5 | 179.5° | 179.7° |
C3 | C4 | C5 | H5 | 180.0° | 179.8° |
C3 | C4 | C5 | N2 | 175.6° | 179.7° |
C3 | C4 | C5 | C6 | 1.7° | 0.3° |
C4 | C3 | C2 | C7 | 1.0° | 0.6° |
C4 | C5 | N2 | C6 | 177.2° | 180.0° |
C4 | C5 | C6 | C7 | 1.5° | 0.0° |
C4 | C5 | C6 | H8 | 178.6° | 180.0° |
C4 | C5 | N2 | H6 | 180.0° | 180.0° |
C4 | C5 | N2 | H7 | 60.0° | 0.0° |
C5 | C4 | C3 | H4 | 179.5° | 179.7° |
N2 | C5 | C6 | C7 | 175.8° | 180.0° |
N2 | C5 | C6 | H8 | 4.2° | 0.0° |
C5 | N2 | H6 | H7 | 120.0° | 180.0° |
N2 | C5 | C4 | H5 | 4.5° | 0.1° |
C5 | C6 | C7 | H8 | 180.0° | 180.0° |
C5 | C6 | C7 | C2 | 0.1° | 0.0° |
C5 | C6 | C7 | H9 | 179.9° | 180.0° |
C6 | C5 | N2 | H6 | 2.8° | 0.0° |
C6 | C5 | N2 | H7 | 117.2° | 180.0° |
C6 | C5 | C4 | H5 | 178.3° | 180.0° |
C6 | C7 | C2 | H9 | 180.0° | 180.0° |
C7 | C2 | S1 | O2 | 151.5° | 23.8° |
C2 | C7 | C6 | H8 | 180.0° | 180.0° |
C7 | C2 | C3 | H4 | 179.0° | 179.7° |
O2 | S1 | N1 | C8 | 47.6° | 23.5° |
N1 | C8 | C9 | H10 | 120.0° | 119.7° |
N1 | C8 | C9 | H11 | 120.0° | 119.9° |
N1 | C8 | C9 | N | 56.1° | 49.5° |
N1 | C8 | C9 | H13 | 63.9° | 169.2° |
N1 | C8 | C9 | H12 | 176.1° | 70.4° |
N1 | C8 | H10 | H11 | 119.9° | 120.5° |
C8 | N1 | C1 | H2 | 179.4° | 64.5° |
C8 | N1 | C1 | H3 | 60.5° | 175.2° |
C8 | C9 | N | H13 | 120.0° | 119.7° |
C8 | C9 | N | H12 | 120.1° | 120.0° |
C8 | C9 | H13 | H12 | 119.9° | 120.5° |
C9 | C8 | H10 | H11 | 119.9° | 120.4° |
C9 | N | S | C10 | 63.7° | 89.7° |
C9 | N | S | O5 | 179.3° | 156.7° |
N | C9 | H13 | H12 | 119.9° | 120.4° |
N | C9 | C8 | H10 | 176.1° | 70.3° |
N | C9 | C8 | H11 | 63.9° | 169.3° |
C9 | N | C | H | 60.9° | 64.3° |
C9 | N | C | H1 | 179.0° | 175.2° |
S | C10 | C11 | C15 | 177.2° | 179.8° |
S | C10 | C11 | C12 | 177.0° | 179.8° |
S | C10 | C15 | C14 | 178.1° | 180.0° |
S | C10 | C15 | H18 | 1.9° | 0.0° |
S | C10 | C11 | H14 | 3.0° | 0.1° |
C10 | C11 | C12 | H14 | 180.0° | 179.8° |
C10 | C11 | C12 | O3 | 172.0° | 179.8° |
C10 | C11 | C12 | C13 | 2.2° | 0.4° |
C11 | C10 | C15 | C14 | 0.9° | 0.3° |
C11 | C10 | S | O5 | 21.6° | 156.4° |
C11 | C10 | C15 | H18 | 179.2° | 179.8° |
C11 | C12 | O3 | C13 | 174.3° | 179.8° |
C11 | C12 | C13 | O4 | 173.5° | 179.7° |
C11 | C12 | C13 | C14 | 3.2° | 0.2° |
C12 | C11 | C10 | C15 | 0.2° | 0.5° |
C11 | C12 | O3 | H15 | 180.0° | 89.7° |
O3 | C12 | C13 | O4 | 12.2° | 0.0° |
O3 | C12 | C13 | C14 | 171.1° | 180.0° |
O3 | C12 | C11 | H14 | 8.0° | 0.0° |
C12 | C13 | O4 | C14 | 176.7° | 179.9° |
C12 | C13 | C14 | C15 | 2.1° | 0.0° |
C12 | C13 | C14 | H17 | 177.9° | 180.0° |
C12 | C13 | O4 | H16 | 180.0° | 89.9° |
C13 | C12 | O3 | H15 | 5.7° | 90.0° |
C13 | C12 | C11 | H14 | 177.8° | 179.7° |
O4 | C13 | C14 | C15 | 174.6° | 179.9° |
O4 | C13 | C14 | H17 | 5.4° | 0.1° |
C13 | C14 | C15 | H17 | 180.0° | 180.0° |
C13 | C14 | C15 | C10 | 0.1° | 0.0° |
C13 | C14 | C15 | H18 | 179.9° | 180.0° |
C14 | C13 | O4 | H16 | 3.3° | 90.0° |
C14 | C15 | C10 | H18 | 180.0° | 179.9° |
C15 | C10 | S | O5 | 155.6° | 23.8° |
C10 | C15 | C14 | H17 | 179.9° | 180.0° |
C15 | C10 | C11 | H14 | 179.8° | 179.7° |
H18 | C15 | C14 | H17 | 0.1° | 0.1° |
H13 | C9 | C8 | H10 | 56.1° | 49.5° |
H13 | C9 | C8 | H11 | 176.0° | 70.9° |
H12 | C9 | C8 | H10 | 63.8° | 169.8° |
H12 | C9 | C8 | H11 | 56.1° | 49.4° |
H2 | C1 | C | H | 58.5° | 170.1° |
H2 | C1 | C | H1 | 61.5° | 49.5° |
H3 | C1 | C | H | 178.6° | 49.7° |
H3 | C1 | C | H1 | 58.5° | 71.0° |
H9 | C7 | C6 | H8 | 0.0° | 0.1° |
H5 | C4 | C3 | H4 | 0.5° | 0.0° |