2AX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S | C2 | sing | 1.82Å | 1.79Å | |
S | C3 | sing | 1.81Å | 1.86Å | |
O | C4 | doub | 1.21Å | 1.22Å | |
C2 | C1 | sing | 1.51Å | 1.52Å | |
C4 | C3 | sing | 1.52Å | 1.52Å | |
C4 | C5 | sing | 1.47Å | 1.46Å | |
C1 | C | sing | 1.53Å | 1.51Å | |
C1 | C13 | sing | 1.52Å | 1.52Å | |
C3 | C11 | sing | 1.49Å | 1.59Å | |
C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
C6 | N | sing | 1.32Å | 1.34Å | Aromatic |
C5 | C9 | sing | 1.41Å | 1.39Å | Aromatic |
C13 | C12 | sing | 1.54Å | 1.52Å | |
C13 | C14 | sing | 1.51Å | 1.53Å | |
N | C7 | doub | 1.32Å | 1.35Å | Aromatic |
C12 | C11 | sing | 1.52Å | 1.49Å | |
C11 | C10 | sing | 1.52Å | 1.51Å | |
C9 | C10 | sing | 1.48Å | 1.45Å | |
C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
C14 | O2 | doub | 1.21Å | 1.19Å | |
C14 | O3 | sing | 1.34Å | 1.31Å | |
C10 | O1 | doub | 1.21Å | 1.22Å | |
C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
C6 | H1 | sing | 1.08Å | 1.08Å | |
C7 | H2 | sing | 1.08Å | 1.08Å | |
C8 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
O3 | H5 | sing | 0.97Å | 0.95Å | |
C1 | H6 | sing | 1.09Å | 1.10Å | |
C | H7 | sing | 1.09Å | 1.10Å | |
C | H8 | sing | 1.09Å | 1.10Å | |
C | H9 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
C12 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C3 | H13 | sing | 1.09Å | 1.10Å | |
C2 | H14 | sing | 1.09Å | 1.10Å | |
C2 | H15 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | S | C3 | 109.9° | 102.8° |
S | C2 | C1 | 113.9° | 109.6° |
S | C2 | H14 | 108.4° | 109.5° |
S | C2 | H15 | 108.3° | 109.5° |
S | C3 | C4 | 110.1° | 109.1° |
S | C3 | C11 | 123.0° | 113.0° |
S | C3 | H13 | 100.3° | 107.7° |
O | C4 | C3 | 121.9° | 120.9° |
O | C4 | C5 | 118.9° | 120.9° |
C2 | C1 | C | 107.3° | 108.0° |
C2 | C1 | C13 | 110.6° | 117.0° |
C2 | C1 | H6 | 110.2° | 108.0° |
C1 | C2 | H14 | 108.3° | 109.5° |
C1 | C2 | H15 | 108.3° | 109.5° |
C3 | C4 | C5 | 118.8° | 118.2° |
C4 | C3 | C11 | 115.0° | 110.5° |
C4 | C3 | H13 | 102.5° | 108.2° |
C4 | C5 | C6 | 117.7° | 121.6° |
C4 | C5 | C9 | 123.9° | 119.5° |
C | C1 | C13 | 108.1° | 107.9° |
C | C1 | H6 | 110.4° | 107.7° |
C1 | C | H7 | 109.5° | 109.5° |
C1 | C | H8 | 109.5° | 109.5° |
C1 | C | H9 | 109.5° | 109.5° |
C1 | C13 | C12 | 108.1° | 108.6° |
C1 | C13 | C14 | 110.3° | 109.7° |
C1 | C13 | H4 | 109.1° | 109.8° |
C13 | C1 | H6 | 110.2° | 107.9° |
C3 | C11 | C12 | 116.4° | 118.5° |
C3 | C11 | C10 | 118.5° | 110.1° |
C3 | C11 | H12 | 103.5° | 106.0° |
C11 | C3 | H13 | 102.0° | 108.2° |
C5 | C6 | N | 123.5° | 120.1° |
C6 | C5 | C9 | 118.3° | 118.9° |
C5 | C6 | H1 | 118.3° | 120.0° |
C6 | N | C7 | 117.2° | 122.5° |
N | C6 | H1 | 118.3° | 119.9° |
C5 | C9 | C10 | 121.2° | 119.6° |
C5 | C9 | C8 | 119.7° | 118.6° |
C12 | C13 | C14 | 111.3° | 109.6° |
C13 | C12 | C11 | 106.2° | 110.5° |
C12 | C13 | H4 | 109.1° | 109.6° |
C13 | C12 | H10 | 110.3° | 109.2° |
C13 | C12 | H11 | 110.3° | 109.3° |
C13 | C14 | O2 | 125.3° | 120.0° |
C13 | C14 | O3 | 117.3° | 120.0° |
C14 | C13 | H4 | 109.0° | 109.6° |
N | C7 | C8 | 123.2° | 121.4° |
N | C7 | H2 | 118.4° | 119.3° |
C12 | C11 | C10 | 108.1° | 109.0° |
C11 | C12 | H10 | 110.3° | 109.3° |
C11 | C12 | H11 | 110.3° | 109.4° |
C12 | C11 | H12 | 104.4° | 106.4° |
C11 | C10 | C9 | 118.1° | 117.6° |
C11 | C10 | O1 | 118.9° | 121.2° |
C10 | C11 | H12 | 104.2° | 106.1° |
C10 | C9 | C8 | 119.0° | 121.8° |
C9 | C10 | O1 | 122.7° | 121.2° |
C9 | C8 | C7 | 118.1° | 118.5° |
C9 | C8 | H3 | 121.0° | 120.8° |
O2 | C14 | O3 | 117.4° | 120.0° |
C14 | O3 | H5 | 109.5° | 117.0° |
C8 | C7 | H2 | 118.4° | 119.3° |
C7 | C8 | H3 | 120.9° | 120.7° |
H7 | C | H8 | 109.5° | 109.5° |
H7 | C | H9 | 109.4° | 109.5° |
H8 | C | H9 | 109.5° | 109.5° |
H10 | C12 | H11 | 109.5° | 109.1° |
H14 | C2 | H15 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S | C2 | C1 | H14 | 120.7° | 120.0° |
S | C2 | C1 | H15 | 120.6° | 120.0° |
C2 | S | C3 | C4 | 127.2° | 57.2° |
S | C2 | C1 | C | 167.4° | 166.1° |
S | C2 | C1 | C13 | 49.7° | 44.2° |
C2 | S | C3 | C11 | 13.5° | 66.1° |
S | C2 | C1 | H6 | 72.4° | 77.6° |
C2 | S | C3 | H13 | 125.3° | 174.4° |
S | C2 | H14 | H15 | 118.0° | 119.9° |
S | C3 | C4 | O | 30.8° | 12.2° |
C3 | S | C2 | C1 | 70.2° | 90.3° |
S | C3 | C4 | C11 | 144.1° | 124.8° |
S | C3 | C4 | H13 | 106.0° | 116.9° |
S | C3 | C4 | C5 | 155.9° | 167.5° |
S | C3 | C11 | H13 | 110.8° | 119.2° |
S | C3 | C11 | C12 | 2.5° | 52.2° |
S | C3 | C11 | C10 | 134.1° | 178.5° |
S | C3 | C11 | H12 | 111.3° | 67.1° |
C3 | S | C2 | H14 | 50.4° | 149.7° |
C3 | S | C2 | H15 | 169.1° | 29.8° |
O | C4 | C3 | C5 | 173.3° | 179.7° |
O | C4 | C3 | C11 | 174.9° | 137.0° |
O | C4 | C5 | C6 | 11.8° | 14.0° |
O | C4 | C5 | C9 | 172.5° | 165.9° |
O | C4 | C3 | H13 | 75.2° | 104.7° |
C2 | C1 | C | C13 | 119.3° | 127.4° |
C2 | C1 | C | H6 | 120.1° | 116.4° |
C2 | C1 | C13 | H6 | 122.1° | 121.9° |
C2 | C1 | C13 | C12 | 46.3° | 43.8° |
C2 | C1 | C13 | C14 | 168.2° | 163.5° |
C2 | C1 | C13 | H4 | 72.1° | 76.0° |
C2 | C1 | C | H7 | 180.0° | 73.9° |
C2 | C1 | C | H8 | 60.0° | 46.0° |
C2 | C1 | C | H9 | 60.0° | 166.1° |
C1 | C2 | H14 | H15 | 118.0° | 120.0° |
C4 | C3 | C11 | H13 | 110.1° | 118.3° |
C3 | C4 | C5 | C6 | 161.7° | 166.3° |
C3 | C4 | C5 | C9 | 14.0° | 13.8° |
C4 | C3 | C11 | C12 | 136.5° | 70.4° |
C4 | C3 | C11 | C10 | 4.9° | 56.0° |
C4 | C3 | C11 | H12 | 109.7° | 170.3° |
C5 | C4 | C3 | C11 | 11.8° | 42.7° |
C4 | C5 | C6 | C9 | 176.0° | 179.9° |
C4 | C5 | C6 | N | 174.1° | 179.7° |
C4 | C5 | C9 | C10 | 2.6° | 0.1° |
C4 | C5 | C9 | C8 | 174.8° | 179.7° |
C4 | C5 | C6 | H1 | 5.9° | 0.3° |
C5 | C4 | C3 | H13 | 98.1° | 75.6° |
C | C1 | C13 | H6 | 120.7° | 116.2° |
C | C1 | C13 | C12 | 70.9° | 78.1° |
C | C1 | C13 | C14 | 51.0° | 41.6° |
C | C1 | C13 | H4 | 170.7° | 162.0° |
C1 | C | H7 | H8 | 120.0° | 120.0° |
C1 | C | H7 | H9 | 120.0° | 120.0° |
C1 | C | H8 | H9 | 120.0° | 120.0° |
C | C1 | C2 | H14 | 46.7° | 73.9° |
C | C1 | C2 | H15 | 72.0° | 46.1° |
C1 | C13 | C12 | C14 | 121.3° | 119.8° |
C1 | C13 | C12 | H4 | 118.4° | 119.9° |
C1 | C13 | C14 | H4 | 119.7° | 120.6° |
C1 | C13 | C12 | C11 | 118.0° | 101.4° |
C1 | C13 | C14 | O2 | 72.6° | 95.3° |
C1 | C13 | C14 | O3 | 107.5° | 84.6° |
C13 | C1 | C | H7 | 60.7° | 53.4° |
C13 | C1 | C | H8 | 59.4° | 173.4° |
C13 | C1 | C | H9 | 179.4° | 66.6° |
C1 | C13 | C12 | H10 | 1.5° | 18.9° |
C1 | C13 | C12 | H11 | 122.5° | 138.2° |
C13 | C1 | C2 | H14 | 71.0° | 164.2° |
C13 | C1 | C2 | H15 | 170.4° | 75.8° |
C3 | C11 | C12 | C13 | 60.0° | 78.1° |
C3 | C11 | C12 | C10 | 136.2° | 126.9° |
C3 | C11 | C12 | H12 | 113.3° | 119.1° |
C3 | C11 | C10 | H12 | 114.3° | 114.3° |
C3 | C11 | C10 | C9 | 20.7° | 44.9° |
C3 | C11 | C10 | O1 | 165.8° | 135.1° |
C3 | C11 | C12 | H10 | 59.5° | 42.2° |
C3 | C11 | C12 | H11 | 179.5° | 161.6° |
C5 | C6 | N | H1 | 180.0° | 180.0° |
C5 | C6 | N | C7 | 1.4° | 0.0° |
C6 | C5 | C9 | C10 | 178.3° | 180.0° |
C6 | C5 | C9 | C8 | 0.9° | 0.2° |
N | C6 | C5 | C9 | 1.9° | 0.2° |
C6 | N | C7 | C8 | 0.1° | 0.3° |
C6 | N | C7 | H2 | 179.9° | 179.7° |
C5 | C9 | C10 | C11 | 20.2° | 16.2° |
C5 | C9 | C10 | C8 | 177.4° | 179.8° |
C5 | C9 | C10 | O1 | 166.6° | 163.8° |
C5 | C9 | C8 | C7 | 0.3° | 0.1° |
C9 | C5 | C6 | H1 | 178.2° | 179.8° |
C5 | C9 | C8 | H3 | 179.8° | 179.9° |
C12 | C13 | C14 | H4 | 120.3° | 120.3° |
C13 | C12 | C11 | H10 | 119.5° | 120.2° |
C13 | C12 | C11 | H11 | 119.5° | 120.3° |
C13 | C12 | C11 | C10 | 163.8° | 155.1° |
C12 | C13 | C14 | O2 | 167.4° | 23.8° |
C12 | C13 | C14 | O3 | 12.4° | 156.2° |
C12 | C13 | C1 | H6 | 168.4° | 165.7° |
C13 | C12 | H10 | H11 | 121.5° | 119.4° |
C13 | C12 | C11 | H12 | 53.3° | 41.0° |
C14 | C13 | C12 | C11 | 120.7° | 138.8° |
C13 | C14 | O2 | O3 | 179.8° | 179.9° |
C13 | C14 | O3 | H5 | 179.9° | 180.0° |
C14 | C13 | C1 | H6 | 69.7° | 74.6° |
C14 | C13 | C12 | H10 | 119.8° | 100.9° |
C14 | C13 | C12 | H11 | 1.2° | 18.4° |
N | C7 | C8 | C9 | 0.7° | 0.3° |
N | C7 | C8 | H2 | 180.0° | 180.0° |
C7 | N | C6 | H1 | 178.6° | 180.0° |
N | C7 | C8 | H3 | 179.3° | 179.7° |
C12 | C11 | C10 | H12 | 110.6° | 114.2° |
C12 | C11 | C10 | C9 | 155.9° | 86.6° |
C12 | C11 | C10 | O1 | 30.7° | 93.4° |
C11 | C12 | C13 | H4 | 0.5° | 18.6° |
C11 | C12 | H10 | H11 | 121.5° | 119.6° |
C12 | C11 | C3 | H13 | 113.4° | 171.3° |
C11 | C10 | C9 | O1 | 173.2° | 180.0° |
C11 | C10 | C9 | C8 | 157.2° | 163.6° |
C10 | C11 | C12 | H10 | 76.7° | 84.7° |
C10 | C11 | C12 | H11 | 44.3° | 34.7° |
C10 | C11 | C3 | H13 | 115.1° | 62.3° |
C10 | C9 | C8 | C7 | 177.2° | 179.7° |
C10 | C9 | C8 | H3 | 2.8° | 0.3° |
C9 | C10 | C11 | H12 | 93.6° | 159.1° |
C8 | C9 | C10 | O1 | 16.0° | 16.4° |
C9 | C8 | C7 | H3 | 180.0° | 180.0° |
C9 | C8 | C7 | H2 | 179.2° | 179.7° |
O2 | C14 | C13 | H4 | 47.1° | 144.1° |
O2 | C14 | O3 | H5 | 0.0° | 0.0° |
O3 | C14 | C13 | H4 | 132.7° | 36.0° |
O1 | C10 | C11 | H12 | 79.9° | 20.9° |
H2 | C7 | C8 | H3 | 0.7° | 0.3° |
H4 | C13 | C1 | H6 | 50.0° | 45.9° |
H4 | C13 | C12 | H10 | 119.9° | 138.8° |
H4 | C13 | C12 | H11 | 119.1° | 101.8° |
H6 | C1 | C | H7 | 59.9° | 169.7° |
H6 | C1 | C | H8 | 180.0° | 70.4° |
H6 | C1 | C | H9 | 60.0° | 49.6° |
H6 | C1 | C2 | H14 | 166.9° | 42.4° |
H6 | C1 | C2 | H15 | 48.2° | 162.3° |
H7 | C | H8 | H9 | 120.0° | 120.0° |
H10 | C12 | C11 | H12 | 172.8° | 161.3° |
H11 | C12 | C11 | H12 | 66.2° | 79.3° |
H12 | C11 | C3 | H13 | 0.4° | 52.0° |