LJR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N1 | sing | 1.47Å | 1.46Å | |
N1 | S1 | sing | 1.66Å | 1.61Å | |
C2 | S1 | sing | 1.81Å | 1.78Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C4 | C3 | sing | 1.53Å | 1.53Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
S1 | O1 | doub | 1.42Å | 1.43Å | |
S1 | O2 | doub | 1.42Å | 1.43Å | |
C3 | C8 | sing | 1.53Å | 1.53Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C8 | C7 | sing | 1.53Å | 1.53Å | |
C6 | C7 | sing | 1.53Å | 1.52Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C4 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C6 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H8 | sing | 1.09Å | 1.10Å | |
C7 | H9 | sing | 1.09Å | 1.10Å | |
C8 | H10 | sing | 1.09Å | 1.10Å | |
C8 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C1 | H13 | sing | 1.09Å | 1.10Å | |
C1 | H14 | sing | 1.09Å | 1.10Å | |
C2 | H15 | sing | 1.09Å | 1.10Å | |
C2 | H16 | sing | 1.09Å | 1.10Å | |
C3 | H17 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | N1 | S1 | 118.5° | 120.0° |
C1 | N1 | H1 | 107.2° | 120.0° |
N1 | C1 | H12 | 109.5° | 109.4° |
N1 | C1 | H13 | 109.5° | 109.5° |
N1 | C1 | H14 | 109.4° | 109.5° |
N1 | S1 | C2 | 106.1° | 104.5° |
N1 | S1 | O1 | 107.6° | 104.3° |
N1 | S1 | O2 | 107.7° | 104.3° |
S1 | N1 | H1 | 107.2° | 120.0° |
S1 | C2 | C3 | 117.0° | 109.5° |
C2 | S1 | O1 | 108.6° | 110.6° |
C2 | S1 | O2 | 106.8° | 110.5° |
S1 | C2 | H15 | 107.5° | 109.5° |
S1 | C2 | H16 | 107.6° | 109.4° |
C2 | C3 | C4 | 111.8° | 109.5° |
C2 | C3 | C8 | 111.9° | 109.5° |
C3 | C2 | H15 | 107.6° | 109.5° |
C3 | C2 | H16 | 107.6° | 109.4° |
C2 | C3 | H17 | 107.4° | 109.4° |
C3 | C4 | C5 | 112.6° | 109.5° |
C4 | C3 | C8 | 110.8° | 109.4° |
C3 | C4 | H2 | 108.7° | 109.5° |
C3 | C4 | H3 | 108.7° | 109.4° |
C4 | C3 | H17 | 107.3° | 109.5° |
C4 | C5 | C6 | 111.2° | 109.4° |
C5 | C4 | H2 | 108.7° | 109.5° |
C5 | C4 | H3 | 108.7° | 109.4° |
C4 | C5 | H4 | 109.1° | 109.5° |
C4 | C5 | H5 | 109.0° | 109.5° |
O1 | S1 | O2 | 119.3° | 121.0° |
C3 | C8 | C7 | 113.4° | 109.4° |
C3 | C8 | H10 | 108.5° | 109.5° |
C3 | C8 | H11 | 108.5° | 109.5° |
C8 | C3 | H17 | 107.4° | 109.5° |
C5 | C6 | C7 | 110.2° | 109.5° |
C6 | C5 | H4 | 109.0° | 109.5° |
C6 | C5 | H5 | 109.0° | 109.5° |
C5 | C6 | H6 | 109.3° | 109.5° |
C5 | C6 | H7 | 109.3° | 109.5° |
C8 | C7 | C6 | 111.0° | 109.5° |
C8 | C7 | H8 | 109.1° | 109.5° |
C8 | C7 | H9 | 109.0° | 109.4° |
C7 | C8 | H10 | 108.5° | 109.4° |
C7 | C8 | H11 | 108.5° | 109.5° |
C7 | C6 | H6 | 109.3° | 109.4° |
C7 | C6 | H7 | 109.3° | 109.5° |
C6 | C7 | H8 | 109.1° | 109.5° |
C6 | C7 | H9 | 109.1° | 109.5° |
H2 | C4 | H3 | 109.5° | 109.4° |
H4 | C5 | H5 | 109.5° | 109.4° |
H6 | C6 | H7 | 109.5° | 109.5° |
H8 | C7 | H9 | 109.5° | 109.5° |
H10 | C8 | H11 | 109.5° | 109.5° |
H12 | C1 | H13 | 109.4° | 109.5° |
H12 | C1 | H14 | 109.5° | 109.5° |
H13 | C1 | H14 | 109.5° | 109.5° |
H15 | C2 | H16 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | N1 | S1 | H1 | 121.3° | 179.7° |
C1 | N1 | S1 | C2 | 56.2° | 64.7° |
C1 | N1 | S1 | O1 | 172.3° | 179.2° |
C1 | N1 | S1 | O2 | 57.9° | 51.4° |
N1 | C1 | H12 | H13 | 120.0° | 120.0° |
N1 | C1 | H12 | H14 | 120.0° | 120.0° |
N1 | C1 | H13 | H14 | 120.0° | 120.0° |
N1 | S1 | C2 | O1 | 115.4° | 111.7° |
N1 | S1 | C2 | O2 | 114.7° | 111.6° |
N1 | S1 | C2 | C3 | 154.7° | 180.0° |
N1 | S1 | O1 | O2 | 123.0° | 116.8° |
S1 | N1 | C1 | H12 | 180.0° | 60.0° |
S1 | N1 | C1 | H13 | 60.0° | 180.0° |
S1 | N1 | C1 | H14 | 60.0° | 60.0° |
N1 | S1 | C2 | H15 | 33.6° | 59.9° |
N1 | S1 | C2 | H16 | 84.2° | 60.0° |
S1 | C2 | C3 | H15 | 121.0° | 120.1° |
S1 | C2 | C3 | H16 | 121.1° | 120.0° |
S1 | C2 | C3 | C4 | 179.2° | 175.1° |
C2 | S1 | O1 | O2 | 122.6° | 131.4° |
S1 | C2 | C3 | C8 | 54.3° | 65.0° |
C2 | S1 | N1 | H1 | 65.1° | 115.0° |
S1 | C2 | H15 | H16 | 116.6° | 120.0° |
S1 | C2 | C3 | H17 | 63.3° | 55.0° |
C2 | C3 | C4 | C8 | 125.6° | 120.0° |
C2 | C3 | C4 | H17 | 117.5° | 120.0° |
C2 | C3 | C4 | C5 | 176.3° | 180.0° |
C3 | C2 | S1 | O1 | 89.9° | 68.3° |
C3 | C2 | S1 | O2 | 40.0° | 68.4° |
C2 | C3 | C8 | H17 | 117.6° | 120.0° |
C2 | C3 | C8 | C7 | 175.9° | 180.0° |
C2 | C3 | C4 | H2 | 63.2° | 59.9° |
C2 | C3 | C4 | H3 | 55.8° | 60.0° |
C2 | C3 | C8 | H10 | 55.4° | 60.0° |
C2 | C3 | C8 | H11 | 63.5° | 60.0° |
C3 | C2 | H15 | H16 | 116.6° | 120.0° |
C3 | C4 | C5 | H2 | 120.5° | 120.1° |
C3 | C4 | C5 | H3 | 120.5° | 119.9° |
C4 | C3 | C8 | H17 | 116.9° | 120.0° |
C3 | C4 | C5 | C6 | 55.6° | 60.1° |
C4 | C3 | C8 | C7 | 50.5° | 60.0° |
C3 | C4 | H2 | H3 | 118.5° | 120.0° |
C3 | C4 | C5 | H4 | 64.7° | 60.0° |
C3 | C4 | C5 | H5 | 175.8° | 179.9° |
C4 | C3 | C8 | H10 | 70.1° | 179.9° |
C4 | C3 | C8 | H11 | 171.0° | 60.0° |
C4 | C3 | C2 | H15 | 59.7° | 55.0° |
C4 | C3 | C2 | H16 | 58.2° | 65.0° |
C5 | C4 | C3 | C8 | 50.7° | 60.0° |
C4 | C5 | C6 | H4 | 120.3° | 120.0° |
C4 | C5 | C6 | H5 | 120.3° | 120.0° |
C4 | C5 | C6 | C7 | 58.2° | 60.1° |
C5 | C4 | H2 | H3 | 118.6° | 120.0° |
C4 | C5 | H4 | H5 | 119.2° | 120.0° |
C4 | C5 | C6 | H6 | 178.3° | 180.0° |
C4 | C5 | C6 | H7 | 61.9° | 60.0° |
C5 | C4 | C3 | H17 | 66.2° | 60.0° |
O1 | S1 | N1 | H1 | 51.0° | 1.1° |
O1 | S1 | C2 | H15 | 149.1° | 171.6° |
O1 | S1 | C2 | H16 | 31.2° | 51.7° |
O2 | S1 | N1 | H1 | 179.2° | 128.9° |
O2 | S1 | C2 | H15 | 81.1° | 51.7° |
O2 | S1 | C2 | H16 | 161.1° | 171.7° |
C3 | C8 | C7 | H10 | 120.6° | 120.0° |
C3 | C8 | C7 | H11 | 120.6° | 120.0° |
C3 | C8 | C7 | C6 | 54.5° | 60.0° |
C8 | C3 | C4 | H2 | 171.2° | 60.1° |
C8 | C3 | C4 | H3 | 69.7° | 180.0° |
C3 | C8 | C7 | H8 | 174.7° | 60.0° |
C3 | C8 | C7 | H9 | 65.8° | 180.0° |
C3 | C8 | H10 | H11 | 118.2° | 120.1° |
C8 | C3 | C2 | H15 | 175.4° | 175.0° |
C8 | C3 | C2 | H16 | 66.7° | 55.0° |
C5 | C6 | C7 | C8 | 57.3° | 60.0° |
C5 | C6 | C7 | H6 | 120.1° | 120.0° |
C5 | C6 | C7 | H7 | 120.1° | 120.1° |
C6 | C5 | C4 | H2 | 176.0° | 60.0° |
C6 | C5 | C4 | H3 | 64.9° | 180.0° |
C6 | C5 | H4 | H5 | 119.2° | 120.0° |
C5 | C6 | H6 | H7 | 119.7° | 120.0° |
C5 | C6 | C7 | H8 | 177.6° | 59.9° |
C5 | C6 | C7 | H9 | 62.9° | 180.0° |
C8 | C7 | C6 | H8 | 120.2° | 120.0° |
C8 | C7 | C6 | H9 | 120.2° | 119.9° |
C8 | C7 | C6 | H6 | 177.4° | 180.0° |
C8 | C7 | C6 | H7 | 62.8° | 60.0° |
C8 | C7 | H8 | H9 | 119.3° | 120.0° |
C7 | C8 | H10 | H11 | 118.2° | 120.0° |
C7 | C8 | C3 | H17 | 66.5° | 60.0° |
C7 | C6 | C5 | H4 | 62.1° | 60.0° |
C7 | C6 | C5 | H5 | 178.4° | 180.0° |
C7 | C6 | H6 | H7 | 119.7° | 120.0° |
C6 | C7 | H8 | H9 | 119.3° | 120.0° |
C6 | C7 | C8 | H10 | 66.1° | 180.0° |
C6 | C7 | C8 | H11 | 175.0° | 60.0° |
H1 | N1 | C1 | H12 | 58.7° | 120.3° |
H1 | N1 | C1 | H13 | 61.2° | 0.3° |
H1 | N1 | C1 | H14 | 178.7° | 119.7° |
H2 | C4 | C5 | H4 | 55.8° | 180.0° |
H2 | C4 | C5 | H5 | 63.7° | 60.0° |
H2 | C4 | C3 | H17 | 54.3° | 179.9° |
H3 | C4 | C5 | H4 | 174.8° | 60.0° |
H3 | C4 | C5 | H5 | 55.3° | 60.0° |
H3 | C4 | C3 | H17 | 173.3° | 60.0° |
H4 | C5 | C6 | H6 | 58.0° | 60.0° |
H4 | C5 | C6 | H7 | 177.8° | 180.0° |
H5 | C5 | C6 | H6 | 61.5° | 60.0° |
H5 | C5 | C6 | H7 | 58.3° | 60.0° |
H6 | C6 | C7 | H8 | 62.3° | 60.0° |
H6 | C6 | C7 | H9 | 57.2° | 60.0° |
H7 | C6 | C7 | H8 | 57.5° | 180.0° |
H7 | C6 | C7 | H9 | 177.1° | 59.9° |
H8 | C7 | C8 | H10 | 54.1° | 60.0° |
H8 | C7 | C8 | H11 | 64.8° | 180.0° |
H9 | C7 | C8 | H10 | 173.7° | 60.1° |
H9 | C7 | C8 | H11 | 54.8° | 60.0° |
H10 | C8 | C3 | H17 | 173.0° | 59.9° |
H11 | C8 | C3 | H17 | 54.1° | 180.0° |
H12 | C1 | H13 | H14 | 120.0° | 120.1° |
H15 | C2 | C3 | H17 | 57.8° | 65.0° |
H16 | C2 | C3 | H17 | 175.6° | 175.0° |