SXS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C2 | doub | 1.22Å | 1.21Å | |
C2 | N3 | sing | 1.34Å | 1.39Å | |
C2 | C4 | sing | 1.47Å | 1.48Å | |
N3 | S13 | sing | 1.67Å | 1.60Å | |
C4 | C5 | doub | 1.41Å | 1.36Å | Aromatic |
C4 | C12 | sing | 1.40Å | 1.34Å | Aromatic |
C5 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
C7 | N8 | sing | 1.39Å | 1.35Å | |
C7 | C11 | sing | 1.40Å | 1.36Å | Aromatic |
C11 | C12 | doub | 1.36Å | 1.33Å | Aromatic |
C12 | S13 | sing | 1.77Å | 1.71Å | |
S13 | O14 | doub | 1.42Å | 1.47Å | |
S13 | O15 | doub | 1.42Å | 1.46Å | |
N3 | HN3 | sing | 0.97Å | 1.00Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
N8 | HN8 | sing | 0.97Å | 1.00Å | |
N8 | HN8A | sing | 0.97Å | 1.00Å | |
C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C2 | N3 | 125.9° | 120.9° |
O1 | C2 | C4 | 118.3° | 121.0° |
N3 | C2 | C4 | 114.8° | 118.1° |
C2 | N3 | S13 | 107.2° | 105.9° |
C2 | N3 | HN3 | 126.4° | 127.1° |
C2 | C4 | C5 | 129.7° | 129.9° |
C2 | C4 | C12 | 108.9° | 112.5° |
N3 | S13 | C12 | 98.3° | 99.8° |
N3 | S13 | O14 | 114.0° | 107.6° |
N3 | S13 | O15 | 110.5° | 107.6° |
S13 | N3 | HN3 | 126.4° | 127.0° |
C5 | C4 | C12 | 121.3° | 117.6° |
C4 | C5 | C6 | 113.0° | 120.4° |
C4 | C5 | H5 | 123.5° | 119.8° |
C4 | C12 | C11 | 129.8° | 122.1° |
C4 | C12 | S13 | 110.0° | 103.7° |
C5 | C6 | C7 | 121.1° | 120.8° |
C6 | C5 | H5 | 123.5° | 119.8° |
C5 | C6 | H6 | 119.4° | 119.5° |
C6 | C7 | N8 | 111.4° | 120.3° |
C6 | C7 | C11 | 125.7° | 119.4° |
C7 | C6 | H6 | 119.5° | 119.6° |
N8 | C7 | C11 | 122.7° | 120.3° |
C7 | N8 | HN8 | 109.5° | 120.0° |
C7 | N8 | HN8A | 109.5° | 120.0° |
C7 | C11 | C12 | 108.7° | 119.7° |
C7 | C11 | H11 | 125.7° | 120.1° |
C11 | C12 | S13 | 120.0° | 134.2° |
C12 | C11 | H11 | 125.6° | 120.2° |
C12 | S13 | O14 | 106.5° | 107.6° |
C12 | S13 | O15 | 108.4° | 107.3° |
O14 | S13 | O15 | 117.1° | 124.2° |
HN8 | N8 | HN8A | 109.4° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C2 | N3 | C4 | 168.5° | 179.8° |
O1 | C2 | N3 | S13 | 176.8° | 179.9° |
O1 | C2 | C4 | C5 | 3.3° | 0.1° |
O1 | C2 | C4 | C12 | 173.4° | 180.0° |
O1 | C2 | N3 | HN3 | 3.2° | 0.1° |
C2 | N3 | S13 | HN3 | 180.0° | 180.0° |
N3 | C2 | C4 | C5 | 172.7° | 179.8° |
N3 | C2 | C4 | C12 | 4.0° | 0.2° |
C2 | N3 | S13 | C12 | 8.2° | 0.2° |
C2 | N3 | S13 | O14 | 120.5° | 112.0° |
C2 | N3 | S13 | O15 | 105.1° | 112.0° |
C4 | C2 | N3 | S13 | 8.4° | 0.2° |
C2 | C4 | C5 | C12 | 176.4° | 180.0° |
C2 | C4 | C5 | C6 | 176.7° | 179.9° |
C2 | C4 | C12 | C11 | 173.2° | 180.0° |
C2 | C4 | C12 | S13 | 2.1° | 0.1° |
C4 | C2 | N3 | HN3 | 171.7° | 179.7° |
C2 | C4 | C5 | H5 | 3.3° | 0.1° |
N3 | S13 | C12 | C4 | 6.3° | 0.0° |
N3 | S13 | C12 | C11 | 169.5° | 179.8° |
N3 | S13 | C12 | O14 | 118.1° | 112.1° |
N3 | S13 | C12 | O15 | 115.0° | 112.0° |
N3 | S13 | O14 | O15 | 131.2° | 126.7° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | C7 | 4.6° | 0.1° |
C5 | C4 | C12 | C11 | 3.9° | 0.0° |
C5 | C4 | C12 | S13 | 179.1° | 179.9° |
C4 | C5 | C6 | H6 | 175.4° | 180.0° |
C12 | C4 | C5 | C6 | 0.3° | 0.0° |
C4 | C12 | C11 | C7 | 2.9° | 0.0° |
C4 | C12 | C11 | S13 | 174.8° | 179.9° |
C4 | C12 | S13 | O14 | 124.5° | 112.1° |
C4 | C12 | S13 | O15 | 108.6° | 112.0° |
C12 | C4 | C5 | H5 | 179.7° | 179.9° |
C4 | C12 | C11 | H11 | 177.1° | 180.0° |
C5 | C6 | C7 | H6 | 180.0° | 179.9° |
C5 | C6 | C7 | N8 | 177.9° | 180.0° |
C5 | C6 | C7 | C11 | 5.9° | 0.1° |
C6 | C7 | N8 | C11 | 176.4° | 180.0° |
C6 | C7 | C11 | C12 | 1.9° | 0.0° |
C7 | C6 | C5 | H5 | 175.4° | 180.0° |
C6 | C7 | N8 | HN8 | 180.0° | 0.0° |
C6 | C7 | N8 | HN8A | 60.0° | 179.9° |
C6 | C7 | C11 | H11 | 178.0° | 180.0° |
N8 | C7 | C11 | C12 | 177.8° | 180.0° |
N8 | C7 | C6 | H6 | 2.1° | 0.0° |
C7 | N8 | HN8 | HN8A | 120.0° | 179.9° |
N8 | C7 | C11 | H11 | 2.2° | 0.0° |
C7 | C11 | C12 | H11 | 180.0° | 180.0° |
C7 | C11 | C12 | S13 | 177.8° | 179.9° |
C11 | C7 | C6 | H6 | 174.2° | 180.0° |
C11 | C7 | N8 | HN8 | 3.6° | 180.0° |
C11 | C7 | N8 | HN8A | 116.4° | 0.0° |
C11 | C12 | S13 | O14 | 51.3° | 68.0° |
C11 | C12 | S13 | O15 | 75.6° | 67.8° |
C12 | S13 | O14 | O15 | 121.5° | 126.5° |
C12 | S13 | N3 | HN3 | 171.8° | 179.8° |
S13 | C12 | C11 | H11 | 2.2° | 0.2° |
O14 | S13 | N3 | HN3 | 59.5° | 68.0° |
O15 | S13 | N3 | HN3 | 74.9° | 68.0° |
H5 | C5 | C6 | H6 | 4.5° | 0.1° |