TNX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C8 | C7 | sing | 1.51Å | 1.51Å | |
O3 | C3 | sing | 1.43Å | 1.40Å | |
O4 | C4 | sing | 1.43Å | 1.39Å | |
C3 | C4 | sing | 1.53Å | 1.55Å | |
C3 | C2 | sing | 1.50Å | 1.53Å | |
C7 | N2 | sing | 1.35Å | 1.33Å | |
C7 | S7 | doub | 1.71Å | 1.67Å | |
N2 | C2 | sing | 1.40Å | 1.44Å | |
C4 | C5 | sing | 1.53Å | 1.55Å | |
C2 | C1 | doub | 1.31Å | 1.32Å | |
C5 | O5 | sing | 1.43Å | 1.44Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C1 | O5 | sing | 1.35Å | 1.36Å | |
C6 | O6 | sing | 1.43Å | 1.40Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C8 | H83 | sing | 1.09Å | 1.10Å | |
C8 | H81 | sing | 1.09Å | 1.10Å | |
C8 | H82 | sing | 1.09Å | 1.10Å | |
N2 | H2 | sing | 0.97Å | 1.00Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C8 | C7 | N2 | 122.6° | 120.0° |
C8 | C7 | S7 | 121.3° | 120.0° |
C7 | C8 | H83 | 109.5° | 109.5° |
C7 | C8 | H81 | 109.5° | 109.5° |
C7 | C8 | H82 | 109.5° | 109.5° |
O3 | C3 | C4 | 114.0° | 109.5° |
O3 | C3 | C2 | 110.3° | 109.5° |
O3 | C3 | H3 | 110.0° | 109.5° |
C3 | O3 | HO3 | 109.5° | 114.0° |
O4 | C4 | C3 | 108.2° | 109.7° |
O4 | C4 | C5 | 110.7° | 109.7° |
O4 | C4 | H4 | 110.8° | 109.7° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C4 | C3 | C2 | 106.2° | 109.4° |
C3 | C4 | C5 | 109.9° | 108.2° |
C4 | C3 | H3 | 108.0° | 109.5° |
C3 | C4 | H4 | 108.6° | 109.7° |
C3 | C2 | N2 | 119.2° | 118.8° |
C3 | C2 | C1 | 119.8° | 122.4° |
C2 | C3 | H3 | 108.1° | 109.5° |
N2 | C7 | S7 | 116.0° | 120.0° |
C7 | N2 | C2 | 113.3° | 120.0° |
C7 | N2 | H2 | 123.3° | 120.0° |
N2 | C2 | C1 | 120.3° | 118.8° |
C2 | N2 | H2 | 123.3° | 120.0° |
C4 | C5 | O5 | 112.9° | 108.3° |
C4 | C5 | C6 | 109.3° | 109.7° |
C5 | C4 | H4 | 108.6° | 109.8° |
C4 | C5 | H5 | 108.7° | 109.7° |
C2 | C1 | O5 | 118.7° | 123.2° |
C2 | C1 | H1 | 120.7° | 118.4° |
O5 | C5 | C6 | 106.9° | 109.7° |
C5 | O5 | C1 | 114.8° | 117.6° |
O5 | C5 | H5 | 110.0° | 109.7° |
C5 | C6 | O6 | 109.2° | 109.5° |
C6 | C5 | H5 | 108.9° | 109.7° |
C5 | C6 | H62 | 109.5° | 109.5° |
C5 | C6 | H61 | 109.5° | 109.5° |
O5 | C1 | H1 | 120.6° | 118.4° |
O6 | C6 | H62 | 109.5° | 109.5° |
O6 | C6 | H61 | 109.5° | 109.5° |
C6 | O6 | HO6 | 109.5° | 114.0° |
H62 | C6 | H61 | 109.5° | 109.4° |
H83 | C8 | H81 | 109.5° | 109.4° |
H83 | C8 | H82 | 109.5° | 109.5° |
H81 | C8 | H82 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C8 | C7 | N2 | S7 | 177.1° | 180.0° |
C8 | C7 | N2 | C2 | 160.9° | 174.9° |
C7 | C8 | H83 | H81 | 120.0° | 120.0° |
C7 | C8 | H83 | H82 | 120.0° | 120.0° |
C7 | C8 | H81 | H82 | 120.0° | 120.0° |
C8 | C7 | N2 | H2 | 19.1° | 5.0° |
O3 | C3 | C4 | O4 | 74.4° | 73.3° |
O3 | C3 | C4 | C2 | 121.7° | 120.0° |
O3 | C3 | C4 | H3 | 122.5° | 120.0° |
O3 | C3 | C2 | H3 | 120.3° | 120.0° |
O3 | C3 | C2 | N2 | 71.2° | 42.5° |
O3 | C3 | C4 | C5 | 164.6° | 167.0° |
O3 | C3 | C2 | C1 | 118.6° | 137.5° |
O3 | C3 | C4 | H4 | 45.9° | 47.2° |
O4 | C4 | C3 | C5 | 120.9° | 119.7° |
O4 | C4 | C3 | H4 | 120.3° | 120.6° |
O4 | C4 | C3 | C2 | 163.9° | 166.7° |
O4 | C4 | C5 | H4 | 121.9° | 120.6° |
O4 | C4 | C5 | O5 | 175.0° | 177.7° |
O4 | C4 | C5 | C6 | 66.1° | 58.0° |
O4 | C4 | C3 | H3 | 48.1° | 46.7° |
O4 | C4 | C5 | H5 | 52.7° | 62.6° |
C4 | C3 | C2 | H3 | 115.7° | 120.0° |
C4 | C3 | C2 | N2 | 164.8° | 162.5° |
C3 | C4 | C5 | H4 | 118.7° | 119.7° |
C4 | C3 | C2 | C1 | 5.4° | 17.6° |
C3 | C4 | C5 | O5 | 55.6° | 62.7° |
C3 | C4 | C5 | C6 | 174.5° | 177.7° |
C3 | C4 | C5 | H5 | 66.8° | 57.1° |
C4 | C3 | O3 | HO3 | 180.0° | 179.9° |
C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
C3 | C2 | N2 | C7 | 93.9° | 60.0° |
C3 | C2 | N2 | C1 | 170.1° | 179.9° |
C2 | C3 | C4 | C5 | 43.0° | 47.0° |
C3 | C2 | C1 | O5 | 50.4° | 0.5° |
C3 | C2 | C1 | H1 | 129.6° | 179.8° |
C2 | C3 | C4 | H4 | 75.8° | 72.7° |
C3 | C2 | N2 | H2 | 86.1° | 119.9° |
C2 | C3 | O3 | HO3 | 60.6° | 60.1° |
C7 | N2 | C2 | H2 | 180.0° | 180.0° |
C7 | N2 | C2 | C1 | 76.2° | 119.9° |
N2 | C7 | C8 | H83 | 176.9° | 90.0° |
N2 | C7 | C8 | H81 | 63.1° | 150.0° |
N2 | C7 | C8 | H82 | 56.9° | 30.0° |
S7 | C7 | N2 | C2 | 16.2° | 5.0° |
S7 | C7 | C8 | H83 | 0.0° | 90.0° |
S7 | C7 | C8 | H81 | 120.0° | 30.0° |
S7 | C7 | C8 | H82 | 120.0° | 150.0° |
S7 | C7 | N2 | H2 | 163.8° | 175.0° |
N2 | C2 | C1 | O5 | 119.7° | 179.6° |
N2 | C2 | C1 | H1 | 60.3° | 0.1° |
N2 | C2 | C3 | H3 | 49.1° | 77.5° |
C4 | C5 | O5 | C6 | 120.2° | 119.7° |
C4 | C5 | O5 | H5 | 121.6° | 119.7° |
C4 | C5 | C6 | H5 | 118.6° | 120.6° |
C4 | C5 | O5 | C1 | 15.5° | 47.7° |
C4 | C5 | C6 | O6 | 157.5° | 175.0° |
C5 | C4 | C3 | H3 | 72.8° | 73.0° |
C4 | C5 | C6 | H62 | 37.5° | 55.0° |
C4 | C5 | C6 | H61 | 82.6° | 64.9° |
C5 | C4 | O4 | HO4 | 59.5° | 178.8° |
C2 | C1 | O5 | C5 | 37.9° | 16.6° |
C2 | C1 | O5 | H1 | 180.0° | 179.7° |
C1 | C2 | C3 | H3 | 121.1° | 102.4° |
C1 | C2 | N2 | H2 | 103.7° | 60.1° |
O5 | C5 | C6 | H5 | 118.9° | 120.6° |
O5 | C5 | C6 | O6 | 80.0° | 66.2° |
C5 | O5 | C1 | H1 | 142.1° | 163.7° |
O5 | C5 | C4 | H4 | 63.1° | 57.0° |
O5 | C5 | C6 | H62 | 160.1° | 173.8° |
O5 | C5 | C6 | H61 | 40.0° | 53.9° |
C6 | C5 | O5 | C1 | 135.7° | 167.3° |
C5 | C6 | O6 | H62 | 119.9° | 120.0° |
C5 | C6 | O6 | H61 | 120.0° | 120.1° |
C6 | C5 | C4 | H4 | 55.8° | 62.6° |
C5 | C6 | H62 | H61 | 120.2° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
C1 | O5 | C5 | H5 | 106.1° | 72.1° |
O6 | C6 | C5 | H5 | 38.9° | 54.4° |
O6 | C6 | H62 | H61 | 120.1° | 120.0° |
H3 | C3 | C4 | H4 | 168.4° | 167.3° |
H3 | C3 | O3 | HO3 | 58.6° | 59.9° |
H4 | C4 | C5 | H5 | 174.5° | 176.8° |
H4 | C4 | O4 | HO4 | 61.1° | 60.6° |
H5 | C5 | C6 | H62 | 81.0° | 65.6° |
H5 | C5 | C6 | H61 | 158.8° | 174.5° |
H62 | C6 | O6 | HO6 | 60.0° | 60.0° |
H61 | C6 | O6 | HO6 | 60.1° | 59.9° |
H83 | C8 | H81 | H82 | 120.0° | 119.9° |