TTZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O7 | H7 | sing | 0.97Å | 0.95Å | |
O7 | C7 | sing | 1.41Å | 1.40Å | |
C7 | H7C1 | sing | 1.09Å | 1.12Å | |
C7 | H7C2 | sing | 1.09Å | 1.11Å | |
C7 | C5A | sing | 1.53Å | 1.51Å | |
C5A | O5A | sing | 1.43Å | 1.41Å | |
C5A | C4A | sing | 1.54Å | 1.53Å | |
C5A | C6A | sing | 1.55Å | 1.53Å | |
O5A | H5A | sing | 0.97Å | 0.95Å | |
C4A | O4A | sing | 1.42Å | 1.43Å | |
C4A | C3A | sing | 1.53Å | 1.54Å | |
C4A | H4A | sing | 1.10Å | 1.11Å | |
O4A | HA | sing | 0.97Å | 0.95Å | |
C3A | O3A | sing | 1.42Å | 1.43Å | |
C3A | C2A | sing | 1.53Å | 1.54Å | |
C3A | H3A | sing | 1.10Å | 1.11Å | |
O3A | HB | sing | 0.97Å | 0.95Å | |
C2A | S1 | sing | 1.80Å | 1.78Å | |
C2A | C6A | sing | 1.54Å | 1.53Å | |
C2A | H2A | sing | 1.10Å | 1.12Å | |
S1 | C1A | sing | 1.75Å | 1.71Å | |
C6A | N1 | sing | 1.47Å | 1.49Å | |
C6A | H6 | sing | 1.10Å | 1.11Å | |
N1 | C1A | doub | 1.29Å | 1.26Å | |
C1A | N1' | sing | 1.36Å | 1.35Å | |
N1' | C1 | sing | 1.45Å | 1.45Å | |
N1' | H1' | sing | 0.99Å | 1.02Å | |
C1 | C2 | sing | 1.53Å | 1.54Å | |
C1 | O5 | sing | 1.43Å | 1.45Å | |
C1 | H1 | sing | 1.10Å | 1.12Å | |
C2 | O2 | sing | 1.42Å | 1.43Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C2 | H2 | sing | 1.10Å | 1.12Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O5 | C5 | sing | 1.43Å | 1.43Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C5 | C4 | sing | 1.53Å | 1.52Å | |
C5 | H5 | sing | 1.10Å | 1.11Å | |
C6 | O6 | sing | 1.41Å | 1.44Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
C4 | O4 | sing | 1.42Å | 1.42Å | |
C4 | C3 | sing | 1.53Å | 1.53Å | |
C4 | H4 | sing | 1.10Å | 1.11Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C3 | O3 | sing | 1.43Å | 1.40Å | |
C3 | H3 | sing | 1.10Å | 1.11Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
H7 | O7 | C7 | 112.6° | 107.2° |
O7 | C7 | H7C1 | 111.1° | 109.6° |
O7 | C7 | H7C2 | 111.1° | 109.6° |
O7 | C7 | C5A | 112.6° | 108.3° |
H7C1 | C7 | H7C2 | 99.3° | 110.2° |
H7C1 | C7 | C5A | 111.1° | 109.6° |
H7C2 | C7 | C5A | 111.1° | 109.6° |
C7 | C5A | O5A | 102.5° | 107.7° |
C7 | C5A | C4A | 116.2° | 113.4° |
C7 | C5A | C6A | 116.5° | 115.3° |
O5A | C5A | C4A | 107.9° | 108.7° |
O5A | C5A | C6A | 107.4° | 109.8° |
C5A | O5A | H5A | 102.5° | 106.5° |
C4A | C5A | C6A | 105.7° | 101.8° |
C5A | C4A | O4A | 114.0° | 113.0° |
C5A | C4A | C3A | 106.7° | 103.4° |
C5A | C4A | H4A | 108.4° | 111.5° |
C5A | C6A | C2A | 106.8° | 106.2° |
C5A | C6A | N1 | 113.9° | 112.4° |
C5A | C6A | H6 | 106.5° | 109.4° |
O4A | C4A | C3A | 109.4° | 110.4° |
O4A | C4A | H4A | 105.5° | 107.0° |
C4A | O4A | HA | 114.0° | 107.0° |
C3A | C4A | H4A | 113.0° | 111.5° |
C4A | C3A | O3A | 114.4° | 109.9° |
C4A | C3A | C2A | 106.4° | 103.8° |
C4A | C3A | H3A | 110.0° | 111.0° |
O3A | C3A | C2A | 114.1° | 110.9° |
O3A | C3A | H3A | 101.6° | 107.5° |
C3A | O3A | HB | 114.3° | 106.8° |
C2A | C3A | H3A | 110.3° | 113.7° |
C3A | C2A | S1 | 112.4° | 113.0° |
C3A | C2A | C6A | 102.5° | 106.4° |
C3A | C2A | H2A | 110.6° | 112.1° |
S1 | C2A | C6A | 104.7° | 105.6° |
S1 | C2A | H2A | 108.7° | 108.7° |
C2A | S1 | C1A | 89.9° | 91.9° |
C6A | C2A | H2A | 117.7° | 110.9° |
C2A | C6A | N1 | 103.2° | 112.2° |
C2A | C6A | H6 | 116.6° | 108.8° |
S1 | C1A | N1 | 112.8° | 117.4° |
S1 | C1A | N1' | 126.7° | 116.1° |
N1 | C6A | H6 | 109.9° | 107.7° |
C6A | N1 | C1A | 117.4° | 112.3° |
N1 | C1A | N1' | 120.4° | 126.5° |
C1A | N1' | C1 | 125.9° | 120.7° |
C1A | N1' | H1' | 106.4° | 116.9° |
C1 | N1' | H1' | 106.4° | 122.3° |
N1' | C1 | C2 | 111.3° | 112.1° |
N1' | C1 | O5 | 110.2° | 112.0° |
N1' | C1 | H1 | 107.8° | 106.5° |
C2 | C1 | O5 | 109.6° | 110.5° |
C2 | C1 | H1 | 108.4° | 108.5° |
C1 | C2 | O2 | 110.4° | 110.9° |
C1 | C2 | C3 | 112.3° | 111.9° |
C1 | C2 | H2 | 106.9° | 109.0° |
O5 | C1 | H1 | 109.6° | 107.0° |
C1 | O5 | C5 | 117.0° | 114.1° |
O2 | C2 | C3 | 109.6° | 109.7° |
O2 | C2 | H2 | 109.8° | 106.8° |
C2 | O2 | HO2 | 110.4° | 106.6° |
C3 | C2 | H2 | 107.7° | 108.4° |
C2 | C3 | C4 | 107.1° | 110.6° |
C2 | C3 | O3 | 110.6° | 109.0° |
C2 | C3 | H3 | 110.3° | 111.3° |
O5 | C5 | C6 | 108.0° | 106.9° |
O5 | C5 | C4 | 110.1° | 111.0° |
O5 | C5 | H5 | 110.0° | 109.6° |
C6 | C5 | C4 | 109.5° | 112.0° |
C6 | C5 | H5 | 110.6° | 106.9° |
C5 | C6 | O6 | 109.7° | 108.6° |
C5 | C6 | H61 | 112.1° | 109.9° |
C5 | C6 | H62 | 112.1° | 109.9° |
C4 | C5 | H5 | 108.6° | 110.3° |
C5 | C4 | O4 | 110.8° | 110.3° |
C5 | C4 | C3 | 110.4° | 111.1° |
C5 | C4 | H4 | 109.2° | 110.4° |
O6 | C6 | H61 | 112.1° | 109.4° |
O6 | C6 | H62 | 112.1° | 109.3° |
C6 | O6 | HO6 | 109.7° | 107.1° |
H61 | C6 | H62 | 98.3° | 109.7° |
O4 | C4 | C3 | 113.0° | 108.0° |
O4 | C4 | H4 | 106.4° | 107.4° |
C4 | O4 | HO4 | 113.0° | 106.6° |
C3 | C4 | H4 | 106.8° | 109.5° |
C4 | C3 | O3 | 109.5° | 108.3° |
C4 | C3 | H3 | 111.4° | 111.3° |
O3 | C3 | H3 | 107.9° | 106.1° |
C3 | O3 | HO3 | 110.7° | 106.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
H7 | O7 | C7 | H7C1 | 54.7° | 24.3° |
H7 | O7 | C7 | H7C2 | 54.8° | 145.3° |
H7 | O7 | C7 | C5A | 180.0° | 95.2° |
O7 | C7 | H7C1 | H7C2 | 117.0° | 120.7° |
O7 | C7 | H7C1 | C5A | 126.1° | 118.7° |
O7 | C7 | H7C2 | C5A | 126.1° | 118.7° |
O7 | C7 | C5A | O5A | 179.1° | 62.5° |
O7 | C7 | C5A | C4A | 63.5° | 177.2° |
O7 | C7 | C5A | C6A | 62.2° | 60.4° |
H7C1 | C7 | H7C2 | C5A | 117.0° | 120.6° |
H7C1 | C7 | C5A | O5A | 55.7° | 57.1° |
H7C1 | C7 | C5A | C4A | 61.8° | 63.3° |
H7C1 | C7 | C5A | C6A | 172.5° | 180.0° |
H7C2 | C7 | C5A | O5A | 53.9° | 178.1° |
H7C2 | C7 | C5A | C4A | 171.3° | 57.7° |
H7C2 | C7 | C5A | C6A | 63.0° | 59.1° |
C7 | C5A | O5A | C4A | 123.2° | 123.3° |
C7 | C5A | O5A | C6A | 123.3° | 126.2° |
C7 | C5A | C4A | C6A | 131.0° | 124.4° |
C7 | C5A | O5A | H5A | 180.0° | 106.8° |
C7 | C5A | C4A | O4A | 12.9° | 37.1° |
C7 | C5A | C4A | C3A | 133.8° | 82.3° |
C7 | C5A | C4A | H4A | 104.2° | 157.7° |
C7 | C5A | C6A | C2A | 154.0° | 94.6° |
C7 | C5A | C6A | N1 | 40.7° | 28.4° |
C7 | C5A | C6A | H6 | 80.7° | 148.0° |
O5A | C5A | C4A | C6A | 114.7° | 115.8° |
O5A | C5A | C4A | O4A | 127.3° | 82.7° |
O5A | C5A | C4A | C3A | 111.9° | 157.9° |
O5A | C5A | C4A | H4A | 10.1° | 37.9° |
O5A | C5A | C6A | C2A | 91.8° | 143.6° |
O5A | C5A | C6A | N1 | 154.8° | 93.3° |
O5A | C5A | C6A | H6 | 33.5° | 26.3° |
C4A | C5A | O5A | H5A | 56.8° | 16.5° |
C5A | C4A | O4A | C3A | 119.3° | 115.3° |
C5A | C4A | O4A | H4A | 118.8° | 123.1° |
C5A | C4A | C3A | H4A | 119.0° | 120.0° |
C5A | C4A | O4A | HA | 180.0° | 43.2° |
C5A | C4A | C3A | O3A | 145.2° | 158.4° |
C5A | C4A | C3A | C2A | 18.3° | 39.8° |
C5A | C4A | C3A | H3A | 101.2° | 82.8° |
C4A | C5A | C6A | C2A | 23.2° | 28.6° |
C4A | C5A | C6A | N1 | 90.1° | 151.6° |
C4A | C5A | C6A | H6 | 148.5° | 88.8° |
C6A | C5A | O5A | H5A | 56.7° | 127.1° |
C6A | C5A | C4A | O4A | 118.1° | 161.5° |
C6A | C5A | C4A | C3A | 2.8° | 42.1° |
C6A | C5A | C4A | H4A | 124.8° | 77.9° |
C5A | C6A | C2A | C3A | 34.0° | 4.6° |
C5A | C6A | C2A | S1 | 151.5° | 115.7° |
C5A | C6A | C2A | N1 | 120.4° | 123.2° |
C5A | C6A | C2A | H6 | 119.0° | 117.7° |
C5A | C6A | C2A | H2A | 87.6° | 126.8° |
C5A | C6A | N1 | H6 | 119.5° | 120.6° |
C5A | C6A | N1 | C1A | 131.5° | 114.6° |
O4A | C4A | C3A | H4A | 117.3° | 118.8° |
O4A | C4A | C3A | O3A | 91.1° | 80.4° |
O4A | C4A | C3A | C2A | 142.0° | 161.0° |
O4A | C4A | C3A | H3A | 22.6° | 38.4° |
C3A | C4A | O4A | HA | 60.7° | 158.5° |
C4A | C3A | O3A | C2A | 122.8° | 114.2° |
C4A | C3A | O3A | H3A | 118.5° | 120.9° |
C4A | C3A | C2A | H3A | 119.3° | 120.8° |
C4A | C3A | O3A | HB | 180.0° | 160.7° |
C4A | C3A | C2A | S1 | 143.8° | 137.0° |
C4A | C3A | C2A | C6A | 32.0° | 21.5° |
C4A | C3A | C2A | H2A | 94.4° | 99.9° |
H4A | C4A | O4A | HA | 61.2° | 79.9° |
H4A | C4A | C3A | O3A | 26.2° | 38.4° |
H4A | C4A | C3A | C2A | 100.7° | 80.2° |
H4A | C4A | C3A | H3A | 139.8° | 157.2° |
O3A | C3A | C2A | H3A | 113.6° | 121.3° |
O3A | C3A | C2A | S1 | 89.1° | 105.1° |
O3A | C3A | C2A | C6A | 159.0° | 139.4° |
O3A | C3A | C2A | H2A | 32.7° | 18.1° |
C2A | C3A | O3A | HB | 57.2° | 85.2° |
C3A | C2A | S1 | C6A | 110.5° | 116.0° |
C3A | C2A | S1 | H2A | 122.8° | 125.0° |
C3A | C2A | C6A | H2A | 121.6° | 122.1° |
C3A | C2A | S1 | C1A | 78.7° | 122.2° |
C3A | C2A | C6A | N1 | 86.4° | 127.9° |
C3A | C2A | C6A | H6 | 153.0° | 113.1° |
H3A | C3A | O3A | HB | 61.5° | 39.7° |
H3A | C3A | C2A | S1 | 24.5° | 16.2° |
H3A | C3A | C2A | C6A | 87.3° | 99.3° |
H3A | C3A | C2A | H2A | 146.3° | 139.4° |
S1 | C2A | C6A | H2A | 120.8° | 117.5° |
S1 | C2A | C6A | N1 | 31.1° | 7.5° |
S1 | C2A | C6A | H6 | 89.5° | 126.5° |
C2A | S1 | C1A | N1 | 24.6° | 4.1° |
C2A | S1 | C1A | N1' | 151.1° | 176.0° |
C6A | C2A | S1 | C1A | 31.8° | 6.2° |
C2A | C6A | N1 | H6 | 125.1° | 119.7° |
C2A | C6A | N1 | C1A | 16.1° | 5.1° |
H2A | C2A | S1 | C1A | 158.5° | 112.8° |
H2A | C2A | C6A | N1 | 152.0° | 110.0° |
H2A | C2A | C6A | H6 | 31.3° | 9.0° |
S1 | C1A | N1 | C6A | 8.4° | 0.1° |
S1 | C1A | N1 | N1' | 176.0° | 179.8° |
S1 | C1A | N1' | C1 | 170.5° | 179.8° |
S1 | C1A | N1' | H1' | 45.3° | 0.2° |
C6A | N1 | C1A | N1' | 167.5° | 179.9° |
H6 | C6A | N1 | C1A | 109.0° | 124.8° |
N1 | C1A | N1' | C1 | 4.9° | 0.0° |
N1 | C1A | N1' | H1' | 130.1° | 180.0° |
C1A | N1' | C1 | H1' | 125.3° | 179.9° |
C1A | N1' | C1 | C2 | 115.7° | 178.5° |
C1A | N1' | C1 | O5 | 122.5° | 56.6° |
C1A | N1' | C1 | H1 | 3.0° | 60.0° |
N1' | C1 | C2 | O5 | 122.1° | 125.6° |
N1' | C1 | C2 | H1 | 118.4° | 117.3° |
N1' | C1 | O5 | H1 | 118.4° | 116.3° |
N1' | C1 | C2 | O2 | 52.9° | 51.0° |
N1' | C1 | C2 | C3 | 69.7° | 71.8° |
N1' | C1 | C2 | H2 | 172.3° | 168.2° |
N1' | C1 | O5 | C5 | 71.0° | 66.8° |
H1' | N1' | C1 | C2 | 9.6° | 1.5° |
H1' | N1' | C1 | O5 | 112.2° | 123.3° |
H1' | N1' | C1 | H1 | 128.3° | 120.1° |
C2 | C1 | O5 | H1 | 118.8° | 118.0° |
C1 | C2 | O2 | C3 | 124.2° | 124.1° |
C1 | C2 | O2 | H2 | 117.6° | 118.6° |
C1 | C2 | C3 | H2 | 117.5° | 120.3° |
C1 | C2 | O2 | HO2 | 180.0° | 89.0° |
C2 | C1 | O5 | C5 | 51.8° | 58.9° |
C1 | C2 | C3 | C4 | 57.1° | 50.5° |
C1 | C2 | C3 | O3 | 176.3° | 169.5° |
C1 | C2 | C3 | H3 | 64.3° | 73.8° |
O5 | C1 | C2 | O2 | 175.0° | 176.6° |
O5 | C1 | C2 | C3 | 52.4° | 53.8° |
O5 | C1 | C2 | H2 | 65.6° | 66.1° |
C1 | O5 | C5 | C6 | 174.7° | 178.3° |
C1 | O5 | C5 | C4 | 55.2° | 59.3° |
C1 | O5 | C5 | H5 | 64.4° | 62.9° |
H1 | C1 | C2 | O2 | 65.5° | 66.4° |
H1 | C1 | C2 | C3 | 171.9° | 170.8° |
H1 | C1 | C2 | H2 | 53.9° | 50.9° |
H1 | C1 | O5 | C5 | 170.6° | 176.9° |
O2 | C2 | C3 | H2 | 119.5° | 116.3° |
O2 | C2 | C3 | C4 | 179.8° | 174.0° |
O2 | C2 | C3 | O3 | 60.6° | 67.0° |
O2 | C2 | C3 | H3 | 58.7° | 49.7° |
C3 | C2 | O2 | HO2 | 55.8° | 35.1° |
C2 | C3 | C4 | C5 | 59.3° | 50.2° |
C2 | C3 | C4 | O4 | 176.0° | 171.3° |
C2 | C3 | C4 | O3 | 120.0° | 119.4° |
C2 | C3 | C4 | H3 | 120.7° | 124.3° |
C2 | C3 | C4 | H4 | 59.3° | 72.0° |
C2 | C3 | O3 | H3 | 120.8° | 120.0° |
C2 | C3 | O3 | HO3 | 180.0° | 148.5° |
H2 | C2 | O2 | HO2 | 62.4° | 152.4° |
H2 | C2 | C3 | C4 | 60.4° | 69.8° |
H2 | C2 | C3 | O3 | 58.8° | 49.2° |
H2 | C2 | C3 | H3 | 178.2° | 165.9° |
O5 | C5 | C6 | C4 | 119.9° | 121.8° |
O5 | C5 | C6 | H5 | 120.4° | 117.3° |
O5 | C5 | C4 | H5 | 120.5° | 121.7° |
O5 | C5 | C6 | O6 | 68.2° | 57.8° |
O5 | C5 | C6 | H61 | 57.1° | 61.8° |
O5 | C5 | C6 | H62 | 166.5° | 177.3° |
O5 | C5 | C4 | O4 | 176.1° | 173.7° |
O5 | C5 | C4 | C3 | 57.9° | 53.9° |
O5 | C5 | C4 | H4 | 59.2° | 67.8° |
C6 | C5 | C4 | H5 | 120.9° | 118.9° |
C5 | C6 | O6 | H61 | 125.2° | 119.9° |
C5 | C6 | O6 | H62 | 125.3° | 119.9° |
C5 | C6 | H61 | H62 | 118.0° | 121.0° |
C5 | C6 | O6 | HO6 | 180.0° | 129.0° |
C6 | C5 | C4 | O4 | 57.4° | 66.9° |
C6 | C5 | C4 | C3 | 176.6° | 173.3° |
C6 | C5 | C4 | H4 | 59.5° | 51.6° |
C4 | C5 | C6 | O6 | 171.9° | 179.5° |
C4 | C5 | C6 | H61 | 62.9° | 60.0° |
C4 | C5 | C6 | H62 | 46.6° | 60.9° |
C5 | C4 | O4 | C3 | 124.6° | 121.6° |
C5 | C4 | O4 | H4 | 118.6° | 120.4° |
C5 | C4 | C3 | H4 | 118.6° | 122.2° |
C5 | C4 | O4 | HO4 | 55.4° | 47.3° |
C5 | C4 | C3 | O3 | 179.2° | 169.7° |
C5 | C4 | C3 | H3 | 61.4° | 74.1° |
H5 | C5 | C6 | O6 | 52.2° | 59.5° |
H5 | C5 | C6 | H61 | 177.5° | 179.1° |
H5 | C5 | C6 | H62 | 73.0° | 60.0° |
H5 | C5 | C4 | O4 | 63.5° | 52.0° |
H5 | C5 | C4 | C3 | 62.5° | 67.8° |
H5 | C5 | C4 | H4 | 179.7° | 170.5° |
O6 | C6 | H61 | H62 | 118.1° | 119.9° |
H61 | C6 | O6 | HO6 | 54.8° | 9.1° |
H62 | C6 | O6 | HO6 | 54.7° | 111.1° |
O4 | C4 | C3 | H4 | 116.7° | 116.6° |
O4 | C4 | C3 | O3 | 56.0° | 69.2° |
O4 | C4 | C3 | H3 | 63.3° | 47.1° |
C3 | C4 | O4 | HO4 | 180.0° | 74.4° |
C4 | C3 | O3 | H3 | 121.5° | 119.6° |
C4 | C3 | O3 | HO3 | 62.3° | 91.1° |
H4 | C4 | O4 | HO4 | 63.1° | 167.7° |
H4 | C4 | C3 | O3 | 60.7° | 47.4° |
H4 | C4 | C3 | H3 | 180.0° | 163.7° |
H3 | C3 | O3 | HO3 | 59.2° | 28.5° |