TOA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C1 | O1 | sing | 1.43Å | 1.38Å | |
C1 | O5 | sing | 1.43Å | 1.43Å | |
C1 | H1 | sing | 1.09Å | 1.09Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C2 | O2 | sing | 1.43Å | 1.42Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C3 | N3 | sing | 1.47Å | 1.48Å | |
C3 | H3 | sing | 1.09Å | 1.09Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | O4 | sing | 1.43Å | 1.42Å | |
C4 | H4 | sing | 1.09Å | 1.09Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C5 | O5 | sing | 1.43Å | 1.44Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | O6 | sing | 1.43Å | 1.42Å | |
C6 | H61 | sing | 1.09Å | 1.08Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O2 | HO2 | sing | 0.97Å | 1.10Å | |
N3 | HN31 | sing | 1.01Å | 1.04Å | |
N3 | HN32 | sing | 1.01Å | 1.04Å | |
N3 | HN33 | sing | 1.01Å | 1.04Å | |
O4 | HO4 | sing | 0.97Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 110.2° | 109.4° |
C2 | C1 | O5 | 110.5° | 109.8° |
C2 | C1 | H1 | 107.4° | 109.4° |
C1 | C2 | C3 | 109.7° | 109.0° |
C1 | C2 | O2 | 109.7° | 109.6° |
C1 | C2 | H2 | 108.2° | 109.6° |
O1 | C1 | O5 | 108.4° | 109.4° |
O1 | C1 | H1 | 106.3° | 109.5° |
C1 | O1 | HO1 | 110.2° | 106.8° |
O5 | C1 | H1 | 114.0° | 109.4° |
C1 | O5 | C5 | 112.5° | 107.6° |
C3 | C2 | O2 | 109.7° | 109.6° |
C3 | C2 | H2 | 109.4° | 109.5° |
C2 | C3 | C4 | 109.4° | 108.8° |
C2 | C3 | N3 | 111.2° | 109.6° |
C2 | C3 | H3 | 106.8° | 109.6° |
O2 | C2 | H2 | 110.1° | 109.5° |
C2 | O2 | HO2 | 109.5° | 106.8° |
C4 | C3 | N3 | 111.9° | 109.6° |
C4 | C3 | H3 | 108.5° | 109.6° |
C3 | C4 | C5 | 109.9° | 109.0° |
C3 | C4 | O4 | 109.8° | 109.8° |
C3 | C4 | H4 | 110.8° | 109.4° |
N3 | C3 | H3 | 108.9° | 109.6° |
C3 | N3 | HN31 | 109.7° | 109.5° |
C3 | N3 | HN32 | 110.7° | 109.4° |
C3 | N3 | HN33 | 110.4° | 109.5° |
C5 | C4 | O4 | 110.1° | 109.6° |
C5 | C4 | H4 | 104.9° | 109.6° |
C4 | C5 | C6 | 112.4° | 109.3° |
C4 | C5 | O5 | 110.0° | 109.9° |
C4 | C5 | H5 | 109.7° | 109.3° |
O4 | C4 | H4 | 111.3° | 109.5° |
C4 | O4 | HO4 | 111.1° | 106.8° |
C6 | C5 | O5 | 107.3° | 109.4° |
C6 | C5 | H5 | 109.1° | 109.4° |
C5 | C6 | O6 | 111.4° | 109.5° |
C5 | C6 | H61 | 107.0° | 109.4° |
C5 | C6 | H62 | 110.1° | 109.5° |
O5 | C5 | H5 | 108.3° | 109.5° |
O6 | C6 | H61 | 109.6° | 109.5° |
O6 | C6 | H62 | 109.4° | 109.5° |
C6 | O6 | HO6 | 109.2° | 106.8° |
H61 | C6 | H62 | 109.2° | 109.5° |
HN31 | N3 | HN32 | 107.7° | 109.5° |
HN31 | N3 | HN33 | 109.0° | 109.5° |
HN32 | N3 | HN33 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O5 | 121.0° | 120.3° |
C2 | C1 | O1 | H1 | 116.1° | 119.8° |
C2 | C1 | O5 | H1 | 121.1° | 120.0° |
C1 | C2 | C3 | O2 | 120.6° | 119.9° |
C1 | C2 | C3 | H2 | 118.5° | 119.9° |
C1 | C2 | O2 | H2 | 119.0° | 120.2° |
C1 | C2 | C3 | C4 | 55.6° | 53.6° |
C1 | C2 | C3 | N3 | 179.7° | 173.5° |
C1 | C2 | C3 | H3 | 61.7° | 66.2° |
C2 | C1 | O5 | C5 | 60.5° | 67.6° |
C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
C1 | C2 | O2 | HO2 | 57.3° | 60.4° |
O1 | C1 | O5 | H1 | 118.1° | 119.9° |
O1 | C1 | C2 | C3 | 62.3° | 58.8° |
O1 | C1 | C2 | O2 | 58.3° | 61.1° |
O1 | C1 | C2 | H2 | 178.4° | 178.6° |
O1 | C1 | O5 | C5 | 60.3° | 52.4° |
O5 | C1 | C2 | C3 | 57.5° | 61.3° |
O5 | C1 | C2 | O2 | 178.0° | 178.8° |
O5 | C1 | C2 | H2 | 61.8° | 58.6° |
C1 | O5 | C5 | C4 | 60.3° | 67.6° |
C1 | O5 | C5 | C6 | 177.1° | 172.3° |
C1 | O5 | C5 | H5 | 59.6° | 52.5° |
O5 | C1 | O1 | HO1 | 59.0° | 59.7° |
H1 | C1 | C2 | C3 | 177.7° | 178.7° |
H1 | C1 | C2 | O2 | 57.1° | 58.8° |
H1 | C1 | C2 | H2 | 63.1° | 61.4° |
H1 | C1 | O5 | C5 | 178.5° | 172.3° |
H1 | C1 | O1 | HO1 | 63.9° | 60.2° |
C3 | C2 | O2 | H2 | 120.5° | 120.2° |
C2 | C3 | C4 | N3 | 123.7° | 119.9° |
C2 | C3 | C4 | H3 | 116.2° | 119.8° |
C2 | C3 | N3 | H3 | 117.4° | 120.3° |
C2 | C3 | C4 | C5 | 55.8° | 53.5° |
C2 | C3 | C4 | O4 | 177.0° | 173.5° |
C2 | C3 | C4 | H4 | 59.7° | 66.3° |
C3 | C2 | O2 | HO2 | 177.9° | 180.0° |
C2 | C3 | N3 | HN31 | 106.7° | 59.7° |
C2 | C3 | N3 | HN32 | 12.0° | 60.3° |
C2 | C3 | N3 | HN33 | 133.2° | 179.7° |
O2 | C2 | C3 | C4 | 176.2° | 173.6° |
O2 | C2 | C3 | N3 | 59.7° | 66.6° |
O2 | C2 | C3 | H3 | 58.9° | 53.8° |
H2 | C2 | C3 | C4 | 62.9° | 66.2° |
H2 | C2 | C3 | N3 | 61.2° | 53.6° |
H2 | C2 | C3 | H3 | 179.8° | 173.9° |
H2 | C2 | O2 | HO2 | 61.7° | 59.8° |
C4 | C3 | N3 | H3 | 120.0° | 120.3° |
C3 | C4 | C5 | O4 | 121.0° | 120.2° |
C3 | C4 | C5 | H4 | 119.2° | 119.6° |
C3 | C4 | O4 | H4 | 123.0° | 120.1° |
C3 | C4 | C5 | C6 | 176.8° | 178.9° |
C3 | C4 | C5 | O5 | 57.4° | 61.1° |
C3 | C4 | C5 | H5 | 61.7° | 59.1° |
C4 | C3 | N3 | HN31 | 130.6° | 59.7° |
C4 | C3 | N3 | HN32 | 110.7° | 179.7° |
C4 | C3 | N3 | HN33 | 10.5° | 60.3° |
C3 | C4 | O4 | HO4 | 176.6° | 179.7° |
N3 | C3 | C4 | C5 | 179.5° | 173.3° |
N3 | C3 | C4 | O4 | 59.3° | 66.6° |
N3 | C3 | C4 | H4 | 64.0° | 53.6° |
C3 | N3 | HN31 | HN32 | 120.5° | 119.9° |
C3 | N3 | HN31 | HN33 | 120.9° | 120.1° |
C3 | N3 | HN32 | HN33 | 121.8° | 120.0° |
H3 | C3 | C4 | C5 | 60.3° | 66.3° |
H3 | C3 | C4 | O4 | 60.9° | 53.7° |
H3 | C3 | C4 | H4 | 175.8° | 173.9° |
H3 | C3 | N3 | HN31 | 10.7° | 180.0° |
H3 | C3 | N3 | HN32 | 129.4° | 60.0° |
H3 | C3 | N3 | HN33 | 109.5° | 60.0° |
C5 | C4 | O4 | H4 | 115.9° | 120.2° |
C4 | C5 | C6 | O5 | 121.1° | 120.4° |
C4 | C5 | C6 | H5 | 121.9° | 119.7° |
C4 | C5 | O5 | H5 | 119.9° | 120.1° |
C4 | C5 | C6 | O6 | 58.8° | 174.6° |
C4 | C5 | C6 | H61 | 178.6° | 54.5° |
C4 | C5 | C6 | H62 | 62.9° | 65.4° |
C5 | C4 | O4 | HO4 | 62.4° | 60.0° |
O4 | C4 | C5 | C6 | 62.2° | 58.7° |
O4 | C4 | C5 | O5 | 178.4° | 178.8° |
O4 | C4 | C5 | H5 | 59.4° | 61.1° |
H4 | C4 | C5 | C6 | 57.7° | 61.5° |
H4 | C4 | C5 | O5 | 61.8° | 58.6° |
H4 | C4 | C5 | H5 | 179.2° | 178.7° |
H4 | C4 | O4 | HO4 | 53.5° | 60.2° |
C6 | C5 | O5 | H5 | 117.6° | 119.8° |
C5 | C6 | O6 | H61 | 118.3° | 120.0° |
C5 | C6 | O6 | H62 | 122.0° | 120.0° |
C5 | C6 | H61 | H62 | 119.2° | 120.0° |
C5 | C6 | O6 | HO6 | 178.9° | 180.0° |
O5 | C5 | C6 | O6 | 62.3° | 65.0° |
O5 | C5 | C6 | H61 | 57.5° | 175.0° |
O5 | C5 | C6 | H62 | 176.1° | 55.0° |
H5 | C5 | C6 | O6 | 179.3° | 54.9° |
H5 | C5 | C6 | H61 | 59.5° | 65.1° |
H5 | C5 | C6 | H62 | 59.0° | 174.9° |
O6 | C6 | H61 | H62 | 119.9° | 120.0° |
H61 | C6 | O6 | HO6 | 60.6° | 60.0° |
H62 | C6 | O6 | HO6 | 59.1° | 60.0° |
HN31 | N3 | HN32 | HN33 | 118.3° | 120.0° |