TVD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O6 | C6 | sing | 1.43Å | 1.46Å | |
C6 | C5 | sing | 1.53Å | 1.53Å | |
O9 | C9 | doub | 1.21Å | 1.23Å | |
C5 | O5 | sing | 1.43Å | 1.39Å | |
C5 | C4 | sing | 1.53Å | 1.55Å | |
O5 | C1 | sing | 1.43Å | 1.39Å | |
C9 | C10 | sing | 1.51Å | 1.51Å | |
C9 | N1 | sing | 1.35Å | 1.40Å | |
N1 | C1 | sing | 1.47Å | 1.46Å | |
C1 | C2 | sing | 1.53Å | 1.56Å | |
C4 | O4 | sing | 1.43Å | 1.40Å | |
C4 | C3 | sing | 1.53Å | 1.49Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C2 | N2 | sing | 1.47Å | 1.49Å | |
C3 | O3 | sing | 1.43Å | 1.46Å | |
N2 | C7 | sing | 1.35Å | 1.36Å | |
O7 | C7 | doub | 1.21Å | 1.23Å | |
C7 | C8 | sing | 1.51Å | 1.52Å | |
C8 | H81 | sing | 1.09Å | 1.10Å | |
C8 | H82 | sing | 1.09Å | 1.10Å | |
C8 | H83 | sing | 1.09Å | 1.10Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
N1 | HN1 | sing | 0.97Å | 1.00Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C10 | H13 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O6 | C6 | C5 | 118.8° | 109.4° |
O6 | C6 | H61 | 107.1° | 109.5° |
O6 | C6 | H62 | 107.1° | 109.5° |
C6 | O6 | HO6 | 109.5° | 114.0° |
C6 | C5 | O5 | 107.9° | 109.5° |
C6 | C5 | C4 | 111.8° | 109.4° |
C6 | C5 | H5 | 109.6° | 109.5° |
C5 | C6 | H61 | 107.1° | 109.5° |
C5 | C6 | H62 | 107.1° | 109.5° |
O9 | C9 | C10 | 121.4° | 119.9° |
O9 | C9 | N1 | 120.6° | 120.0° |
O5 | C5 | C4 | 106.4° | 109.4° |
C5 | O5 | C1 | 117.0° | 114.1° |
O5 | C5 | H5 | 111.7° | 109.5° |
C5 | C4 | O4 | 109.3° | 109.5° |
C5 | C4 | C3 | 109.1° | 109.1° |
C5 | C4 | H4 | 110.0° | 109.6° |
C4 | C5 | H5 | 109.4° | 109.5° |
O5 | C1 | N1 | 104.0° | 109.5° |
O5 | C1 | C2 | 105.4° | 109.5° |
O5 | C1 | H1 | 113.9° | 109.5° |
C10 | C9 | N1 | 118.0° | 120.0° |
C9 | C10 | H11 | 109.5° | 109.4° |
C9 | C10 | H12 | 109.5° | 109.5° |
C9 | C10 | H13 | 109.5° | 109.5° |
C9 | N1 | C1 | 116.3° | 120.0° |
C9 | N1 | HN1 | 121.8° | 120.0° |
N1 | C1 | C2 | 109.4° | 109.5° |
N1 | C1 | H1 | 112.6° | 109.4° |
C1 | N1 | HN1 | 121.8° | 120.0° |
C1 | C2 | C3 | 109.9° | 109.1° |
C1 | C2 | N2 | 110.4° | 109.5° |
C1 | C2 | H2 | 110.2° | 109.6° |
C2 | C1 | H1 | 111.1° | 109.5° |
O4 | C4 | C3 | 105.0° | 109.5° |
O4 | C4 | H4 | 112.3° | 109.5° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C4 | C3 | C2 | 109.2° | 109.0° |
C4 | C3 | O3 | 111.9° | 109.5° |
C4 | C3 | H3 | 110.1° | 109.6° |
C3 | C4 | H4 | 110.9° | 109.6° |
C3 | C2 | N2 | 104.0° | 109.5° |
C2 | C3 | O3 | 105.3° | 109.5° |
C3 | C2 | H2 | 110.8° | 109.5° |
C2 | C3 | H3 | 109.7° | 109.6° |
C2 | N2 | C7 | 117.0° | 120.0° |
C2 | N2 | HN2 | 121.5° | 120.0° |
N2 | C2 | H2 | 111.3° | 109.5° |
O3 | C3 | H3 | 110.6° | 109.5° |
C3 | O3 | HO3 | 109.5° | 114.0° |
N2 | C7 | O7 | 124.9° | 120.0° |
N2 | C7 | C8 | 111.8° | 120.0° |
C7 | N2 | HN2 | 121.5° | 120.0° |
O7 | C7 | C8 | 123.3° | 119.9° |
C7 | C8 | H81 | 109.5° | 109.5° |
C7 | C8 | H82 | 109.5° | 109.5° |
C7 | C8 | H83 | 109.5° | 109.4° |
H81 | C8 | H82 | 109.5° | 109.5° |
H81 | C8 | H83 | 109.5° | 109.5° |
H82 | C8 | H83 | 109.5° | 109.5° |
H11 | C10 | H12 | 109.4° | 109.5° |
H11 | C10 | H13 | 109.5° | 109.4° |
H12 | C10 | H13 | 109.4° | 109.4° |
H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O6 | C6 | C5 | H61 | 121.3° | 120.0° |
O6 | C6 | C5 | H62 | 121.3° | 120.0° |
O6 | C6 | C5 | O5 | 71.2° | 65.0° |
O6 | C6 | C5 | C4 | 45.5° | 175.1° |
O6 | C6 | C5 | H5 | 167.0° | 55.0° |
O6 | C6 | H61 | H62 | 115.8° | 120.0° |
C6 | C5 | O5 | C4 | 120.1° | 119.9° |
C6 | C5 | O5 | H5 | 120.5° | 120.1° |
C6 | C5 | C4 | H5 | 121.7° | 120.0° |
C6 | C5 | O5 | C1 | 173.4° | 178.9° |
C6 | C5 | C4 | O4 | 69.7° | 62.5° |
C6 | C5 | C4 | C3 | 176.0° | 177.6° |
C6 | C5 | C4 | H4 | 54.1° | 57.6° |
C5 | C6 | H61 | H62 | 115.8° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
O9 | C9 | C10 | N1 | 178.1° | 180.0° |
O9 | C9 | N1 | C1 | 20.3° | 0.0° |
O9 | C9 | N1 | HN1 | 159.7° | 179.9° |
O9 | C9 | C10 | H11 | 0.0° | 120.1° |
O9 | C9 | C10 | H12 | 120.0° | 0.0° |
O9 | C9 | C10 | H13 | 120.0° | 120.0° |
O5 | C5 | C4 | H5 | 120.8° | 120.0° |
C5 | O5 | C1 | N1 | 179.9° | 178.8° |
C5 | O5 | C1 | C2 | 65.0° | 61.2° |
O5 | C5 | C4 | O4 | 172.7° | 177.5° |
O5 | C5 | C4 | C3 | 58.4° | 57.7° |
C5 | O5 | C1 | H1 | 57.0° | 58.9° |
O5 | C5 | C4 | H4 | 63.5° | 62.3° |
O5 | C5 | C6 | H61 | 167.4° | 175.0° |
O5 | C5 | C6 | H62 | 50.1° | 55.0° |
C4 | C5 | O5 | C1 | 66.5° | 61.2° |
C5 | C4 | O4 | C3 | 116.9° | 119.6° |
C5 | C4 | O4 | H4 | 122.5° | 120.2° |
C5 | C4 | C3 | H4 | 121.4° | 120.0° |
C5 | C4 | C3 | C2 | 56.9° | 57.0° |
C5 | C4 | C3 | O3 | 173.0° | 176.9° |
C5 | C4 | C3 | H3 | 63.6° | 62.9° |
C4 | C5 | C6 | H61 | 75.9° | 55.1° |
C4 | C5 | C6 | H62 | 166.8° | 64.9° |
C5 | C4 | O4 | HO4 | 180.0° | 60.4° |
O5 | C1 | N1 | C9 | 103.3° | 95.0° |
O5 | C1 | N1 | C2 | 112.2° | 120.0° |
O5 | C1 | N1 | H1 | 123.8° | 120.0° |
O5 | C1 | C2 | H1 | 123.8° | 120.0° |
O5 | C1 | C2 | C3 | 56.4° | 57.6° |
O5 | C1 | C2 | N2 | 170.6° | 177.5° |
O5 | C1 | C2 | H2 | 66.0° | 62.3° |
O5 | C1 | N1 | HN1 | 76.7° | 84.9° |
C1 | O5 | C5 | H5 | 52.8° | 58.8° |
C10 | C9 | N1 | C1 | 161.5° | 180.0° |
C10 | C9 | N1 | HN1 | 18.5° | 0.1° |
C9 | C10 | H11 | H12 | 120.0° | 120.1° |
C9 | C10 | H11 | H13 | 120.0° | 120.0° |
C9 | C10 | H12 | H13 | 120.0° | 120.0° |
C9 | N1 | C1 | HN1 | 180.0° | 179.9° |
C9 | N1 | C1 | C2 | 144.4° | 145.0° |
C9 | N1 | C1 | H1 | 20.4° | 25.0° |
N1 | C9 | C10 | H11 | 178.1° | 59.9° |
N1 | C9 | C10 | H12 | 58.1° | 180.0° |
N1 | C9 | C10 | H13 | 61.8° | 60.0° |
N1 | C1 | C2 | H1 | 124.9° | 120.0° |
N1 | C1 | C2 | C3 | 167.7° | 177.6° |
N1 | C1 | C2 | N2 | 78.1° | 62.5° |
N1 | C1 | C2 | H2 | 45.3° | 57.7° |
C1 | C2 | C3 | C4 | 56.5° | 57.0° |
C1 | C2 | C3 | N2 | 118.2° | 119.9° |
C1 | C2 | C3 | H2 | 122.1° | 120.0° |
C1 | C2 | N2 | H2 | 122.8° | 120.2° |
C1 | C2 | C3 | O3 | 176.7° | 176.8° |
C1 | C2 | N2 | C7 | 95.0° | 85.3° |
C1 | C2 | N2 | HN2 | 85.1° | 94.7° |
C2 | C1 | N1 | HN1 | 35.6° | 35.1° |
C1 | C2 | C3 | H3 | 64.3° | 63.0° |
O4 | C4 | C3 | H4 | 121.6° | 120.2° |
O4 | C4 | C3 | C2 | 174.0° | 176.9° |
O4 | C4 | C3 | O3 | 69.9° | 63.3° |
O4 | C4 | C3 | H3 | 53.5° | 56.9° |
O4 | C4 | C5 | H5 | 52.0° | 57.5° |
C4 | C3 | C2 | O3 | 120.3° | 119.8° |
C4 | C3 | C2 | H3 | 120.8° | 120.0° |
C4 | C3 | C2 | N2 | 174.7° | 176.9° |
C4 | C3 | O3 | H3 | 123.1° | 120.2° |
C4 | C3 | C2 | H2 | 65.6° | 63.0° |
C4 | C3 | O3 | HO3 | 180.0° | 60.5° |
C3 | C4 | C5 | H5 | 62.4° | 62.4° |
C3 | C4 | O4 | HO4 | 63.1° | 180.0° |
C3 | C2 | N2 | H2 | 119.4° | 120.2° |
C2 | C3 | O3 | H3 | 118.4° | 120.2° |
C3 | C2 | N2 | C7 | 147.2° | 155.0° |
C3 | C2 | N2 | HN2 | 32.8° | 25.0° |
C3 | C2 | C1 | H1 | 67.4° | 62.4° |
C2 | C3 | O3 | HO3 | 61.5° | 180.0° |
C2 | C3 | C4 | H4 | 64.5° | 63.0° |
N2 | C2 | C3 | O3 | 65.0° | 63.3° |
C2 | N2 | C7 | HN2 | 180.0° | 180.0° |
C2 | N2 | C7 | O7 | 6.1° | 0.0° |
C2 | N2 | C7 | C8 | 172.8° | 179.7° |
N2 | C2 | C1 | H1 | 46.8° | 57.5° |
N2 | C2 | C3 | H3 | 53.9° | 56.9° |
O3 | C3 | C2 | H2 | 54.7° | 56.9° |
O3 | C3 | C4 | H4 | 51.7° | 56.9° |
N2 | C7 | O7 | C8 | 178.8° | 179.7° |
N2 | C7 | C8 | H81 | 178.9° | 179.7° |
N2 | C7 | C8 | H82 | 61.1° | 59.7° |
N2 | C7 | C8 | H83 | 58.9° | 60.3° |
C7 | N2 | C2 | H2 | 27.8° | 34.8° |
O7 | C7 | C8 | H81 | 0.0° | 0.1° |
O7 | C7 | C8 | H82 | 120.0° | 120.0° |
O7 | C7 | C8 | H83 | 120.0° | 120.0° |
O7 | C7 | N2 | HN2 | 173.8° | 180.0° |
C7 | C8 | H81 | H82 | 120.0° | 120.0° |
C7 | C8 | H81 | H83 | 120.0° | 120.0° |
C7 | C8 | H82 | H83 | 120.0° | 120.0° |
C8 | C7 | N2 | HN2 | 7.3° | 0.3° |
H81 | C8 | H82 | H83 | 120.0° | 120.0° |
HN2 | N2 | C2 | H2 | 152.2° | 145.1° |
H2 | C2 | C1 | H1 | 170.2° | 177.7° |
H2 | C2 | C3 | H3 | 173.6° | 177.1° |
H1 | C1 | N1 | HN1 | 159.6° | 155.1° |
H11 | C10 | H12 | H13 | 120.0° | 120.0° |
H3 | C3 | O3 | HO3 | 56.9° | 59.8° |
H3 | C3 | C4 | H4 | 175.0° | 177.1° |
H4 | C4 | C5 | H5 | 175.8° | 177.7° |
H4 | C4 | O4 | HO4 | 57.5° | 59.8° |
H5 | C5 | C6 | H61 | 45.6° | 64.9° |
H5 | C5 | C6 | H62 | 71.7° | 175.1° |
H61 | C6 | O6 | HO6 | 58.7° | 60.0° |
H62 | C6 | O6 | HO6 | 58.7° | 60.0° |