IVG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | C2 | sing | 1.43Å | 1.42Å | |
C10 | O9 | sing | 1.43Å | 1.43Å | |
C10 | C9 | sing | 1.53Å | 1.52Å | |
O1 | C9 | sing | 1.43Å | 1.48Å | |
O1 | C1 | sing | 1.43Å | 1.43Å | |
C2 | C1 | sing | 1.53Å | 1.55Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C9 | C6 | sing | 1.53Å | 1.53Å | |
C1 | O5 | sing | 1.43Å | 1.46Å | |
O8 | C6 | sing | 1.43Å | 1.43Å | |
O3 | C3 | sing | 1.43Å | 1.43Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C6 | C7 | sing | 1.53Å | 1.55Å | |
O5 | C5 | sing | 1.43Å | 1.44Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | O4 | sing | 1.43Å | 1.43Å | |
C7 | O6 | sing | 1.43Å | 1.45Å | |
C7 | C8 | sing | 1.51Å | 1.53Å | |
C8 | O7 | doub | 1.21Å | 1.19Å | |
O8 | H5 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O6 | H11 | sing | 0.97Å | 0.95Å | |
O9 | H13 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C4 | H52 | sing | 1.09Å | 1.10Å | |
C5 | H51 | sing | 1.09Å | 1.10Å | |
C5 | H9 | sing | 1.09Å | 1.10Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C9 | H6 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.09Å | 1.10Å | |
C6 | H10 | sing | 1.09Å | 1.10Å | |
C7 | H12 | sing | 1.09Å | 1.10Å | |
C8 | H14 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | C2 | C1 | 111.9° | 109.5° |
O2 | C2 | C3 | 106.0° | 109.5° |
C2 | O2 | HO2 | 109.5° | 114.0° |
O2 | C2 | H2 | 109.0° | 109.5° |
O9 | C10 | C9 | 110.6° | 109.5° |
C10 | O9 | H13 | 109.5° | 114.1° |
O9 | C10 | H8 | 109.2° | 109.5° |
O9 | C10 | H7 | 109.2° | 109.5° |
C10 | C9 | O1 | 106.8° | 109.5° |
C10 | C9 | C6 | 110.2° | 109.5° |
C10 | C9 | H6 | 107.4° | 109.5° |
C9 | C10 | H8 | 109.2° | 109.5° |
C9 | C10 | H7 | 109.2° | 109.4° |
C9 | O1 | C1 | 116.6° | 114.0° |
O1 | C9 | C6 | 116.8° | 109.5° |
O1 | C9 | H6 | 107.9° | 109.4° |
O1 | C1 | C2 | 107.4° | 109.5° |
O1 | C1 | O5 | 108.5° | 109.5° |
O1 | C1 | H1 | 110.6° | 109.5° |
C1 | C2 | C3 | 114.8° | 109.2° |
C2 | C1 | O5 | 111.3° | 109.4° |
C2 | C1 | H1 | 109.0° | 109.5° |
C1 | C2 | H2 | 107.4° | 109.5° |
C2 | C3 | O3 | 108.8° | 109.6° |
C2 | C3 | C4 | 111.8° | 109.0° |
C3 | C2 | H2 | 107.6° | 109.6° |
C2 | C3 | H3 | 108.3° | 109.5° |
C9 | C6 | O8 | 111.3° | 109.4° |
C9 | C6 | C7 | 116.8° | 109.4° |
C6 | C9 | H6 | 107.3° | 109.5° |
C9 | C6 | H10 | 106.3° | 109.5° |
C1 | O5 | C5 | 113.8° | 114.1° |
O5 | C1 | H1 | 110.1° | 109.5° |
O8 | C6 | C7 | 108.2° | 109.5° |
C6 | O8 | H5 | 109.5° | 114.1° |
O8 | C6 | H10 | 107.6° | 109.5° |
O3 | C3 | C4 | 110.1° | 109.5° |
C3 | O3 | HO3 | 109.5° | 114.0° |
O3 | C3 | H3 | 109.5° | 109.6° |
C3 | C4 | C5 | 107.6° | 109.2° |
C3 | C4 | O4 | 110.8° | 109.5° |
C3 | C4 | H52 | 108.5° | 109.6° |
C4 | C3 | H3 | 108.4° | 109.6° |
C6 | C7 | O6 | 117.2° | 109.5° |
C6 | C7 | C8 | 107.4° | 109.4° |
C7 | C6 | H10 | 106.1° | 109.5° |
C6 | C7 | H12 | 106.9° | 109.5° |
O5 | C5 | C4 | 108.7° | 109.4° |
O5 | C5 | H51 | 109.7° | 109.4° |
O5 | C5 | H9 | 109.6° | 109.5° |
C5 | C4 | O4 | 111.6° | 109.6° |
C5 | C4 | H52 | 108.6° | 109.5° |
C4 | C5 | H51 | 109.7° | 109.5° |
C4 | C5 | H9 | 109.7° | 109.5° |
C4 | O4 | HO4 | 109.5° | 114.0° |
O4 | C4 | H52 | 109.7° | 109.5° |
O6 | C7 | C8 | 109.7° | 109.5° |
C7 | O6 | H11 | 109.5° | 114.0° |
O6 | C7 | H12 | 108.0° | 109.5° |
C7 | C8 | O7 | 118.9° | 120.0° |
C8 | C7 | H12 | 107.1° | 109.5° |
C7 | C8 | H14 | 120.6° | 120.0° |
O7 | C8 | H14 | 120.5° | 120.0° |
H51 | C5 | H9 | 109.5° | 109.5° |
H8 | C10 | H7 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C2 | C1 | O1 | 80.1° | 62.5° |
O2 | C2 | C1 | C3 | 120.9° | 119.9° |
O2 | C2 | C1 | H2 | 119.5° | 120.1° |
O2 | C2 | C3 | H2 | 116.5° | 120.2° |
O2 | C2 | C1 | O5 | 161.3° | 177.5° |
O2 | C2 | C3 | O3 | 70.1° | 63.3° |
O2 | C2 | C3 | C4 | 168.2° | 176.9° |
O2 | C2 | C1 | H1 | 39.7° | 57.6° |
O2 | C2 | C3 | H3 | 48.9° | 57.0° |
O9 | C10 | C9 | H8 | 120.1° | 120.0° |
O9 | C10 | C9 | H7 | 120.2° | 120.0° |
O9 | C10 | C9 | O1 | 170.3° | 65.0° |
O9 | C10 | C9 | C6 | 61.9° | 55.0° |
O9 | C10 | C9 | H6 | 54.7° | 175.0° |
O9 | C10 | H8 | H7 | 119.5° | 120.0° |
C10 | C9 | O1 | C6 | 123.8° | 120.0° |
C10 | C9 | O1 | H6 | 115.3° | 120.0° |
C10 | C9 | O1 | C1 | 128.9° | 90.0° |
C10 | C9 | C6 | H6 | 116.7° | 120.0° |
C10 | C9 | C6 | O8 | 77.3° | 55.0° |
C10 | C9 | C6 | C7 | 157.7° | 175.0° |
C9 | C10 | O9 | H13 | 180.0° | 180.0° |
C9 | C10 | H8 | H7 | 119.5° | 120.0° |
C10 | C9 | C6 | H10 | 39.6° | 65.0° |
C9 | O1 | C1 | C2 | 168.3° | 175.1° |
O1 | C9 | C6 | H6 | 121.2° | 120.0° |
C9 | O1 | C1 | O5 | 47.9° | 65.0° |
O1 | C9 | C6 | O8 | 44.8° | 65.0° |
O1 | C9 | C6 | C7 | 80.2° | 55.0° |
C9 | O1 | C1 | H1 | 73.0° | 55.0° |
O1 | C9 | C10 | H8 | 50.2° | 175.0° |
O1 | C9 | C10 | H7 | 69.4° | 55.0° |
O1 | C9 | C6 | H10 | 161.6° | 175.0° |
O1 | C1 | C2 | O5 | 118.7° | 120.0° |
O1 | C1 | C2 | H1 | 119.8° | 120.1° |
O1 | C1 | C2 | C3 | 159.0° | 177.6° |
C1 | O1 | C9 | C6 | 107.3° | 150.0° |
O1 | C1 | O5 | H1 | 121.2° | 120.1° |
O1 | C1 | O5 | C5 | 169.4° | 178.9° |
C1 | O1 | C9 | H6 | 13.6° | 30.0° |
O1 | C1 | C2 | H2 | 39.4° | 57.6° |
C1 | C2 | C3 | H2 | 119.4° | 119.9° |
C2 | C1 | O5 | H1 | 120.9° | 120.0° |
C1 | C2 | C3 | O3 | 165.9° | 176.8° |
C1 | C2 | C3 | C4 | 44.1° | 57.0° |
C2 | C1 | O5 | C5 | 51.5° | 61.2° |
C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
C1 | C2 | C3 | H3 | 75.2° | 63.0° |
C3 | C2 | C1 | O5 | 40.3° | 57.6° |
C2 | C3 | O3 | C4 | 122.7° | 119.6° |
C2 | C3 | O3 | H3 | 118.2° | 120.2° |
C2 | C3 | C4 | H3 | 119.2° | 119.9° |
C2 | C3 | C4 | C5 | 55.2° | 56.9° |
C2 | C3 | C4 | O4 | 177.5° | 176.9° |
C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
C3 | C2 | O2 | HO2 | 54.1° | 179.7° |
C2 | C3 | C4 | H52 | 62.1° | 63.0° |
C3 | C2 | C1 | H1 | 81.2° | 62.4° |
C9 | C6 | O8 | C7 | 129.6° | 119.9° |
C9 | C6 | O8 | H10 | 116.1° | 120.0° |
C9 | C6 | C7 | H10 | 118.3° | 120.0° |
C9 | C6 | C7 | O6 | 95.9° | 55.0° |
C9 | C6 | C7 | C8 | 140.2° | 175.0° |
C9 | C6 | O8 | H5 | 180.0° | 59.9° |
C6 | C9 | C10 | H8 | 178.0° | 65.0° |
C6 | C9 | C10 | H7 | 58.3° | 175.1° |
C9 | C6 | C7 | H12 | 25.5° | 65.1° |
C1 | O5 | C5 | C4 | 65.5° | 61.2° |
C1 | O5 | C5 | H51 | 174.6° | 178.8° |
C1 | O5 | C5 | H9 | 54.4° | 58.8° |
O5 | C1 | C2 | H2 | 79.2° | 62.4° |
O8 | C6 | C7 | H10 | 115.2° | 120.0° |
O8 | C6 | C7 | O6 | 30.6° | 65.0° |
O8 | C6 | C7 | C8 | 93.3° | 55.0° |
O8 | C6 | C9 | H6 | 166.0° | 175.1° |
O8 | C6 | C7 | H12 | 151.9° | 175.0° |
O3 | C3 | C4 | H3 | 119.8° | 120.2° |
O3 | C3 | C4 | C5 | 176.2° | 176.8° |
O3 | C3 | C4 | O4 | 61.5° | 63.2° |
O3 | C3 | C4 | H52 | 58.9° | 56.9° |
O3 | C3 | C2 | H2 | 46.4° | 56.9° |
C3 | C4 | C5 | O5 | 65.5° | 57.6° |
C3 | C4 | C5 | O4 | 121.7° | 120.0° |
C3 | C4 | C5 | H52 | 117.3° | 119.9° |
C3 | C4 | O4 | H52 | 119.7° | 120.2° |
C3 | C4 | O4 | HO4 | 180.0° | 179.7° |
C4 | C3 | O3 | HO3 | 57.2° | 60.4° |
C3 | C4 | C5 | H51 | 174.6° | 177.5° |
C3 | C4 | C5 | H9 | 54.4° | 62.4° |
C4 | C3 | C2 | H2 | 75.3° | 63.0° |
C6 | C7 | O6 | C8 | 122.8° | 120.0° |
C6 | C7 | O6 | H12 | 120.8° | 120.0° |
C6 | C7 | C8 | H12 | 114.6° | 120.0° |
C6 | C7 | C8 | O7 | 121.5° | 120.0° |
C7 | C6 | O8 | H5 | 50.4° | 60.0° |
C6 | C7 | O6 | H11 | 180.0° | 60.0° |
C7 | C6 | C9 | H6 | 41.1° | 65.0° |
C6 | C7 | C8 | H14 | 58.5° | 60.0° |
O5 | C5 | C4 | H51 | 119.9° | 120.0° |
O5 | C5 | C4 | H9 | 119.9° | 120.0° |
O5 | C5 | C4 | O4 | 172.8° | 177.5° |
O5 | C5 | C4 | H52 | 51.8° | 62.4° |
O5 | C5 | H51 | H9 | 120.3° | 120.0° |
C5 | O5 | C1 | H1 | 69.4° | 58.8° |
C5 | C4 | O4 | H52 | 120.3° | 120.1° |
C5 | C4 | O4 | HO4 | 60.1° | 59.9° |
C4 | C5 | H51 | H9 | 120.3° | 120.1° |
C5 | C4 | C3 | H3 | 64.0° | 62.9° |
O4 | C4 | C5 | H51 | 52.9° | 62.5° |
O4 | C4 | C5 | H9 | 67.4° | 57.6° |
O4 | C4 | C3 | H3 | 58.2° | 57.0° |
O6 | C7 | C8 | H12 | 117.0° | 120.0° |
O6 | C7 | C8 | O7 | 110.1° | 0.0° |
O6 | C7 | C6 | H10 | 145.8° | 175.0° |
O6 | C7 | C8 | H14 | 69.9° | 180.0° |
C7 | C8 | O7 | H14 | 180.0° | 179.9° |
C8 | C7 | O6 | H11 | 57.2° | 60.0° |
C8 | C7 | C6 | H10 | 21.9° | 65.0° |
O7 | C8 | C7 | H12 | 6.9° | 120.0° |
H5 | O8 | C6 | H10 | 63.9° | 179.9° |
HO4 | O4 | C4 | H52 | 60.3° | 60.2° |
H11 | O6 | C7 | H12 | 59.2° | 179.9° |
H13 | O9 | C10 | H8 | 59.8° | 59.9° |
H13 | O9 | C10 | H7 | 59.8° | 60.0° |
HO3 | O3 | C3 | H3 | 61.8° | 59.8° |
HO2 | O2 | C2 | H2 | 61.5° | 60.1° |
H52 | C4 | C5 | H51 | 68.1° | 57.6° |
H52 | C4 | C5 | H9 | 171.7° | 177.7° |
H52 | C4 | C3 | H3 | 178.7° | 177.2° |
H1 | C1 | C2 | H2 | 159.2° | 177.7° |
H6 | C9 | C10 | H8 | 65.4° | 55.0° |
H6 | C9 | C10 | H7 | 174.9° | 64.9° |
H6 | C9 | C6 | H10 | 77.1° | 55.1° |
H10 | C6 | C7 | H12 | 92.8° | 55.0° |
H12 | C7 | C8 | H14 | 173.1° | 60.0° |
H2 | C2 | C3 | H3 | 165.4° | 177.1° |