RC1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.32Å | 1.45Å | |
C1 | C6 | sing | 1.50Å | 1.52Å | |
C1 | C7 | sing | 1.47Å | 1.49Å | |
C2 | C3 | sing | 1.50Å | 1.53Å | |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | sing | 1.53Å | 1.61Å | |
C3 | O1 | sing | 1.43Å | 1.59Å | |
C3 | H3 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.57Å | |
C4 | O2 | sing | 1.43Å | 1.44Å | |
C4 | H4 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.53Å | 1.59Å | |
C5 | O3 | sing | 1.43Å | 1.41Å | |
C5 | H5 | sing | 1.09Å | 1.12Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C7 | O4 | doub | 1.21Å | 1.23Å | |
C7 | O5 | sing | 1.35Å | 1.21Å | |
O1 | P1 | sing | 1.61Å | 1.68Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | C8 | sing | 1.43Å | 1.47Å | |
O5 | HO5 | sing | 0.97Å | 0.95Å | |
P1 | O6 | doub | 1.48Å | 1.53Å | |
P1 | O7 | sing | 1.61Å | 1.58Å | |
P1 | O8 | sing | 1.61Å | 1.55Å | |
O7 | HO7 | sing | 0.97Å | 0.95Å | |
O8 | HO8 | sing | 0.97Å | 0.95Å | |
C8 | C9 | sing | 1.53Å | 1.63Å | |
C8 | C10 | sing | 1.51Å | 1.59Å | |
C8 | P2 | sing | 1.82Å | 1.85Å | |
C9 | H91 | sing | 1.09Å | 1.12Å | |
C9 | H92 | sing | 1.09Å | 1.11Å | |
C9 | H93 | sing | 1.09Å | 1.12Å | |
C10 | O9 | doub | 1.21Å | 1.27Å | |
C10 | O10 | sing | 1.34Å | 1.26Å | |
O10 | H10 | sing | 0.97Å | 0.95Å | |
P2 | O11 | sing | 1.61Å | 1.54Å | |
P2 | O12 | doub | 1.48Å | 1.51Å | |
P2 | O13 | sing | 1.61Å | 1.55Å | |
O11 | H11 | sing | 0.97Å | 0.95Å | |
O13 | H13 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 121.2° | 123.8° |
C2 | C1 | C7 | 120.8° | 118.1° |
C1 | C2 | C3 | 119.6° | 123.8° |
C1 | C2 | H2 | 117.5° | 118.1° |
C6 | C1 | C7 | 118.0° | 118.1° |
C1 | C6 | C5 | 116.7° | 110.1° |
C1 | C6 | H61 | 109.6° | 109.3° |
C1 | C6 | H62 | 109.6° | 109.4° |
C1 | C7 | O4 | 118.6° | 120.0° |
C1 | C7 | O5 | 115.9° | 120.0° |
C3 | C2 | H2 | 122.9° | 118.1° |
C2 | C3 | C4 | 113.9° | 110.3° |
C2 | C3 | O1 | 108.7° | 109.4° |
C2 | C3 | H3 | 107.6° | 109.3° |
C4 | C3 | O1 | 111.3° | 109.1° |
C4 | C3 | H3 | 104.9° | 109.4° |
C3 | C4 | C5 | 107.3° | 108.6° |
C3 | C4 | O2 | 104.4° | 109.6° |
C3 | C4 | H4 | 116.3° | 109.6° |
O1 | C3 | H3 | 110.4° | 109.4° |
C3 | O1 | P1 | 124.8° | 106.8° |
C5 | C4 | O2 | 115.4° | 110.1° |
C5 | C4 | H4 | 105.5° | 109.3° |
C4 | C5 | C6 | 106.2° | 108.7° |
C4 | C5 | O3 | 110.7° | 109.6° |
C4 | C5 | H5 | 110.2° | 109.6° |
O2 | C4 | H4 | 108.3° | 109.6° |
C4 | O2 | HO2 | 104.4° | 106.8° |
C6 | C5 | O3 | 107.7° | 109.7° |
C6 | C5 | H5 | 113.1° | 109.6° |
C5 | C6 | H61 | 109.6° | 109.3° |
C5 | C6 | H62 | 109.6° | 109.4° |
O3 | C5 | H5 | 108.9° | 109.6° |
C5 | O3 | C8 | 115.5° | 106.8° |
H61 | C6 | H62 | 100.6° | 109.2° |
O4 | C7 | O5 | 125.6° | 120.0° |
C7 | O5 | HO5 | 115.8° | 120.0° |
O1 | P1 | O6 | 105.8° | 109.5° |
O1 | P1 | O7 | 103.5° | 109.4° |
O1 | P1 | O8 | 98.9° | 109.5° |
O3 | C8 | C9 | 124.2° | 109.5° |
O3 | C8 | C10 | 95.3° | 109.5° |
O3 | C8 | P2 | 102.8° | 109.5° |
O6 | P1 | O7 | 114.3° | 109.4° |
O6 | P1 | O8 | 113.8° | 109.5° |
O7 | P1 | O8 | 117.8° | 109.5° |
P1 | O7 | HO7 | 103.5° | 106.8° |
P1 | O8 | HO8 | 99.0° | 106.8° |
C9 | C8 | C10 | 117.5° | 109.4° |
C9 | C8 | P2 | 108.5° | 109.5° |
C8 | C9 | H91 | 124.2° | 109.5° |
C8 | C9 | H92 | 107.0° | 109.5° |
C8 | C9 | H93 | 107.0° | 109.4° |
C10 | C8 | P2 | 106.4° | 109.5° |
C8 | C10 | O9 | 145.3° | 120.0° |
C8 | C10 | O10 | 91.8° | 120.0° |
C8 | P2 | O11 | 101.5° | 109.5° |
C8 | P2 | O12 | 114.0° | 109.5° |
C8 | P2 | O13 | 107.5° | 109.5° |
H91 | C9 | H92 | 107.0° | 109.5° |
H91 | C9 | H93 | 107.0° | 109.4° |
H92 | C9 | H93 | 102.6° | 109.4° |
O9 | C10 | O10 | 122.9° | 120.0° |
C10 | O10 | H10 | 91.8° | 120.0° |
O11 | P2 | O12 | 111.2° | 109.5° |
O11 | P2 | O13 | 108.6° | 109.5° |
P2 | O11 | H11 | 101.5° | 106.8° |
O12 | P2 | O13 | 113.3° | 109.5° |
P2 | O13 | H13 | 107.5° | 106.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C7 | 179.3° | 180.0° |
C1 | C2 | C3 | H2 | 179.9° | 179.9° |
C1 | C2 | C3 | C4 | 20.8° | 17.0° |
C1 | C2 | C3 | O1 | 103.9° | 102.9° |
C1 | C2 | C3 | H3 | 136.5° | 137.4° |
C2 | C1 | C6 | C5 | 14.1° | 17.1° |
C2 | C1 | C6 | H61 | 139.3° | 103.0° |
C2 | C1 | C6 | H62 | 111.2° | 137.4° |
C2 | C1 | C7 | O4 | 33.1° | 0.0° |
C2 | C1 | C7 | O5 | 145.8° | 180.0° |
C6 | C1 | C2 | C3 | 0.1° | 0.4° |
C6 | C1 | C2 | H2 | 180.0° | 179.5° |
C1 | C6 | C5 | C4 | 47.3° | 49.6° |
C1 | C6 | C5 | H61 | 125.2° | 120.2° |
C1 | C6 | C5 | H62 | 125.2° | 120.2° |
C1 | C6 | C5 | O3 | 165.9° | 169.5° |
C1 | C6 | C5 | H5 | 73.7° | 70.1° |
C1 | C6 | H61 | H62 | 115.4° | 119.6° |
C6 | C1 | C7 | O4 | 147.6° | 180.0° |
C6 | C1 | C7 | O5 | 33.5° | 0.0° |
C7 | C1 | C2 | C3 | 179.3° | 179.6° |
C7 | C1 | C2 | H2 | 0.7° | 0.5° |
C7 | C1 | C6 | C5 | 166.6° | 162.9° |
C7 | C1 | C6 | H61 | 41.4° | 77.0° |
C7 | C1 | C6 | H62 | 68.1° | 42.6° |
C1 | C7 | O4 | O5 | 178.8° | 180.0° |
C1 | C7 | O5 | HO5 | 180.0° | 180.0° |
C2 | C3 | C4 | O1 | 123.3° | 120.1° |
C2 | C3 | C4 | H3 | 117.4° | 120.3° |
C2 | C3 | O1 | H3 | 117.8° | 119.7° |
C2 | C3 | C4 | C5 | 54.6° | 49.4° |
C2 | C3 | C4 | O2 | 177.6° | 169.7° |
C2 | C3 | C4 | H4 | 63.2° | 69.9° |
C2 | C3 | O1 | P1 | 98.9° | 120.0° |
H2 | C2 | C3 | C4 | 159.3° | 162.9° |
H2 | C2 | C3 | O1 | 76.0° | 77.1° |
H2 | C2 | C3 | H3 | 43.5° | 42.6° |
C4 | C3 | O1 | H3 | 116.0° | 119.6° |
C3 | C4 | C5 | O2 | 115.9° | 120.0° |
C3 | C4 | C5 | H4 | 124.6° | 119.5° |
C3 | C4 | O2 | H4 | 124.5° | 120.4° |
C3 | C4 | C5 | C6 | 65.4° | 67.7° |
C3 | C4 | C5 | O3 | 178.0° | 172.4° |
C3 | C4 | C5 | H5 | 57.4° | 52.0° |
C4 | C3 | O1 | P1 | 134.9° | 119.3° |
C3 | C4 | O2 | HO2 | 180.0° | 60.0° |
O1 | C3 | C4 | C5 | 68.7° | 70.7° |
O1 | C3 | C4 | O2 | 54.3° | 49.6° |
O1 | C3 | C4 | H4 | 173.5° | 169.9° |
C3 | O1 | P1 | O6 | 62.4° | 55.0° |
C3 | O1 | P1 | O7 | 58.1° | 65.0° |
C3 | O1 | P1 | O8 | 179.7° | 175.0° |
H3 | C3 | C4 | C5 | 172.0° | 169.7° |
H3 | C3 | C4 | O2 | 65.0° | 70.0° |
H3 | C3 | C4 | H4 | 54.2° | 50.3° |
H3 | C3 | O1 | P1 | 18.9° | 0.3° |
C5 | C4 | O2 | H4 | 118.0° | 120.3° |
C4 | C5 | C6 | O3 | 118.6° | 119.9° |
C4 | C5 | C6 | H5 | 121.0° | 119.8° |
C4 | C5 | O3 | H5 | 121.3° | 120.4° |
C4 | C5 | C6 | H61 | 172.5° | 70.5° |
C4 | C5 | C6 | H62 | 78.0° | 169.9° |
C5 | C4 | O2 | HO2 | 62.5° | 179.3° |
C4 | C5 | O3 | C8 | 110.2° | 131.9° |
O2 | C4 | C5 | C6 | 178.7° | 172.3° |
O2 | C4 | C5 | O3 | 62.1° | 52.4° |
O2 | C4 | C5 | H5 | 58.5° | 67.9° |
H4 | C4 | C5 | C6 | 59.2° | 51.8° |
H4 | C4 | C5 | O3 | 57.4° | 68.1° |
H4 | C4 | C5 | H5 | 178.0° | 171.6° |
H4 | C4 | O2 | HO2 | 55.5° | 60.4° |
C6 | C5 | O3 | H5 | 123.0° | 120.4° |
C5 | C6 | H61 | H62 | 115.4° | 119.7° |
C6 | C5 | O3 | C8 | 134.1° | 108.9° |
O3 | C5 | C6 | H61 | 68.9° | 49.3° |
O3 | C5 | C6 | H62 | 40.7° | 70.3° |
C5 | O3 | C8 | C9 | 41.1° | 53.6° |
C5 | O3 | C8 | C10 | 87.4° | 173.5° |
C5 | O3 | C8 | P2 | 164.4° | 66.5° |
H5 | C5 | C6 | H61 | 51.5° | 169.7° |
H5 | C5 | C6 | H62 | 161.0° | 50.1° |
H5 | C5 | O3 | C8 | 11.1° | 11.5° |
O4 | C7 | O5 | HO5 | 1.2° | 0.0° |
O1 | P1 | O6 | O7 | 113.2° | 120.0° |
O1 | P1 | O6 | O8 | 107.5° | 120.1° |
O1 | P1 | O7 | O8 | 107.9° | 120.0° |
O1 | P1 | O7 | HO7 | 180.0° | 60.0° |
O1 | P1 | O8 | HO8 | 180.0° | 180.0° |
O3 | C8 | C9 | C10 | 118.6° | 120.0° |
O3 | C8 | C9 | P2 | 120.7° | 120.0° |
O3 | C8 | C10 | P2 | 105.0° | 120.0° |
O3 | C8 | C9 | H91 | 180.0° | 55.8° |
O3 | C8 | C9 | H92 | 54.7° | 175.9° |
O3 | C8 | C9 | H93 | 54.7° | 64.2° |
O3 | C8 | C10 | O9 | 0.7° | 6.0° |
O3 | C8 | C10 | O10 | 178.6° | 174.1° |
O3 | C8 | P2 | O11 | 76.5° | 178.5° |
O3 | C8 | P2 | O12 | 43.1° | 61.5° |
O3 | C8 | P2 | O13 | 169.6° | 58.5° |
O6 | P1 | O7 | O8 | 137.6° | 120.0° |
O6 | P1 | O7 | HO7 | 65.5° | 180.0° |
O6 | P1 | O8 | HO8 | 68.3° | 60.0° |
O7 | P1 | O8 | HO8 | 69.5° | 60.0° |
O8 | P1 | O7 | HO7 | 72.1° | 60.0° |
C9 | C8 | C10 | P2 | 121.8° | 120.0° |
C8 | C9 | H91 | H92 | 125.4° | 120.0° |
C8 | C9 | H91 | H93 | 125.3° | 120.0° |
C8 | C9 | H92 | H93 | 112.4° | 119.9° |
C9 | C8 | C10 | O9 | 133.8° | 126.0° |
C9 | C8 | C10 | O10 | 45.4° | 54.0° |
C9 | C8 | P2 | O11 | 56.7° | 61.4° |
C9 | C8 | P2 | O12 | 176.3° | 58.6° |
C9 | C8 | P2 | O13 | 57.2° | 178.6° |
C10 | C8 | C9 | H91 | 61.4° | 64.2° |
C10 | C8 | C9 | H92 | 173.3° | 55.9° |
C10 | C8 | C9 | H93 | 63.9° | 175.8° |
C8 | C10 | O9 | O10 | 179.1° | 180.0° |
C8 | C10 | O10 | H10 | 180.0° | 180.0° |
C10 | C8 | P2 | O11 | 176.0° | 58.5° |
C10 | C8 | P2 | O12 | 56.4° | 178.5° |
C10 | C8 | P2 | O13 | 70.1° | 61.5° |
P2 | C8 | C9 | H91 | 59.3° | 175.8° |
P2 | C8 | C9 | H92 | 66.0° | 64.1° |
P2 | C8 | C9 | H93 | 175.4° | 55.9° |
P2 | C8 | C10 | O9 | 104.4° | 114.0° |
P2 | C8 | C10 | O10 | 76.4° | 65.9° |
C8 | P2 | O11 | O12 | 121.6° | 120.0° |
C8 | P2 | O11 | O13 | 113.1° | 120.0° |
C8 | P2 | O12 | O13 | 123.3° | 120.0° |
C8 | P2 | O11 | H11 | 180.0° | 180.0° |
C8 | P2 | O13 | H13 | 180.0° | 60.0° |
H91 | C9 | H92 | H93 | 112.4° | 120.0° |
O9 | C10 | O10 | H10 | 0.5° | 0.0° |
O11 | P2 | O12 | O13 | 122.6° | 120.0° |
O11 | P2 | O13 | H13 | 70.9° | 60.0° |
O12 | P2 | O11 | H11 | 58.4° | 60.0° |
O12 | P2 | O13 | H13 | 53.2° | 180.0° |
O13 | P2 | O11 | H11 | 66.9° | 60.0° |