CEZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.43Å | 1.50Å | |
| O3 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| O61 | C61 | sing | 1.43Å | 1.52Å | |
| C61 | C51 | sing | 1.53Å | 1.48Å | |
| O4 | C4 | sing | 1.43Å | 1.46Å | |
| O51 | C51 | sing | 1.43Å | 1.54Å | |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C1 | O5 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| O1 | C41 | sing | 1.43Å | 1.48Å | |
| C51 | C41 | sing | 1.53Å | 1.61Å | |
| C5 | O5 | sing | 1.43Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C41 | C31 | sing | 1.53Å | 1.55Å | |
| C31 | O31 | sing | 1.43Å | 1.41Å | |
| C31 | C21 | sing | 1.53Å | 1.61Å | |
| C6 | O6 | sing | 1.43Å | 1.45Å | |
| C21 | O21 | sing | 1.43Å | 1.45Å | |
| C21 | C11 | sing | 1.51Å | 1.48Å | |
| O11 | C11 | doub | 1.21Å | 1.25Å | |
| C11 | O12 | sing | 1.34Å | 1.29Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| O21 | H14 | sing | 0.97Å | 0.95Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| O31 | H16 | sing | 0.97Å | 0.95Å | |
| C41 | H17 | sing | 1.09Å | 1.10Å | |
| C51 | H18 | sing | 1.09Å | 1.10Å | |
| O51 | H19 | sing | 0.97Å | 0.95Å | |
| C61 | H20 | sing | 1.09Å | 1.10Å | |
| C61 | H21 | sing | 1.09Å | 1.10Å | |
| O61 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C3 | 103.6° | 109.6° |
| O2 | C2 | C1 | 100.8° | 109.5° |
| O2 | C2 | H2 | 114.8° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O3 | C3 | C2 | 107.4° | 109.5° |
| O3 | C3 | C4 | 111.9° | 109.5° |
| O3 | C3 | H3 | 112.4° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C2 | C3 | C4 | 103.8° | 109.0° |
| C3 | C2 | C1 | 108.7° | 109.2° |
| C3 | C2 | H2 | 113.8° | 109.5° |
| C2 | C3 | H3 | 110.2° | 109.5° |
| C3 | C4 | O4 | 104.9° | 109.6° |
| C3 | C4 | C5 | 112.3° | 109.1° |
| C3 | C4 | H4 | 110.2° | 109.5° |
| C4 | C3 | H3 | 110.7° | 109.5° |
| C2 | C1 | O1 | 100.7° | 109.5° |
| C2 | C1 | O5 | 110.0° | 109.4° |
| C2 | C1 | H1 | 111.3° | 109.5° |
| C1 | C2 | H2 | 113.8° | 109.6° |
| O61 | C61 | C51 | 103.7° | 109.4° |
| O61 | C61 | H20 | 110.9° | 109.5° |
| O61 | C61 | H21 | 110.9° | 109.5° |
| C61 | O61 | H22 | 109.5° | 114.0° |
| C61 | C51 | O51 | 108.0° | 109.5° |
| C61 | C51 | C41 | 115.7° | 109.4° |
| C61 | C51 | H18 | 107.2° | 109.4° |
| C51 | C61 | H20 | 110.9° | 109.5° |
| C51 | C61 | H21 | 110.9° | 109.4° |
| O4 | C4 | C5 | 107.7° | 109.5° |
| O4 | C4 | H4 | 111.2° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O51 | C51 | C41 | 113.0° | 109.5° |
| O51 | C51 | H18 | 106.5° | 109.5° |
| C51 | O51 | H19 | 109.5° | 114.0° |
| O1 | C1 | O5 | 107.1° | 109.5° |
| C1 | O1 | C41 | 116.4° | 114.0° |
| O1 | C1 | H1 | 113.7° | 109.5° |
| C1 | O5 | C5 | 111.3° | 114.1° |
| O5 | C1 | H1 | 113.3° | 109.4° |
| C4 | C5 | O5 | 104.7° | 109.4° |
| C4 | C5 | C6 | 117.9° | 109.4° |
| C4 | C5 | H5 | 109.6° | 109.5° |
| C5 | C4 | H4 | 110.5° | 109.5° |
| O1 | C41 | C51 | 114.8° | 109.5° |
| O1 | C41 | C31 | 103.6° | 109.5° |
| O1 | C41 | H17 | 106.0° | 109.5° |
| C51 | C41 | C31 | 121.2° | 109.4° |
| C51 | C41 | H17 | 104.7° | 109.5° |
| C41 | C51 | H18 | 105.8° | 109.4° |
| O5 | C5 | C6 | 105.2° | 109.5° |
| O5 | C5 | H5 | 110.1° | 109.5° |
| C5 | C6 | O6 | 109.8° | 109.4° |
| C6 | C5 | H5 | 109.1° | 109.5° |
| C5 | C6 | H61 | 109.4° | 109.5° |
| C5 | C6 | H62 | 109.4° | 109.5° |
| C41 | C31 | O31 | 112.3° | 109.5° |
| C41 | C31 | C21 | 118.2° | 109.5° |
| C41 | C31 | H15 | 107.8° | 109.5° |
| C31 | C41 | H17 | 105.3° | 109.4° |
| O31 | C31 | C21 | 101.4° | 109.4° |
| O31 | C31 | H15 | 109.6° | 109.5° |
| C31 | O31 | H16 | 109.5° | 114.0° |
| C31 | C21 | O21 | 103.4° | 109.5° |
| C31 | C21 | C11 | 110.5° | 109.5° |
| C31 | C21 | H13 | 107.1° | 109.4° |
| C21 | C31 | H15 | 107.1° | 109.4° |
| O6 | C6 | H61 | 109.4° | 109.5° |
| O6 | C6 | H62 | 109.4° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| O21 | C21 | C11 | 117.5° | 109.5° |
| O21 | C21 | H13 | 109.1° | 109.5° |
| C21 | O21 | H14 | 109.5° | 114.0° |
| C21 | C11 | O11 | 101.6° | 120.0° |
| C21 | C11 | O12 | 125.1° | 120.1° |
| C11 | C21 | H13 | 108.7° | 109.5° |
| O11 | C11 | O12 | 130.7° | 120.0° |
| C11 | O12 | H12 | 109.5° | 117.0° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H20 | C61 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C3 | O3 | 78.3° | 63.3° |
| O2 | C2 | C3 | C1 | 106.6° | 119.9° |
| O2 | C2 | C3 | H2 | 125.4° | 120.2° |
| O2 | C2 | C3 | C4 | 163.0° | 176.9° |
| O2 | C2 | C1 | H2 | 123.5° | 120.1° |
| O2 | C2 | C1 | O1 | 80.0° | 62.5° |
| O2 | C2 | C1 | O5 | 167.2° | 177.6° |
| O2 | C2 | C1 | H1 | 40.8° | 57.6° |
| O2 | C2 | C3 | H3 | 44.4° | 57.0° |
| O3 | C3 | C2 | C4 | 118.7° | 119.8° |
| O3 | C3 | C2 | H3 | 122.7° | 120.3° |
| O3 | C3 | C4 | H3 | 126.3° | 120.3° |
| O3 | C3 | C2 | C1 | 175.1° | 176.9° |
| O3 | C3 | C4 | O4 | 64.0° | 63.2° |
| O3 | C3 | C4 | C5 | 179.3° | 176.9° |
| O3 | C3 | C2 | H2 | 47.1° | 56.9° |
| O3 | C3 | C4 | H4 | 55.8° | 57.0° |
| C2 | C3 | C4 | H3 | 118.2° | 119.9° |
| C3 | C2 | C1 | H2 | 128.0° | 119.9° |
| C2 | C3 | C4 | O4 | 179.5° | 176.9° |
| C3 | C2 | C1 | O1 | 171.5° | 177.6° |
| C3 | C2 | C1 | O5 | 58.6° | 57.6° |
| C2 | C3 | C4 | C5 | 63.8° | 57.0° |
| C3 | C2 | C1 | H1 | 67.7° | 62.3° |
| C3 | C2 | O2 | HO2 | 180.0° | 179.7° |
| C2 | C3 | C4 | H4 | 59.7° | 62.9° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C4 | C3 | C2 | C1 | 56.4° | 57.0° |
| C3 | C4 | O4 | C5 | 119.8° | 119.7° |
| C3 | C4 | O4 | H4 | 119.0° | 120.2° |
| C3 | C4 | C5 | H4 | 123.4° | 119.9° |
| C3 | C4 | C5 | O5 | 67.1° | 57.6° |
| C3 | C4 | C5 | C6 | 176.5° | 177.6° |
| C4 | C3 | C2 | H2 | 71.6° | 62.9° |
| C3 | C4 | C5 | H5 | 50.9° | 62.4° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.2° |
| C4 | C3 | O3 | HO3 | 66.7° | 179.6° |
| C2 | C1 | O1 | O5 | 115.0° | 119.9° |
| C2 | C1 | O1 | H1 | 119.0° | 120.1° |
| C2 | C1 | O5 | H1 | 125.2° | 120.0° |
| C2 | C1 | O1 | C41 | 174.0° | 168.9° |
| C2 | C1 | O5 | C5 | 63.2° | 61.2° |
| C1 | C2 | O2 | HO2 | 67.5° | 60.0° |
| C1 | C2 | C3 | H3 | 62.2° | 62.8° |
| O61 | C61 | C51 | H20 | 119.1° | 120.1° |
| O61 | C61 | C51 | H21 | 119.0° | 120.0° |
| O61 | C61 | C51 | O51 | 54.2° | 64.7° |
| O61 | C61 | C51 | C41 | 178.0° | 175.3° |
| O61 | C61 | C51 | H18 | 60.2° | 55.3° |
| O61 | C61 | H20 | H21 | 122.7° | 120.1° |
| C61 | C51 | O51 | C41 | 129.4° | 120.0° |
| C61 | C51 | O51 | H18 | 114.9° | 120.0° |
| C61 | C51 | C41 | O1 | 54.3° | 64.9° |
| C61 | C51 | C41 | H18 | 118.5° | 119.9° |
| C61 | C51 | C41 | C31 | 71.3° | 175.2° |
| C61 | C51 | C41 | H17 | 170.2° | 55.2° |
| C61 | C51 | O51 | H19 | 180.0° | 60.0° |
| C51 | C61 | H20 | H21 | 122.7° | 119.9° |
| C51 | C61 | O61 | H22 | 180.0° | 180.0° |
| O4 | C4 | C5 | H4 | 121.6° | 120.1° |
| O4 | C4 | C5 | O5 | 178.0° | 177.6° |
| O4 | C4 | C5 | C6 | 61.5° | 62.4° |
| O4 | C4 | C5 | H5 | 64.0° | 57.6° |
| O4 | C4 | C3 | H3 | 62.3° | 57.1° |
| O51 | C51 | C41 | O1 | 71.0° | 175.1° |
| O51 | C51 | C41 | H18 | 116.2° | 120.0° |
| O51 | C51 | C41 | C31 | 163.4° | 55.1° |
| O51 | C51 | C41 | H17 | 44.9° | 64.8° |
| O51 | C51 | C61 | H20 | 64.9° | 175.2° |
| O51 | C51 | C61 | H21 | 173.3° | 55.3° |
| O1 | C1 | O5 | H1 | 126.2° | 120.1° |
| C1 | O1 | C41 | C51 | 92.5° | 102.4° |
| O1 | C1 | O5 | C5 | 171.8° | 178.8° |
| C1 | O1 | C41 | C31 | 133.2° | 137.6° |
| O1 | C1 | C2 | H2 | 43.5° | 57.7° |
| C1 | O1 | C41 | H17 | 22.7° | 17.6° |
| C1 | O5 | C5 | C4 | 64.8° | 61.2° |
| O5 | C1 | O1 | C41 | 59.0° | 71.2° |
| C1 | O5 | C5 | C6 | 170.3° | 178.9° |
| O5 | C1 | C2 | H2 | 69.3° | 62.3° |
| C1 | O5 | C5 | H5 | 52.9° | 58.8° |
| C4 | C5 | O5 | C6 | 124.9° | 119.9° |
| C4 | C5 | O5 | H5 | 117.6° | 120.0° |
| C4 | C5 | C6 | H5 | 125.8° | 120.0° |
| C4 | C5 | C6 | O6 | 71.0° | 175.1° |
| C5 | C4 | O4 | HO4 | 60.2° | 180.0° |
| C5 | C4 | C3 | H3 | 54.4° | 62.9° |
| C4 | C5 | C6 | H61 | 169.0° | 55.1° |
| C4 | C5 | C6 | H62 | 49.0° | 65.0° |
| O1 | C41 | C51 | C31 | 125.6° | 120.0° |
| O1 | C41 | C51 | H17 | 115.9° | 120.1° |
| O1 | C41 | C31 | H17 | 111.1° | 120.0° |
| O1 | C41 | C31 | O31 | 58.0° | 65.0° |
| O1 | C41 | C31 | C21 | 175.6° | 55.0° |
| C41 | O1 | C1 | H1 | 66.9° | 48.8° |
| O1 | C41 | C31 | H15 | 62.9° | 175.0° |
| O1 | C41 | C51 | H18 | 172.9° | 55.1° |
| C51 | C41 | C31 | H17 | 118.3° | 120.0° |
| C51 | C41 | C31 | O31 | 171.4° | 55.0° |
| C51 | C41 | C31 | C21 | 53.9° | 175.0° |
| C51 | C41 | C31 | H15 | 67.7° | 65.0° |
| C41 | C51 | O51 | H19 | 50.6° | 60.0° |
| C41 | C51 | C61 | H20 | 63.0° | 55.2° |
| C41 | C51 | C61 | H21 | 58.9° | 64.8° |
| O5 | C5 | C6 | H5 | 118.1° | 120.1° |
| O5 | C5 | C6 | O6 | 45.1° | 65.0° |
| C5 | O5 | C1 | H1 | 62.1° | 58.8° |
| O5 | C5 | C4 | H4 | 56.4° | 62.3° |
| O5 | C5 | C6 | H61 | 74.9° | 175.0° |
| O5 | C5 | C6 | H62 | 165.2° | 55.0° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 120.0° | 120.0° |
| C6 | C5 | C4 | H4 | 60.1° | 57.7° |
| C5 | C6 | H61 | H62 | 119.8° | 120.1° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C41 | C31 | O31 | C21 | 127.2° | 120.0° |
| C41 | C31 | O31 | H15 | 119.8° | 120.0° |
| C41 | C31 | C21 | H15 | 121.9° | 120.0° |
| C41 | C31 | C21 | O21 | 54.2° | 55.0° |
| C41 | C31 | C21 | C11 | 179.3° | 175.0° |
| C41 | C31 | C21 | H13 | 61.0° | 65.0° |
| C41 | C31 | O31 | H16 | 180.0° | 60.0° |
| C31 | C41 | C51 | H18 | 47.3° | 64.9° |
| O31 | C31 | C21 | H15 | 114.9° | 120.0° |
| O31 | C31 | C21 | O21 | 69.0° | 65.0° |
| O31 | C31 | C21 | C11 | 57.5° | 55.0° |
| O31 | C31 | C21 | H13 | 175.8° | 175.0° |
| O31 | C31 | C41 | H17 | 53.1° | 175.0° |
| C31 | C21 | O21 | C11 | 121.9° | 120.0° |
| C31 | C21 | O21 | H13 | 113.7° | 119.9° |
| C31 | C21 | C11 | H13 | 117.3° | 119.9° |
| C31 | C21 | C11 | O11 | 66.8° | 115.0° |
| C31 | C21 | C11 | O12 | 129.8° | 65.0° |
| C31 | C21 | O21 | H14 | 180.0° | 60.0° |
| C21 | C31 | O31 | H16 | 52.8° | 60.0° |
| C21 | C31 | C41 | H17 | 64.4° | 65.0° |
| O6 | C6 | C5 | H5 | 163.2° | 55.0° |
| O6 | C6 | H61 | H62 | 119.9° | 120.0° |
| O21 | C21 | C11 | H13 | 124.5° | 120.0° |
| O21 | C21 | C11 | O11 | 175.0° | 5.0° |
| O21 | C21 | C11 | O12 | 11.6° | 175.0° |
| O21 | C21 | C31 | H15 | 176.1° | 175.0° |
| C21 | C11 | O11 | O12 | 162.0° | 180.0° |
| C21 | C11 | O12 | H12 | 158.3° | 180.0° |
| C11 | C21 | O21 | H14 | 58.1° | 60.0° |
| C11 | C21 | C31 | H15 | 57.4° | 65.0° |
| O11 | C11 | O12 | H12 | 0.0° | 0.0° |
| O11 | C11 | C21 | H13 | 50.5° | 125.1° |
| O12 | C11 | C21 | H13 | 112.9° | 55.0° |
| H1 | C1 | C2 | H2 | 164.3° | 177.8° |
| H2 | C2 | O2 | HO2 | 55.3° | 60.1° |
| H2 | C2 | C3 | H3 | 169.8° | 177.2° |
| H5 | C5 | C4 | H4 | 174.4° | 177.7° |
| H5 | C5 | C6 | H61 | 43.2° | 64.9° |
| H5 | C5 | C6 | H62 | 76.7° | 175.0° |
| H4 | C4 | O4 | HO4 | 60.9° | 59.9° |
| H4 | C4 | C3 | H3 | 178.0° | 177.2° |
| H3 | C3 | O3 | HO3 | 58.7° | 60.2° |
| H61 | C6 | O6 | HO6 | 59.9° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H13 | C21 | O21 | H14 | 66.3° | 179.9° |
| H13 | C21 | C31 | H15 | 60.9° | 55.0° |
| H15 | C31 | O31 | H16 | 60.2° | 180.0° |
| H15 | C31 | C41 | H17 | 174.0° | 55.0° |
| H17 | C41 | C51 | H18 | 71.3° | 175.2° |
| H18 | C51 | O51 | H19 | 65.1° | 180.0° |
| H18 | C51 | C61 | H20 | 179.3° | 64.8° |
| H18 | C51 | C61 | H21 | 58.8° | 175.3° |
| H20 | C61 | O61 | H22 | 60.9° | 60.0° |
| H21 | C61 | O61 | H22 | 61.0° | 60.1° |
