Y45
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| O5 | C1 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | PAM | sing | 1.61Å | 1.62Å | |
| O31 | C31 | sing | 1.43Å | 1.43Å | |
| OAO | PAM | doub | 1.48Å | 1.52Å | |
| PAM | OAN | sing | 1.61Å | 1.51Å | |
| PAM | OA2 | sing | 1.61Å | 1.52Å | |
| C31 | C41 | sing | 1.53Å | 1.52Å | |
| C31 | C21 | sing | 1.53Å | 1.52Å | |
| O41 | C41 | sing | 1.43Å | 1.43Å | |
| C41 | C51 | sing | 1.53Å | 1.53Å | |
| C21 | OA2 | sing | 1.43Å | 1.46Å | |
| C21 | C11 | sing | 1.53Å | 1.53Å | |
| O61 | C61 | sing | 1.43Å | 1.42Å | |
| C11 | O51 | sing | 1.43Å | 1.43Å | |
| C11 | O11 | sing | 1.43Å | 1.40Å | |
| C51 | O51 | sing | 1.43Å | 1.44Å | |
| C51 | C61 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| OAN | H15 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C31 | H9 | sing | 1.09Å | 1.10Å | |
| C41 | H14 | sing | 1.09Å | 1.10Å | |
| C51 | H10 | sing | 1.09Å | 1.10Å | |
| C61 | H12 | sing | 1.09Å | 1.10Å | |
| C61 | H11 | sing | 1.09Å | 1.10Å | |
| O11 | H7 | sing | 0.97Å | 0.95Å | |
| O31 | H13 | sing | 0.97Å | 0.95Å | |
| O41 | H16 | sing | 0.97Å | 0.95Å | |
| O61 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O5 | 108.2° | 109.4° |
| O1 | C1 | C2 | 115.1° | 109.5° |
| O1 | C1 | H1 | 108.4° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C5 | C6 | O6 | 111.2° | 109.5° |
| C6 | C5 | O5 | 106.9° | 109.4° |
| C6 | C5 | C4 | 113.7° | 109.5° |
| C6 | C5 | H5 | 108.3° | 109.5° |
| C5 | C6 | H61 | 109.1° | 109.5° |
| C5 | C6 | H62 | 109.0° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| O6 | C6 | H61 | 109.0° | 109.4° |
| O6 | C6 | H62 | 109.0° | 109.5° |
| O5 | C5 | C4 | 110.6° | 109.4° |
| C5 | O5 | C1 | 115.5° | 114.1° |
| O5 | C5 | H5 | 109.2° | 109.5° |
| C5 | C4 | O4 | 109.3° | 109.6° |
| C5 | C4 | C3 | 109.6° | 109.2° |
| C5 | C4 | H4 | 108.8° | 109.6° |
| C4 | C5 | H5 | 108.1° | 109.5° |
| O4 | C4 | C3 | 110.0° | 109.5° |
| O4 | C4 | H4 | 110.2° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 113.9° |
| O5 | C1 | C2 | 109.9° | 109.4° |
| O5 | C1 | H1 | 108.1° | 109.5° |
| C1 | C2 | C3 | 111.7° | 109.2° |
| C1 | C2 | O2 | 108.6° | 109.5° |
| C2 | C1 | H1 | 106.9° | 109.5° |
| C1 | C2 | H2 | 109.9° | 109.5° |
| C4 | C3 | C2 | 111.3° | 109.0° |
| C4 | C3 | O3 | 112.2° | 109.6° |
| C4 | C3 | H3 | 107.6° | 109.6° |
| C3 | C4 | H4 | 108.9° | 109.5° |
| C2 | C3 | O3 | 109.1° | 109.5° |
| C3 | C2 | O2 | 105.6° | 109.5° |
| C3 | C2 | H2 | 109.9° | 109.6° |
| C2 | C3 | H3 | 107.7° | 109.5° |
| O3 | C3 | H3 | 108.8° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C2 | O2 | PAM | 124.1° | 123.0° |
| O2 | C2 | H2 | 111.1° | 109.6° |
| O2 | PAM | OAO | 104.4° | 109.5° |
| O2 | PAM | OAN | 102.5° | 109.5° |
| O2 | PAM | OA2 | 109.9° | 109.5° |
| O31 | C31 | C41 | 110.6° | 109.6° |
| O31 | C31 | C21 | 110.6° | 109.5° |
| O31 | C31 | H9 | 109.2° | 109.6° |
| C31 | O31 | H13 | 109.5° | 114.0° |
| OAO | PAM | OAN | 113.4° | 109.5° |
| OAO | PAM | OA2 | 112.7° | 109.5° |
| OAN | PAM | OA2 | 113.1° | 109.5° |
| PAM | OAN | H15 | 109.5° | 114.0° |
| PAM | OA2 | C21 | 118.2° | 123.0° |
| C41 | C31 | C21 | 110.5° | 109.0° |
| C31 | C41 | O41 | 109.7° | 109.5° |
| C31 | C41 | C51 | 108.8° | 109.2° |
| C41 | C31 | H9 | 107.9° | 109.5° |
| C31 | C41 | H14 | 109.3° | 109.5° |
| C31 | C21 | OA2 | 101.5° | 109.6° |
| C31 | C21 | C11 | 112.0° | 109.2° |
| C31 | C21 | H8 | 110.6° | 109.6° |
| C21 | C31 | H9 | 107.9° | 109.5° |
| O41 | C41 | C51 | 109.2° | 109.6° |
| O41 | C41 | H14 | 110.6° | 109.5° |
| C41 | O41 | H16 | 109.5° | 114.0° |
| C41 | C51 | O51 | 109.1° | 109.4° |
| C41 | C51 | C61 | 113.6° | 109.4° |
| C51 | C41 | H14 | 109.2° | 109.6° |
| C41 | C51 | H10 | 108.6° | 109.5° |
| OA2 | C21 | C11 | 110.3° | 109.5° |
| OA2 | C21 | H8 | 111.7° | 109.5° |
| C21 | C11 | O51 | 110.9° | 109.4° |
| C21 | C11 | O11 | 112.6° | 109.5° |
| C21 | C11 | H6 | 105.8° | 109.5° |
| C11 | C21 | H8 | 110.5° | 109.5° |
| O61 | C61 | C51 | 111.2° | 109.4° |
| O61 | C61 | H12 | 109.0° | 109.5° |
| O61 | C61 | H11 | 109.0° | 109.5° |
| C61 | O61 | H17 | 109.5° | 114.0° |
| O51 | C11 | O11 | 112.8° | 109.5° |
| C11 | O51 | C51 | 114.9° | 114.1° |
| O51 | C11 | H6 | 106.9° | 109.5° |
| O11 | C11 | H6 | 107.3° | 109.5° |
| C11 | O11 | H7 | 109.5° | 114.0° |
| O51 | C51 | C61 | 106.7° | 109.5° |
| O51 | C51 | H10 | 109.9° | 109.5° |
| C61 | C51 | H10 | 108.8° | 109.5° |
| C51 | C61 | H12 | 109.0° | 109.5° |
| C51 | C61 | H11 | 109.0° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H12 | C61 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O5 | C5 | 69.3° | 58.8° |
| O1 | C1 | O5 | C2 | 126.5° | 119.9° |
| O1 | C1 | O5 | H1 | 117.2° | 120.0° |
| O1 | C1 | C2 | H1 | 120.4° | 120.0° |
| O1 | C1 | C2 | C3 | 69.9° | 62.4° |
| O1 | C1 | C2 | O2 | 46.2° | 57.5° |
| O1 | C1 | C2 | H2 | 167.9° | 177.7° |
| C5 | C6 | O6 | H61 | 120.3° | 120.0° |
| C5 | C6 | O6 | H62 | 120.2° | 120.0° |
| C6 | C5 | O5 | C4 | 124.2° | 120.0° |
| C6 | C5 | O5 | H5 | 116.9° | 120.0° |
| C6 | C5 | C4 | H5 | 120.3° | 120.1° |
| C6 | C5 | C4 | O4 | 64.5° | 62.5° |
| C6 | C5 | O5 | C1 | 176.7° | 178.9° |
| C6 | C5 | C4 | C3 | 175.0° | 177.6° |
| C6 | C5 | C4 | H4 | 56.0° | 57.7° |
| C5 | C6 | O6 | HO6 | 180.0° | 179.9° |
| C5 | C6 | H61 | H62 | 119.2° | 120.0° |
| O6 | C6 | C5 | O5 | 70.7° | 65.0° |
| O6 | C6 | C5 | C4 | 51.6° | 175.1° |
| O6 | C6 | C5 | H5 | 171.7° | 55.0° |
| O6 | C6 | H61 | H62 | 119.2° | 120.0° |
| O5 | C5 | C4 | H5 | 119.5° | 120.0° |
| O5 | C5 | C4 | O4 | 175.3° | 177.6° |
| C5 | O5 | C1 | C2 | 57.2° | 61.1° |
| O5 | C5 | C4 | C3 | 54.8° | 57.6° |
| C5 | O5 | C1 | H1 | 173.5° | 178.8° |
| O5 | C5 | C4 | H4 | 64.3° | 62.3° |
| O5 | C5 | C6 | H61 | 49.5° | 175.0° |
| O5 | C5 | C6 | H62 | 169.0° | 55.0° |
| C5 | C4 | O4 | C3 | 120.3° | 119.7° |
| C5 | C4 | O4 | H4 | 119.6° | 120.2° |
| C4 | C5 | O5 | C1 | 59.1° | 61.2° |
| C5 | C4 | C3 | H4 | 119.0° | 120.0° |
| C5 | C4 | C3 | C2 | 52.9° | 57.0° |
| C5 | C4 | C3 | O3 | 175.5° | 176.8° |
| C5 | C4 | C3 | H3 | 64.8° | 62.9° |
| C4 | C5 | C6 | H61 | 171.8° | 55.1° |
| C4 | C5 | C6 | H62 | 68.7° | 64.9° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.3° |
| O4 | C4 | C3 | H4 | 120.9° | 120.0° |
| O4 | C4 | C3 | C2 | 173.0° | 177.0° |
| O4 | C4 | C3 | O3 | 64.4° | 63.2° |
| O4 | C4 | C3 | H3 | 55.3° | 57.1° |
| O4 | C4 | C5 | H5 | 55.8° | 57.5° |
| O5 | C1 | C2 | H1 | 117.1° | 120.0° |
| O5 | C1 | C2 | C3 | 52.6° | 57.6° |
| O5 | C1 | C2 | O2 | 168.7° | 177.5° |
| O5 | C1 | C2 | H2 | 69.6° | 62.4° |
| C1 | O5 | C5 | H5 | 59.7° | 58.8° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.1° |
| C1 | C2 | C3 | C4 | 52.6° | 56.9° |
| C1 | C2 | C3 | O2 | 117.9° | 119.9° |
| C1 | C2 | C3 | H2 | 122.2° | 119.9° |
| C1 | C2 | C3 | O3 | 176.9° | 176.9° |
| C1 | C2 | O2 | H2 | 121.0° | 120.1° |
| C1 | C2 | O2 | PAM | 115.8° | 120.0° |
| C1 | C2 | C3 | H3 | 65.2° | 63.0° |
| C2 | C1 | O1 | HO1 | 56.6° | 180.0° |
| C4 | C3 | C2 | O3 | 124.4° | 119.9° |
| C4 | C3 | C2 | H3 | 117.7° | 119.9° |
| C4 | C3 | O3 | H3 | 119.0° | 120.3° |
| C4 | C3 | C2 | O2 | 170.5° | 176.8° |
| C4 | C3 | C2 | H2 | 69.7° | 63.0° |
| C3 | C4 | C5 | H5 | 64.8° | 62.4° |
| C4 | C3 | O3 | HO3 | 180.0° | 60.4° |
| C3 | C4 | O4 | HO4 | 59.7° | 179.9° |
| C2 | C3 | O3 | H3 | 117.2° | 120.2° |
| C3 | C2 | O2 | H2 | 119.0° | 120.2° |
| C3 | C2 | O2 | PAM | 124.2° | 120.3° |
| C3 | C2 | C1 | H1 | 169.6° | 177.6° |
| C2 | C3 | C4 | H4 | 66.0° | 63.0° |
| C2 | C3 | O3 | HO3 | 56.2° | 180.0° |
| O3 | C3 | C2 | O2 | 65.1° | 63.2° |
| O3 | C3 | C2 | H2 | 54.7° | 57.0° |
| O3 | C3 | C4 | H4 | 56.5° | 56.9° |
| C2 | O2 | PAM | OAO | 152.7° | 55.0° |
| C2 | O2 | PAM | OAN | 34.3° | 65.0° |
| C2 | O2 | PAM | OA2 | 86.2° | 175.0° |
| O2 | C2 | C1 | H1 | 74.2° | 62.5° |
| O2 | C2 | C3 | H3 | 52.8° | 56.9° |
| O2 | PAM | OAO | OAN | 110.8° | 120.0° |
| O2 | PAM | OAO | OA2 | 119.2° | 120.0° |
| O2 | PAM | OAN | OA2 | 118.2° | 120.0° |
| O2 | PAM | OA2 | C21 | 95.5° | 175.0° |
| PAM | O2 | C2 | H2 | 5.2° | 0.1° |
| O2 | PAM | OAN | H15 | 112.0° | 60.0° |
| O31 | C31 | C41 | C21 | 122.9° | 119.9° |
| O31 | C31 | C41 | H9 | 119.4° | 120.3° |
| O31 | C31 | C21 | H9 | 119.4° | 120.2° |
| O31 | C31 | C41 | O41 | 61.5° | 63.2° |
| O31 | C31 | C41 | C51 | 179.0° | 176.8° |
| O31 | C31 | C21 | OA2 | 68.4° | 63.2° |
| O31 | C31 | C21 | C11 | 174.0° | 176.9° |
| O31 | C31 | C21 | H8 | 50.3° | 57.0° |
| O31 | C31 | C41 | H14 | 59.9° | 56.9° |
| OAO | PAM | OAN | OA2 | 129.8° | 120.0° |
| OAO | PAM | OA2 | C21 | 20.4° | 55.0° |
| OAO | PAM | OAN | H15 | 0.0° | 180.0° |
| OAN | PAM | OA2 | C21 | 150.6° | 65.0° |
| PAM | OA2 | C21 | C31 | 133.4° | 120.3° |
| PAM | OA2 | C21 | C11 | 107.8° | 120.0° |
| PAM | OA2 | C21 | H8 | 15.5° | 0.1° |
| OA2 | PAM | OAN | H15 | 129.8° | 60.0° |
| C41 | C31 | C21 | H9 | 117.8° | 119.9° |
| C31 | C41 | O41 | C51 | 119.2° | 119.7° |
| C31 | C41 | O41 | H14 | 120.6° | 120.1° |
| C31 | C41 | C51 | H14 | 119.2° | 119.9° |
| C41 | C31 | C21 | OA2 | 168.8° | 176.9° |
| C41 | C31 | C21 | C11 | 51.2° | 57.0° |
| C31 | C41 | C51 | O51 | 60.2° | 57.6° |
| C31 | C41 | C51 | C61 | 179.1° | 177.6° |
| C41 | C31 | C21 | H8 | 72.6° | 62.9° |
| C31 | C41 | C51 | H10 | 59.7° | 62.4° |
| C41 | C31 | O31 | H13 | 180.0° | 60.0° |
| C31 | C41 | O41 | H16 | 180.0° | 180.0° |
| C21 | C31 | C41 | O41 | 175.6° | 176.9° |
| C21 | C31 | C41 | C51 | 56.2° | 57.0° |
| C31 | C21 | OA2 | C11 | 118.8° | 119.7° |
| C31 | C21 | OA2 | H8 | 117.9° | 120.2° |
| C31 | C21 | C11 | H8 | 123.8° | 120.0° |
| C31 | C21 | C11 | O51 | 49.2° | 57.6° |
| C31 | C21 | C11 | O11 | 78.2° | 62.4° |
| C31 | C21 | C11 | H6 | 164.8° | 177.6° |
| C21 | C31 | C41 | H14 | 63.0° | 63.0° |
| C21 | C31 | O31 | H13 | 57.2° | 179.5° |
| O41 | C41 | C51 | H14 | 121.0° | 120.2° |
| O41 | C41 | C51 | O51 | 179.9° | 177.5° |
| O41 | C41 | C51 | C61 | 61.1° | 62.5° |
| O41 | C41 | C31 | H9 | 57.8° | 57.1° |
| O41 | C41 | C51 | H10 | 60.1° | 57.5° |
| C41 | C51 | C61 | O61 | 59.9° | 175.1° |
| C41 | C51 | O51 | C11 | 61.7° | 61.2° |
| C41 | C51 | O51 | C61 | 123.1° | 119.9° |
| C41 | C51 | O51 | H10 | 119.0° | 120.0° |
| C41 | C51 | C61 | H10 | 121.1° | 120.0° |
| C51 | C41 | C31 | H9 | 61.6° | 62.9° |
| C41 | C51 | C61 | H12 | 60.4° | 65.0° |
| C41 | C51 | C61 | H11 | 179.8° | 55.1° |
| C51 | C41 | O41 | H16 | 60.8° | 60.3° |
| OA2 | C21 | C11 | H8 | 124.0° | 120.1° |
| OA2 | C21 | C11 | O51 | 161.4° | 177.5° |
| OA2 | C21 | C11 | O11 | 34.0° | 57.6° |
| OA2 | C21 | C11 | H6 | 82.9° | 62.5° |
| OA2 | C21 | C31 | H9 | 51.0° | 57.0° |
| C21 | C11 | O51 | O11 | 127.3° | 120.0° |
| C21 | C11 | O51 | H6 | 114.9° | 120.0° |
| C21 | C11 | O11 | H6 | 116.0° | 120.0° |
| C21 | C11 | O51 | C51 | 55.7° | 61.2° |
| C11 | C21 | C31 | H9 | 66.7° | 62.9° |
| C21 | C11 | O11 | H7 | 180.0° | 180.0° |
| O61 | C61 | C51 | O51 | 60.4° | 65.0° |
| O61 | C61 | C51 | H12 | 120.3° | 120.0° |
| O61 | C61 | C51 | H11 | 120.3° | 120.0° |
| O61 | C61 | C51 | H10 | 179.0° | 55.1° |
| O61 | C61 | H12 | H11 | 119.2° | 120.0° |
| O51 | C11 | O11 | H6 | 117.5° | 120.0° |
| C11 | O51 | C51 | C61 | 175.1° | 178.9° |
| O51 | C11 | C21 | H8 | 74.6° | 62.4° |
| C11 | O51 | C51 | H10 | 57.3° | 58.8° |
| O51 | C11 | O11 | H7 | 53.5° | 60.0° |
| O11 | C11 | O51 | C51 | 71.6° | 58.8° |
| O11 | C11 | C21 | H8 | 158.0° | 177.6° |
| O51 | C51 | C61 | H10 | 118.6° | 120.1° |
| C51 | O51 | C11 | H6 | 170.6° | 178.8° |
| O51 | C51 | C41 | H14 | 59.0° | 62.3° |
| O51 | C51 | C61 | H12 | 179.3° | 54.9° |
| O51 | C51 | C61 | H11 | 59.9° | 175.0° |
| C61 | C51 | C41 | H14 | 59.9° | 57.7° |
| C51 | C61 | H12 | H11 | 119.2° | 120.0° |
| C51 | C61 | O61 | H17 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 47.4° | 57.7° |
| H1 | C1 | O1 | HO1 | 63.0° | 59.9° |
| H2 | C2 | C3 | H3 | 172.6° | 177.2° |
| H3 | C3 | C4 | H4 | 176.2° | 177.2° |
| H3 | C3 | O3 | HO3 | 61.0° | 59.8° |
| H4 | C4 | C5 | H5 | 176.2° | 177.7° |
| H4 | C4 | O4 | HO4 | 60.4° | 59.9° |
| H5 | C5 | C6 | H61 | 68.0° | 65.0° |
| H5 | C5 | C6 | H62 | 51.5° | 175.0° |
| HO6 | O6 | C6 | H61 | 59.7° | 60.0° |
| HO6 | O6 | C6 | H62 | 59.8° | 60.0° |
| H6 | C11 | C21 | H8 | 41.0° | 57.6° |
| H6 | C11 | O11 | H7 | 64.0° | 60.0° |
| H8 | C21 | C31 | H9 | 169.6° | 177.2° |
| H9 | C31 | C41 | H14 | 179.2° | 177.2° |
| H9 | C31 | O31 | H13 | 61.4° | 60.3° |
| H14 | C41 | C51 | H10 | 178.9° | 177.7° |
| H14 | C41 | O41 | H16 | 59.4° | 59.9° |
| H10 | C51 | C61 | H12 | 60.7° | 175.1° |
| H10 | C51 | C61 | H11 | 58.7° | 64.9° |
| H12 | C61 | O61 | H17 | 59.7° | 60.0° |
| H11 | C61 | O61 | H17 | 59.7° | 60.0° |
