XPM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.37Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | O2 | sing | 1.34Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C2A | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | CA | sing | 1.53Å | 1.54Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CB | CC | sing | 1.53Å | 1.51Å | |
| CC | CD | sing | 1.53Å | 1.52Å | |
| CD | CE | sing | 1.53Å | 1.53Å | |
| CE | CF | sing | 1.53Å | 1.54Å | |
| CF | CG | sing | 1.53Å | 1.53Å | |
| C2A | O2A | doub | 1.21Å | 1.24Å | |
| C2A | O2B | sing | 1.34Å | 1.26Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CA | HAA | sing | 1.09Å | 1.10Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| CC | HC | sing | 1.09Å | 1.10Å | |
| CC | HCA | sing | 1.09Å | 1.10Å | |
| CD | HD | sing | 1.09Å | 1.10Å | |
| CD | HDA | sing | 1.09Å | 1.10Å | |
| CE | HE | sing | 1.09Å | 1.10Å | |
| CE | HEA | sing | 1.09Å | 1.10Å | |
| CF | HF | sing | 1.09Å | 1.10Å | |
| CF | HFA | sing | 1.09Å | 1.10Å | |
| CG | HG | sing | 1.09Å | 1.10Å | |
| CG | HGA | sing | 1.09Å | 1.10Å | |
| CG | HGB | sing | 1.09Å | 1.10Å | |
| O2B | HO2B | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 115.9° | 120.0° |
| O1 | C1 | O2 | 131.1° | 120.0° |
| C2 | C1 | O2 | 104.5° | 120.0° |
| C1 | C2 | C3 | 110.6° | 109.5° |
| C1 | C2 | C2A | 107.0° | 109.5° |
| C1 | C2 | H2 | 113.7° | 109.4° |
| C1 | O2 | HO2 | 109.5° | 117.0° |
| C3 | C2 | C2A | 117.8° | 109.5° |
| C2 | C3 | C4 | 111.4° | 109.5° |
| C3 | C2 | H2 | 101.9° | 109.4° |
| C2 | C3 | H3 | 108.8° | 109.5° |
| C2 | C3 | H3A | 108.8° | 109.5° |
| C2 | C2A | O2A | 113.2° | 120.0° |
| C2 | C2A | O2B | 124.4° | 120.0° |
| C2A | C2 | H2 | 105.9° | 109.5° |
| C3 | C4 | C5 | 109.0° | 109.5° |
| C4 | C3 | H3 | 108.8° | 109.4° |
| C4 | C3 | H3A | 108.8° | 109.5° |
| C3 | C4 | H4 | 109.6° | 109.5° |
| C3 | C4 | H4A | 109.7° | 109.5° |
| C4 | C5 | C6 | 116.1° | 109.5° |
| C5 | C4 | H4 | 109.6° | 109.4° |
| C5 | C4 | H4A | 109.6° | 109.4° |
| C4 | C5 | H5 | 107.3° | 109.5° |
| C4 | C5 | H5A | 107.3° | 109.5° |
| C5 | C6 | C7 | 108.6° | 109.5° |
| C6 | C5 | H5 | 107.3° | 109.4° |
| C6 | C5 | H5A | 107.3° | 109.4° |
| C5 | C6 | H6 | 109.8° | 109.4° |
| C5 | C6 | H6A | 109.8° | 109.5° |
| C6 | C7 | C8 | 115.8° | 109.5° |
| C7 | C6 | H6 | 109.8° | 109.5° |
| C7 | C6 | H6A | 109.8° | 109.5° |
| C6 | C7 | H7 | 107.4° | 109.4° |
| C6 | C7 | H7A | 107.5° | 109.5° |
| C7 | C8 | C9 | 112.2° | 109.5° |
| C8 | C7 | H7 | 107.4° | 109.5° |
| C8 | C7 | H7A | 107.4° | 109.5° |
| C7 | C8 | H8 | 108.6° | 109.5° |
| C7 | C8 | H8A | 108.6° | 109.4° |
| C8 | C9 | CA | 116.1° | 109.5° |
| C9 | C8 | H8 | 108.6° | 109.5° |
| C9 | C8 | H8A | 108.6° | 109.5° |
| C8 | C9 | H9 | 107.3° | 109.5° |
| C8 | C9 | H9A | 107.3° | 109.4° |
| C9 | CA | CB | 108.4° | 109.5° |
| CA | C9 | H9 | 107.3° | 109.5° |
| CA | C9 | H9A | 107.3° | 109.5° |
| C9 | CA | HA | 109.8° | 109.4° |
| C9 | CA | HAA | 109.8° | 109.4° |
| CA | CB | CC | 112.8° | 109.5° |
| CB | CA | HA | 109.8° | 109.5° |
| CB | CA | HAA | 109.8° | 109.5° |
| CA | CB | HB | 108.4° | 109.4° |
| CA | CB | HBA | 108.4° | 109.5° |
| CB | CC | CD | 110.8° | 109.5° |
| CC | CB | HB | 108.4° | 109.5° |
| CC | CB | HBA | 108.4° | 109.5° |
| CB | CC | HC | 109.0° | 109.5° |
| CB | CC | HCA | 109.0° | 109.5° |
| CC | CD | CE | 107.6° | 109.5° |
| CD | CC | HC | 109.0° | 109.5° |
| CD | CC | HCA | 109.0° | 109.5° |
| CC | CD | HD | 110.1° | 109.5° |
| CC | CD | HDA | 110.1° | 109.5° |
| CD | CE | CF | 112.3° | 109.5° |
| CE | CD | HD | 110.1° | 109.4° |
| CE | CD | HDA | 110.1° | 109.5° |
| CD | CE | HE | 108.6° | 109.5° |
| CD | CE | HEA | 108.6° | 109.5° |
| CE | CF | CG | 112.6° | 109.5° |
| CF | CE | HE | 108.5° | 109.4° |
| CF | CE | HEA | 108.5° | 109.5° |
| CE | CF | HF | 108.4° | 109.5° |
| CE | CF | HFA | 108.4° | 109.5° |
| CG | CF | HF | 108.5° | 109.5° |
| CG | CF | HFA | 108.5° | 109.4° |
| CF | CG | HG | 109.5° | 109.4° |
| CF | CG | HGA | 109.5° | 109.5° |
| CF | CG | HGB | 109.5° | 109.5° |
| O2A | C2A | O2B | 122.3° | 120.0° |
| C2A | O2B | HO2B | 109.5° | 116.9° |
| H3 | C3 | H3A | 110.1° | 109.5° |
| H4 | C4 | H4A | 109.3° | 109.5° |
| H5 | C5 | H5A | 111.5° | 109.4° |
| H6 | C6 | H6A | 109.2° | 109.4° |
| H7 | C7 | H7A | 111.4° | 109.5° |
| H8 | C8 | H8A | 110.3° | 109.4° |
| H9 | C9 | H9A | 111.5° | 109.4° |
| HA | CA | HAA | 109.1° | 109.5° |
| HB | CB | HBA | 110.5° | 109.5° |
| HC | CC | HCA | 109.9° | 109.4° |
| HD | CD | HDA | 108.8° | 109.5° |
| HE | CE | HEA | 110.4° | 109.5° |
| HF | CF | HFA | 110.5° | 109.4° |
| HG | CG | HGA | 109.4° | 109.5° |
| HG | CG | HGB | 109.4° | 109.5° |
| HGA | CG | HGB | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O2 | 151.8° | 179.7° |
| O1 | C1 | C2 | C3 | 110.0° | 0.0° |
| O1 | C1 | C2 | C2A | 19.5° | 120.0° |
| O1 | C1 | C2 | H2 | 136.1° | 120.0° |
| O1 | C1 | O2 | HO2 | 0.0° | 0.0° |
| C1 | C2 | C3 | C2A | 123.5° | 120.0° |
| C1 | C2 | C3 | H2 | 121.3° | 120.0° |
| C1 | C2 | C2A | H2 | 121.7° | 120.0° |
| C1 | C2 | C3 | C4 | 143.4° | 65.0° |
| C1 | C2 | C2A | O2A | 113.8° | 120.0° |
| C1 | C2 | C2A | O2B | 61.7° | 60.0° |
| C2 | C1 | O2 | HO2 | 145.7° | 179.7° |
| C1 | C2 | C3 | H3 | 96.6° | 55.0° |
| C1 | C2 | C3 | H3A | 23.4° | 175.0° |
| O2 | C1 | C2 | C3 | 98.2° | 179.7° |
| O2 | C1 | C2 | C2A | 132.3° | 59.7° |
| O2 | C1 | C2 | H2 | 15.7° | 60.3° |
| C3 | C2 | C2A | H2 | 113.1° | 120.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 120.0° | 120.0° |
| C2 | C3 | C4 | C5 | 151.9° | 180.0° |
| C3 | C2 | C2A | O2A | 120.9° | 0.0° |
| C3 | C2 | C2A | O2B | 63.5° | 180.0° |
| C2 | C3 | H3 | H3A | 119.2° | 120.1° |
| C2 | C3 | C4 | H4 | 88.1° | 60.1° |
| C2 | C3 | C4 | H4A | 31.9° | 60.0° |
| C2A | C2 | C3 | C4 | 93.2° | 175.0° |
| C2 | C2A | O2A | O2B | 175.7° | 180.0° |
| C2A | C2 | C3 | H3 | 26.8° | 65.1° |
| C2A | C2 | C3 | H3A | 146.8° | 55.0° |
| C2 | C2A | O2B | HO2B | 175.2° | 180.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 120.0° | 120.0° |
| C3 | C4 | C5 | C6 | 140.1° | 180.0° |
| C4 | C3 | C2 | H2 | 22.1° | 55.0° |
| C4 | C3 | H3 | H3A | 119.2° | 120.0° |
| C3 | C4 | H4 | H4A | 120.2° | 120.1° |
| C3 | C4 | C5 | H5 | 20.1° | 60.0° |
| C3 | C4 | C5 | H5A | 99.9° | 60.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 120.0° | 120.0° |
| C4 | C5 | C6 | C7 | 146.4° | 180.0° |
| C5 | C4 | C3 | H3 | 31.9° | 60.0° |
| C5 | C4 | C3 | H3A | 88.1° | 60.0° |
| C5 | C4 | H4 | H4A | 120.2° | 120.0° |
| C4 | C5 | H5 | H5A | 117.2° | 120.0° |
| C4 | C5 | C6 | H6 | 93.6° | 60.0° |
| C4 | C5 | C6 | H6A | 26.4° | 59.9° |
| C5 | C6 | C7 | H6 | 120.0° | 119.9° |
| C5 | C6 | C7 | H6A | 120.0° | 120.1° |
| C5 | C6 | C7 | C8 | 112.6° | 180.0° |
| C6 | C5 | C4 | H4 | 99.9° | 60.0° |
| C6 | C5 | C4 | H4A | 20.1° | 60.0° |
| C6 | C5 | H5 | H5A | 117.3° | 119.9° |
| C5 | C6 | H6 | H6A | 120.3° | 119.9° |
| C5 | C6 | C7 | H7 | 7.4° | 60.0° |
| C5 | C6 | C7 | H7A | 127.4° | 60.0° |
| C6 | C7 | C8 | H7 | 120.0° | 119.9° |
| C6 | C7 | C8 | H7A | 120.0° | 120.0° |
| C6 | C7 | C8 | C9 | 112.2° | 179.9° |
| C7 | C6 | C5 | H5 | 26.4° | 60.0° |
| C7 | C6 | C5 | H5A | 93.6° | 59.9° |
| C7 | C6 | H6 | H6A | 120.4° | 120.1° |
| C6 | C7 | H7 | H7A | 117.4° | 120.0° |
| C6 | C7 | C8 | H8 | 7.8° | 60.0° |
| C6 | C7 | C8 | H8A | 127.8° | 59.9° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 120.0° | 120.0° |
| C7 | C8 | C9 | CA | 125.6° | NaN° |
| C8 | C7 | C6 | H6 | 127.4° | 60.0° |
| C8 | C7 | C6 | H6A | 7.4° | 60.0° |
| C8 | C7 | H7 | H7A | 117.4° | 120.0° |
| C7 | C8 | H8 | H8A | 118.9° | 119.9° |
| C7 | C8 | C9 | H9 | 5.6° | 59.9° |
| C7 | C8 | C9 | H9A | 114.4° | 60.0° |
| C8 | C9 | CA | H9 | 120.0° | 120.1° |
| C8 | C9 | CA | H9A | 120.0° | 120.0° |
| C8 | C9 | CA | CB | 134.9° | 180.0° |
| C9 | C8 | C7 | H7 | 127.8° | 60.0° |
| C9 | C8 | C7 | H7A | 7.9° | 60.0° |
| C9 | C8 | H8 | H8A | 118.9° | 120.0° |
| C8 | C9 | H9 | H9A | 117.3° | 119.9° |
| C8 | C9 | CA | HA | 14.9° | 60.0° |
| C8 | C9 | CA | HAA | 105.1° | 60.0° |
| C9 | CA | CB | HA | 120.0° | 120.0° |
| C9 | CA | CB | HAA | 120.0° | 120.0° |
| C9 | CA | CB | CC | 164.2° | 180.0° |
| CA | C9 | C8 | H8 | 114.4° | 60.0° |
| CA | C9 | C8 | H8A | 5.6° | 60.0° |
| CA | C9 | H9 | H9A | 117.3° | 120.0° |
| C9 | CA | HA | HAA | 120.5° | 119.9° |
| C9 | CA | CB | HB | 44.2° | 60.0° |
| C9 | CA | CB | HBA | 75.8° | 60.0° |
| CA | CB | CC | HB | 120.0° | 120.0° |
| CA | CB | CC | HBA | 120.0° | 120.0° |
| CA | CB | CC | CD | 150.5° | 180.0° |
| CB | CA | C9 | H9 | 105.1° | 60.0° |
| CB | CA | C9 | H9A | 14.9° | 60.0° |
| CB | CA | HA | HAA | 120.4° | 120.1° |
| CA | CB | HB | HBA | 118.6° | 120.0° |
| CA | CB | CC | HC | 30.5° | 60.0° |
| CA | CB | CC | HCA | 89.5° | 60.0° |
| CB | CC | CD | HC | 120.0° | 120.1° |
| CB | CC | CD | HCA | 120.0° | 120.0° |
| CB | CC | CD | CE | 160.1° | 180.0° |
| CC | CB | CA | HA | 75.9° | 60.0° |
| CC | CB | CA | HAA | 44.1° | 60.0° |
| CC | CB | HB | HBA | 118.7° | 120.0° |
| CB | CC | HC | HCA | 119.5° | 120.0° |
| CB | CC | CD | HD | 40.1° | 60.0° |
| CB | CC | CD | HDA | 79.9° | 60.0° |
| CC | CD | CE | HD | 120.0° | 120.0° |
| CC | CD | CE | HDA | 120.0° | 120.0° |
| CC | CD | CE | CF | 102.2° | 180.0° |
| CD | CC | CB | HB | 89.6° | 60.0° |
| CD | CC | CB | HBA | 30.5° | 60.0° |
| CD | CC | HC | HCA | 119.4° | 120.0° |
| CC | CD | HD | HDA | 120.8° | 120.1° |
| CC | CD | CE | HE | 17.8° | 60.0° |
| CC | CD | CE | HEA | 137.8° | 60.0° |
| CD | CE | CF | HE | 120.0° | 120.0° |
| CD | CE | CF | HEA | 120.0° | 120.0° |
| CD | CE | CF | CG | 160.4° | 180.0° |
| CE | CD | CC | HC | 79.9° | 60.0° |
| CE | CD | CC | HCA | 40.1° | 60.0° |
| CE | CD | HD | HDA | 120.8° | 120.0° |
| CD | CE | HE | HEA | 118.9° | 120.1° |
| CD | CE | CF | HF | 40.4° | 60.0° |
| CD | CE | CF | HFA | 79.6° | 60.0° |
| CE | CF | CG | HF | 120.0° | 120.1° |
| CE | CF | CG | HFA | 120.0° | 120.0° |
| CF | CE | CD | HD | 137.8° | 60.0° |
| CF | CE | CD | HDA | 17.8° | 60.0° |
| CF | CE | HE | HEA | 118.8° | 120.0° |
| CE | CF | HF | HFA | 118.7° | 120.0° |
| CE | CF | CG | HG | 180.0° | 60.0° |
| CE | CF | CG | HGA | 60.0° | 60.0° |
| CE | CF | CG | HGB | 60.0° | 180.0° |
| CG | CF | CE | HE | 79.6° | 60.0° |
| CG | CF | CE | HEA | 40.4° | 60.0° |
| CG | CF | HF | HFA | 118.7° | 119.9° |
| CF | CG | HG | HGA | 120.0° | 120.0° |
| CF | CG | HG | HGB | 120.0° | 120.0° |
| CF | CG | HGA | HGB | 120.0° | 120.0° |
| O2A | C2A | C2 | H2 | 7.8° | 120.0° |
| O2A | C2A | O2B | HO2B | 0.0° | 0.0° |
| O2B | C2A | C2 | H2 | 176.6° | 60.0° |
| H2 | C2 | C3 | H3 | 142.1° | 174.9° |
| H2 | C2 | C3 | H3A | 97.9° | 65.0° |
| H3 | C3 | C4 | H4 | 151.9° | 180.0° |
| H3 | C3 | C4 | H4A | 88.1° | 59.9° |
| H3A | C3 | C4 | H4 | 31.9° | 60.0° |
| H3A | C3 | C4 | H4A | 151.9° | 179.9° |
| H4 | C4 | C5 | H5 | 140.0° | 180.0° |
| H4 | C4 | C5 | H5A | 20.1° | 60.0° |
| H4A | C4 | C5 | H5 | 100.0° | 60.0° |
| H4A | C4 | C5 | H5A | 140.1° | 180.0° |
| H5 | C5 | C6 | H6 | 146.4° | 180.0° |
| H5 | C5 | C6 | H6A | 93.6° | 60.1° |
| H5A | C5 | C6 | H6 | 26.4° | 60.0° |
| H5A | C5 | C6 | H6A | 146.4° | 180.0° |
| H6 | C6 | C7 | H7 | 112.6° | 180.0° |
| H6 | C6 | C7 | H7A | 7.4° | 60.0° |
| H6A | C6 | C7 | H7 | 127.4° | 60.0° |
| H6A | C6 | C7 | H7A | 112.6° | 180.0° |
| H7 | C7 | C8 | H8 | 112.1° | 179.9° |
| H7 | C7 | C8 | H8A | 7.9° | 60.0° |
| H7A | C7 | C8 | H8 | 127.9° | 60.0° |
| H7A | C7 | C8 | H8A | 112.1° | 180.0° |
| H8 | C8 | C9 | H9 | 125.6° | 180.0° |
| H8 | C8 | C9 | H9A | 5.6° | 60.1° |
| H8A | C8 | C9 | H9 | 114.4° | 60.1° |
| H8A | C8 | C9 | H9A | 125.6° | 180.0° |
| H9 | C9 | CA | HA | 134.9° | 180.0° |
| H9 | C9 | CA | HAA | 14.9° | 60.0° |
| H9A | C9 | CA | HA | 105.1° | 60.0° |
| H9A | C9 | CA | HAA | 134.9° | 180.0° |
| HA | CA | CB | HB | 164.1° | 180.0° |
| HA | CA | CB | HBA | 44.2° | 60.0° |
| HAA | CA | CB | HB | 75.9° | 60.0° |
| HAA | CA | CB | HBA | 164.2° | 180.0° |
| HB | CB | CC | HC | 150.5° | 180.0° |
| HB | CB | CC | HCA | 30.4° | 59.9° |
| HBA | CB | CC | HC | 89.5° | 60.0° |
| HBA | CB | CC | HCA | 150.5° | 180.0° |
| HC | CC | CD | HD | 160.0° | 179.9° |
| HC | CC | CD | HDA | 40.0° | 60.0° |
| HCA | CC | CD | HD | 80.0° | 60.0° |
| HCA | CC | CD | HDA | 160.0° | 180.0° |
| HD | CD | CE | HE | 102.2° | 180.0° |
| HD | CD | CE | HEA | 17.8° | 60.0° |
| HDA | CD | CE | HE | 137.8° | 60.0° |
| HDA | CD | CE | HEA | 102.2° | 180.0° |
| HE | CE | CF | HF | 160.4° | 180.0° |
| HE | CE | CF | HFA | 40.4° | 60.0° |
| HEA | CE | CF | HF | 79.6° | 60.0° |
| HEA | CE | CF | HFA | 160.4° | 180.0° |
| HF | CF | CG | HG | 60.0° | 180.0° |
| HF | CF | CG | HGA | 180.0° | 60.0° |
| HF | CF | CG | HGB | 60.0° | 59.9° |
| HFA | CF | CG | HG | 60.0° | 60.0° |
| HFA | CF | CG | HGA | 60.0° | 180.0° |
| HFA | CF | CG | HGB | 180.0° | 60.0° |
| HG | CG | HGA | HGB | 119.9° | 120.0° |
