M55
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| C1 | O5 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| O5 | C5 | sing | 1.43Å | 1.40Å | |
| C3 | O3 | sing | 1.43Å | 1.40Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.41Å | |
| O6A | C6 | doub | 1.21Å | 1.18Å | |
| C6 | O6B | sing | 1.34Å | 1.40Å | |
| O6B | C01 | sing | 1.45Å | 1.41Å | |
| C01 | C07 | sing | 1.51Å | 1.52Å | |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C02 | H08 | sing | 1.08Å | 1.08Å | |
| C03 | H09 | sing | 1.08Å | 1.08Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C1 | 111.8° | 109.5° |
| O2 | C2 | C3 | 110.1° | 109.6° |
| O2 | C2 | H2 | 109.8° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C1 | O1 | 111.4° | 109.5° |
| C2 | C1 | O5 | 109.0° | 109.4° |
| C1 | C2 | C3 | 108.7° | 109.1° |
| C2 | C1 | H1 | 107.4° | 109.5° |
| C1 | C2 | H2 | 108.2° | 109.5° |
| O1 | C1 | O5 | 110.9° | 109.5° |
| O1 | C1 | H1 | 109.1° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C1 | O5 | C5 | 111.3° | 114.1° |
| O5 | C1 | H1 | 108.9° | 109.5° |
| C2 | C3 | O3 | 108.2° | 109.5° |
| C2 | C3 | C4 | 110.5° | 109.0° |
| C2 | C3 | H3 | 109.2° | 109.6° |
| C3 | C2 | H2 | 108.1° | 109.5° |
| O5 | C5 | C4 | 110.4° | 109.4° |
| O5 | C5 | C6 | 110.5° | 109.5° |
| O5 | C5 | H5 | 111.6° | 109.5° |
| O3 | C3 | C4 | 108.6° | 109.6° |
| O3 | C3 | H3 | 111.2° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | C5 | 108.7° | 109.2° |
| C3 | C4 | O4 | 112.9° | 109.5° |
| C4 | C3 | H3 | 109.2° | 109.5° |
| C3 | C4 | H4 | 107.9° | 109.6° |
| C4 | C5 | C6 | 105.0° | 109.5° |
| C5 | C4 | O4 | 109.8° | 109.5° |
| C5 | C4 | H4 | 107.9° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.4° |
| C5 | C6 | O6A | 119.4° | 120.0° |
| C5 | C6 | O6B | 119.5° | 120.0° |
| C6 | C5 | H5 | 109.6° | 109.5° |
| O4 | C4 | H4 | 109.5° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O6A | C6 | O6B | 121.0° | 120.0° |
| C6 | O6B | C01 | 118.1° | 117.0° |
| O6B | C01 | C07 | 104.6° | 109.5° |
| O6B | C01 | H01 | 110.7° | 109.5° |
| O6B | C01 | H02 | 110.7° | 109.5° |
| C01 | C07 | C06 | 120.1° | 120.0° |
| C01 | C07 | C02 | 119.8° | 120.0° |
| C07 | C01 | H01 | 110.6° | 109.5° |
| C07 | C01 | H02 | 110.7° | 109.4° |
| C06 | C07 | C02 | 120.1° | 120.0° |
| C07 | C06 | C05 | 119.7° | 120.0° |
| C07 | C06 | H12 | 120.2° | 120.0° |
| C07 | C02 | C03 | 120.1° | 120.0° |
| C07 | C02 | H08 | 120.0° | 120.0° |
| C06 | C05 | C04 | 120.4° | 120.0° |
| C06 | C05 | H11 | 119.8° | 120.0° |
| C05 | C06 | H12 | 120.1° | 120.0° |
| C02 | C03 | C04 | 120.1° | 120.0° |
| C03 | C02 | H08 | 119.9° | 120.0° |
| C02 | C03 | H09 | 120.0° | 120.0° |
| C05 | C04 | C03 | 119.7° | 120.0° |
| C05 | C04 | H10 | 120.2° | 120.0° |
| C04 | C05 | H11 | 119.8° | 120.0° |
| C04 | C03 | H09 | 120.0° | 120.0° |
| C03 | C04 | H10 | 120.2° | 120.1° |
| H01 | C01 | H02 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C1 | C3 | 121.8° | 119.9° |
| O2 | C2 | C1 | H2 | 121.0° | 120.2° |
| O2 | C2 | C1 | O1 | 58.0° | 57.5° |
| O2 | C2 | C1 | O5 | 179.3° | 177.5° |
| O2 | C2 | C3 | H2 | 119.9° | 120.2° |
| O2 | C2 | C3 | O3 | 65.4° | 63.2° |
| O2 | C2 | C3 | C4 | 175.9° | 176.9° |
| O2 | C2 | C3 | H3 | 55.7° | 57.0° |
| O2 | C2 | C1 | H1 | 61.5° | 62.5° |
| C2 | C1 | O1 | O5 | 121.6° | 120.0° |
| C2 | C1 | O1 | H1 | 118.4° | 120.0° |
| C2 | C1 | O5 | H1 | 116.9° | 120.0° |
| C1 | C2 | C3 | H2 | 117.3° | 119.9° |
| C2 | C1 | O5 | C5 | 66.7° | 61.2° |
| C1 | C2 | C3 | O3 | 171.8° | 176.9° |
| C1 | C2 | C3 | C4 | 53.1° | 56.9° |
| C1 | C2 | C3 | H3 | 67.1° | 62.9° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| O1 | C1 | O5 | H1 | 120.1° | 120.0° |
| O1 | C1 | C2 | C3 | 63.8° | 62.4° |
| O1 | C1 | O5 | C5 | 56.3° | 58.8° |
| O1 | C1 | C2 | H2 | 179.0° | 177.8° |
| O5 | C1 | C2 | C3 | 58.9° | 57.6° |
| C1 | O5 | C5 | C4 | 66.2° | 61.1° |
| C1 | O5 | C5 | C6 | 178.1° | 178.9° |
| O5 | C1 | C2 | H2 | 58.3° | 62.3° |
| C1 | O5 | C5 | H5 | 55.8° | 58.8° |
| O5 | C1 | O1 | HO1 | 58.4° | 60.1° |
| C2 | C3 | O3 | C4 | 119.9° | 119.6° |
| C2 | C3 | O3 | H3 | 119.9° | 120.2° |
| C2 | C3 | C4 | H3 | 120.2° | 119.9° |
| C2 | C3 | C4 | C5 | 51.7° | 56.9° |
| C2 | C3 | C4 | O4 | 173.8° | 176.9° |
| C2 | C3 | C4 | H4 | 65.1° | 63.0° |
| C3 | C2 | C1 | H1 | 176.8° | 177.6° |
| C3 | C2 | O2 | HO2 | 59.0° | 179.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.4° |
| O5 | C5 | C4 | C3 | 57.3° | 57.6° |
| O5 | C5 | C4 | C6 | 119.2° | 120.0° |
| O5 | C5 | C4 | H5 | 123.2° | 120.0° |
| O5 | C5 | C6 | H5 | 123.4° | 120.1° |
| O5 | C5 | C4 | O4 | 178.7° | 177.5° |
| O5 | C5 | C6 | O6A | 23.1° | 4.9° |
| O5 | C5 | C6 | O6B | 158.3° | 175.1° |
| O5 | C5 | C4 | H4 | 59.4° | 62.4° |
| C5 | O5 | C1 | H1 | 176.4° | 178.9° |
| O3 | C3 | C4 | H3 | 121.4° | 120.2° |
| O3 | C3 | C4 | C5 | 170.1° | 176.8° |
| O3 | C3 | C4 | O4 | 67.8° | 63.3° |
| O3 | C3 | C4 | H4 | 53.4° | 56.9° |
| O3 | C3 | C2 | H2 | 54.5° | 57.0° |
| C3 | C4 | C5 | O4 | 123.9° | 119.9° |
| C3 | C4 | C5 | H4 | 116.8° | 120.0° |
| C3 | C4 | C5 | C6 | 176.5° | 177.6° |
| C3 | C4 | O4 | H4 | 120.3° | 120.2° |
| C4 | C3 | C2 | H2 | 64.2° | 62.9° |
| C3 | C4 | C5 | H5 | 65.9° | 62.4° |
| C4 | C3 | O3 | HO3 | 60.0° | 180.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 179.9° |
| C4 | C5 | C6 | H5 | 117.5° | 120.0° |
| C5 | C4 | O4 | H4 | 118.3° | 120.1° |
| C4 | C5 | C6 | O6A | 96.0° | 115.0° |
| C4 | C5 | C6 | O6B | 82.6° | 65.0° |
| C5 | C4 | C3 | H3 | 68.5° | 63.0° |
| C5 | C4 | O4 | HO4 | 58.6° | 60.3° |
| C6 | C5 | C4 | O4 | 59.6° | 62.5° |
| C5 | C6 | O6A | O6B | 178.6° | 180.0° |
| C5 | C6 | O6B | C01 | 176.8° | 180.0° |
| C6 | C5 | C4 | H4 | 59.7° | 57.6° |
| O4 | C4 | C3 | H3 | 53.6° | 56.9° |
| O4 | C4 | C5 | H5 | 58.1° | 57.5° |
| O6A | C6 | O6B | C01 | 4.6° | 0.0° |
| O6A | C6 | C5 | H5 | 146.5° | 125.0° |
| C6 | O6B | C01 | C07 | 172.0° | 180.0° |
| C6 | O6B | C01 | H01 | 68.8° | 60.0° |
| C6 | O6B | C01 | H02 | 52.8° | 60.1° |
| O6B | C6 | C5 | H5 | 34.9° | 55.0° |
| O6B | C01 | C07 | H01 | 119.2° | 120.0° |
| O6B | C01 | C07 | H02 | 119.2° | 120.0° |
| O6B | C01 | C07 | C06 | 90.6° | 89.9° |
| O6B | C01 | C07 | C02 | 86.5° | 90.5° |
| O6B | C01 | H01 | H02 | 122.3° | 120.1° |
| C01 | C07 | C06 | C02 | 177.1° | 179.6° |
| C01 | C07 | C06 | C05 | 178.4° | 180.0° |
| C01 | C07 | C02 | C03 | 178.5° | 180.0° |
| C07 | C01 | H01 | H02 | 122.2° | 119.9° |
| C01 | C07 | C02 | H08 | 1.5° | 0.2° |
| C01 | C07 | C06 | H12 | 1.6° | 0.2° |
| C07 | C06 | C05 | H12 | 180.0° | 179.9° |
| C06 | C07 | C02 | C03 | 1.4° | 0.4° |
| C07 | C06 | C05 | C04 | 0.6° | 0.1° |
| C06 | C07 | C01 | H01 | 150.2° | 150.0° |
| C06 | C07 | C01 | H02 | 28.6° | 30.1° |
| C06 | C07 | C02 | H08 | 178.6° | 179.7° |
| C07 | C06 | C05 | H11 | 179.4° | 179.8° |
| C02 | C07 | C06 | C05 | 1.3° | 0.4° |
| C07 | C02 | C03 | H08 | 180.0° | 179.9° |
| C07 | C02 | C03 | C04 | 0.6° | 0.1° |
| C02 | C07 | C01 | H01 | 32.7° | 29.5° |
| C02 | C07 | C01 | H02 | 154.3° | 149.5° |
| C07 | C02 | C03 | H09 | 179.4° | 179.8° |
| C02 | C07 | C06 | H12 | 178.7° | 179.8° |
| C06 | C05 | C04 | H11 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.2° | 0.1° |
| C06 | C05 | C04 | H10 | 179.8° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.1° |
| C02 | C03 | C04 | H09 | 180.0° | 179.9° |
| C02 | C03 | C04 | H10 | 179.8° | 180.0° |
| C05 | C04 | C03 | H10 | 180.0° | 179.9° |
| C05 | C04 | C03 | H09 | 179.9° | 180.0° |
| C04 | C05 | C06 | H12 | 179.5° | 180.0° |
| C04 | C03 | C02 | H08 | 179.3° | 180.0° |
| C03 | C04 | C05 | H11 | 179.8° | 180.0° |
| H3 | C3 | C4 | H4 | 174.8° | 177.1° |
| H3 | C3 | C2 | H2 | 175.6° | 177.2° |
| H3 | C3 | O3 | HO3 | 60.2° | 59.8° |
| H4 | C4 | C5 | H5 | 177.4° | 177.6° |
| H4 | C4 | O4 | HO4 | 59.7° | 59.8° |
| H1 | C1 | C2 | H2 | 59.5° | 57.7° |
| H1 | C1 | O1 | HO1 | 61.6° | 60.0° |
| H08 | C02 | C03 | H09 | 0.6° | 0.1° |
| H09 | C03 | C04 | H10 | 0.2° | 0.0° |
| H10 | C04 | C05 | H11 | 0.2° | 0.1° |
| H11 | C05 | C06 | H12 | 0.5° | 0.1° |
| H2 | C2 | O2 | HO2 | 59.9° | 60.1° |
