4R1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.44Å | |
| N2 | C2 | sing | 1.47Å | 1.46Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| O5 | C5 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| OAB | PAP | doub | 1.48Å | 1.51Å | |
| O6 | PAP | sing | 1.61Å | 1.60Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| PAP | OAG | sing | 1.61Å | 1.52Å | |
| PAP | OAF | sing | 1.61Å | 1.51Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| OAF | H7 | sing | 0.97Å | 0.95Å | |
| OAG | H8 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N2 | HN21 | sing | 1.01Å | 1.00Å | |
| N2 | HN22 | sing | 1.01Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| 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) |
| O1 | C1 | O5 | 109.6° | 109.5° |
| O1 | C1 | C2 | 112.5° | 109.4° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| N2 | C2 | C1 | 109.3° | 109.6° |
| N2 | C2 | C3 | 112.1° | 109.5° |
| N2 | C2 | H2 | 109.2° | 109.6° |
| C2 | N2 | HN21 | 109.5° | 110.9° |
| C2 | N2 | HN22 | 109.4° | 111.0° |
| O5 | C1 | C2 | 107.0° | 109.4° |
| C1 | O5 | C5 | 109.0° | 114.1° |
| O5 | C1 | H1 | 109.7° | 109.5° |
| C1 | C2 | C3 | 109.4° | 109.1° |
| C1 | C2 | H2 | 108.4° | 109.5° |
| C2 | C1 | H1 | 108.5° | 109.4° |
| O5 | C5 | C6 | 107.2° | 109.5° |
| O5 | C5 | C4 | 109.1° | 109.4° |
| O5 | C5 | H5 | 110.5° | 109.5° |
| C2 | C3 | O3 | 110.2° | 109.5° |
| C2 | C3 | C4 | 109.8° | 109.0° |
| C3 | C2 | H2 | 108.3° | 109.5° |
| C2 | C3 | H3 | 108.8° | 109.5° |
| OAB | PAP | O6 | 103.2° | 109.4° |
| OAB | PAP | OAG | 114.5° | 109.4° |
| OAB | PAP | OAF | 114.7° | 109.5° |
| PAP | O6 | C6 | 121.0° | 123.0° |
| O6 | PAP | OAG | 104.8° | 109.5° |
| O6 | PAP | OAF | 104.3° | 109.5° |
| O6 | C6 | C5 | 105.8° | 109.5° |
| O6 | C6 | H61 | 110.4° | 109.5° |
| O6 | C6 | H62 | 110.4° | 109.5° |
| C6 | C5 | C4 | 111.5° | 109.5° |
| C6 | C5 | H5 | 109.3° | 109.5° |
| C5 | C6 | H61 | 110.4° | 109.4° |
| C5 | C6 | H62 | 110.4° | 109.4° |
| C5 | C4 | C3 | 109.2° | 109.2° |
| C5 | C4 | O4 | 109.2° | 109.5° |
| C5 | C4 | H4 | 108.2° | 109.6° |
| C4 | C5 | H5 | 109.3° | 109.5° |
| O3 | C3 | C4 | 108.9° | 109.6° |
| O3 | C3 | H3 | 110.2° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | O4 | 113.0° | 109.5° |
| C3 | C4 | H4 | 107.9° | 109.5° |
| C4 | C3 | H3 | 108.8° | 109.6° |
| OAG | PAP | OAF | 113.7° | 109.5° |
| PAP | OAG | H8 | 109.5° | 114.0° |
| PAP | OAF | H7 | 109.5° | 113.9° |
| O4 | C4 | H4 | 109.2° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.5° | 109.4° |
| HN21 | N2 | HN22 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N2 | 54.4° | 62.5° |
| O1 | C1 | O5 | C2 | 122.3° | 120.0° |
| O1 | C1 | O5 | H1 | 120.3° | 120.1° |
| O1 | C1 | C2 | H1 | 121.3° | 120.0° |
| O1 | C1 | O5 | C5 | 167.6° | 178.9° |
| O1 | C1 | C2 | C3 | 177.5° | 177.6° |
| O1 | C1 | C2 | H2 | 64.6° | 57.8° |
| N2 | C2 | C1 | O5 | 174.9° | 177.5° |
| N2 | C2 | C1 | C3 | 123.1° | 119.9° |
| N2 | C2 | C1 | H2 | 119.0° | 120.3° |
| N2 | C2 | C3 | H2 | 120.6° | 120.2° |
| N2 | C2 | C3 | O3 | 65.0° | 63.2° |
| N2 | C2 | C3 | C4 | 175.0° | 176.9° |
| N2 | C2 | C1 | H1 | 66.9° | 57.5° |
| C2 | N2 | HN21 | HN22 | 120.0° | 123.9° |
| N2 | C2 | C3 | H3 | 56.0° | 57.0° |
| O5 | C1 | C2 | H1 | 118.2° | 120.0° |
| O5 | C1 | C2 | C3 | 62.0° | 57.6° |
| C1 | O5 | C5 | C6 | 170.0° | 178.8° |
| C1 | O5 | C5 | C4 | 69.1° | 61.2° |
| O5 | C1 | C2 | H2 | 55.9° | 62.2° |
| C1 | O5 | C5 | H5 | 51.0° | 58.8° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.0° |
| C2 | C1 | O5 | C5 | 70.1° | 61.2° |
| C1 | C2 | C3 | H2 | 117.9° | 119.9° |
| C1 | C2 | C3 | O3 | 173.5° | 176.8° |
| C1 | C2 | C3 | C4 | 53.5° | 56.9° |
| C2 | C1 | O1 | HO1 | 61.1° | 180.0° |
| C1 | C2 | N2 | HN21 | 180.0° | 60.3° |
| C1 | C2 | N2 | HN22 | 60.0° | 175.7° |
| C1 | C2 | C3 | H3 | 65.4° | 62.9° |
| O5 | C5 | C6 | O6 | 56.6° | 65.1° |
| O5 | C5 | C6 | C4 | 119.4° | 119.9° |
| O5 | C5 | C6 | H5 | 119.7° | 120.1° |
| O5 | C5 | C4 | H5 | 120.9° | 120.0° |
| O5 | C5 | C4 | C3 | 58.4° | 57.6° |
| O5 | C5 | C4 | O4 | 177.5° | 177.5° |
| O5 | C5 | C4 | H4 | 58.9° | 62.4° |
| O5 | C5 | C6 | H61 | 62.8° | 174.9° |
| O5 | C5 | C6 | H62 | 176.1° | 55.0° |
| C5 | O5 | C1 | H1 | 47.3° | 58.8° |
| C2 | C3 | C4 | C5 | 51.3° | 57.0° |
| C2 | C3 | O3 | C4 | 120.5° | 119.5° |
| C2 | C3 | O3 | H3 | 120.2° | 120.2° |
| C2 | C3 | C4 | H3 | 119.0° | 119.9° |
| C2 | C3 | C4 | O4 | 173.1° | 176.9° |
| C2 | C3 | C4 | H4 | 66.1° | 63.0° |
| C3 | C2 | C1 | H1 | 56.2° | 62.4° |
| C3 | C2 | N2 | HN21 | 58.5° | 180.0° |
| C3 | C2 | N2 | HN22 | 61.5° | 56.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.1° |
| OAB | PAP | O6 | OAG | 120.1° | 120.0° |
| OAB | PAP | O6 | OAF | 120.1° | 120.0° |
| OAB | PAP | O6 | C6 | 168.4° | 55.0° |
| OAB | PAP | OAG | OAF | 134.5° | 120.0° |
| OAB | PAP | OAF | H7 | 0.0° | 60.0° |
| OAB | PAP | OAG | H8 | 0.0° | 180.0° |
| PAP | O6 | C6 | C5 | 154.0° | 180.0° |
| O6 | PAP | OAG | OAF | 113.2° | 120.0° |
| PAP | O6 | C6 | H61 | 86.5° | 60.1° |
| PAP | O6 | C6 | H62 | 34.6° | 60.0° |
| O6 | PAP | OAF | H7 | 112.0° | 180.0° |
| O6 | PAP | OAG | H8 | 112.3° | 60.0° |
| O6 | C6 | C5 | H61 | 119.4° | 120.0° |
| O6 | C6 | C5 | H62 | 119.4° | 120.1° |
| O6 | C6 | C5 | C4 | 176.0° | 175.0° |
| C6 | O6 | PAP | OAG | 48.3° | 64.9° |
| C6 | O6 | PAP | OAF | 71.4° | 175.0° |
| O6 | C6 | C5 | H5 | 63.1° | 55.0° |
| O6 | C6 | H61 | H62 | 121.7° | 120.1° |
| C6 | C5 | C4 | H5 | 121.0° | 120.0° |
| C6 | C5 | C4 | C3 | 176.6° | 177.6° |
| C6 | C5 | C4 | O4 | 59.4° | 62.5° |
| C6 | C5 | C4 | H4 | 59.3° | 57.6° |
| C5 | C6 | H61 | H62 | 121.7° | 119.9° |
| C5 | C4 | C3 | O3 | 172.1° | 176.8° |
| C5 | C4 | C3 | O4 | 121.8° | 119.9° |
| C5 | C4 | C3 | H4 | 117.4° | 120.0° |
| C5 | C4 | O4 | H4 | 118.1° | 120.1° |
| C4 | C5 | C6 | H61 | 56.6° | 55.0° |
| C4 | C5 | C6 | H62 | 64.6° | 64.9° |
| C5 | C4 | C3 | H3 | 67.7° | 62.9° |
| C5 | C4 | O4 | HO4 | 180.0° | 179.8° |
| O3 | C3 | C4 | H3 | 120.2° | 120.3° |
| O3 | C3 | C4 | O4 | 66.1° | 63.2° |
| O3 | C3 | C2 | H2 | 55.6° | 57.0° |
| O3 | C3 | C4 | H4 | 54.7° | 56.8° |
| C3 | C4 | O4 | H4 | 120.1° | 120.1° |
| C4 | C3 | C2 | H2 | 64.4° | 62.9° |
| C3 | C4 | C5 | H5 | 62.5° | 62.4° |
| C4 | C3 | O3 | HO3 | 59.5° | 179.6° |
| C3 | C4 | O4 | HO4 | 58.2° | 60.1° |
| OAG | PAP | OAF | H7 | 134.4° | 60.0° |
| OAF | PAP | OAG | H8 | 134.5° | 60.0° |
| O4 | C4 | C5 | H5 | 61.6° | 57.5° |
| O4 | C4 | C3 | H3 | 54.1° | 57.0° |
| H2 | C2 | C1 | H1 | 174.1° | 177.7° |
| H2 | C2 | N2 | HN21 | 61.5° | 59.9° |
| H2 | C2 | N2 | HN22 | 178.5° | 64.0° |
| H2 | C2 | C3 | H3 | 176.6° | 177.2° |
| H4 | C4 | C5 | H5 | 179.7° | 177.6° |
| H4 | C4 | C3 | H3 | 174.9° | 177.1° |
| H4 | C4 | O4 | HO4 | 61.9° | 60.0° |
| H5 | C5 | C6 | H61 | 177.5° | 65.0° |
| H5 | C5 | C6 | H62 | 56.3° | 175.0° |
| HO1 | O1 | C1 | H1 | 59.6° | 60.1° |
| H3 | C3 | O3 | HO3 | 59.8° | 60.1° |
