PKM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.51Å | 1.55Å | |
| O10 | C10 | doub | 1.21Å | 1.19Å | |
| C10 | N5 | sing | 1.35Å | 1.47Å | |
| O7 | C7 | sing | 1.43Å | 1.39Å | |
| N5 | C5 | sing | 1.47Å | 1.48Å | |
| CH3 | C | sing | 1.51Å | 1.55Å | |
| C5 | C4 | sing | 1.53Å | 1.48Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| O4 | C | sing | 1.34Å | 1.41Å | |
| O4 | C4 | sing | 1.45Å | 1.45Å | |
| C | O | doub | 1.21Å | 1.19Å | |
| C7 | C6 | sing | 1.53Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.57Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | O9 | sing | 1.43Å | 1.40Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C6 | O6 | sing | 1.43Å | 1.51Å | |
| C8 | O8 | sing | 1.43Å | 1.40Å | |
| O6 | C2 | sing | 1.43Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | O1A | doub | 1.21Å | 1.26Å | |
| C1 | O1B | sing | 1.34Å | 1.27Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| CH3 | H14 | sing | 1.09Å | 1.10Å | |
| CH3 | H16 | sing | 1.09Å | 1.10Å | |
| CH3 | H15 | sing | 1.09Å | 1.10Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C2 | O2 | sing | 1.43Å | 1.45Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | O10 | 121.3° | 120.0° |
| C11 | C10 | N5 | 117.6° | 120.0° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| O10 | C10 | N5 | 121.1° | 120.0° |
| C10 | N5 | C5 | 119.2° | 120.0° |
| C10 | N5 | HN5 | 120.3° | 120.0° |
| O7 | C7 | C6 | 109.0° | 109.4° |
| O7 | C7 | C8 | 109.5° | 109.5° |
| O7 | C7 | H7 | 111.5° | 109.5° |
| C7 | O7 | HO7 | 109.5° | 114.1° |
| N5 | C5 | C4 | 110.8° | 109.5° |
| N5 | C5 | C6 | 107.2° | 109.5° |
| N5 | C5 | H5 | 110.8° | 109.6° |
| C5 | N5 | HN5 | 120.4° | 120.0° |
| CH3 | C | O4 | 117.9° | 120.0° |
| CH3 | C | O | 122.0° | 120.0° |
| C | CH3 | H14 | 109.5° | 109.5° |
| C | CH3 | H16 | 109.5° | 109.5° |
| C | CH3 | H15 | 109.4° | 109.4° |
| C4 | C5 | C6 | 106.6° | 109.1° |
| C5 | C4 | O4 | 109.3° | 109.6° |
| C5 | C4 | C3 | 114.9° | 109.0° |
| C5 | C4 | H4 | 109.2° | 109.6° |
| C4 | C5 | H5 | 111.0° | 109.5° |
| C5 | C6 | C7 | 115.5° | 109.4° |
| C5 | C6 | O6 | 108.5° | 109.4° |
| C6 | C5 | H5 | 110.4° | 109.5° |
| C5 | C6 | H6 | 108.6° | 109.5° |
| C | O4 | C4 | 115.5° | 117.0° |
| O4 | C | O | 120.1° | 120.0° |
| O4 | C4 | C3 | 105.0° | 109.5° |
| O4 | C4 | H4 | 109.6° | 109.5° |
| C6 | C7 | C8 | 107.7° | 109.4° |
| C7 | C6 | O6 | 106.5° | 109.5° |
| C7 | C6 | H6 | 109.0° | 109.5° |
| C6 | C7 | H7 | 110.2° | 109.5° |
| C7 | C8 | C9 | 107.4° | 109.4° |
| C7 | C8 | O8 | 111.8° | 109.5° |
| C8 | C7 | H7 | 109.0° | 109.5° |
| C7 | C8 | H8 | 108.0° | 109.5° |
| C8 | C9 | O9 | 108.4° | 109.4° |
| C9 | C8 | O8 | 110.4° | 109.5° |
| C9 | C8 | H8 | 108.7° | 109.4° |
| C8 | C9 | H92 | 109.7° | 109.4° |
| C8 | C9 | H91 | 109.7° | 109.4° |
| O9 | C9 | H92 | 109.7° | 109.5° |
| O9 | C9 | H91 | 109.8° | 109.5° |
| C9 | O9 | HO9 | 109.5° | 113.9° |
| C4 | C3 | C2 | 113.3° | 109.1° |
| C4 | C3 | H32 | 108.5° | 109.5° |
| C4 | C3 | H31 | 108.5° | 109.6° |
| C3 | C4 | H4 | 108.7° | 109.6° |
| C6 | O6 | C2 | 113.9° | 114.1° |
| O6 | C6 | H6 | 108.6° | 109.5° |
| O8 | C8 | H8 | 110.3° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| O6 | C2 | C3 | 112.4° | 109.4° |
| O6 | C2 | C1 | 108.6° | 109.5° |
| O6 | C2 | O2 | 108.7° | 109.5° |
| C3 | C2 | C1 | 108.2° | 109.5° |
| C2 | C3 | H32 | 108.5° | 109.5° |
| C2 | C3 | H31 | 108.5° | 109.5° |
| C3 | C2 | O2 | 109.4° | 109.5° |
| C2 | C1 | O1A | 119.0° | 120.0° |
| C2 | C1 | O1B | 120.4° | 120.0° |
| C1 | C2 | O2 | 109.5° | 109.5° |
| O1A | C1 | O1B | 120.5° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| H111 | C11 | H113 | 109.4° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H113 | C11 | H112 | 109.5° | 109.4° |
| H32 | C3 | H31 | 109.5° | 109.6° |
| H92 | C9 | H91 | 109.5° | 109.5° |
| H14 | CH3 | H16 | 109.5° | 109.5° |
| H14 | CH3 | H15 | 109.5° | 109.5° |
| H16 | CH3 | H15 | 109.5° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | O10 | N5 | 179.0° | 180.0° |
| C11 | C10 | N5 | C5 | 179.7° | 180.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H113 | H112 | 120.0° | 120.0° |
| C11 | C10 | N5 | HN5 | 0.3° | 0.0° |
| O10 | C10 | N5 | C5 | 0.7° | 0.0° |
| O10 | C10 | C11 | H111 | 0.0° | 90.0° |
| O10 | C10 | C11 | H113 | 120.0° | 30.0° |
| O10 | C10 | C11 | H112 | 120.0° | 149.9° |
| O10 | C10 | N5 | HN5 | 179.3° | 179.9° |
| C10 | N5 | C5 | HN5 | 180.0° | 179.9° |
| C10 | N5 | C5 | C4 | 119.6° | 85.0° |
| C10 | N5 | C5 | C6 | 124.5° | 155.3° |
| N5 | C10 | C11 | H111 | 179.0° | 90.0° |
| N5 | C10 | C11 | H113 | 59.0° | 150.0° |
| N5 | C10 | C11 | H112 | 61.0° | 30.0° |
| C10 | N5 | C5 | H5 | 4.0° | 35.1° |
| O7 | C7 | C6 | C5 | 51.4° | 55.0° |
| O7 | C7 | C6 | C8 | 118.6° | 120.0° |
| O7 | C7 | C6 | H7 | 122.7° | 120.0° |
| O7 | C7 | C8 | H7 | 122.2° | 120.0° |
| O7 | C7 | C8 | C9 | 71.7° | 60.0° |
| O7 | C7 | C6 | O6 | 69.1° | 64.9° |
| O7 | C7 | C8 | O8 | 167.0° | NaN° |
| O7 | C7 | C6 | H6 | 173.9° | 175.0° |
| O7 | C7 | C8 | H8 | 45.4° | 59.9° |
| N5 | C5 | C4 | C6 | 116.2° | 119.9° |
| N5 | C5 | C4 | H5 | 123.5° | 120.2° |
| N5 | C5 | C6 | H5 | 120.8° | 120.2° |
| N5 | C5 | C4 | O4 | 67.0° | 63.2° |
| N5 | C5 | C6 | C7 | 58.5° | 62.5° |
| N5 | C5 | C4 | C3 | 175.3° | 176.9° |
| N5 | C5 | C6 | O6 | 177.8° | 177.5° |
| N5 | C5 | C4 | H4 | 52.9° | 57.0° |
| N5 | C5 | C6 | H6 | 64.3° | 57.5° |
| CH3 | C | O4 | O | 179.8° | 179.9° |
| CH3 | C | O4 | C4 | 165.4° | 180.0° |
| C | CH3 | H14 | H16 | 120.0° | 120.0° |
| C | CH3 | H14 | H15 | 120.0° | 120.0° |
| C | CH3 | H16 | H15 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5 | 120.6° | 119.9° |
| C5 | C4 | O4 | C | 113.7° | 150.4° |
| C5 | C4 | O4 | C3 | 123.8° | 119.6° |
| C5 | C4 | O4 | H4 | 119.6° | 120.2° |
| C4 | C5 | C6 | C7 | 177.1° | 177.6° |
| C5 | C4 | C3 | H4 | 122.7° | 119.9° |
| C4 | C5 | C6 | O6 | 63.5° | 57.6° |
| C5 | C4 | C3 | C2 | 47.6° | 57.0° |
| C5 | C4 | C3 | H32 | 168.1° | 62.9° |
| C5 | C4 | C3 | H31 | 73.0° | 176.9° |
| C4 | C5 | C6 | H6 | 54.3° | 62.4° |
| C4 | C5 | N5 | HN5 | 60.4° | 94.9° |
| C6 | C5 | C4 | O4 | 176.8° | 176.9° |
| C5 | C6 | C7 | O6 | 120.5° | 120.0° |
| C5 | C6 | C7 | H6 | 122.6° | 120.0° |
| C5 | C6 | C7 | C8 | 170.0° | 175.0° |
| C6 | C5 | C4 | C3 | 59.1° | 57.0° |
| C5 | C6 | O6 | H6 | 117.9° | 120.0° |
| C5 | C6 | O6 | C2 | 60.9° | 61.2° |
| C6 | C5 | C4 | H4 | 63.4° | 62.9° |
| C5 | C6 | C7 | H7 | 71.3° | 65.0° |
| C6 | C5 | N5 | HN5 | 55.5° | 24.7° |
| C | O4 | C4 | C3 | 122.5° | 90.0° |
| C | O4 | C4 | H4 | 5.9° | 30.2° |
| O4 | C | CH3 | H14 | 179.8° | 90.0° |
| O4 | C | CH3 | H16 | 59.8° | 150.0° |
| O4 | C | CH3 | H15 | 60.2° | 30.0° |
| C4 | O4 | C | O | 14.8° | 0.1° |
| O4 | C4 | C3 | H4 | 117.2° | 120.2° |
| O4 | C4 | C3 | C2 | 167.7° | 176.9° |
| O4 | C4 | C3 | H32 | 71.7° | 57.0° |
| O4 | C4 | C3 | H31 | 47.1° | 63.2° |
| O4 | C4 | C5 | H5 | 56.5° | 57.0° |
| O | C | CH3 | H14 | 0.0° | 90.0° |
| O | C | CH3 | H16 | 120.0° | 30.0° |
| O | C | CH3 | H15 | 120.0° | 150.0° |
| C6 | C7 | C8 | H7 | 119.5° | 120.0° |
| C6 | C7 | C8 | C9 | 169.9° | 180.0° |
| C7 | C6 | O6 | H6 | 117.3° | 120.0° |
| C6 | C7 | C8 | O8 | 48.7° | 60.0° |
| C7 | C6 | O6 | C2 | 174.2° | 178.9° |
| C7 | C6 | C5 | H5 | 62.3° | 57.7° |
| C6 | C7 | C8 | H8 | 72.9° | 60.0° |
| C6 | C7 | O7 | HO7 | 180.0° | 60.0° |
| C7 | C8 | C9 | O8 | 122.2° | 120.0° |
| C7 | C8 | C9 | H8 | 116.7° | 120.0° |
| C7 | C8 | C9 | O9 | 174.6° | 175.0° |
| C8 | C7 | C6 | O6 | 49.5° | 55.1° |
| C7 | C8 | O8 | H8 | 120.3° | 120.1° |
| C8 | C7 | C6 | H6 | 67.4° | 65.0° |
| C7 | C8 | C9 | H92 | 65.5° | 55.0° |
| C7 | C8 | C9 | H91 | 54.8° | 65.0° |
| C8 | C7 | O7 | HO7 | 62.5° | 60.0° |
| C7 | C8 | O8 | HO8 | 67.5° | 60.0° |
| C8 | C9 | O9 | H92 | 119.8° | 120.0° |
| C8 | C9 | O9 | H91 | 119.8° | 119.9° |
| C9 | C8 | O8 | H8 | 120.2° | 119.9° |
| C9 | C8 | C7 | H7 | 50.5° | 60.0° |
| C8 | C9 | H92 | H91 | 120.5° | 119.9° |
| C9 | C8 | O8 | HO8 | 172.9° | 60.0° |
| C8 | C9 | O9 | HO9 | 180.0° | 179.9° |
| O9 | C9 | C8 | O8 | 52.4° | 65.0° |
| O9 | C9 | C8 | H8 | 68.7° | 55.0° |
| O9 | C9 | H92 | H91 | 120.5° | 120.1° |
| C4 | C3 | C2 | O6 | 39.7° | 57.6° |
| C4 | C3 | C2 | H32 | 120.6° | 119.9° |
| C4 | C3 | C2 | H31 | 120.6° | 120.0° |
| C4 | C3 | C2 | C1 | 80.2° | 62.4° |
| C4 | C3 | H32 | H31 | 118.2° | 120.2° |
| C3 | C4 | C5 | H5 | 61.2° | 62.9° |
| C4 | C3 | C2 | O2 | 160.5° | 177.6° |
| C6 | O6 | C2 | C3 | 47.8° | 61.2° |
| C6 | O6 | C2 | C1 | 71.9° | 58.8° |
| O6 | C6 | C5 | H5 | 57.1° | 62.2° |
| O6 | C6 | C7 | H7 | 168.2° | 175.1° |
| C6 | O6 | C2 | O2 | 169.0° | 178.8° |
| O8 | C8 | C7 | H7 | 70.8° | 60.0° |
| O8 | C8 | C9 | H92 | 172.3° | 175.0° |
| O8 | C8 | C9 | H91 | 67.4° | 55.0° |
| O6 | C2 | C3 | C1 | 119.9° | 120.0° |
| O6 | C2 | C3 | O2 | 120.8° | 120.0° |
| O6 | C2 | C1 | O2 | 118.6° | 120.1° |
| O6 | C2 | C1 | O1A | 18.5° | 115.0° |
| O6 | C2 | C1 | O1B | 160.9° | 65.2° |
| O6 | C2 | C3 | H32 | 160.3° | 62.3° |
| O6 | C2 | C3 | H31 | 80.9° | 177.6° |
| C2 | O6 | C6 | H6 | 56.9° | 58.8° |
| O6 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C3 | C2 | C1 | O2 | 119.2° | 120.0° |
| C3 | C2 | C1 | O1A | 140.7° | 125.0° |
| C3 | C2 | C1 | O1B | 38.7° | 54.8° |
| C2 | C3 | H32 | H31 | 118.2° | 120.1° |
| C2 | C3 | C4 | H4 | 75.1° | 62.9° |
| C3 | C2 | O2 | HO2 | 57.0° | 180.0° |
| C2 | C1 | O1A | O1B | 179.4° | 179.8° |
| C1 | C2 | C3 | H32 | 40.4° | 177.7° |
| C1 | C2 | C3 | H31 | 159.2° | 57.6° |
| C2 | C1 | O1B | HO1B | 179.4° | 179.7° |
| C1 | C2 | O2 | HO2 | 61.5° | 60.0° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.1° |
| O1A | C1 | C2 | O2 | 100.1° | 5.0° |
| O1B | C1 | C2 | O2 | 80.5° | 174.8° |
| H111 | C11 | H113 | H112 | 120.0° | 120.0° |
| H32 | C3 | C4 | H4 | 45.5° | 177.2° |
| H32 | C3 | C2 | O2 | 78.9° | 57.7° |
| H31 | C3 | C4 | H4 | 164.3° | 57.0° |
| H31 | C3 | C2 | O2 | 39.9° | 62.4° |
| H4 | C4 | C5 | H5 | 176.4° | 177.2° |
| H5 | C5 | C6 | H6 | 174.9° | 177.7° |
| H5 | C5 | N5 | HN5 | 176.0° | 144.9° |
| H6 | C6 | C7 | H7 | 51.3° | 55.0° |
| H7 | C7 | C8 | H8 | 167.6° | 179.9° |
| H7 | C7 | O7 | HO7 | 58.1° | 180.0° |
| H8 | C8 | C9 | H92 | 51.2° | 65.0° |
| H8 | C8 | C9 | H91 | 171.5° | 175.0° |
| H8 | C8 | O8 | HO8 | 52.7° | 180.0° |
| H92 | C9 | O9 | HO9 | 60.2° | 60.1° |
| H91 | C9 | O9 | HO9 | 60.2° | 60.0° |
| H14 | CH3 | H16 | H15 | 120.0° | 120.0° |
