WKE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C10 | sing | 1.43Å | 1.43Å | |
| O4 | C9 | sing | 1.43Å | 1.43Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| N1 | C8 | sing | 1.35Å | 1.33Å | |
| N1 | C7 | sing | 1.47Å | 1.45Å | |
| C8 | O3 | doub | 1.21Å | 1.22Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C3 | sing | 1.53Å | 1.52Å | |
| O1 | C4 | doub | 1.21Å | 1.22Å | |
| N | C4 | sing | 1.35Å | 1.33Å | |
| N | C3 | sing | 1.46Å | 1.45Å | |
| C7 | C1 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C1 | O | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | O | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| O6 | H14 | sing | 0.97Å | 0.95Å | |
| O4 | H15 | sing | 0.97Å | 0.95Å | |
| O5 | H16 | sing | 0.97Å | 0.95Å | |
| N | H17 | sing | 0.97Å | 1.00Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C10 | C9 | 109.5° | 109.5° |
| O5 | C10 | H11 | 109.5° | 109.5° |
| O5 | C10 | H12 | 109.5° | 109.4° |
| C10 | O5 | H16 | 109.5° | 114.0° |
| O4 | C9 | C10 | 109.3° | 109.5° |
| O4 | C9 | C8 | 109.4° | 109.4° |
| O4 | C9 | H10 | 110.3° | 109.5° |
| C9 | O4 | H15 | 109.5° | 114.0° |
| C10 | C9 | C8 | 109.4° | 109.4° |
| C10 | C9 | H10 | 109.0° | 109.5° |
| C9 | C10 | H11 | 109.5° | 109.5° |
| C9 | C10 | H12 | 109.5° | 109.5° |
| C9 | C8 | N1 | 116.2° | 120.0° |
| C9 | C8 | O3 | 120.7° | 120.0° |
| C8 | C9 | H10 | 109.4° | 109.5° |
| C8 | N1 | C7 | 122.2° | 120.0° |
| N1 | C8 | O3 | 123.1° | 120.0° |
| C8 | N1 | H13 | 118.9° | 120.0° |
| N1 | C7 | C6 | 108.8° | 109.5° |
| N1 | C7 | C1 | 109.0° | 109.5° |
| N1 | C7 | H9 | 109.5° | 109.5° |
| C7 | N1 | H13 | 118.9° | 120.0° |
| O6 | C6 | C7 | 109.2° | 109.6° |
| O6 | C6 | C3 | 109.2° | 109.5° |
| O6 | C6 | H8 | 109.5° | 109.5° |
| C6 | O6 | H14 | 109.5° | 114.0° |
| C7 | C6 | C3 | 112.3° | 109.0° |
| C6 | C7 | C1 | 112.7° | 109.2° |
| C7 | C6 | H8 | 108.2° | 109.6° |
| C6 | C7 | H9 | 108.4° | 109.5° |
| C6 | C3 | N | 109.3° | 109.5° |
| C6 | C3 | C2 | 108.3° | 109.2° |
| C6 | C3 | H4 | 109.0° | 109.5° |
| C3 | C6 | H8 | 108.3° | 109.6° |
| O1 | C4 | N | 121.6° | 120.0° |
| O1 | C4 | C5 | 121.6° | 120.0° |
| C4 | N | C3 | 123.0° | 120.0° |
| N | C4 | C5 | 116.8° | 120.0° |
| C4 | N | H17 | 118.5° | 120.0° |
| N | C3 | C2 | 111.0° | 109.6° |
| N | C3 | H4 | 110.0° | 109.5° |
| C3 | N | H17 | 118.5° | 120.0° |
| C7 | C1 | C | 110.7° | 109.5° |
| C7 | C1 | O | 110.6° | 109.4° |
| C7 | C1 | H1 | 108.3° | 109.5° |
| C1 | C7 | H9 | 108.5° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H6 | 109.5° | 109.5° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| C | C1 | O | 109.2° | 109.5° |
| C | C1 | H1 | 108.4° | 109.5° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | C | H19 | 109.5° | 109.5° |
| C1 | C | H20 | 109.5° | 109.5° |
| C1 | O | C2 | 110.3° | 114.1° |
| O | C1 | H1 | 109.7° | 109.5° |
| C3 | C2 | O | 108.1° | 109.4° |
| C3 | C2 | H2 | 107.2° | 109.5° |
| C2 | C3 | H4 | 109.1° | 109.6° |
| C3 | C2 | O2 | 113.5° | 109.5° |
| O | C2 | H2 | 108.4° | 109.5° |
| O | C2 | O2 | 111.1° | 109.5° |
| H2 | C2 | O2 | 108.4° | 109.5° |
| H5 | C5 | H6 | 109.4° | 109.5° |
| H5 | C5 | H7 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H18 | C | H19 | 109.4° | 109.5° |
| H18 | C | H20 | 109.5° | 109.4° |
| H19 | C | H20 | 109.5° | 109.5° |
| C2 | O2 | H3 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C10 | C9 | O4 | 60.1° | 65.0° |
| O5 | C10 | C9 | H11 | 120.0° | 120.0° |
| O5 | C10 | C9 | H12 | 120.0° | 120.0° |
| O5 | C10 | C9 | C8 | 179.9° | 175.0° |
| O5 | C10 | C9 | H10 | 60.5° | 55.0° |
| O5 | C10 | H11 | H12 | 120.0° | 119.9° |
| O4 | C9 | C10 | C8 | 119.8° | 120.0° |
| O4 | C9 | C10 | H10 | 120.6° | 120.0° |
| O4 | C9 | C8 | H10 | 120.9° | 120.0° |
| O4 | C9 | C8 | N1 | 57.8° | 175.0° |
| O4 | C9 | C8 | O3 | 122.2° | 5.0° |
| O4 | C9 | C10 | H11 | 59.9° | 174.9° |
| O4 | C9 | C10 | H12 | 179.9° | 55.0° |
| C10 | C9 | C8 | H10 | 119.4° | 120.0° |
| C10 | C9 | C8 | N1 | 62.0° | 65.0° |
| C10 | C9 | C8 | O3 | 118.1° | 115.1° |
| C9 | C10 | H11 | H12 | 120.0° | 120.0° |
| C10 | C9 | O4 | H15 | 180.0° | 59.9° |
| C9 | C10 | O5 | H16 | 180.0° | 180.0° |
| C9 | C8 | N1 | O3 | 180.0° | 179.9° |
| C9 | C8 | N1 | C7 | 177.3° | 180.0° |
| C8 | C9 | C10 | H11 | 59.9° | 55.0° |
| C8 | C9 | C10 | H12 | 60.1° | 65.0° |
| C9 | C8 | N1 | H13 | 2.7° | 0.1° |
| C8 | C9 | O4 | H15 | 60.2° | 60.0° |
| C8 | N1 | C7 | H13 | 180.0° | 180.0° |
| C8 | N1 | C7 | C6 | 118.5° | 155.0° |
| C8 | N1 | C7 | C1 | 118.4° | 85.3° |
| C8 | N1 | C7 | H9 | 0.1° | 34.8° |
| N1 | C8 | C9 | H10 | 178.7° | 55.0° |
| C7 | N1 | C8 | O3 | 2.7° | 0.1° |
| N1 | C7 | C6 | O6 | 74.1° | 63.2° |
| N1 | C7 | C6 | C1 | 120.9° | 119.9° |
| N1 | C7 | C6 | H9 | 119.0° | 120.1° |
| N1 | C7 | C6 | C3 | 164.5° | 176.9° |
| N1 | C7 | C1 | H9 | 119.2° | 120.1° |
| N1 | C7 | C1 | C | 69.5° | 62.5° |
| N1 | C7 | C1 | O | 169.3° | 177.5° |
| N1 | C7 | C1 | H1 | 49.1° | 57.6° |
| N1 | C7 | C6 | H8 | 45.1° | 57.0° |
| O3 | C8 | C9 | H10 | 1.3° | 124.9° |
| O3 | C8 | N1 | H13 | 177.3° | 180.0° |
| O6 | C6 | C7 | C3 | 121.4° | 119.9° |
| O6 | C6 | C7 | H8 | 119.2° | 120.2° |
| O6 | C6 | C3 | H8 | 119.2° | 120.2° |
| O6 | C6 | C3 | N | 67.7° | 63.2° |
| O6 | C6 | C7 | C1 | 165.0° | 176.9° |
| O6 | C6 | C3 | C2 | 171.3° | 176.8° |
| O6 | C6 | C3 | H4 | 52.7° | 56.9° |
| O6 | C6 | C7 | H9 | 44.9° | 56.9° |
| C7 | C6 | C3 | H8 | 119.4° | 119.9° |
| C7 | C6 | C3 | N | 171.0° | 176.9° |
| C6 | C7 | C1 | H9 | 120.0° | 120.0° |
| C6 | C7 | C1 | C | 169.7° | 177.6° |
| C6 | C7 | C1 | O | 48.5° | 57.6° |
| C7 | C6 | C3 | C2 | 49.9° | 57.0° |
| C6 | C7 | C1 | H1 | 71.7° | 62.3° |
| C7 | C6 | C3 | H4 | 68.7° | 63.0° |
| C6 | C7 | N1 | H13 | 61.5° | 25.0° |
| C7 | C6 | O6 | H14 | 180.0° | 180.0° |
| C6 | C3 | N | C4 | 107.8° | 155.3° |
| C6 | C3 | N | C2 | 119.4° | 119.7° |
| C6 | C3 | N | H4 | 119.7° | 120.1° |
| C3 | C6 | C7 | C1 | 43.6° | 57.0° |
| C6 | C3 | C2 | H4 | 118.6° | 119.9° |
| C6 | C3 | C2 | O | 62.8° | 57.6° |
| C6 | C3 | C2 | H2 | 53.8° | 62.4° |
| C3 | C6 | C7 | H9 | 76.4° | 63.0° |
| C3 | C6 | O6 | H14 | 56.8° | 60.4° |
| C6 | C3 | N | H17 | 72.2° | 24.7° |
| C6 | C3 | C2 | O2 | 173.4° | 177.6° |
| O1 | C4 | N | C5 | 179.8° | 180.0° |
| O1 | C4 | N | C3 | 177.0° | 0.0° |
| O1 | C4 | C5 | H5 | 0.0° | 0.0° |
| O1 | C4 | C5 | H6 | 120.0° | 120.0° |
| O1 | C4 | C5 | H7 | 120.0° | 120.0° |
| O1 | C4 | N | H17 | 3.1° | 180.0° |
| C4 | N | C3 | H17 | 180.0° | 180.0° |
| C4 | N | C3 | C2 | 132.8° | 85.0° |
| C4 | N | C3 | H4 | 11.9° | 35.2° |
| N | C4 | C5 | H5 | 179.8° | 180.0° |
| N | C4 | C5 | H6 | 60.2° | 60.0° |
| N | C4 | C5 | H7 | 59.8° | 60.0° |
| C3 | N | C4 | C5 | 3.2° | 180.0° |
| N | C3 | C2 | H4 | 121.4° | 120.1° |
| N | C3 | C2 | O | 177.1° | 177.6° |
| N | C3 | C2 | H2 | 66.2° | 57.6° |
| N | C3 | C6 | H8 | 51.5° | 57.0° |
| N | C3 | C2 | O2 | 53.4° | 62.4° |
| C7 | C1 | C | O | 121.9° | 119.9° |
| C7 | C1 | C | H1 | 118.6° | 120.1° |
| C7 | C1 | O | H1 | 119.4° | 119.9° |
| C7 | C1 | O | C2 | 62.8° | 61.1° |
| C1 | C7 | C6 | H8 | 75.9° | 62.9° |
| C1 | C7 | N1 | H13 | 61.6° | 94.7° |
| C7 | C1 | C | H18 | 180.0° | 179.9° |
| C7 | C1 | C | H19 | 60.0° | 60.1° |
| C7 | C1 | C | H20 | 60.0° | 60.0° |
| C4 | C5 | H5 | H6 | 120.0° | 120.0° |
| C4 | C5 | H5 | H7 | 120.0° | 120.0° |
| C4 | C5 | H6 | H7 | 120.0° | 120.0° |
| C5 | C4 | N | H17 | 176.8° | 0.0° |
| C | C1 | O | H1 | 118.6° | 120.1° |
| C | C1 | O | C2 | 175.2° | 178.9° |
| C | C1 | C7 | H9 | 49.6° | 57.6° |
| C1 | C | H18 | H19 | 120.0° | 120.1° |
| C1 | C | H18 | H20 | 120.0° | 120.0° |
| C1 | C | H19 | H20 | 120.0° | 120.0° |
| C1 | O | C2 | C3 | 70.9° | 61.2° |
| C1 | O | C2 | H2 | 45.0° | 58.8° |
| O | C1 | C7 | H9 | 71.5° | 62.4° |
| O | C1 | C | H18 | 58.1° | 60.0° |
| O | C1 | C | H19 | 178.0° | 180.0° |
| O | C1 | C | H20 | 62.0° | 59.9° |
| C1 | O | C2 | O2 | 163.9° | 178.8° |
| C3 | C2 | O | H2 | 115.9° | 120.0° |
| C3 | C2 | O | O2 | 125.2° | 120.0° |
| C3 | C2 | H2 | O2 | 122.9° | 120.0° |
| C2 | C3 | C6 | H8 | 69.5° | 62.9° |
| C2 | C3 | N | H17 | 47.3° | 95.0° |
| C3 | C2 | O2 | H3 | 180.0° | 180.0° |
| C2 | O | C1 | H1 | 56.5° | 58.8° |
| O | C2 | H2 | O2 | 120.7° | 120.1° |
| O | C2 | C3 | H4 | 55.7° | 62.3° |
| O | C2 | O2 | H3 | 57.9° | 60.0° |
| H1 | C1 | C7 | H9 | 168.3° | 177.7° |
| H1 | C1 | C | H18 | 61.3° | 60.0° |
| H1 | C1 | C | H19 | 58.6° | 60.0° |
| H1 | C1 | C | H20 | 178.6° | 180.0° |
| H2 | C2 | C3 | H4 | 172.4° | 177.7° |
| H2 | C2 | O2 | H3 | 61.1° | 60.0° |
| H4 | C3 | C6 | H8 | 171.9° | 177.1° |
| H4 | C3 | N | H17 | 168.1° | 144.9° |
| H4 | C3 | C2 | O2 | 68.0° | 57.7° |
| H5 | C5 | H6 | H7 | 120.0° | 120.0° |
| H8 | C6 | C7 | H9 | 164.1° | 177.1° |
| H8 | C6 | O6 | H14 | 61.6° | 59.8° |
| H9 | C7 | N1 | H13 | 179.9° | 145.2° |
| H10 | C9 | C10 | H11 | 179.5° | 65.0° |
| H10 | C9 | C10 | H12 | 59.5° | 175.0° |
| H10 | C9 | O4 | H15 | 60.1° | 180.0° |
| H11 | C10 | O5 | H16 | 60.0° | 59.9° |
| H12 | C10 | O5 | H16 | 60.0° | 60.0° |
| H18 | C | H19 | H20 | 120.0° | 119.9° |
