WSP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.54Å | 1.52Å | |
| C16 | O17 | sing | 1.44Å | 1.43Å | |
| C15 | O14 | sing | 1.45Å | 1.43Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| O17 | C13 | sing | 1.43Å | 1.43Å | |
| O14 | C13 | sing | 1.44Å | 1.43Å | |
| N3 | C2 | doub | 1.26Å | 1.33Å | |
| N3 | C5 | sing | 1.46Å | 1.44Å | |
| C2 | C8 | sing | 1.50Å | 1.52Å | |
| C13 | C8 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.54Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.55Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | O17 | 104.7° | 105.1° |
| C16 | C15 | O14 | 105.3° | 103.0° |
| C15 | C16 | H10 | 110.7° | 110.3° |
| C15 | C16 | H11 | 110.6° | 110.4° |
| C16 | C15 | H12 | 110.5° | 110.7° |
| C16 | C15 | H13 | 110.5° | 110.7° |
| C16 | O17 | C13 | 110.2° | 107.0° |
| O17 | C16 | H10 | 110.6° | 110.3° |
| O17 | C16 | H11 | 110.6° | 110.3° |
| C15 | O14 | C13 | 108.8° | 103.2° |
| O14 | C15 | H12 | 110.5° | 110.8° |
| O14 | C15 | H13 | 110.5° | 110.8° |
| C1 | C2 | N3 | 115.4° | 117.8° |
| C1 | C2 | C8 | 124.3° | 117.8° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| O17 | C13 | O14 | 107.2° | 106.6° |
| O17 | C13 | C8 | 108.9° | 110.2° |
| O17 | C13 | C12 | 110.1° | 110.2° |
| O14 | C13 | C8 | 111.6° | 109.8° |
| O14 | C13 | C12 | 106.3° | 109.7° |
| C2 | N3 | C5 | 125.0° | 125.2° |
| N3 | C2 | C8 | 120.4° | 124.5° |
| N3 | C5 | C6 | 112.0° | 110.5° |
| N3 | C5 | H1 | 108.8° | 109.2° |
| N3 | C5 | H2 | 108.8° | 109.2° |
| C2 | C8 | C13 | 104.9° | 109.9° |
| C2 | C8 | C7 | 112.8° | 109.7° |
| C2 | C8 | C9 | 109.7° | 109.5° |
| C8 | C13 | C12 | 112.6° | 110.3° |
| C13 | C8 | C7 | 110.1° | 109.4° |
| C13 | C8 | C9 | 111.8° | 109.3° |
| C13 | C12 | C11 | 113.1° | 109.5° |
| C13 | C12 | H14 | 108.5° | 109.5° |
| C13 | C12 | H15 | 108.6° | 109.5° |
| C5 | C6 | C7 | 106.4° | 108.4° |
| C6 | C5 | H1 | 108.8° | 109.3° |
| C6 | C5 | H2 | 108.8° | 109.3° |
| C5 | C6 | H3 | 110.2° | 109.7° |
| C5 | C6 | H4 | 110.2° | 109.7° |
| C6 | C7 | C8 | 115.0° | 108.1° |
| C7 | C6 | H3 | 110.2° | 109.7° |
| C7 | C6 | H4 | 110.2° | 109.6° |
| C6 | C7 | H8 | 108.1° | 109.7° |
| C6 | C7 | H9 | 108.1° | 109.7° |
| C7 | C8 | C9 | 107.6° | 109.1° |
| C8 | C7 | H8 | 108.1° | 109.7° |
| C8 | C7 | H9 | 108.1° | 109.8° |
| C8 | C9 | C10 | 113.7° | 109.3° |
| C8 | C9 | H20 | 108.4° | 109.5° |
| C8 | C9 | H21 | 108.4° | 109.5° |
| C12 | C11 | C10 | 113.3° | 109.5° |
| C11 | C12 | H14 | 108.6° | 109.5° |
| C11 | C12 | H15 | 108.5° | 109.4° |
| C12 | C11 | H16 | 108.5° | 109.5° |
| C12 | C11 | H17 | 108.5° | 109.5° |
| C9 | C10 | C11 | 113.0° | 109.6° |
| C9 | C10 | H18 | 108.6° | 109.5° |
| C9 | C10 | H19 | 108.6° | 109.5° |
| C10 | C9 | H20 | 108.4° | 109.5° |
| C10 | C9 | H21 | 108.4° | 109.5° |
| C10 | C11 | H16 | 108.5° | 109.5° |
| C10 | C11 | H17 | 108.5° | 109.5° |
| C11 | C10 | H18 | 108.6° | 109.4° |
| C11 | C10 | H19 | 108.6° | 109.4° |
| H1 | C5 | H2 | 109.5° | 109.3° |
| H3 | C6 | H4 | 109.5° | 109.7° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H8 | C7 | H9 | 109.4° | 109.8° |
| H10 | C16 | H11 | 109.5° | 110.4° |
| H12 | C15 | H13 | 109.5° | 110.7° |
| H14 | C12 | H15 | 109.5° | 109.4° |
| H16 | C11 | H17 | 109.5° | 109.4° |
| H18 | C10 | H19 | 109.4° | 109.5° |
| H20 | C9 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | O17 | H10 | 119.3° | 118.8° |
| C15 | C16 | O17 | H11 | 119.2° | 119.0° |
| C16 | C15 | O14 | H12 | 119.3° | 118.4° |
| C16 | C15 | O14 | H13 | 119.3° | 118.4° |
| C15 | C16 | O17 | C13 | 9.1° | 1.5° |
| C16 | C15 | O14 | C13 | 19.7° | 36.2° |
| C15 | C16 | H10 | H11 | 122.2° | 122.2° |
| C16 | C15 | H12 | H13 | 121.9° | 123.2° |
| O17 | C16 | C15 | O14 | 17.5° | 21.7° |
| C16 | O17 | C13 | O14 | 2.7° | 24.7° |
| C16 | O17 | C13 | C8 | 123.6° | 143.8° |
| C16 | O17 | C13 | C12 | 112.5° | 94.3° |
| O17 | C16 | H10 | H11 | 122.2° | 122.1° |
| O17 | C16 | C15 | H12 | 136.8° | 140.1° |
| O17 | C16 | C15 | H13 | 101.9° | 96.7° |
| C15 | O14 | C13 | O17 | 14.5° | 38.8° |
| C15 | O14 | C13 | C8 | 133.6° | 158.1° |
| C15 | O14 | C13 | C12 | 103.2° | 80.5° |
| O14 | C15 | C16 | H10 | 136.7° | 97.1° |
| O14 | C15 | C16 | H11 | 101.7° | 140.6° |
| O14 | C15 | H12 | H13 | 122.0° | 123.3° |
| C1 | C2 | N3 | C8 | 179.2° | 180.0° |
| C1 | C2 | N3 | C5 | 176.1° | 179.4° |
| C1 | C2 | C8 | C13 | 62.8° | 42.9° |
| C1 | C2 | C8 | C7 | 177.4° | 163.2° |
| C1 | C2 | C8 | C9 | 57.4° | 77.2° |
| C2 | C1 | H5 | H6 | 120.0° | 120.1° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| O17 | C13 | O14 | C8 | 119.1° | 119.3° |
| O17 | C13 | O14 | C12 | 117.7° | 119.3° |
| O17 | C13 | C8 | C2 | 60.0° | 58.4° |
| O17 | C13 | C8 | C12 | 122.4° | 121.8° |
| O17 | C13 | C8 | C7 | 61.7° | 62.0° |
| O17 | C13 | C8 | C9 | 178.8° | 178.6° |
| O17 | C13 | C12 | C11 | 159.5° | 178.9° |
| C13 | O17 | C16 | H10 | 128.4° | 120.3° |
| C13 | O17 | C16 | H11 | 110.1° | 117.5° |
| O17 | C13 | C12 | H14 | 79.9° | 58.8° |
| O17 | C13 | C12 | H15 | 39.0° | 61.1° |
| O14 | C13 | C8 | C2 | 58.2° | 58.7° |
| O14 | C13 | C8 | C12 | 119.4° | 121.0° |
| O14 | C13 | C8 | C7 | 179.8° | 179.2° |
| O14 | C13 | C8 | C9 | 60.7° | 61.5° |
| O14 | C13 | C12 | C11 | 84.7° | 61.8° |
| C13 | O14 | C15 | H12 | 139.0° | 154.6° |
| C13 | O14 | C15 | H13 | 99.6° | 82.1° |
| O14 | C13 | C12 | H14 | 35.9° | 58.3° |
| O14 | C13 | C12 | H15 | 154.8° | 178.3° |
| N3 | C2 | C8 | C13 | 116.3° | 137.1° |
| C2 | N3 | C5 | C6 | 32.7° | 17.3° |
| N3 | C2 | C8 | C7 | 3.5° | 16.8° |
| N3 | C2 | C8 | C9 | 123.5° | 102.9° |
| C2 | N3 | C5 | H1 | 153.1° | 137.6° |
| C2 | N3 | C5 | H2 | 87.6° | 103.0° |
| N3 | C2 | C1 | H5 | 0.0° | 144.7° |
| N3 | C2 | C1 | H6 | 120.0° | 24.6° |
| N3 | C2 | C1 | H7 | 120.0° | 95.4° |
| C5 | N3 | C2 | C8 | 4.8° | 0.6° |
| N3 | C5 | C6 | H1 | 120.4° | 120.2° |
| N3 | C5 | C6 | H2 | 120.4° | 120.2° |
| N3 | C5 | C6 | C7 | 55.8° | 49.1° |
| N3 | C5 | H1 | H2 | 118.9° | 119.4° |
| N3 | C5 | C6 | H3 | 63.8° | 168.9° |
| N3 | C5 | C6 | H4 | 175.3° | 70.5° |
| C2 | C8 | C13 | C7 | 121.6° | 120.5° |
| C2 | C8 | C13 | C9 | 118.9° | 120.2° |
| C2 | C8 | C13 | C12 | 177.6° | 179.7° |
| C2 | C8 | C7 | C6 | 31.3° | 48.2° |
| C2 | C8 | C7 | C9 | 121.2° | 119.9° |
| C2 | C8 | C9 | C10 | 136.4° | 179.8° |
| C8 | C2 | C1 | H5 | 179.1° | 35.4° |
| C8 | C2 | C1 | H6 | 59.1° | 155.4° |
| C8 | C2 | C1 | H7 | 60.9° | 84.6° |
| C2 | C8 | C7 | H8 | 152.1° | 167.9° |
| C2 | C8 | C7 | H9 | 89.5° | 71.4° |
| C2 | C8 | C9 | H20 | 103.0° | 59.8° |
| C2 | C8 | C9 | H21 | 15.8° | 60.2° |
| C13 | C8 | C7 | C6 | 85.5° | 168.8° |
| C13 | C8 | C7 | C9 | 122.0° | 119.5° |
| C8 | C13 | C12 | C11 | 37.8° | 59.3° |
| C13 | C8 | C9 | C10 | 20.5° | 59.8° |
| C13 | C8 | C7 | H8 | 35.3° | 71.5° |
| C13 | C8 | C7 | H9 | 153.7° | 49.2° |
| C8 | C13 | C12 | H14 | 158.4° | 179.3° |
| C8 | C13 | C12 | H15 | 82.7° | 60.7° |
| C13 | C8 | C9 | H20 | 141.1° | 179.8° |
| C13 | C8 | C9 | H21 | 100.2° | 60.1° |
| C12 | C13 | C8 | C7 | 60.7° | 59.8° |
| C12 | C13 | C8 | C9 | 58.8° | 59.5° |
| C13 | C12 | C11 | H14 | 120.5° | 120.1° |
| C13 | C12 | C11 | H15 | 120.6° | 120.0° |
| C13 | C12 | C11 | C10 | 18.4° | 59.2° |
| C13 | C12 | H14 | H15 | 118.3° | 120.0° |
| C13 | C12 | C11 | H16 | 139.0° | 60.8° |
| C13 | C12 | C11 | H17 | 102.1° | 179.3° |
| C5 | C6 | C7 | H3 | 119.5° | 119.8° |
| C5 | C6 | C7 | H4 | 119.5° | 119.7° |
| C5 | C6 | C7 | C8 | 56.9° | 66.0° |
| C6 | C5 | H1 | H2 | 118.9° | 119.6° |
| C5 | C6 | H3 | H4 | 121.4° | 120.6° |
| C5 | C6 | C7 | H8 | 177.7° | 174.4° |
| C5 | C6 | C7 | H9 | 64.0° | 53.7° |
| C6 | C7 | C8 | H8 | 120.8° | 119.7° |
| C6 | C7 | C8 | H9 | 120.8° | 119.6° |
| C6 | C7 | C8 | C9 | 152.5° | 71.7° |
| C7 | C6 | C5 | H1 | 176.2° | 169.3° |
| C7 | C6 | C5 | H2 | 64.6° | 71.1° |
| C7 | C6 | H3 | H4 | 121.4° | 120.5° |
| C6 | C7 | H8 | H9 | 117.5° | 120.6° |
| C7 | C8 | C9 | C10 | 100.5° | 59.7° |
| C8 | C7 | C6 | H3 | 62.7° | 174.3° |
| C8 | C7 | C6 | H4 | 176.4° | 53.7° |
| C8 | C7 | H8 | H9 | 117.5° | 120.7° |
| C7 | C8 | C9 | H20 | 20.1° | 60.2° |
| C7 | C8 | C9 | H21 | 138.8° | 179.7° |
| C8 | C9 | C10 | H20 | 120.7° | 120.0° |
| C8 | C9 | C10 | H21 | 120.6° | 119.9° |
| C8 | C9 | C10 | C11 | 35.3° | 60.5° |
| C9 | C8 | C7 | H8 | 86.7° | 47.9° |
| C9 | C8 | C7 | H9 | 31.6° | 168.7° |
| C8 | C9 | C10 | H18 | 155.8° | 179.5° |
| C8 | C9 | C10 | H19 | 85.3° | 59.5° |
| C8 | C9 | H20 | H21 | 118.0° | 120.0° |
| C12 | C11 | C10 | C9 | 56.7° | 60.2° |
| C12 | C11 | C10 | H16 | 120.6° | 120.0° |
| C12 | C11 | C10 | H17 | 120.5° | 120.0° |
| C11 | C12 | H14 | H15 | 118.3° | 119.9° |
| C12 | C11 | H16 | H17 | 118.2° | 120.0° |
| C12 | C11 | C10 | H18 | 177.2° | 179.8° |
| C12 | C11 | C10 | H19 | 63.9° | 59.8° |
| C9 | C10 | C11 | H18 | 120.5° | 120.1° |
| C9 | C10 | C11 | H19 | 120.5° | 120.0° |
| C9 | C10 | C11 | H16 | 177.3° | 59.9° |
| C9 | C10 | C11 | H17 | 63.8° | 179.8° |
| C9 | C10 | H18 | H19 | 118.4° | 120.0° |
| C10 | C9 | H20 | H21 | 118.1° | 120.1° |
| C10 | C11 | C12 | H14 | 102.1° | 179.3° |
| C10 | C11 | C12 | H15 | 139.0° | 60.8° |
| C10 | C11 | H16 | H17 | 118.3° | 120.0° |
| C11 | C10 | H18 | H19 | 118.4° | 119.9° |
| C11 | C10 | C9 | H20 | 85.4° | 179.6° |
| C11 | C10 | C9 | H21 | 155.9° | 59.5° |
| H1 | C5 | C6 | H3 | 56.6° | 70.9° |
| H1 | C5 | C6 | H4 | 64.3° | 49.7° |
| H2 | C5 | C6 | H3 | 175.9° | 48.6° |
| H2 | C5 | C6 | H4 | 54.9° | 169.3° |
| H3 | C6 | C7 | H8 | 58.1° | 54.6° |
| H3 | C6 | C7 | H9 | 176.5° | 66.1° |
| H4 | C6 | C7 | H8 | 62.8° | 65.9° |
| H4 | C6 | C7 | H9 | 55.6° | 173.4° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H10 | C16 | C15 | H12 | 103.9° | 21.3° |
| H10 | C16 | C15 | H13 | 17.4° | 144.5° |
| H11 | C16 | C15 | H12 | 17.6° | 100.9° |
| H11 | C16 | C15 | H13 | 138.9° | 22.2° |
| H14 | C12 | C11 | H16 | 18.5° | 59.3° |
| H14 | C12 | C11 | H17 | 137.3° | 60.7° |
| H15 | C12 | C11 | H16 | 100.4° | 179.2° |
| H15 | C12 | C11 | H17 | 18.5° | 59.2° |
| H16 | C11 | C10 | H18 | 62.2° | 60.2° |
| H16 | C11 | C10 | H19 | 56.7° | 179.9° |
| H17 | C11 | C10 | H18 | 56.7° | 59.8° |
| H17 | C11 | C10 | H19 | 175.6° | 60.2° |
| H18 | C10 | C9 | H20 | 35.1° | 59.6° |
| H18 | C10 | C9 | H21 | 83.6° | 60.5° |
| H19 | C10 | C9 | H20 | 154.1° | 60.4° |
| H19 | C10 | C9 | H21 | 35.3° | 179.5° |
