WXM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | B18 | sing | 1.37Å | 1.67Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C10 | sing | 1.51Å | 1.53Å | |
| C14 | C13 | doub | 1.33Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | S17 | sing | 1.76Å | 1.73Å | Aromatic |
| N09 | C10 | sing | 1.35Å | 1.45Å | |
| N09 | C08 | sing | 1.47Å | 1.51Å | |
| C10 | O11 | doub | 1.21Å | 1.19Å | |
| C15 | C16 | doub | 1.33Å | 1.39Å | Aromatic |
| B18 | C08 | sing | 1.60Å | 1.56Å | |
| B18 | O20 | sing | 1.37Å | 1.66Å | |
| B18 | O21 | sing | 1.37Å | 1.43Å | |
| C07 | C08 | sing | 1.53Å | 1.46Å | |
| C07 | C06 | sing | 1.53Å | 1.44Å | |
| S17 | C16 | sing | 1.76Å | 1.73Å | Aromatic |
| C06 | C05 | sing | 1.53Å | 1.55Å | |
| O21 | C05 | sing | 1.43Å | 1.47Å | |
| C05 | C04 | sing | 1.53Å | 1.48Å | |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | O01 | doub | 1.21Å | 1.26Å | |
| C02 | O03 | sing | 1.34Å | 1.26Å | |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| N09 | H14 | sing | 0.97Å | 1.00Å | |
| O03 | H15 | sing | 0.97Å | 0.95Å | |
| O19 | H16 | sing | 0.97Å | 0.95Å | |
| O20 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | B18 | C08 | 109.2° | 109.5° |
| O19 | B18 | O20 | 109.0° | 109.5° |
| O19 | B18 | O21 | 108.8° | 109.5° |
| B18 | O19 | H16 | 109.5° | 114.0° |
| C13 | C12 | C10 | 113.0° | 109.5° |
| C12 | C13 | C14 | 127.2° | 125.2° |
| C12 | C13 | S17 | 126.8° | 125.2° |
| C13 | C12 | H9 | 108.6° | 109.4° |
| C13 | C12 | H10 | 108.6° | 109.4° |
| C12 | C10 | N09 | 118.9° | 120.0° |
| C12 | C10 | O11 | 120.5° | 120.0° |
| C10 | C12 | H9 | 108.6° | 109.5° |
| C10 | C12 | H10 | 108.6° | 109.5° |
| C13 | C14 | C15 | 115.6° | 114.9° |
| C14 | C13 | S17 | 106.0° | 109.6° |
| C13 | C14 | H11 | 122.2° | 122.5° |
| C14 | C15 | C16 | 115.5° | 115.0° |
| C15 | C14 | H11 | 122.2° | 122.6° |
| C14 | C15 | H12 | 122.2° | 122.5° |
| C13 | S17 | C16 | 96.8° | 91.0° |
| C10 | N09 | C08 | 121.6° | 120.0° |
| N09 | C10 | O11 | 120.6° | 120.0° |
| C10 | N09 | H14 | 119.2° | 120.1° |
| N09 | C08 | B18 | 108.1° | 109.6° |
| N09 | C08 | C07 | 108.7° | 109.5° |
| N09 | C08 | H8 | 109.7° | 109.6° |
| C08 | N09 | H14 | 119.2° | 120.0° |
| C15 | C16 | S17 | 106.1° | 109.5° |
| C16 | C15 | H12 | 122.3° | 122.5° |
| C15 | C16 | H13 | 127.0° | 125.2° |
| C08 | B18 | O20 | 108.6° | 109.5° |
| C08 | B18 | O21 | 112.6° | 109.3° |
| B18 | C08 | C07 | 110.9° | 108.9° |
| B18 | C08 | H8 | 109.0° | 109.6° |
| O20 | B18 | O21 | 108.6° | 109.5° |
| B18 | O20 | H17 | 109.5° | 113.9° |
| B18 | O21 | C05 | 113.7° | 114.3° |
| C08 | C07 | C06 | 112.3° | 108.8° |
| C08 | C07 | H6 | 108.7° | 109.6° |
| C08 | C07 | H7 | 108.7° | 109.6° |
| C07 | C08 | H8 | 110.3° | 109.5° |
| C07 | C06 | C05 | 113.7° | 109.2° |
| C07 | C06 | H4 | 108.4° | 109.5° |
| C07 | C06 | H5 | 108.4° | 109.6° |
| C06 | C07 | H6 | 108.8° | 109.6° |
| C06 | C07 | H7 | 108.7° | 109.6° |
| S17 | C16 | H13 | 127.0° | 125.3° |
| C06 | C05 | O21 | 114.3° | 109.6° |
| C06 | C05 | C04 | 108.1° | 109.5° |
| C06 | C05 | H3 | 108.1° | 109.4° |
| C05 | C06 | H4 | 108.4° | 109.5° |
| C05 | C06 | H5 | 108.4° | 109.5° |
| O21 | C05 | C04 | 108.1° | 109.4° |
| O21 | C05 | H3 | 109.2° | 109.4° |
| C05 | C04 | C02 | 112.6° | 109.5° |
| C05 | C04 | H1 | 108.7° | 109.5° |
| C05 | C04 | H2 | 108.7° | 109.4° |
| C04 | C05 | H3 | 109.0° | 109.5° |
| C04 | C02 | O01 | 119.7° | 120.0° |
| C04 | C02 | O03 | 120.1° | 120.0° |
| C02 | C04 | H1 | 108.7° | 109.5° |
| C02 | C04 | H2 | 108.7° | 109.4° |
| O01 | C02 | O03 | 120.2° | 119.9° |
| C02 | O03 | H15 | 109.5° | 117.0° |
| H1 | C04 | H2 | 109.5° | 109.4° |
| H4 | C06 | H5 | 109.4° | 109.5° |
| H6 | C07 | H7 | 109.5° | 109.7° |
| H9 | C12 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | B18 | C08 | N09 | 55.8° | 56.7° |
| O19 | B18 | C08 | O20 | 118.7° | 120.1° |
| O19 | B18 | C08 | O21 | 121.0° | 120.0° |
| O19 | B18 | O20 | O21 | 118.4° | 120.1° |
| O19 | B18 | C08 | C07 | 63.3° | 176.5° |
| O19 | B18 | O21 | C05 | 113.6° | 178.3° |
| O19 | B18 | C08 | H8 | 175.0° | 63.7° |
| O19 | B18 | O20 | H17 | 180.0° | 59.9° |
| C13 | C12 | C10 | H9 | 120.5° | 120.0° |
| C13 | C12 | C10 | H10 | 120.5° | 120.0° |
| C12 | C13 | C14 | S17 | 179.5° | 179.8° |
| C12 | C13 | C14 | C15 | 179.8° | 180.0° |
| C13 | C12 | C10 | N09 | 142.0° | 180.0° |
| C13 | C12 | C10 | O11 | 38.8° | 0.0° |
| C12 | C13 | S17 | C16 | 179.7° | 179.9° |
| C13 | C12 | H9 | H10 | 118.4° | 119.9° |
| C12 | C13 | C14 | H11 | 0.2° | 0.0° |
| C10 | C12 | C13 | C14 | 127.1° | 90.3° |
| C10 | C12 | C13 | S17 | 53.5° | 90.0° |
| C12 | C10 | N09 | O11 | 179.2° | 180.0° |
| C12 | C10 | N09 | C08 | 179.9° | 180.0° |
| C10 | C12 | H9 | H10 | 118.4° | 120.1° |
| C12 | C10 | N09 | H14 | 0.1° | 0.0° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C13 | S17 | C16 | 0.2° | 0.3° |
| C14 | C13 | C12 | H9 | 6.6° | 29.8° |
| C14 | C13 | C12 | H10 | 112.3° | 149.7° |
| C13 | C14 | C15 | H12 | 179.6° | 180.0° |
| C15 | C14 | C13 | S17 | 0.3° | 0.2° |
| C14 | C15 | C16 | H12 | 180.0° | 180.0° |
| C14 | C15 | C16 | S17 | 0.2° | 0.3° |
| C14 | C15 | C16 | H13 | 179.8° | 180.0° |
| C13 | S17 | C16 | C15 | 0.0° | 0.3° |
| S17 | C13 | C12 | H9 | 174.0° | 149.9° |
| S17 | C13 | C12 | H10 | 67.1° | 30.0° |
| S17 | C13 | C14 | H11 | 179.6° | 179.7° |
| C13 | S17 | C16 | H13 | 180.0° | 179.9° |
| C10 | N09 | C08 | H14 | 180.0° | 180.0° |
| C10 | N09 | C08 | B18 | 144.9° | 105.0° |
| C10 | N09 | C08 | C07 | 94.7° | 135.6° |
| C10 | N09 | C08 | H8 | 26.1° | 15.3° |
| N09 | C10 | C12 | H9 | 97.5° | 60.0° |
| N09 | C10 | C12 | H10 | 21.4° | 60.0° |
| C08 | N09 | C10 | O11 | 0.6° | 0.0° |
| N09 | C08 | B18 | C07 | 119.1° | 119.8° |
| N09 | C08 | B18 | H8 | 119.2° | 120.3° |
| N09 | C08 | B18 | O20 | 63.0° | 176.7° |
| N09 | C08 | B18 | O21 | 176.8° | 63.3° |
| N09 | C08 | C07 | H8 | 120.4° | 120.3° |
| N09 | C08 | C07 | C06 | 172.0° | 65.4° |
| N09 | C08 | C07 | H6 | 67.6° | 54.4° |
| N09 | C08 | C07 | H7 | 51.6° | 174.8° |
| O11 | C10 | C12 | H9 | 81.7° | 120.0° |
| O11 | C10 | C12 | H10 | 159.3° | 120.0° |
| O11 | C10 | N09 | H14 | 179.3° | 180.0° |
| C15 | C16 | S17 | H13 | 180.0° | 179.8° |
| C16 | C15 | C14 | H11 | 179.6° | 180.0° |
| C08 | B18 | O20 | O21 | 122.7° | 119.8° |
| B18 | C08 | C07 | H8 | 120.9° | 119.9° |
| B18 | C08 | C07 | C06 | 53.3° | 54.5° |
| C08 | B18 | O21 | C05 | 7.6° | 61.7° |
| B18 | C08 | C07 | H6 | 173.8° | 174.3° |
| B18 | C08 | C07 | H7 | 67.1° | 65.3° |
| B18 | C08 | N09 | H14 | 35.2° | 75.0° |
| C08 | B18 | O19 | H16 | 180.0° | 180.0° |
| C08 | B18 | O20 | H17 | 61.1° | 180.0° |
| O20 | B18 | C08 | C07 | 178.0° | 63.4° |
| O20 | B18 | O21 | C05 | 127.9° | 58.2° |
| O20 | B18 | C08 | H8 | 56.3° | 56.4° |
| O20 | B18 | O19 | H16 | 61.5° | 60.0° |
| O21 | B18 | C08 | C07 | 57.7° | 56.5° |
| B18 | O21 | C05 | C06 | 42.2° | 63.9° |
| B18 | O21 | C05 | C04 | 162.5° | 176.1° |
| B18 | O21 | C05 | H3 | 79.0° | 56.1° |
| O21 | B18 | C08 | H8 | 64.0° | 176.4° |
| O21 | B18 | O19 | H16 | 56.8° | 60.2° |
| O21 | B18 | O20 | H17 | 61.6° | 60.2° |
| C08 | C07 | C06 | H6 | 120.4° | 119.8° |
| C08 | C07 | C06 | H7 | 120.4° | 119.8° |
| C08 | C07 | C06 | C05 | 3.6° | 56.5° |
| C08 | C07 | C06 | H4 | 117.0° | 63.4° |
| C08 | C07 | C06 | H5 | 124.3° | 176.5° |
| C08 | C07 | H6 | H7 | 118.7° | 120.3° |
| C07 | C08 | N09 | H14 | 85.3° | 44.5° |
| C07 | C06 | C05 | H4 | 120.6° | 119.9° |
| C07 | C06 | C05 | H5 | 120.6° | 120.0° |
| C07 | C06 | C05 | O21 | 46.3° | 58.7° |
| C07 | C06 | C05 | C04 | 166.6° | 178.7° |
| C07 | C06 | C05 | H3 | 75.5° | 61.4° |
| C07 | C06 | H4 | H5 | 118.1° | 120.2° |
| C06 | C07 | H6 | H7 | 118.7° | 120.3° |
| C06 | C07 | C08 | H8 | 67.6° | 174.3° |
| S17 | C16 | C15 | H12 | 179.8° | 179.8° |
| C06 | C05 | O21 | C04 | 120.3° | 120.0° |
| C06 | C05 | O21 | H3 | 121.2° | 120.0° |
| C06 | C05 | C04 | H3 | 117.3° | 119.9° |
| C06 | C05 | C04 | C02 | 122.3° | 174.9° |
| C06 | C05 | C04 | H1 | 1.9° | 65.0° |
| C06 | C05 | C04 | H2 | 117.2° | 54.9° |
| C05 | C06 | H4 | H5 | 118.0° | 120.2° |
| C05 | C06 | C07 | H6 | 124.1° | 176.3° |
| C05 | C06 | C07 | H7 | 116.8° | 63.3° |
| O21 | C05 | C04 | H3 | 118.6° | 119.9° |
| O21 | C05 | C04 | C02 | 113.5° | 65.0° |
| O21 | C05 | C04 | H1 | 126.0° | 55.1° |
| O21 | C05 | C04 | H2 | 7.0° | 175.1° |
| O21 | C05 | C06 | H4 | 166.9° | 61.2° |
| O21 | C05 | C06 | H5 | 74.4° | 178.6° |
| C05 | C04 | C02 | H1 | 120.5° | 120.1° |
| C05 | C04 | C02 | H2 | 120.5° | 120.0° |
| C05 | C04 | C02 | O01 | 140.2° | 0.0° |
| C05 | C04 | C02 | O03 | 40.0° | 180.0° |
| C05 | C04 | H1 | H2 | 118.6° | 120.0° |
| C04 | C05 | C06 | H4 | 72.7° | 58.8° |
| C04 | C05 | C06 | H5 | 46.0° | 61.4° |
| C04 | C02 | O01 | O03 | 179.8° | 180.0° |
| C02 | C04 | H1 | H2 | 118.6° | 120.0° |
| C02 | C04 | C05 | H3 | 5.1° | 55.0° |
| C04 | C02 | O03 | H15 | 179.8° | 180.0° |
| O01 | C02 | C04 | H1 | 19.8° | 120.0° |
| O01 | C02 | C04 | H2 | 99.3° | 120.0° |
| O01 | C02 | O03 | H15 | 0.0° | 0.0° |
| O03 | C02 | C04 | H1 | 160.4° | 59.9° |
| O03 | C02 | C04 | H2 | 80.5° | 60.0° |
| H1 | C04 | C05 | H3 | 115.4° | 175.0° |
| H2 | C04 | C05 | H3 | 125.5° | 65.0° |
| H3 | C05 | C06 | H4 | 45.1° | 178.8° |
| H3 | C05 | C06 | H5 | 163.8° | 58.6° |
| H4 | C06 | C07 | H6 | 3.4° | 56.4° |
| H4 | C06 | C07 | H7 | 122.6° | 176.8° |
| H5 | C06 | C07 | H6 | 115.3° | 63.7° |
| H5 | C06 | C07 | H7 | 3.9° | 56.7° |
| H6 | C07 | C08 | H8 | 52.9° | 65.9° |
| H7 | C07 | C08 | H8 | 172.0° | 54.5° |
| H8 | C08 | N09 | H14 | 153.9° | 164.7° |
| H11 | C14 | C15 | H12 | 0.4° | 0.0° |
| H12 | C15 | C16 | H13 | 0.2° | 0.0° |
