WXS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| O03 | C02 | sing | 1.36Å | 1.38Å | |
| O03 | C04 | sing | 1.34Å | 1.44Å | |
| C02 | C07 | doub | 1.32Å | 1.48Å | |
| C04 | O05 | doub | 1.21Å | 1.18Å | |
| C04 | O06 | sing | 1.34Å | 1.44Å | |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C07 | O06 | sing | 1.36Å | 1.38Å | |
| C08 | S09 | sing | 1.81Å | 1.82Å | |
| S09 | C10 | sing | 1.76Å | 1.82Å | |
| N17 | C18 | sing | 1.35Å | 1.36Å | Aromatic |
| N17 | C16 | doub | 1.30Å | 1.34Å | Aromatic |
| C10 | C18 | doub | 1.41Å | 1.43Å | Aromatic |
| C10 | N11 | sing | 1.33Å | 1.33Å | Aromatic |
| C18 | C14 | sing | 1.41Å | 1.36Å | Aromatic |
| C16 | N15 | sing | 1.36Å | 1.34Å | Aromatic |
| N11 | C12 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | N15 | sing | 1.37Å | 1.36Å | Aromatic |
| C14 | N13 | doub | 1.33Å | 1.36Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.32Å | Aromatic |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 126.0° | 125.9° |
| C01 | C02 | C07 | 125.9° | 126.0° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.4° |
| C02 | O03 | C04 | 107.8° | 107.9° |
| O03 | C02 | C07 | 107.7° | 108.2° |
| O03 | C04 | O05 | 126.0° | 126.1° |
| O03 | C04 | O06 | 108.0° | 107.8° |
| C02 | C07 | C08 | 126.0° | 125.9° |
| C02 | C07 | O06 | 107.8° | 108.2° |
| O05 | C04 | O06 | 126.0° | 126.2° |
| C04 | O06 | C07 | 108.0° | 107.9° |
| C08 | C07 | O06 | 125.9° | 125.9° |
| C07 | C08 | S09 | 109.7° | 109.4° |
| C07 | C08 | H081 | 109.4° | 109.5° |
| C07 | C08 | H082 | 109.4° | 109.5° |
| C08 | S09 | C10 | 109.3° | 100.0° |
| S09 | C08 | H081 | 109.4° | 109.4° |
| S09 | C08 | H082 | 109.4° | 109.5° |
| S09 | C10 | C18 | 120.1° | 120.8° |
| S09 | C10 | N11 | 120.0° | 120.8° |
| C18 | N17 | C16 | 108.7° | 109.4° |
| N17 | C18 | C10 | 135.5° | 134.7° |
| N17 | C18 | C14 | 106.5° | 107.1° |
| N17 | C16 | N15 | 108.5° | 110.0° |
| N17 | C16 | H161 | 125.7° | 125.0° |
| C18 | C10 | N11 | 120.0° | 118.4° |
| C10 | C18 | C14 | 117.9° | 118.2° |
| C10 | N11 | C12 | 120.4° | 121.2° |
| C18 | C14 | N15 | 108.4° | 106.0° |
| C18 | C14 | N13 | 118.6° | 119.0° |
| C16 | N15 | C14 | 107.8° | 107.4° |
| N15 | C16 | H161 | 125.8° | 125.0° |
| C16 | N15 | H151 | 126.1° | 126.3° |
| N11 | C12 | N13 | 121.2° | 122.4° |
| N11 | C12 | H121 | 119.4° | 118.8° |
| N15 | C14 | N13 | 132.9° | 134.9° |
| C14 | N15 | H151 | 126.1° | 126.3° |
| C14 | N13 | C12 | 121.8° | 120.7° |
| N13 | C12 | H121 | 119.4° | 118.8° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H081 | C08 | H082 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | C07 | 173.5° | 179.8° |
| C01 | C02 | O03 | C04 | 165.3° | 180.0° |
| C01 | C02 | C07 | C08 | 18.8° | 0.0° |
| C01 | C02 | C07 | O06 | 167.6° | 179.9° |
| C02 | C01 | H011 | H013 | 120.0° | 120.1° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | O03 | C04 | O05 | 172.5° | 179.8° |
| C02 | O03 | C04 | O06 | 7.6° | 0.1° |
| O03 | C02 | C07 | C08 | 167.7° | 179.8° |
| O03 | C02 | C07 | O06 | 5.9° | 0.3° |
| O03 | C02 | C01 | H011 | 0.0° | 90.3° |
| O03 | C02 | C01 | H013 | 120.0° | 29.8° |
| O03 | C02 | C01 | H012 | 120.0° | 149.7° |
| C04 | O03 | C02 | C07 | 8.2° | 0.2° |
| O03 | C04 | O05 | O06 | 179.9° | 179.9° |
| O03 | C04 | O06 | C07 | 3.8° | 0.0° |
| C02 | C07 | O06 | C04 | 1.2° | 0.2° |
| C02 | C07 | C08 | O06 | 172.5° | 180.0° |
| C02 | C07 | C08 | S09 | 41.1° | 105.0° |
| C07 | C02 | C01 | H011 | 172.4° | 89.9° |
| C07 | C02 | C01 | H013 | 52.4° | 150.0° |
| C07 | C02 | C01 | H012 | 67.6° | 30.0° |
| C02 | C07 | C08 | H081 | 161.1° | 135.0° |
| C02 | C07 | C08 | H082 | 79.0° | 15.0° |
| O05 | C04 | O06 | C07 | 176.3° | 180.0° |
| C04 | O06 | C07 | C08 | 172.4° | 179.8° |
| C07 | C08 | S09 | H081 | 120.0° | 120.0° |
| C07 | C08 | S09 | H082 | 120.0° | 120.0° |
| C07 | C08 | S09 | C10 | 77.0° | 180.0° |
| C07 | C08 | H081 | H082 | 119.9° | 120.1° |
| O06 | C07 | C08 | S09 | 146.4° | 75.0° |
| O06 | C07 | C08 | H081 | 26.4° | 44.9° |
| O06 | C07 | C08 | H082 | 93.5° | 165.0° |
| C08 | S09 | C10 | C18 | 102.2° | 180.0° |
| C08 | S09 | C10 | N11 | 77.8° | 0.3° |
| S09 | C08 | H081 | H082 | 119.9° | 120.0° |
| S09 | C10 | C18 | N17 | 0.0° | 0.4° |
| S09 | C10 | C18 | N11 | 180.0° | 179.7° |
| S09 | C10 | C18 | C14 | 180.0° | 179.7° |
| S09 | C10 | N11 | C12 | 180.0° | 179.7° |
| C10 | S09 | C08 | H081 | 43.0° | 60.0° |
| C10 | S09 | C08 | H082 | 163.0° | 60.0° |
| N17 | C18 | C10 | C14 | 180.0° | 179.9° |
| N17 | C18 | C10 | N11 | 180.0° | 180.0° |
| C18 | N17 | C16 | N15 | 0.0° | 0.0° |
| N17 | C18 | C14 | N15 | 0.0° | 0.0° |
| N17 | C18 | C14 | N13 | 180.0° | 180.0° |
| C18 | N17 | C16 | H161 | 180.0° | 179.9° |
| C16 | N17 | C18 | C10 | 180.0° | 179.9° |
| C16 | N17 | C18 | C14 | 0.0° | 0.0° |
| N17 | C16 | N15 | H161 | 180.0° | 179.9° |
| N17 | C16 | N15 | C14 | 0.0° | 0.0° |
| N17 | C16 | N15 | H151 | 180.0° | 180.0° |
| C18 | C10 | N11 | C12 | 0.1° | 0.1° |
| C10 | C18 | C14 | N15 | 180.0° | 180.0° |
| C10 | C18 | C14 | N13 | 0.0° | 0.1° |
| N11 | C10 | C18 | C14 | 0.0° | 0.1° |
| C10 | N11 | C12 | N13 | 0.1° | 0.0° |
| C10 | N11 | C12 | H121 | 179.9° | 180.0° |
| C18 | C14 | N15 | C16 | 0.0° | 0.0° |
| C18 | C14 | N15 | N13 | 180.0° | 180.0° |
| C18 | C14 | N13 | C12 | 0.1° | 0.1° |
| C18 | C14 | N15 | H151 | 180.0° | 180.0° |
| C16 | N15 | C14 | H151 | 180.0° | 180.0° |
| C16 | N15 | C14 | N13 | 180.0° | 180.0° |
| N11 | C12 | N13 | C14 | 0.1° | 0.0° |
| N11 | C12 | N13 | H121 | 180.0° | 179.9° |
| N15 | C14 | N13 | C12 | 180.0° | 180.0° |
| C14 | N15 | C16 | H161 | 180.0° | 179.9° |
| C14 | N13 | C12 | H121 | 179.9° | 180.0° |
| N13 | C14 | N15 | H151 | 0.0° | 0.0° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H161 | C16 | N15 | H151 | 0.0° | 0.1° |
