WTI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.35Å | 1.46Å | |
| C02 | O03 | doub | 1.22Å | 1.19Å | |
| C02 | C04 | sing | 1.48Å | 1.54Å | |
| C04 | C05 | sing | 1.40Å | 1.47Å | Aromatic |
| C04 | C25 | doub | 1.40Å | 1.44Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.44Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.45Å | Aromatic |
| C07 | C08 | sing | 1.48Å | 1.41Å | Aromatic |
| C07 | C24 | doub | 1.40Å | 1.47Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.43Å | Aromatic |
| C08 | C22 | sing | 1.40Å | 1.47Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.41Å | Aromatic |
| C10 | C20 | doub | 1.40Å | 1.45Å | Aromatic |
| C11 | S12 | sing | 1.76Å | 1.63Å | Aromatic |
| C11 | C19 | doub | 1.35Å | 1.50Å | Aromatic |
| S12 | C13 | sing | 1.76Å | 1.57Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.55Å | Aromatic |
| C14 | O15 | sing | 1.38Å | 1.43Å | |
| C14 | C19 | sing | 1.40Å | 1.63Å | Aromatic |
| O15 | C16 | sing | 1.43Å | 1.45Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C17 | O18 | sing | 1.43Å | 1.45Å | |
| O18 | C19 | sing | 1.38Å | 1.43Å | |
| C20 | N21 | sing | 1.32Å | 1.43Å | Aromatic |
| N21 | C22 | doub | 1.32Å | 1.42Å | Aromatic |
| C22 | N23 | sing | 1.39Å | 1.46Å | |
| C24 | C25 | sing | 1.38Å | 1.45Å | Aromatic |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| N23 | H231 | sing | 0.97Å | 1.00Å | |
| N23 | H232 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | O03 | 120.6° | 120.0° |
| N01 | C02 | C04 | 118.7° | 120.0° |
| C02 | N01 | H011 | 111.2° | 119.9° |
| C02 | N01 | H012 | 124.4° | 120.0° |
| O03 | C02 | C04 | 120.7° | 120.0° |
| C02 | C04 | C05 | 118.6° | 120.0° |
| C02 | C04 | C25 | 120.6° | 120.0° |
| C05 | C04 | C25 | 120.7° | 119.9° |
| C04 | C05 | C06 | 119.8° | 120.0° |
| C04 | C05 | H05 | 120.1° | 120.0° |
| C04 | C25 | C24 | 119.5° | 120.0° |
| C04 | C25 | H25 | 120.3° | 120.0° |
| C05 | C06 | C07 | 119.8° | 120.0° |
| C06 | C05 | H05 | 120.1° | 120.1° |
| C05 | C06 | H06 | 120.1° | 120.0° |
| C06 | C07 | C08 | 117.9° | 119.9° |
| C06 | C07 | C24 | 120.2° | 120.1° |
| C07 | C06 | H06 | 120.1° | 120.0° |
| C08 | C07 | C24 | 121.8° | 120.0° |
| C07 | C08 | C09 | 117.9° | 120.5° |
| C07 | C08 | C22 | 122.6° | 120.6° |
| C07 | C24 | C25 | 120.0° | 120.0° |
| C07 | C24 | H24 | 120.0° | 120.0° |
| C09 | C08 | C22 | 119.5° | 119.0° |
| C08 | C09 | C10 | 119.7° | 118.3° |
| C08 | C09 | H09 | 120.1° | 120.8° |
| C08 | C22 | N21 | 120.2° | 120.7° |
| C08 | C22 | N23 | 121.5° | 119.6° |
| C09 | C10 | C11 | 120.1° | 120.4° |
| C09 | C10 | C20 | 120.8° | 119.2° |
| C10 | C09 | H09 | 120.1° | 120.9° |
| C11 | C10 | C20 | 119.1° | 120.4° |
| C10 | C11 | S12 | 125.6° | 125.0° |
| C10 | C11 | C19 | 125.9° | 125.0° |
| C10 | C20 | N21 | 119.4° | 120.9° |
| C10 | C20 | H20 | 120.3° | 119.5° |
| S12 | C11 | C19 | 108.4° | 110.0° |
| C11 | S12 | C13 | 107.3° | 91.2° |
| C11 | C19 | C14 | 108.0° | 114.1° |
| C11 | C19 | O18 | 132.3° | 124.4° |
| S12 | C13 | C14 | 108.2° | 110.3° |
| S12 | C13 | H13 | 125.9° | 124.9° |
| C13 | C14 | O15 | 132.6° | 124.2° |
| C13 | C14 | C19 | 108.0° | 114.4° |
| C14 | C13 | H13 | 125.9° | 124.8° |
| O15 | C14 | C19 | 119.4° | 121.4° |
| C14 | O15 | C16 | 113.6° | 114.5° |
| C14 | C19 | O18 | 119.7° | 121.5° |
| O15 | C16 | C17 | 113.7° | 109.2° |
| O15 | C16 | H161 | 108.1° | 109.5° |
| O15 | C16 | H162 | 107.1° | 109.5° |
| C16 | C17 | O18 | 113.0° | 109.2° |
| C17 | C16 | H161 | 108.1° | 109.5° |
| C17 | C16 | H162 | 107.2° | 109.5° |
| C16 | C17 | H171 | 108.3° | 109.6° |
| C16 | C17 | H172 | 107.5° | 109.6° |
| C17 | O18 | C19 | 113.0° | 114.5° |
| O18 | C17 | H171 | 108.3° | 109.5° |
| O18 | C17 | H172 | 107.5° | 109.5° |
| C20 | N21 | C22 | 120.3° | 122.0° |
| N21 | C20 | H20 | 120.3° | 119.5° |
| N21 | C22 | N23 | 118.2° | 119.7° |
| C22 | N23 | H231 | 109.5° | 120.0° |
| C22 | N23 | H232 | 109.5° | 120.0° |
| C24 | C25 | H25 | 120.3° | 120.0° |
| C25 | C24 | H24 | 120.0° | 120.0° |
| H011 | N01 | H012 | 124.4° | 120.1° |
| H161 | C16 | H162 | 112.8° | 109.6° |
| H171 | C17 | H172 | 112.3° | 109.5° |
| H231 | N23 | H232 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | O03 | C04 | 178.6° | 180.0° |
| N01 | C02 | C04 | C05 | 6.8° | 180.0° |
| N01 | C02 | C04 | C25 | 172.6° | 0.3° |
| C02 | N01 | H011 | H012 | 180.0° | 179.8° |
| O03 | C02 | C04 | C05 | 171.8° | 0.0° |
| O03 | C02 | C04 | C25 | 8.7° | 179.7° |
| O03 | C02 | N01 | H011 | 0.0° | 0.1° |
| O03 | C02 | N01 | H012 | 180.0° | 179.7° |
| C02 | C04 | C05 | C25 | 179.5° | 179.7° |
| C02 | C04 | C05 | C06 | 179.6° | 180.0° |
| C02 | C04 | C25 | C24 | 179.9° | 179.7° |
| C04 | C02 | N01 | H011 | 178.6° | 180.0° |
| C04 | C02 | N01 | H012 | 1.4° | 0.3° |
| C02 | C04 | C05 | H05 | 0.4° | 0.1° |
| C02 | C04 | C25 | H25 | 0.1° | 0.1° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.9° | 0.0° |
| C05 | C04 | C25 | C24 | 0.6° | 0.6° |
| C05 | C04 | C25 | H25 | 179.3° | 179.8° |
| C04 | C05 | C06 | H06 | 179.0° | 180.0° |
| C25 | C04 | C05 | C06 | 0.9° | 0.3° |
| C04 | C25 | C24 | C07 | 0.4° | 0.6° |
| C04 | C25 | C24 | H25 | 180.0° | 179.6° |
| C25 | C04 | C05 | H05 | 179.1° | 179.7° |
| C04 | C25 | C24 | H24 | 179.6° | 179.7° |
| C05 | C06 | C07 | H06 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 176.4° | 180.0° |
| C05 | C06 | C07 | C24 | 0.7° | 0.0° |
| C06 | C07 | C08 | C24 | 177.1° | 180.0° |
| C06 | C07 | C08 | C09 | 10.8° | 130.0° |
| C06 | C07 | C08 | C22 | 170.8° | 50.2° |
| C06 | C07 | C24 | C25 | 0.4° | 0.3° |
| C07 | C06 | C05 | H05 | 179.1° | 180.0° |
| C06 | C07 | C24 | H24 | 179.6° | 180.0° |
| C07 | C08 | C09 | C22 | 178.5° | 179.8° |
| C07 | C08 | C09 | C10 | 180.0° | 180.0° |
| C07 | C08 | C22 | N21 | 179.6° | 179.7° |
| C07 | C08 | C22 | N23 | 0.7° | 0.1° |
| C08 | C07 | C24 | C25 | 176.6° | 179.7° |
| C08 | C07 | C06 | H06 | 3.6° | 0.0° |
| C08 | C07 | C24 | H24 | 3.4° | 0.1° |
| C07 | C08 | C09 | H09 | 0.0° | 0.0° |
| C24 | C07 | C08 | C09 | 166.3° | 50.0° |
| C24 | C07 | C08 | C22 | 12.1° | 129.7° |
| C07 | C24 | C25 | H24 | 180.0° | 179.6° |
| C07 | C24 | C25 | H25 | 179.6° | 179.8° |
| C24 | C07 | C06 | H06 | 179.3° | 180.0° |
| C08 | C09 | C10 | H09 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 178.4° | 180.0° |
| C08 | C09 | C10 | C20 | 1.3° | 0.1° |
| C09 | C08 | C22 | N21 | 1.3° | 0.5° |
| C09 | C08 | C22 | N23 | 177.7° | 179.7° |
| C22 | C08 | C09 | C10 | 1.5° | 0.2° |
| C08 | C22 | N21 | C20 | 0.7° | 0.5° |
| C08 | C22 | N21 | N23 | 179.0° | 179.8° |
| C22 | C08 | C09 | H09 | 178.4° | 179.8° |
| C08 | C22 | N23 | H231 | 32.8° | 0.0° |
| C08 | C22 | N23 | H232 | 87.2° | 180.0° |
| C09 | C10 | C11 | C20 | 179.6° | 180.0° |
| C09 | C10 | C11 | S12 | 3.5° | 0.1° |
| C09 | C10 | C11 | C19 | 179.4° | 179.7° |
| C09 | C10 | C20 | N21 | 0.7° | 0.1° |
| C09 | C10 | C20 | H20 | 179.3° | 180.0° |
| C10 | C11 | S12 | C19 | 177.5° | 179.7° |
| C10 | C11 | S12 | C13 | 177.8° | 179.9° |
| C10 | C11 | C19 | C14 | 177.7° | 180.0° |
| C10 | C11 | C19 | O18 | 3.0° | 0.9° |
| C11 | C10 | C20 | N21 | 179.0° | 180.0° |
| C11 | C10 | C09 | H09 | 1.6° | 0.0° |
| C11 | C10 | C20 | H20 | 1.0° | 0.0° |
| C20 | C10 | C11 | S12 | 176.2° | 180.0° |
| C20 | C10 | C11 | C19 | 0.9° | 0.3° |
| C10 | C20 | N21 | H20 | 180.0° | 180.0° |
| C10 | C20 | N21 | C22 | 0.4° | 0.2° |
| C20 | C10 | C09 | H09 | 178.7° | 179.9° |
| C11 | S12 | C13 | C14 | 0.3° | 0.0° |
| S12 | C11 | C19 | C14 | 0.2° | 0.3° |
| S12 | C11 | C19 | O18 | 179.5° | 179.4° |
| C11 | S12 | C13 | H13 | 179.7° | 179.9° |
| C19 | C11 | S12 | C13 | 0.3° | 0.2° |
| C11 | C19 | C14 | C13 | 0.0° | 0.3° |
| C11 | C19 | C14 | O15 | 179.2° | 179.9° |
| C11 | C19 | C14 | O18 | 179.4° | 179.1° |
| C11 | C19 | O18 | C17 | 162.1° | 162.9° |
| S12 | C13 | C14 | H13 | 180.0° | 180.0° |
| S12 | C13 | C14 | O15 | 178.9° | 179.9° |
| S12 | C13 | C14 | C19 | 0.2° | 0.2° |
| C13 | C14 | O15 | C19 | 179.0° | 179.7° |
| C13 | C14 | O15 | C16 | 166.6° | 163.4° |
| C13 | C14 | C19 | O18 | 179.4° | 179.4° |
| C14 | O15 | C16 | C17 | 43.3° | 46.6° |
| O15 | C14 | C19 | O18 | 1.4° | 0.9° |
| O15 | C14 | C13 | H13 | 1.1° | 0.2° |
| C14 | O15 | C16 | H161 | 163.3° | 166.5° |
| C14 | O15 | C16 | H162 | 74.9° | 73.3° |
| C19 | C14 | O15 | C16 | 14.4° | 16.3° |
| C14 | C19 | O18 | C17 | 18.6° | 16.1° |
| C19 | C14 | C13 | H13 | 179.8° | 179.9° |
| O15 | C16 | C17 | H161 | 120.0° | 119.9° |
| O15 | C16 | C17 | H162 | 118.1° | 119.9° |
| O15 | C16 | C17 | O18 | 63.4° | 62.5° |
| O15 | C16 | H161 | H162 | 118.2° | 120.1° |
| O15 | C16 | C17 | H171 | 56.6° | 57.5° |
| O15 | C16 | C17 | H172 | 178.2° | 177.7° |
| C16 | C17 | O18 | H171 | 120.0° | 120.0° |
| C16 | C17 | O18 | H172 | 118.5° | 119.9° |
| C16 | C17 | O18 | C19 | 47.5° | 46.4° |
| C17 | C16 | H161 | H162 | 118.3° | 120.2° |
| C16 | C17 | H171 | H172 | 118.5° | 120.2° |
| O18 | C17 | C16 | H161 | 176.6° | 177.6° |
| O18 | C17 | C16 | H162 | 54.8° | 57.4° |
| O18 | C17 | H171 | H172 | 118.6° | 120.1° |
| C19 | O18 | C17 | H171 | 72.5° | 73.6° |
| C19 | O18 | C17 | H172 | 165.9° | 166.3° |
| C20 | N21 | C22 | N23 | 178.3° | 179.7° |
| C22 | N21 | C20 | H20 | 179.6° | 179.8° |
| N21 | C22 | N23 | H231 | 146.1° | 179.8° |
| N21 | C22 | N23 | H232 | 93.8° | 0.2° |
| C22 | N23 | H231 | H232 | 120.0° | 180.0° |
| H05 | C05 | C06 | H06 | 0.9° | 0.0° |
| H25 | C25 | C24 | H24 | 0.4° | 0.1° |
| H161 | C16 | C17 | H171 | 63.4° | 62.4° |
| H161 | C16 | C17 | H172 | 58.2° | 57.7° |
| H162 | C16 | C17 | H171 | 174.7° | 177.3° |
| H162 | C16 | C17 | H172 | 63.7° | 62.5° |
