WW7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | N1 | sing | 1.65Å | 1.74Å | |
| S1 | C1 | sing | 1.76Å | 1.78Å | |
| N1 | C11 | sing | 1.46Å | 1.46Å | |
| N1 | HN1 | sing | 0.97Å | 1.01Å | |
| C4 | C3 | doub | 1.36Å | 1.45Å | Aromatic |
| C4 | C10 | sing | 1.40Å | 1.45Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.39Å | 1.46Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | doub | 1.36Å | 1.45Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | C9 | sing | 1.40Å | 1.47Å | Aromatic |
| C9 | C10 | doub | 1.42Å | 1.52Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.46Å | Aromatic |
| C10 | C5 | sing | 1.41Å | 1.46Å | Aromatic |
| CL1 | C5 | sing | 1.74Å | 1.73Å | |
| C5 | C6 | doub | 1.36Å | 1.45Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.46Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.36Å | 1.46Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.07Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.08Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H121 | sing | 1.09Å | 1.08Å | |
| C12 | H122 | sing | 1.09Å | 1.08Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.08Å | |
| C14 | H142 | sing | 1.09Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.08Å | |
| C13 | H132 | sing | 1.09Å | 1.08Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.08Å | |
| C15 | H152 | sing | 1.09Å | 1.08Å | |
| C16 | N2 | sing | 1.47Å | 1.46Å | |
| C16 | H161 | sing | 1.09Å | 1.08Å | |
| C16 | H162 | sing | 1.09Å | 1.08Å | |
| N2 | HN21 | sing | 1.01Å | 1.01Å | |
| N2 | HN22 | sing | 1.01Å | 1.01Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 119.1° | 125.3° |
| O1 | S1 | N1 | 103.9° | 105.8° |
| O1 | S1 | C1 | 108.9° | 105.8° |
| O2 | S1 | N1 | 104.1° | 105.8° |
| O2 | S1 | C1 | 111.8° | 105.8° |
| N1 | S1 | C1 | 108.0° | 107.4° |
| S1 | N1 | C11 | 119.5° | 120.0° |
| S1 | N1 | HN1 | 108.2° | 120.0° |
| S1 | C1 | C2 | 114.9° | 120.2° |
| S1 | C1 | C9 | 125.7° | 120.2° |
| C11 | N1 | HN1 | 108.4° | 119.9° |
| N1 | C11 | C12 | 109.2° | 109.5° |
| N1 | C11 | H111 | 109.1° | 109.4° |
| N1 | C11 | H112 | 110.3° | 109.5° |
| C3 | C4 | C10 | 119.8° | 119.7° |
| C3 | C4 | H4 | 121.2° | 120.2° |
| C4 | C3 | C2 | 120.5° | 121.0° |
| C4 | C3 | H3 | 119.7° | 119.5° |
| C10 | C4 | H4 | 119.0° | 120.2° |
| C4 | C10 | C9 | 119.9° | 119.3° |
| C4 | C10 | C5 | 120.3° | 121.3° |
| C2 | C3 | H3 | 119.8° | 119.5° |
| C3 | C2 | C1 | 121.4° | 121.0° |
| C3 | C2 | H2 | 120.1° | 119.5° |
| C1 | C2 | H2 | 118.5° | 119.5° |
| C2 | C1 | C9 | 119.4° | 119.6° |
| C1 | C9 | C10 | 118.9° | 119.4° |
| C1 | C9 | C8 | 122.3° | 121.3° |
| C10 | C9 | C8 | 118.7° | 119.4° |
| C9 | C10 | C5 | 119.8° | 119.4° |
| C9 | C8 | C7 | 120.0° | 119.7° |
| C9 | C8 | H8 | 121.9° | 120.1° |
| C10 | C5 | CL1 | 123.3° | 120.2° |
| C10 | C5 | C6 | 119.9° | 119.6° |
| CL1 | C5 | C6 | 116.8° | 120.1° |
| C5 | C6 | C7 | 120.7° | 120.9° |
| C5 | C6 | H6 | 119.2° | 119.5° |
| C7 | C6 | H6 | 120.1° | 119.5° |
| C6 | C7 | C8 | 120.9° | 121.0° |
| C6 | C7 | H7 | 119.3° | 119.5° |
| C8 | C7 | H7 | 119.8° | 119.5° |
| C7 | C8 | H8 | 118.1° | 120.1° |
| C12 | C11 | H111 | 109.3° | 109.4° |
| C12 | C11 | H112 | 109.5° | 109.5° |
| C11 | C12 | C13 | 109.6° | 109.5° |
| C11 | C12 | H121 | 109.5° | 109.4° |
| C11 | C12 | H122 | 109.3° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| C13 | C12 | H121 | 109.5° | 109.5° |
| C13 | C12 | H122 | 109.4° | 109.4° |
| C12 | C13 | C14 | 109.0° | 109.5° |
| C12 | C13 | H131 | 109.5° | 109.6° |
| C12 | C13 | H132 | 109.6° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| C13 | C14 | C15 | 109.7° | 109.6° |
| C13 | C14 | H141 | 109.4° | 109.5° |
| C13 | C14 | H142 | 109.5° | 109.5° |
| C14 | C13 | H131 | 109.5° | 109.4° |
| C14 | C13 | H132 | 109.6° | 109.4° |
| C15 | C14 | H141 | 109.5° | 109.4° |
| C15 | C14 | H142 | 109.4° | 109.4° |
| C14 | C15 | C16 | 109.1° | 109.6° |
| C14 | C15 | H151 | 109.6° | 109.4° |
| C14 | C15 | H152 | 109.5° | 109.4° |
| H141 | C14 | H142 | 109.4° | 109.4° |
| H131 | C13 | H132 | 109.6° | 109.4° |
| C16 | C15 | H151 | 109.5° | 109.5° |
| C16 | C15 | H152 | 109.6° | 109.5° |
| C15 | C16 | N2 | 113.3° | 109.5° |
| C15 | C16 | H161 | 109.5° | 109.4° |
| C15 | C16 | H162 | 109.2° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| N2 | C16 | H161 | 107.7° | 109.5° |
| N2 | C16 | H162 | 107.7° | 109.5° |
| C16 | N2 | HN21 | 111.0° | 106.7° |
| C16 | N2 | HN22 | 110.2° | 106.7° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| HN21 | N2 | HN22 | 107.9° | 106.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | N1 | 115.1° | 123.2° |
| O1 | S1 | O2 | C1 | 128.5° | 123.1° |
| O1 | S1 | N1 | C1 | 115.6° | 112.6° |
| O1 | S1 | N1 | C11 | 48.5° | 177.5° |
| O1 | S1 | N1 | HN1 | 76.1° | 2.4° |
| O1 | S1 | C1 | C2 | 37.7° | 131.2° |
| O1 | S1 | C1 | C9 | 143.9° | 49.1° |
| O2 | S1 | N1 | C1 | 119.0° | 112.6° |
| O2 | S1 | N1 | C11 | 173.9° | 47.7° |
| O2 | S1 | N1 | HN1 | 49.3° | 132.4° |
| O2 | S1 | C1 | C2 | 171.5° | 3.6° |
| O2 | S1 | C1 | C9 | 10.1° | 176.2° |
| S1 | N1 | C11 | HN1 | 124.5° | 180.0° |
| N1 | S1 | C1 | C2 | 74.5° | 116.2° |
| N1 | S1 | C1 | C9 | 103.9° | 63.5° |
| S1 | N1 | C11 | C12 | 174.4° | 175.0° |
| S1 | N1 | C11 | H111 | 55.0° | 55.1° |
| S1 | N1 | C11 | H112 | 65.2° | 64.9° |
| C1 | S1 | N1 | C11 | 67.1° | 64.9° |
| C1 | S1 | N1 | HN1 | 168.3° | 115.0° |
| S1 | C1 | C2 | C3 | 178.4° | 180.0° |
| S1 | C1 | C2 | C9 | 178.5° | 179.7° |
| S1 | C1 | C2 | H2 | 1.8° | 0.0° |
| S1 | C1 | C9 | C10 | 178.3° | 179.7° |
| S1 | C1 | C9 | C8 | 3.0° | 0.5° |
| N1 | C11 | C12 | H111 | 119.3° | 119.9° |
| N1 | C11 | C12 | H112 | 120.9° | 120.0° |
| N1 | C11 | H111 | H112 | 120.8° | 120.0° |
| N1 | C11 | C12 | C13 | 179.6° | 179.9° |
| N1 | C11 | C12 | H121 | 60.2° | 60.0° |
| N1 | C11 | C12 | H122 | 59.7° | 60.0° |
| HN1 | N1 | C11 | C12 | 50.0° | 5.0° |
| HN1 | N1 | C11 | H111 | 69.5° | 125.0° |
| HN1 | N1 | C11 | H112 | 170.3° | 115.0° |
| C3 | C4 | C10 | H4 | 179.9° | 179.9° |
| C4 | C3 | C2 | H3 | 179.1° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C10 | C9 | 0.2° | 0.3° |
| C3 | C4 | C10 | C5 | 178.5° | 179.9° |
| C10 | C4 | C3 | C2 | 0.2° | 0.0° |
| C10 | C4 | C3 | H3 | 179.0° | 180.0° |
| C4 | C10 | C9 | C1 | 0.1° | 0.6° |
| C4 | C10 | C9 | C5 | 178.7° | 179.8° |
| C4 | C10 | C9 | C8 | 178.9° | 179.8° |
| C4 | C10 | C5 | CL1 | 1.7° | 0.0° |
| C4 | C10 | C5 | C6 | 178.6° | 180.0° |
| H4 | C4 | C3 | C2 | 179.9° | 179.9° |
| H4 | C4 | C3 | H3 | 1.0° | 0.0° |
| H4 | C4 | C10 | C9 | 179.9° | 179.8° |
| H4 | C4 | C10 | C5 | 1.5° | 0.0° |
| C3 | C2 | C1 | H2 | 179.8° | 180.0° |
| C3 | C2 | C1 | C9 | 0.1° | 0.3° |
| H3 | C3 | C2 | C1 | 179.1° | 180.0° |
| H3 | C3 | C2 | H2 | 0.7° | 0.0° |
| C2 | C1 | C9 | C10 | 0.1° | 0.6° |
| C2 | C1 | C9 | C8 | 178.6° | 179.7° |
| H2 | C2 | C1 | C9 | 179.7° | 179.7° |
| C1 | C9 | C10 | C8 | 178.8° | 179.2° |
| C1 | C9 | C10 | C5 | 178.6° | 179.7° |
| C1 | C9 | C8 | C7 | 178.5° | 179.6° |
| C1 | C9 | C8 | H8 | 0.9° | 0.5° |
| C9 | C10 | C5 | CL1 | 179.6° | 179.7° |
| C9 | C10 | C5 | C6 | 0.1° | 0.2° |
| C10 | C9 | C8 | C7 | 0.2° | 0.5° |
| C10 | C9 | C8 | H8 | 179.6° | 179.7° |
| C8 | C9 | C10 | C5 | 0.2° | 0.5° |
| C9 | C8 | C7 | C6 | 0.1° | 0.2° |
| C9 | C8 | C7 | H8 | 179.5° | 179.8° |
| C9 | C8 | C7 | H7 | 180.0° | 179.8° |
| C10 | C5 | CL1 | C6 | 179.7° | 179.9° |
| C10 | C5 | C6 | C7 | 0.4° | 0.1° |
| C10 | C5 | C6 | H6 | 178.4° | 180.0° |
| CL1 | C5 | C6 | C7 | 179.3° | 180.0° |
| CL1 | C5 | C6 | H6 | 1.8° | 0.1° |
| C5 | C6 | C7 | H6 | 178.8° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.1° |
| C5 | C6 | C7 | H7 | 179.7° | 179.9° |
| C6 | C7 | C8 | H7 | 179.9° | 179.9° |
| C6 | C7 | C8 | H8 | 179.4° | 180.0° |
| H6 | C6 | C7 | C8 | 178.4° | 180.0° |
| H6 | C6 | C7 | H7 | 1.5° | 0.0° |
| H7 | C7 | C8 | H8 | 0.5° | 0.1° |
| C12 | C11 | H111 | H112 | 119.9° | 120.0° |
| C11 | C12 | C13 | H121 | 120.2° | 120.0° |
| C11 | C12 | C13 | H122 | 119.9° | 120.0° |
| C11 | C12 | H121 | H122 | 119.9° | 120.0° |
| C11 | C12 | C13 | C14 | 176.5° | 180.0° |
| C11 | C12 | C13 | H131 | 56.7° | 60.0° |
| C11 | C12 | C13 | H132 | 63.6° | 60.0° |
| H111 | C11 | C12 | C13 | 60.4° | 60.0° |
| H111 | C11 | C12 | H121 | 179.5° | 180.0° |
| H111 | C11 | C12 | H122 | 59.5° | 60.0° |
| H112 | C11 | C12 | C13 | 59.5° | 60.0° |
| H112 | C11 | C12 | H121 | 60.6° | 60.0° |
| H112 | C11 | C12 | H122 | 179.4° | 180.0° |
| C13 | C12 | H121 | H122 | 119.9° | 120.0° |
| C12 | C13 | C14 | H131 | 119.8° | 120.1° |
| C12 | C13 | C14 | H132 | 120.0° | 120.0° |
| C12 | C13 | C14 | C15 | 179.9° | 180.0° |
| C12 | C13 | C14 | H141 | 59.9° | 59.9° |
| C12 | C13 | C14 | H142 | 60.0° | 60.0° |
| C12 | C13 | H131 | H132 | 120.3° | 120.0° |
| H121 | C12 | C13 | C14 | 63.4° | 60.0° |
| H121 | C12 | C13 | H131 | 176.9° | 180.0° |
| H121 | C12 | C13 | H132 | 56.6° | 59.9° |
| H122 | C12 | C13 | C14 | 56.6° | 60.0° |
| H122 | C12 | C13 | H131 | 63.2° | 60.0° |
| H122 | C12 | C13 | H132 | 176.6° | 179.9° |
| C13 | C14 | C15 | H141 | 120.0° | 120.1° |
| C13 | C14 | C15 | H142 | 120.1° | 120.0° |
| C13 | C14 | H141 | H142 | 119.9° | 120.0° |
| C14 | C13 | H131 | H132 | 120.2° | 119.9° |
| C13 | C14 | C15 | C16 | 178.3° | 180.0° |
| C13 | C14 | C15 | H151 | 58.4° | 59.9° |
| C13 | C14 | C15 | H152 | 61.8° | 60.0° |
| C15 | C14 | H141 | H142 | 119.9° | 119.9° |
| C15 | C14 | C13 | H131 | 60.1° | 59.9° |
| C15 | C14 | C13 | H132 | 60.1° | 60.0° |
| C14 | C15 | C16 | H151 | 120.0° | 120.0° |
| C14 | C15 | C16 | H152 | 119.9° | 120.0° |
| C14 | C15 | H151 | H152 | 120.2° | 119.9° |
| C14 | C15 | C16 | N2 | 177.5° | 180.0° |
| C14 | C15 | C16 | H161 | 62.3° | 60.0° |
| C14 | C15 | C16 | H162 | 57.5° | 60.0° |
| H141 | C14 | C13 | H131 | 60.0° | 180.0° |
| H141 | C14 | C13 | H132 | 179.8° | 60.1° |
| H141 | C14 | C15 | C16 | 58.3° | 60.0° |
| H141 | C14 | C15 | H151 | 61.6° | 180.0° |
| H141 | C14 | C15 | H152 | 178.2° | 60.1° |
| H142 | C14 | C13 | H131 | 179.8° | 60.1° |
| H142 | C14 | C13 | H132 | 60.0° | 180.0° |
| H142 | C14 | C15 | C16 | 61.6° | 60.0° |
| H142 | C14 | C15 | H151 | 178.5° | 60.1° |
| H142 | C14 | C15 | H152 | 58.3° | 180.0° |
| C16 | C15 | H151 | H152 | 120.2° | 120.0° |
| C15 | C16 | N2 | H161 | 121.2° | 120.0° |
| C15 | C16 | N2 | H162 | 120.9° | 120.0° |
| C15 | C16 | H161 | H162 | 119.6° | 119.9° |
| C15 | C16 | N2 | HN21 | 54.0° | 179.9° |
| C15 | C16 | N2 | HN22 | 65.4° | 66.2° |
| H151 | C15 | C16 | N2 | 62.5° | 60.0° |
| H151 | C15 | C16 | H161 | 57.7° | 180.0° |
| H151 | C15 | C16 | H162 | 177.4° | 60.1° |
| H152 | C15 | C16 | N2 | 57.7° | 60.0° |
| H152 | C15 | C16 | H161 | 177.8° | 60.0° |
| H152 | C15 | C16 | H162 | 62.4° | 180.0° |
| N2 | C16 | H161 | H162 | 116.8° | 120.0° |
| C16 | N2 | HN21 | HN22 | 120.8° | 113.8° |
| H161 | C16 | N2 | HN21 | 67.2° | 60.0° |
| H161 | C16 | N2 | HN22 | 173.4° | 53.7° |
| H162 | C16 | N2 | HN21 | 174.9° | 60.0° |
| H162 | C16 | N2 | HN22 | 55.5° | 173.7° |
