WCN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL7 | C01 | sing | 1.74Å | 1.78Å | |
| C01 | C06 | doub | 1.38Å | 1.37Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C08 | sing | 1.51Å | 1.52Å | |
| C08 | O09 | sing | 1.43Å | 1.39Å | |
| O09 | C10 | sing | 1.36Å | 1.39Å | |
| C10 | N11 | doub | 1.30Å | 1.31Å | Aromatic |
| C10 | S14 | sing | 1.76Å | 1.69Å | Aromatic |
| N11 | N12 | sing | 1.26Å | 1.37Å | Aromatic |
| S14 | C13 | sing | 1.76Å | 1.71Å | Aromatic |
| N12 | C13 | doub | 1.30Å | 1.31Å | Aromatic |
| C13 | N15 | sing | 1.39Å | 1.44Å | |
| O31 | C16 | doub | 1.22Å | 1.16Å | |
| N15 | C16 | sing | 1.35Å | 1.42Å | |
| C16 | C17 | sing | 1.48Å | 1.49Å | |
| C26 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.37Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C27 | C28 | doub | 1.39Å | 1.37Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.37Å | Aromatic |
| C28 | O29 | sing | 1.36Å | 1.39Å | |
| C28 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| O29 | C30 | sing | 1.43Å | 1.38Å | |
| C17 | C22 | doub | 1.39Å | 1.36Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.37Å | Aromatic |
| C23 | C18 | sing | 1.48Å | 1.53Å | |
| C22 | N21 | sing | 1.32Å | 1.30Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.37Å | Aromatic |
| N21 | C20 | doub | 1.32Å | 1.31Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL7 | C01 | C06 | 119.5° | 120.0° |
| CL7 | C01 | C02 | 120.3° | 120.0° |
| C06 | C01 | C02 | 120.1° | 120.0° |
| C01 | C06 | C05 | 120.0° | 120.0° |
| C01 | C06 | H061 | 120.0° | 120.0° |
| C01 | C02 | C03 | 120.0° | 120.0° |
| C01 | C02 | H021 | 120.0° | 120.0° |
| C06 | C05 | C04 | 120.2° | 120.0° |
| C06 | C05 | H051 | 119.9° | 120.0° |
| C05 | C06 | H061 | 120.0° | 120.0° |
| C02 | C03 | C04 | 119.6° | 120.0° |
| C03 | C02 | H021 | 120.0° | 120.0° |
| C02 | C03 | H031 | 120.2° | 120.0° |
| C05 | C04 | C03 | 120.1° | 120.0° |
| C05 | C04 | C08 | 117.8° | 120.0° |
| C04 | C05 | H051 | 119.9° | 120.0° |
| C03 | C04 | C08 | 122.1° | 120.0° |
| C04 | C03 | H031 | 120.2° | 120.0° |
| C04 | C08 | O09 | 110.1° | 109.4° |
| C04 | C08 | H082 | 109.3° | 109.4° |
| C04 | C08 | H081 | 109.3° | 109.5° |
| C08 | O09 | C10 | 110.5° | 117.0° |
| O09 | C08 | H082 | 109.3° | 109.5° |
| O09 | C08 | H081 | 109.3° | 109.5° |
| O09 | C10 | N11 | 126.9° | 126.1° |
| O09 | C10 | S14 | 127.3° | 126.1° |
| N11 | C10 | S14 | 105.7° | 107.8° |
| C10 | N11 | N12 | 116.2° | 117.8° |
| C10 | S14 | C13 | 96.3° | 88.9° |
| N11 | N12 | C13 | 116.4° | 117.7° |
| S14 | C13 | N12 | 105.3° | 107.8° |
| S14 | C13 | N15 | 128.1° | 126.1° |
| N12 | C13 | N15 | 126.4° | 126.1° |
| C13 | N15 | C16 | 116.9° | 120.0° |
| C13 | N15 | H151 | 121.6° | 120.1° |
| O31 | C16 | N15 | 118.7° | 120.0° |
| O31 | C16 | C17 | 117.4° | 120.0° |
| N15 | C16 | C17 | 123.8° | 120.0° |
| C16 | N15 | H151 | 121.6° | 120.0° |
| C16 | C17 | C22 | 123.1° | 120.7° |
| C16 | C17 | C18 | 115.9° | 120.6° |
| C25 | C26 | C27 | 120.4° | 120.4° |
| C26 | C25 | C24 | 119.7° | 120.3° |
| C25 | C26 | H261 | 119.8° | 119.8° |
| C26 | C25 | H251 | 120.1° | 119.9° |
| C26 | C27 | C28 | 120.1° | 120.0° |
| C27 | C26 | H261 | 119.8° | 119.8° |
| C26 | C27 | H271 | 120.0° | 120.0° |
| C25 | C24 | C23 | 120.9° | 119.9° |
| C25 | C24 | H241 | 119.5° | 120.0° |
| C24 | C25 | H251 | 120.2° | 119.9° |
| C27 | C28 | O29 | 115.3° | 120.1° |
| C27 | C28 | C23 | 119.9° | 119.8° |
| C28 | C27 | H271 | 120.0° | 120.0° |
| C24 | C23 | C28 | 119.0° | 119.7° |
| C24 | C23 | C18 | 114.7° | 120.1° |
| C23 | C24 | H241 | 119.5° | 120.1° |
| O29 | C28 | C23 | 124.7° | 120.1° |
| C28 | O29 | C30 | 115.4° | 117.0° |
| C28 | C23 | C18 | 126.3° | 120.2° |
| O29 | C30 | H302 | 109.5° | 109.5° |
| O29 | C30 | H301 | 109.5° | 109.5° |
| O29 | C30 | H303 | 109.5° | 109.5° |
| C22 | C17 | C18 | 121.0° | 118.7° |
| C17 | C22 | N21 | 120.4° | 120.7° |
| C17 | C22 | H221 | 119.8° | 119.7° |
| C17 | C18 | C23 | 121.5° | 121.0° |
| C17 | C18 | C19 | 117.0° | 118.1° |
| C23 | C18 | C19 | 121.4° | 120.9° |
| C22 | N21 | C20 | 121.0° | 122.2° |
| N21 | C22 | H221 | 119.8° | 119.7° |
| C18 | C19 | C20 | 119.1° | 119.1° |
| C18 | C19 | H191 | 120.4° | 120.4° |
| N21 | C20 | C19 | 121.5° | 121.3° |
| N21 | C20 | H201 | 119.3° | 119.4° |
| C19 | C20 | H201 | 119.2° | 119.4° |
| C20 | C19 | H191 | 120.5° | 120.5° |
| H082 | C08 | H081 | 109.4° | 109.5° |
| H302 | C30 | H301 | 109.5° | 109.4° |
| H302 | C30 | H303 | 109.4° | 109.4° |
| H301 | C30 | H303 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL7 | C01 | C06 | C02 | 179.8° | 179.7° |
| CL7 | C01 | C06 | C05 | 179.8° | 179.7° |
| CL7 | C01 | C02 | C03 | 179.7° | 179.7° |
| CL7 | C01 | C02 | H021 | 0.3° | 0.3° |
| CL7 | C01 | C06 | H061 | 0.3° | 0.3° |
| C01 | C06 | C05 | H061 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.2° | 0.0° |
| C01 | C06 | C05 | C04 | 0.1° | 0.0° |
| C06 | C01 | C02 | H021 | 179.8° | 180.0° |
| C01 | C06 | C05 | H051 | 179.9° | 180.0° |
| C02 | C01 | C06 | C05 | 0.1° | 0.0° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.1° |
| C01 | C02 | C03 | H031 | 179.9° | 180.0° |
| C02 | C01 | C06 | H061 | 179.9° | 180.0° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.3° | 0.1° |
| C06 | C05 | C04 | C08 | 179.8° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.1° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | C08 | 179.9° | 180.0° |
| C05 | C04 | C03 | C08 | 179.9° | 179.9° |
| C05 | C04 | C08 | O09 | 161.5° | 90.0° |
| C05 | C04 | C03 | H031 | 179.8° | 180.0° |
| C04 | C05 | C06 | H061 | 179.9° | 180.0° |
| C05 | C04 | C08 | H082 | 41.3° | 29.9° |
| C05 | C04 | C08 | H081 | 78.4° | 150.0° |
| C03 | C04 | C08 | O09 | 18.5° | 90.1° |
| C04 | C03 | C02 | H021 | 179.9° | 180.0° |
| C03 | C04 | C05 | H051 | 179.8° | 180.0° |
| C03 | C04 | C08 | H082 | 138.6° | 150.0° |
| C03 | C04 | C08 | H081 | 101.6° | 30.0° |
| C04 | C08 | O09 | H082 | 120.1° | 119.9° |
| C04 | C08 | O09 | H081 | 120.1° | 120.0° |
| C04 | C08 | O09 | C10 | 123.2° | 180.0° |
| C08 | C04 | C03 | H031 | 0.1° | 0.1° |
| C08 | C04 | C05 | H051 | 0.2° | 0.1° |
| C04 | C08 | H082 | H081 | 119.7° | 120.0° |
| C08 | O09 | C10 | N11 | 78.9° | 0.0° |
| C08 | O09 | C10 | S14 | 100.6° | 179.7° |
| O09 | C08 | H082 | H081 | 119.7° | 120.1° |
| O09 | C10 | N11 | S14 | 179.6° | 179.8° |
| O09 | C10 | N11 | N12 | 179.6° | 179.8° |
| O09 | C10 | S14 | C13 | 178.6° | 179.7° |
| C10 | O09 | C08 | H082 | 3.1° | 60.1° |
| C10 | O09 | C08 | H081 | 116.7° | 60.0° |
| N11 | C10 | S14 | C13 | 1.0° | 0.0° |
| C10 | N11 | N12 | C13 | 1.5° | 0.1° |
| S14 | C10 | N11 | N12 | 0.0° | 0.0° |
| C10 | S14 | C13 | N12 | 1.8° | 0.0° |
| C10 | S14 | C13 | N15 | 177.1° | 180.0° |
| N11 | N12 | C13 | S14 | 2.1° | 0.1° |
| N11 | N12 | C13 | N15 | 177.5° | 180.0° |
| S14 | C13 | N12 | N15 | 175.5° | 179.9° |
| S14 | C13 | N15 | C16 | 6.4° | 180.0° |
| S14 | C13 | N15 | H151 | 173.7° | 0.1° |
| N12 | C13 | N15 | C16 | 179.2° | 0.1° |
| N12 | C13 | N15 | H151 | 0.8° | 180.0° |
| C13 | N15 | C16 | O31 | 1.8° | 0.0° |
| C13 | N15 | C16 | H151 | 180.0° | 179.9° |
| C13 | N15 | C16 | C17 | 175.7° | 179.9° |
| O31 | C16 | N15 | C17 | 177.5° | 180.0° |
| O31 | C16 | C17 | C22 | 114.8° | 180.0° |
| O31 | C16 | C17 | C18 | 66.0° | 0.2° |
| O31 | C16 | N15 | H151 | 178.2° | 180.0° |
| N15 | C16 | C17 | C22 | 67.7° | 0.0° |
| N15 | C16 | C17 | C18 | 111.5° | 179.8° |
| C16 | C17 | C22 | C18 | 179.1° | 179.8° |
| C16 | C17 | C18 | C23 | 1.7° | 0.2° |
| C16 | C17 | C22 | N21 | 179.6° | 179.7° |
| C16 | C17 | C18 | C19 | 178.9° | 179.7° |
| C16 | C17 | C22 | H221 | 0.3° | 0.2° |
| C17 | C16 | N15 | H151 | 4.3° | 0.0° |
| C25 | C26 | C27 | H261 | 180.0° | 180.0° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.6° | 0.3° |
| C26 | C25 | C24 | C23 | 0.1° | 0.0° |
| C26 | C25 | C24 | H241 | 179.9° | 179.7° |
| C25 | C26 | C27 | H271 | 179.4° | 180.0° |
| C27 | C26 | C25 | C24 | 0.2° | 0.0° |
| C26 | C27 | C28 | H271 | 180.0° | 179.8° |
| C26 | C27 | C28 | O29 | 179.5° | 180.0° |
| C26 | C27 | C28 | C23 | 0.9° | 0.5° |
| C27 | C26 | C25 | H251 | 179.8° | 179.9° |
| C25 | C24 | C23 | H241 | 180.0° | 179.7° |
| C25 | C24 | C23 | C28 | 0.4° | 0.3° |
| C25 | C24 | C23 | C18 | 178.9° | 179.8° |
| C24 | C25 | C26 | H261 | 179.7° | 180.0° |
| C27 | C28 | C23 | C24 | 0.8° | 0.5° |
| C27 | C28 | O29 | C23 | 178.6° | 179.5° |
| C27 | C28 | O29 | C30 | 108.4° | 0.5° |
| C27 | C28 | C23 | C18 | 178.4° | 179.5° |
| C28 | C27 | C26 | H261 | 179.3° | 179.7° |
| C24 | C23 | C28 | O29 | 179.3° | 180.0° |
| C24 | C23 | C28 | C18 | 179.1° | 179.9° |
| C24 | C23 | C18 | C17 | 122.3° | 115.0° |
| C24 | C23 | C18 | C19 | 54.8° | 65.1° |
| C23 | C24 | C25 | H251 | 179.9° | 179.9° |
| O29 | C28 | C23 | C18 | 0.1° | 0.0° |
| O29 | C28 | C27 | H271 | 0.5° | 0.2° |
| C28 | O29 | C30 | H302 | 180.0° | 180.0° |
| C28 | O29 | C30 | H301 | 60.0° | 60.0° |
| C28 | O29 | C30 | H303 | 60.0° | 60.0° |
| C23 | C28 | O29 | C30 | 73.1° | 180.0° |
| C28 | C23 | C18 | C17 | 56.9° | 64.9° |
| C28 | C23 | C18 | C19 | 126.1° | 115.0° |
| C28 | C23 | C24 | H241 | 179.6° | 179.9° |
| C23 | C28 | C27 | H271 | 179.1° | 179.7° |
| O29 | C30 | H302 | H301 | 120.0° | 120.0° |
| O29 | C30 | H302 | H303 | 120.0° | 120.0° |
| O29 | C30 | H301 | H303 | 120.0° | 120.0° |
| C22 | C17 | C18 | C23 | 179.1° | 180.0° |
| C17 | C22 | N21 | H221 | 180.0° | 179.9° |
| C22 | C17 | C18 | C19 | 1.9° | 0.1° |
| C17 | C22 | N21 | C20 | 0.2° | 0.1° |
| C17 | C18 | C23 | C19 | 177.1° | 179.9° |
| C18 | C17 | C22 | N21 | 1.2° | 0.1° |
| C17 | C18 | C19 | C20 | 1.5° | 0.1° |
| C18 | C17 | C22 | H221 | 178.8° | 180.0° |
| C17 | C18 | C19 | H191 | 178.5° | 180.0° |
| C23 | C18 | C19 | C20 | 178.7° | 180.0° |
| C18 | C23 | C24 | H241 | 1.2° | 0.1° |
| C23 | C18 | C19 | H191 | 1.3° | 0.1° |
| C22 | N21 | C20 | C19 | 0.2° | 0.1° |
| C22 | N21 | C20 | H201 | 179.8° | 180.0° |
| C18 | C19 | C20 | N21 | 0.6° | 0.1° |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C18 | C19 | C20 | H201 | 179.5° | 180.0° |
| N21 | C20 | C19 | H201 | 180.0° | 179.9° |
| C20 | N21 | C22 | H221 | 179.9° | 180.0° |
| N21 | C20 | C19 | H191 | 179.5° | 180.0° |
| H201 | C20 | C19 | H191 | 0.5° | 0.1° |
| H241 | C24 | C25 | H251 | 0.1° | 0.3° |
| H261 | C26 | C25 | H251 | 0.3° | 0.1° |
| H261 | C26 | C27 | H271 | 0.6° | 0.0° |
| H021 | C02 | C03 | H031 | 0.0° | 0.0° |
| H051 | C05 | C06 | H061 | 0.1° | 0.1° |
| H302 | C30 | H301 | H303 | 120.0° | 119.9° |
