WFI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.48Å | |
| C02 | N03 | sing | 1.31Å | 1.33Å | Aromatic |
| C02 | C12 | doub | 1.34Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.58Å | |
| C13 | N14 | sing | 1.47Å | 1.46Å | |
| N03 | C04 | doub | 1.30Å | 1.30Å | Aromatic |
| C12 | S11 | sing | 1.76Å | 1.69Å | Aromatic |
| C04 | S11 | sing | 1.76Å | 1.72Å | Aromatic |
| C04 | C05 | sing | 1.48Å | 1.45Å | |
| C10 | C05 | doub | 1.40Å | 1.37Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
| C09 | N08 | doub | 1.32Å | 1.27Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.32Å | Aromatic |
| N08 | C07 | sing | 1.32Å | 1.37Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| N14 | H143 | sing | 1.01Å | 1.00Å | |
| N14 | H142 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 121.7° | 122.1° |
| C01 | C02 | C12 | 121.3° | 122.1° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| N03 | C02 | C12 | 117.0° | 115.8° |
| C02 | N03 | C04 | 116.5° | 117.1° |
| C02 | C12 | C13 | 130.3° | 125.9° |
| C02 | C12 | S11 | 104.2° | 108.2° |
| C12 | C13 | N14 | 106.7° | 109.4° |
| C13 | C12 | S11 | 125.5° | 125.9° |
| C12 | C13 | H131 | 110.2° | 109.5° |
| C12 | C13 | H132 | 110.2° | 109.5° |
| N14 | C13 | H131 | 110.2° | 109.5° |
| N14 | C13 | H132 | 110.1° | 109.5° |
| C13 | N14 | H143 | 109.5° | 111.0° |
| C13 | N14 | H142 | 109.5° | 111.0° |
| N03 | C04 | S11 | 106.5° | 109.0° |
| N03 | C04 | C05 | 127.8° | 125.5° |
| C12 | S11 | C04 | 95.7° | 89.8° |
| S11 | C04 | C05 | 125.7° | 125.5° |
| C04 | C05 | C10 | 121.4° | 120.9° |
| C04 | C05 | C06 | 120.8° | 120.9° |
| C05 | C10 | C09 | 119.9° | 119.0° |
| C10 | C05 | C06 | 117.8° | 118.2° |
| C05 | C10 | H101 | 120.1° | 120.6° |
| C10 | C09 | N08 | 120.4° | 120.9° |
| C09 | C10 | H101 | 120.0° | 120.4° |
| C10 | C09 | H091 | 119.8° | 119.6° |
| C05 | C06 | C07 | 119.8° | 119.0° |
| C05 | C06 | H061 | 120.1° | 120.5° |
| C09 | N08 | C07 | 121.4° | 122.1° |
| N08 | C09 | H091 | 119.8° | 119.6° |
| C06 | C07 | N08 | 120.7° | 120.9° |
| C07 | C06 | H061 | 120.1° | 120.5° |
| C06 | C07 | H071 | 119.6° | 119.6° |
| N08 | C07 | H071 | 119.7° | 119.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H143 | N14 | H142 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | C12 | 179.8° | 179.7° |
| C01 | C02 | C12 | C13 | 0.5° | 0.1° |
| C01 | C02 | N03 | C04 | 179.8° | 180.0° |
| C01 | C02 | C12 | S11 | 180.0° | 179.9° |
| C02 | C01 | H011 | H012 | 120.0° | 119.9° |
| C02 | C01 | H011 | H013 | 120.0° | 120.1° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| N03 | C02 | C12 | C13 | 179.6° | 179.8° |
| N03 | C02 | C12 | S11 | 0.2° | 0.3° |
| C02 | N03 | C04 | S11 | 0.4° | 0.1° |
| C02 | N03 | C04 | C05 | 179.8° | 179.9° |
| N03 | C02 | C01 | H011 | 0.0° | 90.0° |
| N03 | C02 | C01 | H012 | 120.0° | 150.0° |
| N03 | C02 | C01 | H013 | 120.0° | 30.1° |
| C02 | C12 | C13 | S11 | 179.4° | 179.9° |
| C02 | C12 | C13 | N14 | 151.1° | 90.0° |
| C12 | C02 | N03 | C04 | 0.4° | 0.3° |
| C02 | C12 | S11 | C04 | 0.1° | 0.1° |
| C02 | C12 | C13 | H131 | 31.6° | 150.0° |
| C02 | C12 | C13 | H132 | 89.3° | 29.9° |
| C12 | C02 | C01 | H011 | 179.8° | 89.7° |
| C12 | C02 | C01 | H012 | 59.8° | 30.3° |
| C12 | C02 | C01 | H013 | 60.1° | 150.3° |
| C12 | C13 | N14 | H131 | 119.6° | 120.0° |
| C12 | C13 | N14 | H132 | 119.6° | 120.0° |
| C13 | C12 | S11 | C04 | 179.5° | 179.9° |
| C12 | C13 | H131 | H132 | 121.3° | 120.0° |
| C12 | C13 | N14 | H143 | 180.0° | 180.0° |
| C12 | C13 | N14 | H142 | 60.0° | 56.1° |
| N14 | C13 | C12 | S11 | 28.2° | 90.0° |
| N14 | C13 | H131 | H132 | 121.3° | 120.0° |
| C13 | N14 | H143 | H142 | 120.0° | 123.9° |
| N03 | C04 | S11 | C12 | 0.3° | 0.0° |
| N03 | C04 | S11 | C05 | 179.8° | 179.9° |
| N03 | C04 | C05 | C10 | 4.7° | 0.1° |
| N03 | C04 | C05 | C06 | 175.0° | 180.0° |
| C12 | S11 | C04 | C05 | 180.0° | 179.9° |
| S11 | C12 | C13 | H131 | 147.8° | 29.9° |
| S11 | C12 | C13 | H132 | 91.3° | 150.0° |
| S11 | C04 | C05 | C10 | 175.0° | 180.0° |
| S11 | C04 | C05 | C06 | 5.3° | 0.0° |
| C04 | C05 | C10 | C06 | 179.7° | 180.0° |
| C04 | C05 | C10 | C09 | 179.9° | 180.0° |
| C04 | C05 | C06 | C07 | 179.9° | 180.0° |
| C04 | C05 | C10 | H101 | 0.1° | 0.3° |
| C04 | C05 | C06 | H061 | 0.1° | 0.1° |
| C05 | C10 | C09 | H101 | 180.0° | 179.7° |
| C05 | C10 | C09 | N08 | 0.1° | 0.0° |
| C10 | C05 | C06 | C07 | 0.2° | 0.0° |
| C10 | C05 | C06 | H061 | 179.8° | 179.9° |
| C05 | C10 | C09 | H091 | 179.9° | 180.0° |
| C09 | C10 | C05 | C06 | 0.2° | 0.0° |
| C10 | C09 | N08 | H091 | 180.0° | 180.0° |
| C10 | C09 | N08 | C07 | 0.4° | 0.1° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | N08 | 0.0° | 0.0° |
| C06 | C05 | C10 | H101 | 179.8° | 179.7° |
| C05 | C06 | C07 | H071 | 180.0° | 180.0° |
| C09 | N08 | C07 | C06 | 0.3° | 0.1° |
| N08 | C09 | C10 | H101 | 179.9° | 179.7° |
| C09 | N08 | C07 | H071 | 179.7° | 180.0° |
| C06 | C07 | N08 | H071 | 180.0° | 180.0° |
| N08 | C07 | C06 | H061 | 180.0° | 179.9° |
| C07 | N08 | C09 | H091 | 179.7° | 179.9° |
| H101 | C10 | C09 | H091 | 0.1° | 0.3° |
| H131 | C13 | N14 | H143 | 60.4° | 60.1° |
| H131 | C13 | N14 | H142 | 179.6° | 176.1° |
| H132 | C13 | N14 | H143 | 60.5° | 60.0° |
| H132 | C13 | N14 | H142 | 59.6° | 63.9° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 0.0° | 0.1° |
