WRF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | N02 | sing | 1.32Å | 1.31Å | Aromatic |
| C01 | N02 | sing | 1.47Å | 1.45Å | |
| C06 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| N02 | C03 | doub | 1.32Å | 1.31Å | Aromatic |
| C05 | C08 | sing | 1.48Å | 1.52Å | |
| C05 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C07 | N02 | 119.9° | 120.9° |
| C07 | C06 | C05 | 120.2° | 119.0° |
| C07 | C06 | H061 | 119.9° | 120.5° |
| C06 | C07 | H071 | 120.0° | 119.6° |
| C07 | N02 | C01 | 119.7° | 119.0° |
| C07 | N02 | C03 | 121.9° | 122.0° |
| N02 | C07 | H071 | 120.0° | 119.5° |
| C01 | N02 | C03 | 118.4° | 119.0° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| C06 | C05 | C08 | 122.7° | 120.9° |
| C06 | C05 | C04 | 117.5° | 118.2° |
| C05 | C06 | H061 | 119.9° | 120.5° |
| N02 | C03 | C04 | 121.0° | 120.9° |
| N02 | C03 | H031 | 119.5° | 119.5° |
| C08 | C05 | C04 | 119.8° | 120.9° |
| C05 | C08 | C13 | 121.1° | 120.2° |
| C05 | C08 | C09 | 119.5° | 120.2° |
| C05 | C04 | C03 | 119.5° | 119.0° |
| C05 | C04 | H041 | 120.3° | 120.5° |
| C04 | C03 | H031 | 119.5° | 119.6° |
| C03 | C04 | H041 | 120.3° | 120.5° |
| C08 | C13 | C12 | 120.1° | 119.9° |
| C13 | C08 | C09 | 119.4° | 119.7° |
| C08 | C13 | H131 | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.6° | 120.1° |
| C13 | C12 | H121 | 119.7° | 119.9° |
| C12 | C13 | H131 | 120.0° | 120.1° |
| C08 | C09 | C10 | 120.5° | 119.9° |
| C08 | C09 | H091 | 119.8° | 120.0° |
| C12 | C11 | C10 | 119.3° | 120.2° |
| C12 | C11 | H111 | 120.4° | 119.9° |
| C11 | C12 | H121 | 119.7° | 119.9° |
| C09 | C10 | C11 | 120.2° | 120.1° |
| C10 | C09 | H091 | 119.8° | 120.1° |
| C09 | C10 | H101 | 119.9° | 119.9° |
| C11 | C10 | H101 | 119.9° | 119.9° |
| C10 | C11 | H111 | 120.3° | 119.9° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C07 | N02 | H071 | 180.0° | 179.7° |
| C06 | C07 | N02 | C01 | 179.9° | 180.0° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C06 | C07 | N02 | C03 | 0.2° | 0.6° |
| C07 | C06 | C05 | C08 | 179.8° | 180.0° |
| C07 | C06 | C05 | C04 | 0.6° | 0.0° |
| C07 | N02 | C01 | C03 | 179.7° | 179.5° |
| N02 | C07 | C06 | C05 | 0.4° | 0.3° |
| C07 | N02 | C03 | C04 | 0.3° | 0.6° |
| C07 | N02 | C01 | H013 | 180.0° | 90.0° |
| C07 | N02 | C01 | H011 | 60.0° | 150.0° |
| C07 | N02 | C01 | H012 | 60.0° | 30.0° |
| C07 | N02 | C03 | H031 | 179.7° | 179.7° |
| N02 | C07 | C06 | H061 | 179.6° | 179.7° |
| C01 | N02 | C03 | C04 | 179.9° | 180.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | N02 | C03 | H031 | 0.0° | 0.2° |
| C01 | N02 | C07 | H071 | 0.1° | 0.3° |
| C06 | C05 | C08 | C04 | 179.2° | 180.0° |
| C06 | C05 | C04 | C03 | 0.6° | 0.0° |
| C06 | C05 | C08 | C13 | 25.7° | 179.7° |
| C06 | C05 | C08 | C09 | 153.8° | 0.0° |
| C06 | C05 | C04 | H041 | 179.4° | 180.0° |
| C05 | C06 | C07 | H071 | 179.6° | 180.0° |
| N02 | C03 | C04 | C05 | 0.5° | 0.3° |
| N02 | C03 | C04 | H031 | 180.0° | 179.7° |
| C03 | N02 | C01 | H013 | 0.3° | 90.5° |
| C03 | N02 | C01 | H011 | 120.3° | 29.5° |
| C03 | N02 | C01 | H012 | 119.7° | 149.5° |
| N02 | C03 | C04 | H041 | 179.5° | 179.7° |
| C03 | N02 | C07 | H071 | 179.8° | 179.7° |
| C08 | C05 | C04 | C03 | 179.8° | 180.0° |
| C05 | C08 | C13 | C09 | 179.5° | 179.7° |
| C05 | C08 | C13 | C12 | 179.9° | 179.8° |
| C05 | C08 | C09 | C10 | 179.8° | 180.0° |
| C08 | C05 | C04 | H041 | 0.2° | 0.0° |
| C08 | C05 | C06 | H061 | 0.2° | 0.1° |
| C05 | C08 | C09 | H091 | 0.2° | 0.1° |
| C05 | C08 | C13 | H131 | 0.1° | 0.0° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C04 | C05 | C08 | C13 | 153.5° | 0.3° |
| C04 | C05 | C08 | C09 | 27.0° | 180.0° |
| C05 | C04 | C03 | H031 | 179.5° | 180.0° |
| C04 | C05 | C06 | H061 | 179.4° | 180.0° |
| C08 | C13 | C12 | H131 | 180.0° | 179.8° |
| C08 | C13 | C12 | C11 | 0.4° | 0.5° |
| C13 | C08 | C09 | C10 | 0.7° | 0.3° |
| C13 | C08 | C09 | H091 | 179.3° | 179.8° |
| C08 | C13 | C12 | H121 | 179.6° | 179.6° |
| C12 | C13 | C08 | C09 | 0.6° | 0.6° |
| C13 | C12 | C11 | H121 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.2° | 0.2° |
| C13 | C12 | C11 | H111 | 179.8° | 179.7° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.5° | 0.0° |
| C08 | C09 | C10 | H101 | 179.5° | 180.0° |
| C09 | C08 | C13 | H131 | 179.4° | 179.6° |
| C12 | C11 | C10 | C09 | 0.3° | 0.0° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | H101 | 179.7° | 179.9° |
| C11 | C12 | C13 | H131 | 179.6° | 179.7° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C09 | C10 | C11 | H111 | 179.7° | 180.0° |
| C11 | C10 | C09 | H091 | 179.5° | 180.0° |
| C10 | C11 | C12 | H121 | 179.8° | 179.9° |
| H013 | C01 | H011 | H012 | 119.9° | 120.0° |
| H031 | C03 | C04 | H041 | 0.5° | 0.0° |
| H061 | C06 | C07 | H071 | 0.4° | 0.0° |
| H091 | C09 | C10 | H101 | 0.5° | 0.1° |
| H101 | C10 | C11 | H111 | 0.3° | 0.0° |
| H111 | C11 | C12 | H121 | 0.2° | 0.1° |
| H121 | C12 | C13 | H131 | 0.4° | 0.1° |
