WMD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | F15 | sing | 1.35Å | 1.36Å | |
| C14 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C02 | sing | 1.51Å | 1.55Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C02 | N03 | sing | 1.47Å | 1.28Å | |
| C08 | N03 | sing | 1.47Å | 1.42Å | |
| C08 | C07 | sing | 1.53Å | 1.54Å | |
| N03 | C04 | sing | 1.47Å | 1.42Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C07 | N06 | sing | 1.47Å | 1.41Å | |
| N06 | C05 | sing | 1.47Å | 1.41Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| N06 | H18 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 118.7° | 120.0° |
| C12 | C13 | C14 | 120.6° | 120.0° |
| C12 | C13 | H2 | 119.7° | 120.0° |
| C13 | C12 | H16 | 120.7° | 120.0° |
| C12 | C11 | C10 | 120.6° | 120.0° |
| C12 | C11 | H15 | 119.7° | 120.0° |
| C11 | C12 | H16 | 120.7° | 120.0° |
| C13 | C14 | F15 | 120.5° | 120.0° |
| C13 | C14 | C09 | 121.0° | 119.9° |
| C14 | C13 | H2 | 119.7° | 120.0° |
| C11 | C10 | C09 | 120.8° | 120.1° |
| C11 | C10 | H1 | 119.6° | 120.0° |
| C10 | C11 | H15 | 119.7° | 120.0° |
| F15 | C14 | C09 | 118.5° | 120.1° |
| C14 | C09 | C10 | 118.3° | 120.0° |
| C14 | C09 | C02 | 118.8° | 120.0° |
| C10 | C09 | C02 | 122.9° | 120.1° |
| C09 | C10 | H1 | 119.6° | 120.0° |
| C09 | C02 | C01 | 109.7° | 109.5° |
| C09 | C02 | N03 | 116.1° | 109.5° |
| C09 | C02 | H6 | 105.1° | 109.5° |
| C01 | C02 | N03 | 111.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.4° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.4° |
| C01 | C02 | H6 | 105.3° | 109.5° |
| C02 | N03 | C08 | 118.2° | 111.0° |
| C02 | N03 | C04 | 113.9° | 111.0° |
| N03 | C02 | H6 | 108.4° | 109.5° |
| N03 | C08 | C07 | 113.0° | 109.4° |
| C08 | N03 | C04 | 112.9° | 110.9° |
| N03 | C08 | H13 | 108.6° | 109.5° |
| N03 | C08 | H14 | 108.6° | 109.5° |
| C08 | C07 | N06 | 111.9° | 109.4° |
| C08 | C07 | H11 | 108.9° | 109.4° |
| C08 | C07 | H12 | 108.9° | 109.5° |
| C07 | C08 | H13 | 108.6° | 109.4° |
| C07 | C08 | H14 | 108.6° | 109.5° |
| N03 | C04 | C05 | 112.8° | 109.4° |
| N03 | C04 | H7 | 108.6° | 109.5° |
| N03 | C04 | H8 | 108.6° | 109.5° |
| C04 | C05 | N06 | 113.2° | 109.4° |
| C05 | C04 | H7 | 108.6° | 109.4° |
| C05 | C04 | H8 | 108.6° | 109.5° |
| C04 | C05 | H9 | 108.5° | 109.5° |
| C04 | C05 | H10 | 108.5° | 109.5° |
| C07 | N06 | C05 | 111.1° | 110.9° |
| N06 | C07 | H11 | 108.9° | 109.5° |
| N06 | C07 | H12 | 108.8° | 109.5° |
| C07 | N06 | H18 | 109.1° | 111.0° |
| N06 | C05 | H9 | 108.5° | 109.5° |
| N06 | C05 | H10 | 108.5° | 109.5° |
| C05 | N06 | H18 | 109.0° | 111.0° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.5° | 109.5° |
| H9 | C05 | H10 | 109.5° | 109.5° |
| H11 | C07 | H12 | 109.5° | 109.5° |
| H13 | C08 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H16 | 180.0° | 179.7° |
| C12 | C13 | C14 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C13 | C14 | F15 | 179.4° | 180.0° |
| C12 | C13 | C14 | C09 | 0.2° | 0.5° |
| C13 | C12 | C11 | H15 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.3° |
| C12 | C11 | C10 | H15 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.6° | 0.0° |
| C12 | C11 | C10 | H1 | 179.4° | 179.7° |
| C11 | C12 | C13 | H2 | 179.7° | 179.7° |
| C13 | C14 | F15 | C09 | 179.2° | 179.4° |
| C13 | C14 | C09 | C10 | 1.0° | 0.5° |
| C13 | C14 | C09 | C02 | 179.6° | 179.4° |
| C14 | C13 | C12 | H16 | 179.7° | 180.0° |
| C11 | C10 | C09 | C14 | 1.2° | 0.2° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C02 | 179.8° | 179.7° |
| C10 | C11 | C12 | H16 | 179.9° | 179.7° |
| F15 | C14 | C09 | C10 | 179.8° | 179.9° |
| F15 | C14 | C09 | C02 | 1.2° | 0.0° |
| F15 | C14 | C13 | H2 | 0.6° | 0.0° |
| C14 | C09 | C10 | C02 | 178.6° | 179.9° |
| C14 | C09 | C02 | C01 | 128.6° | 87.1° |
| C14 | C09 | C02 | N03 | 104.0° | 153.0° |
| C14 | C09 | C10 | H1 | 178.8° | 179.9° |
| C09 | C14 | C13 | H2 | 179.7° | 179.4° |
| C14 | C09 | C02 | H6 | 15.8° | 33.0° |
| C10 | C09 | C02 | C01 | 50.0° | 93.0° |
| C10 | C09 | C02 | N03 | 77.5° | 26.9° |
| C10 | C09 | C02 | H6 | 162.8° | 147.0° |
| C09 | C10 | C11 | H15 | 179.4° | 180.0° |
| C09 | C02 | C01 | N03 | 130.0° | 120.0° |
| C09 | C02 | C01 | H6 | 112.6° | 120.0° |
| C09 | C02 | N03 | H6 | 118.0° | 120.1° |
| C09 | C02 | N03 | C08 | 53.4° | 65.2° |
| C09 | C02 | N03 | C04 | 82.6° | 171.0° |
| C02 | C09 | C10 | H1 | 0.3° | 0.0° |
| C09 | C02 | C01 | H3 | 180.0° | 60.0° |
| C09 | C02 | C01 | H4 | 60.0° | 180.0° |
| C09 | C02 | C01 | H5 | 60.0° | 60.0° |
| C01 | C02 | N03 | H6 | 115.5° | 120.0° |
| C01 | C02 | N03 | C08 | 73.2° | 174.8° |
| C01 | C02 | N03 | C04 | 150.8° | 51.1° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | N03 | C08 | C04 | 136.4° | 123.9° |
| C02 | N03 | C08 | C07 | 174.6° | 176.9° |
| C02 | N03 | C04 | C05 | 173.9° | 176.8° |
| N03 | C02 | C01 | H3 | 50.0° | 60.0° |
| N03 | C02 | C01 | H4 | 170.0° | 60.0° |
| N03 | C02 | C01 | H5 | 70.0° | 180.0° |
| C02 | N03 | C04 | H7 | 65.6° | 56.9° |
| C02 | N03 | C04 | H8 | 53.4° | 63.2° |
| C02 | N03 | C08 | H13 | 54.1° | 63.2° |
| C02 | N03 | C08 | H14 | 64.9° | 56.9° |
| N03 | C08 | C07 | H13 | 120.5° | 120.0° |
| N03 | C08 | C07 | H14 | 120.5° | 120.0° |
| C08 | N03 | C04 | C05 | 47.8° | 59.3° |
| N03 | C08 | C07 | N06 | 52.8° | 58.4° |
| C08 | N03 | C02 | H6 | 171.4° | 54.9° |
| C08 | N03 | C04 | H7 | 72.7° | 179.2° |
| C08 | N03 | C04 | H8 | 168.2° | 60.7° |
| N03 | C08 | C07 | H11 | 67.6° | 61.6° |
| N03 | C08 | C07 | H12 | 173.1° | 178.4° |
| N03 | C08 | H13 | H14 | 118.4° | 120.1° |
| C07 | C08 | N03 | C04 | 49.0° | 59.3° |
| C08 | C07 | N06 | H11 | 120.4° | 119.9° |
| C08 | C07 | N06 | H12 | 120.4° | 120.0° |
| C08 | C07 | N06 | C05 | 55.0° | 59.3° |
| C08 | C07 | H11 | H12 | 118.9° | 120.0° |
| C07 | C08 | H13 | H14 | 118.4° | 120.0° |
| C08 | C07 | N06 | H18 | 175.2° | 176.8° |
| N03 | C04 | C05 | H7 | 120.5° | 119.9° |
| N03 | C04 | C05 | H8 | 120.5° | 120.0° |
| N03 | C04 | C05 | N06 | 51.0° | 58.4° |
| C04 | N03 | C02 | H6 | 35.3° | 68.9° |
| N03 | C04 | H7 | H8 | 118.5° | 120.1° |
| N03 | C04 | C05 | H9 | 171.6° | 178.4° |
| N03 | C04 | C05 | H10 | 69.5° | 61.5° |
| C04 | N03 | C08 | H13 | 169.5° | 60.6° |
| C04 | N03 | C08 | H14 | 71.5° | 179.3° |
| C04 | C05 | N06 | C07 | 54.5° | 59.3° |
| C04 | C05 | N06 | H9 | 120.5° | 120.0° |
| C04 | C05 | N06 | H10 | 120.5° | 120.0° |
| C05 | C04 | H7 | H8 | 118.5° | 120.0° |
| C04 | C05 | H9 | H10 | 118.3° | 120.1° |
| C04 | C05 | N06 | H18 | 174.8° | 176.8° |
| C07 | N06 | C05 | H18 | 120.3° | 123.9° |
| C07 | N06 | C05 | H9 | 175.1° | 179.3° |
| C07 | N06 | C05 | H10 | 66.0° | 60.6° |
| N06 | C07 | H11 | H12 | 118.9° | 120.1° |
| N06 | C07 | C08 | H13 | 173.3° | 61.6° |
| N06 | C07 | C08 | H14 | 67.7° | 178.4° |
| N06 | C05 | C04 | H7 | 69.5° | 178.3° |
| N06 | C05 | C04 | H8 | 171.5° | 61.6° |
| N06 | C05 | H9 | H10 | 118.3° | 120.0° |
| C05 | N06 | C07 | H11 | 65.4° | 60.6° |
| C05 | N06 | C07 | H12 | 175.3° | 179.3° |
| H1 | C10 | C11 | H15 | 0.6° | 0.3° |
| H2 | C13 | C12 | H16 | 0.3° | 0.0° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H3 | C01 | C02 | H6 | 67.4° | NaN° |
| H4 | C01 | C02 | H6 | 52.6° | 60.0° |
| H5 | C01 | C02 | H6 | 172.6° | 60.0° |
| H7 | C04 | C05 | H9 | 51.1° | 61.7° |
| H7 | C04 | C05 | H10 | 170.0° | 58.4° |
| H8 | C04 | C05 | H9 | 68.0° | 58.3° |
| H8 | C04 | C05 | H10 | 50.9° | 178.5° |
| H9 | C05 | N06 | H18 | 64.7° | 56.8° |
| H10 | C05 | N06 | H18 | 54.3° | 63.3° |
| H11 | C07 | C08 | H13 | 53.0° | 178.5° |
| H11 | C07 | C08 | H14 | 171.9° | 58.5° |
| H11 | C07 | N06 | H18 | 54.9° | 63.3° |
| H12 | C07 | C08 | H13 | 66.3° | 58.4° |
| H12 | C07 | C08 | H14 | 52.6° | 61.6° |
| H12 | C07 | N06 | H18 | 64.4° | 56.8° |
| H15 | C11 | C12 | H16 | 0.1° | 0.3° |
