YXO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.40Å | 1.47Å | |
| C02 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.41Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.47Å | 1.43Å | Aromatic |
| C09 | C05 | doub | 1.41Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.34Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C05 | N06 | sing | 1.38Å | 1.36Å | Aromatic |
| C07 | N06 | sing | 1.37Å | 1.35Å | Aromatic |
| N06 | C11 | sing | 1.47Å | 1.45Å | |
| C11 | F13 | sing | 1.40Å | 1.37Å | |
| C11 | F12 | sing | 1.40Å | 1.37Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N01 | H2 | sing | 0.97Å | 1.00Å | |
| N01 | H3 | sing | 0.97Å | 1.00Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C10 | 120.0° | 119.9° |
| N01 | C02 | C03 | 120.6° | 119.9° |
| C02 | N01 | H2 | 109.5° | 120.0° |
| C02 | N01 | H3 | 109.5° | 120.0° |
| C10 | C02 | C03 | 119.4° | 120.2° |
| C02 | C10 | C09 | 120.1° | 119.6° |
| C02 | C10 | H1 | 120.0° | 120.3° |
| C02 | C03 | C04 | 120.4° | 120.6° |
| C02 | C03 | H4 | 119.8° | 119.7° |
| C10 | C09 | C08 | 132.6° | 133.9° |
| C10 | C09 | C05 | 120.6° | 120.0° |
| C09 | C10 | H1 | 120.0° | 120.2° |
| C03 | C04 | C05 | 120.1° | 120.0° |
| C04 | C03 | H4 | 119.8° | 119.7° |
| C03 | C04 | H5 | 119.9° | 120.0° |
| C08 | C09 | C05 | 106.8° | 106.1° |
| C09 | C08 | C07 | 106.2° | 107.0° |
| C09 | C08 | H7 | 126.9° | 126.5° |
| C09 | C05 | C04 | 119.3° | 119.6° |
| C09 | C05 | N06 | 108.4° | 107.1° |
| C08 | C07 | N06 | 109.0° | 109.9° |
| C08 | C07 | H6 | 125.5° | 125.0° |
| C07 | C08 | H7 | 126.9° | 126.5° |
| C04 | C05 | N06 | 132.3° | 133.4° |
| C05 | C04 | H5 | 119.9° | 120.0° |
| C05 | N06 | C07 | 109.6° | 109.9° |
| C05 | N06 | C11 | 126.5° | 125.1° |
| C07 | N06 | C11 | 123.7° | 125.0° |
| N06 | C07 | H6 | 125.5° | 125.1° |
| N06 | C11 | F13 | 115.8° | 109.5° |
| N06 | C11 | F12 | 113.6° | 109.4° |
| N06 | C11 | H8 | 104.2° | 109.5° |
| F13 | C11 | F12 | 112.0° | 109.5° |
| F13 | C11 | H8 | 105.0° | 109.5° |
| F12 | C11 | H8 | 105.0° | 109.5° |
| H2 | N01 | H3 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C10 | C03 | 178.4° | 180.0° |
| N01 | C02 | C10 | C09 | 179.5° | 180.0° |
| N01 | C02 | C03 | C04 | 179.4° | 180.0° |
| N01 | C02 | C10 | H1 | 0.5° | 0.3° |
| C02 | N01 | H2 | H3 | 120.0° | 179.9° |
| N01 | C02 | C03 | H4 | 0.6° | 0.1° |
| C02 | C10 | C09 | H1 | 180.0° | 179.7° |
| C10 | C02 | C03 | C04 | 2.3° | 0.0° |
| C02 | C10 | C09 | C08 | 179.7° | 179.9° |
| C02 | C10 | C09 | C05 | 0.2° | 0.0° |
| C10 | C02 | N01 | H2 | 180.0° | 0.1° |
| C10 | C02 | N01 | H3 | 60.0° | 180.0° |
| C10 | C02 | C03 | H4 | 177.7° | 180.0° |
| C03 | C02 | C10 | C09 | 1.1° | 0.0° |
| C02 | C03 | C04 | H4 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 2.1° | 0.0° |
| C03 | C02 | C10 | H1 | 178.8° | 179.7° |
| C03 | C02 | N01 | H2 | 1.7° | 179.9° |
| C03 | C02 | N01 | H3 | 121.7° | 0.0° |
| C02 | C03 | C04 | H5 | 177.9° | 179.9° |
| C10 | C09 | C08 | C05 | 179.6° | 179.9° |
| C10 | C09 | C08 | C07 | 179.8° | 179.9° |
| C10 | C09 | C05 | C04 | 0.4° | 0.0° |
| C10 | C09 | C05 | N06 | 179.1° | 179.9° |
| C10 | C09 | C08 | H7 | 0.2° | 0.1° |
| C03 | C04 | C05 | C09 | 0.7° | 0.0° |
| C03 | C04 | C05 | H5 | 180.0° | 179.9° |
| C03 | C04 | C05 | N06 | 177.6° | 179.9° |
| C09 | C08 | C07 | H7 | 180.0° | 180.0° |
| C08 | C09 | C05 | C04 | 180.0° | 179.9° |
| C08 | C09 | C05 | N06 | 1.3° | 0.0° |
| C09 | C08 | C07 | N06 | 1.0° | 0.0° |
| C08 | C09 | C10 | H1 | 0.3° | 0.4° |
| C09 | C08 | C07 | H6 | 179.0° | 180.0° |
| C05 | C09 | C08 | C07 | 0.2° | 0.0° |
| C09 | C05 | C04 | N06 | 178.4° | 179.9° |
| C09 | C05 | N06 | C07 | 1.9° | 0.0° |
| C09 | C05 | N06 | C11 | 177.0° | 180.0° |
| C05 | C09 | C10 | H1 | 179.8° | 179.7° |
| C09 | C05 | C04 | H5 | 179.3° | 180.0° |
| C05 | C09 | C08 | H7 | 179.8° | 180.0° |
| C08 | C07 | N06 | C05 | 1.8° | 0.0° |
| C08 | C07 | N06 | H6 | 180.0° | 179.9° |
| C08 | C07 | N06 | C11 | 177.1° | 179.9° |
| C04 | C05 | N06 | C07 | 179.6° | 180.0° |
| C04 | C05 | N06 | C11 | 4.5° | 0.0° |
| C05 | C04 | C03 | H4 | 177.9° | 180.0° |
| C05 | N06 | C07 | C11 | 175.2° | 180.0° |
| C05 | N06 | C11 | F13 | 45.8° | 150.0° |
| C05 | N06 | C11 | F12 | 177.4° | 30.0° |
| N06 | C05 | C04 | H5 | 2.4° | 0.0° |
| C05 | N06 | C07 | H6 | 178.2° | 180.0° |
| C05 | N06 | C11 | H8 | 69.0° | 90.0° |
| C07 | N06 | C11 | F13 | 139.8° | 30.0° |
| C07 | N06 | C11 | F12 | 8.2° | 150.0° |
| N06 | C07 | C08 | H7 | 179.0° | 180.0° |
| C07 | N06 | C11 | H8 | 105.4° | 90.0° |
| N06 | C11 | F13 | F12 | 132.4° | 120.0° |
| N06 | C11 | F13 | H8 | 114.3° | 120.0° |
| N06 | C11 | F12 | H8 | 113.2° | 120.0° |
| C11 | N06 | C07 | H6 | 3.0° | 0.0° |
| F13 | C11 | F12 | H8 | 113.4° | 120.0° |
| H4 | C03 | C04 | H5 | 2.0° | 0.0° |
| H6 | C07 | C08 | H7 | 1.0° | 0.1° |
