R2O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | sing | 1.54Å | 1.49Å | |
| C10 | N11 | sing | 1.47Å | 1.45Å | |
| C09 | N08 | sing | 1.47Å | 1.45Å | |
| N11 | C07 | doub | 1.29Å | 1.47Å | |
| N08 | C07 | sing | 1.37Å | 1.47Å | |
| C07 | N06 | sing | 1.38Å | 1.44Å | |
| N06 | C05 | sing | 1.40Å | 1.45Å | |
| C12 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | F01 | sing | 1.35Å | 1.35Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| N06 | H7 | sing | 0.97Å | 1.00Å | |
| N08 | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | N11 | 106.4° | 104.0° |
| C10 | C09 | N08 | 109.0° | 103.3° |
| C09 | C10 | H1 | 110.2° | 110.5° |
| C10 | C09 | H5 | 109.6° | 110.7° |
| C09 | C10 | H10 | 110.2° | 110.5° |
| C10 | C09 | H11 | 109.6° | 110.7° |
| C10 | N11 | C07 | 109.2° | 110.1° |
| N11 | C10 | H1 | 110.3° | 110.5° |
| N11 | C10 | H10 | 110.2° | 110.5° |
| C09 | N08 | C07 | 107.7° | 108.4° |
| N08 | C09 | H5 | 109.6° | 110.7° |
| C09 | N08 | H8 | 126.2° | 125.8° |
| N08 | C09 | H11 | 109.6° | 110.6° |
| N11 | C07 | N08 | 107.8° | 114.3° |
| N11 | C07 | N06 | 124.4° | 122.9° |
| N08 | C07 | N06 | 127.8° | 122.9° |
| C07 | N08 | H8 | 126.2° | 125.8° |
| C07 | N06 | C05 | 125.0° | 120.0° |
| C07 | N06 | H7 | 117.5° | 120.0° |
| N06 | C05 | C12 | 123.3° | 120.0° |
| N06 | C05 | C04 | 116.8° | 120.0° |
| C05 | N06 | H7 | 117.5° | 120.0° |
| C05 | C12 | C13 | 119.9° | 119.9° |
| C12 | C05 | C04 | 119.9° | 119.9° |
| C05 | C12 | H2 | 120.0° | 120.1° |
| C12 | C13 | C02 | 119.2° | 120.0° |
| C13 | C12 | H2 | 120.1° | 120.0° |
| C12 | C13 | H6 | 120.4° | 120.0° |
| C05 | C04 | C03 | 121.0° | 119.9° |
| C05 | C04 | H4 | 119.5° | 120.0° |
| C13 | C02 | C03 | 121.4° | 120.1° |
| C13 | C02 | F01 | 120.8° | 119.9° |
| C02 | C13 | H6 | 120.4° | 120.0° |
| C04 | C03 | C02 | 118.7° | 120.1° |
| C04 | C03 | H3 | 120.7° | 120.0° |
| C03 | C04 | H4 | 119.5° | 120.0° |
| C03 | C02 | F01 | 117.8° | 120.0° |
| C02 | C03 | H3 | 120.7° | 119.9° |
| H1 | C10 | H10 | 109.5° | 110.6° |
| H5 | C09 | H11 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | N11 | H1 | 119.5° | 118.6° |
| C09 | C10 | N11 | H10 | 119.5° | 118.6° |
| C10 | C09 | N08 | H5 | 119.9° | 118.4° |
| C10 | C09 | N08 | H11 | 119.9° | 118.5° |
| C09 | C10 | N11 | C07 | 0.2° | 0.0° |
| C10 | C09 | N08 | C07 | 0.7° | 0.0° |
| C09 | C10 | H1 | H10 | 121.4° | 122.7° |
| C10 | C09 | H5 | H11 | 120.2° | 123.1° |
| C10 | C09 | N08 | H8 | 179.2° | 180.0° |
| N11 | C10 | C09 | N08 | 0.6° | 0.0° |
| C10 | N11 | C07 | N08 | 0.3° | 0.0° |
| C10 | N11 | C07 | N06 | 178.9° | 180.0° |
| N11 | C10 | H1 | H10 | 121.4° | 122.7° |
| N11 | C10 | C09 | H5 | 120.5° | 118.5° |
| N11 | C10 | C09 | H11 | 119.4° | 118.4° |
| C09 | N08 | C07 | N11 | 0.6° | 0.0° |
| C09 | N08 | C07 | H8 | 180.0° | 180.0° |
| C09 | N08 | C07 | N06 | 179.2° | 180.0° |
| N08 | C09 | C10 | H1 | 120.1° | 118.6° |
| N08 | C09 | H5 | H11 | 120.2° | 123.1° |
| N08 | C09 | C10 | H10 | 118.9° | 118.7° |
| N11 | C07 | N08 | N06 | 178.5° | 180.0° |
| N11 | C07 | N06 | C05 | 179.5° | 5.5° |
| C07 | N11 | C10 | H1 | 119.7° | 118.6° |
| N11 | C07 | N06 | H7 | 0.5° | 174.5° |
| N11 | C07 | N08 | H8 | 179.3° | 180.0° |
| C07 | N11 | C10 | H10 | 119.3° | 118.6° |
| N08 | C07 | N06 | C05 | 2.2° | 174.4° |
| C07 | N08 | C09 | H5 | 120.7° | 118.4° |
| N08 | C07 | N06 | H7 | 177.8° | 5.6° |
| C07 | N08 | C09 | H11 | 119.2° | 118.5° |
| C07 | N06 | C05 | H7 | 180.0° | 180.0° |
| C07 | N06 | C05 | C12 | 17.7° | 31.8° |
| C07 | N06 | C05 | C04 | 161.5° | 148.2° |
| N06 | C07 | N08 | H8 | 0.8° | 0.0° |
| N06 | C05 | C12 | C04 | 179.2° | 180.0° |
| N06 | C05 | C12 | C13 | 179.7° | 180.0° |
| N06 | C05 | C04 | C03 | 179.9° | 180.0° |
| N06 | C05 | C12 | H2 | 0.3° | 0.3° |
| N06 | C05 | C04 | H4 | 0.1° | 0.0° |
| C05 | C12 | C13 | H2 | 180.0° | 179.7° |
| C05 | C12 | C13 | C02 | 0.1° | 0.0° |
| C12 | C05 | C04 | C03 | 0.7° | 0.0° |
| C12 | C05 | C04 | H4 | 179.3° | 180.0° |
| C05 | C12 | C13 | H6 | 179.9° | 180.0° |
| C12 | C05 | N06 | H7 | 162.3° | 148.2° |
| C13 | C12 | C05 | C04 | 0.5° | 0.0° |
| C12 | C13 | C02 | H6 | 180.0° | 180.0° |
| C12 | C13 | C02 | C03 | 0.2° | 0.0° |
| C12 | C13 | C02 | F01 | 179.6° | 179.9° |
| C05 | C04 | C03 | H4 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C04 | C05 | C12 | H2 | 179.5° | 179.7° |
| C05 | C04 | C03 | H3 | 179.6° | 179.9° |
| C04 | C05 | N06 | H7 | 18.6° | 31.8° |
| C13 | C02 | C03 | C04 | 0.0° | 0.0° |
| C13 | C02 | C03 | F01 | 179.8° | 179.9° |
| C02 | C13 | C12 | H2 | 179.9° | 179.7° |
| C13 | C02 | C03 | H3 | 180.0° | 179.9° |
| C04 | C03 | C02 | H3 | 180.0° | 180.0° |
| C04 | C03 | C02 | F01 | 179.8° | 180.0° |
| C02 | C03 | C04 | H4 | 179.6° | 180.0° |
| C03 | C02 | C13 | H6 | 179.8° | 180.0° |
| F01 | C02 | C03 | H3 | 0.2° | 0.0° |
| F01 | C02 | C13 | H6 | 0.4° | 0.1° |
| H1 | C10 | C09 | H5 | 120.0° | 122.9° |
| H1 | C10 | C09 | H11 | 0.2° | 0.2° |
| H2 | C12 | C13 | H6 | 0.1° | 0.3° |
| H3 | C03 | C04 | H4 | 0.4° | 0.0° |
| H5 | C09 | N08 | H8 | 59.3° | 61.5° |
| H5 | C09 | C10 | H10 | 1.0° | 0.2° |
| H8 | N08 | C09 | H11 | 60.8° | 61.5° |
| H10 | C10 | C09 | H11 | 121.1° | 122.9° |
