YXY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| N01 | C02 | sing | 1.35Å | 1.45Å | |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| O03 | C02 | doub | 1.21Å | 1.18Å | |
| C02 | C04 | sing | 1.51Å | 1.52Å | |
| F09 | C07 | sing | 1.40Å | 1.37Å | |
| C07 | C10 | sing | 1.53Å | 1.53Å | |
| C07 | F08 | sing | 1.40Å | 1.38Å | |
| C04 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| N01 | H3 | sing | 0.97Å | 1.00Å | |
| N01 | H4 | sing | 0.97Å | 1.00Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C06 | C07 | 114.8° | 109.5° |
| C06 | C05 | C04 | 117.7° | 109.4° |
| C06 | C05 | H6 | 107.4° | 109.5° |
| C06 | C05 | H7 | 107.4° | 109.4° |
| C05 | C06 | H8 | 108.1° | 109.5° |
| C05 | C06 | H9 | 108.1° | 109.4° |
| C06 | C07 | F09 | 107.3° | 109.4° |
| C06 | C07 | C10 | 110.5° | 109.5° |
| C06 | C07 | F08 | 111.7° | 109.4° |
| C07 | C06 | H8 | 108.1° | 109.5° |
| C07 | C06 | H9 | 108.1° | 109.5° |
| N01 | C02 | O03 | 119.9° | 120.0° |
| N01 | C02 | C04 | 120.3° | 120.0° |
| C02 | N01 | H3 | 120.0° | 120.0° |
| C02 | N01 | H4 | 120.0° | 120.0° |
| C05 | C04 | C02 | 112.0° | 109.4° |
| C05 | C04 | C11 | 119.0° | 109.5° |
| C05 | C04 | H5 | 104.3° | 109.5° |
| C04 | C05 | H6 | 107.4° | 109.5° |
| C04 | C05 | H7 | 107.4° | 109.5° |
| O03 | C02 | C04 | 119.8° | 120.1° |
| C02 | C04 | C11 | 111.2° | 109.4° |
| C02 | C04 | H5 | 104.4° | 109.5° |
| F09 | C07 | C10 | 109.5° | 109.5° |
| F09 | C07 | F08 | 109.7° | 109.5° |
| C10 | C07 | F08 | 108.0° | 109.5° |
| C07 | C10 | C11 | 111.7° | 109.4° |
| C07 | C10 | H1 | 108.9° | 109.4° |
| C07 | C10 | H2 | 108.9° | 109.5° |
| C04 | C11 | C10 | 116.1° | 109.5° |
| C11 | C04 | H5 | 104.3° | 109.5° |
| C04 | C11 | H10 | 107.8° | 109.5° |
| C04 | C11 | H11 | 107.8° | 109.5° |
| C11 | C10 | H1 | 108.9° | 109.5° |
| C11 | C10 | H2 | 108.9° | 109.5° |
| C10 | C11 | H10 | 107.8° | 109.4° |
| C10 | C11 | H11 | 107.8° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | N01 | H4 | 119.9° | 120.0° |
| H6 | C05 | H7 | 109.5° | 109.5° |
| H8 | C06 | H9 | 109.5° | 109.4° |
| H10 | C11 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C06 | C07 | H8 | 120.8° | 120.0° |
| C05 | C06 | C07 | H9 | 120.8° | 120.0° |
| C06 | C05 | C04 | H6 | 121.1° | 120.0° |
| C06 | C05 | C04 | H7 | 121.2° | 119.9° |
| C06 | C05 | C04 | C02 | 120.4° | 180.0° |
| C05 | C06 | C07 | F09 | 172.5° | 60.0° |
| C05 | C06 | C07 | C10 | 53.2° | 60.0° |
| C05 | C06 | C07 | F08 | 67.2° | 180.0° |
| C06 | C05 | C04 | C11 | 11.6° | 60.0° |
| C06 | C05 | C04 | H5 | 127.2° | 60.0° |
| C06 | C05 | H6 | H7 | 116.3° | 120.0° |
| C05 | C06 | H8 | H9 | 117.5° | 119.9° |
| C07 | C06 | C05 | C04 | 28.6° | 60.0° |
| C06 | C07 | F09 | C10 | 120.0° | 120.0° |
| C06 | C07 | F09 | F08 | 121.6° | 120.0° |
| C06 | C07 | C10 | F08 | 122.5° | 120.0° |
| C06 | C07 | C10 | C11 | 60.9° | 60.0° |
| C06 | C07 | C10 | H1 | 178.8° | 60.0° |
| C06 | C07 | C10 | H2 | 59.5° | 180.0° |
| C07 | C06 | C05 | H6 | 149.8° | 180.0° |
| C07 | C06 | C05 | H7 | 92.6° | 59.9° |
| C07 | C06 | H8 | H9 | 117.6° | 120.0° |
| N01 | C02 | C04 | C05 | 89.3° | 60.0° |
| N01 | C02 | O03 | C04 | 179.1° | 180.0° |
| N01 | C02 | C04 | C11 | 46.5° | 180.0° |
| C02 | N01 | H3 | H4 | 180.0° | 180.0° |
| N01 | C02 | C04 | H5 | 158.4° | 60.0° |
| C05 | C04 | C02 | O03 | 91.6° | 120.0° |
| C05 | C04 | C02 | C11 | 135.9° | 120.0° |
| C05 | C04 | C02 | H5 | 112.3° | 120.0° |
| C05 | C04 | C11 | H5 | 115.6° | 120.0° |
| C05 | C04 | C11 | C10 | 19.7° | 60.0° |
| C04 | C05 | H6 | H7 | 116.3° | 120.1° |
| C04 | C05 | C06 | H8 | 149.4° | 60.1° |
| C04 | C05 | C06 | H9 | 92.2° | 180.0° |
| C05 | C04 | C11 | H10 | 140.6° | 180.0° |
| C05 | C04 | C11 | H11 | 101.3° | 60.0° |
| O03 | C02 | C04 | C11 | 132.6° | 0.0° |
| O03 | C02 | N01 | H3 | 0.0° | 180.0° |
| O03 | C02 | N01 | H4 | 180.0° | 0.0° |
| O03 | C02 | C04 | H5 | 20.7° | 120.0° |
| C02 | C04 | C11 | H5 | 112.0° | 120.0° |
| C02 | C04 | C11 | C10 | 112.7° | 180.0° |
| C04 | C02 | N01 | H3 | 179.1° | 0.0° |
| C04 | C02 | N01 | H4 | 0.9° | 180.0° |
| C02 | C04 | C05 | H6 | 0.7° | 60.1° |
| C02 | C04 | C05 | H7 | 118.4° | 60.1° |
| C02 | C04 | C11 | H10 | 8.2° | 60.0° |
| C02 | C04 | C11 | H11 | 126.3° | 60.0° |
| F09 | C07 | C10 | F08 | 119.5° | 120.1° |
| F09 | C07 | C10 | C11 | 178.9° | 60.0° |
| F09 | C07 | C10 | H1 | 60.8° | 180.0° |
| F09 | C07 | C10 | H2 | 58.5° | 60.0° |
| F09 | C07 | C06 | H8 | 66.7° | 180.0° |
| F09 | C07 | C06 | H9 | 51.7° | 60.0° |
| C07 | C10 | C11 | C04 | 44.2° | 60.0° |
| C07 | C10 | C11 | H1 | 120.3° | 119.9° |
| C07 | C10 | C11 | H2 | 120.3° | 120.0° |
| C07 | C10 | H1 | H2 | 119.0° | 120.0° |
| C10 | C07 | C06 | H8 | 174.0° | 60.0° |
| C10 | C07 | C06 | H9 | 67.6° | 180.0° |
| C07 | C10 | C11 | H10 | 165.2° | 180.0° |
| C07 | C10 | C11 | H11 | 76.7° | 60.1° |
| F08 | C07 | C10 | C11 | 61.7° | 179.9° |
| F08 | C07 | C10 | H1 | 58.7° | 60.0° |
| F08 | C07 | C10 | H2 | 178.0° | 60.0° |
| F08 | C07 | C06 | H8 | 53.6° | 59.9° |
| F08 | C07 | C06 | H9 | 172.1° | 60.0° |
| C04 | C11 | C10 | H10 | 120.9° | 120.0° |
| C04 | C11 | C10 | H11 | 121.0° | 120.1° |
| C04 | C11 | C10 | H1 | 164.6° | 59.9° |
| C04 | C11 | C10 | H2 | 76.1° | 180.0° |
| C11 | C04 | C05 | H6 | 132.8° | 180.0° |
| C11 | C04 | C05 | H7 | 109.5° | 59.9° |
| C04 | C11 | H10 | H11 | 117.0° | 120.1° |
| C11 | C10 | H1 | H2 | 119.0° | 120.1° |
| C10 | C11 | C04 | H5 | 135.3° | 60.0° |
| C10 | C11 | H10 | H11 | 117.0° | 119.9° |
| H1 | C10 | C11 | H10 | 74.5° | 60.1° |
| H1 | C10 | C11 | H11 | 43.6° | 180.0° |
| H2 | C10 | C11 | H10 | 44.9° | 60.0° |
| H2 | C10 | C11 | H11 | 163.0° | 59.9° |
| H5 | C04 | C05 | H6 | 111.6° | 60.0° |
| H5 | C04 | C05 | H7 | 6.1° | 179.9° |
| H5 | C04 | C11 | H10 | 103.8° | 60.0° |
| H5 | C04 | C11 | H11 | 14.3° | 180.0° |
| H6 | C05 | C06 | H8 | 89.4° | 59.9° |
| H6 | C05 | C06 | H9 | 29.0° | 60.0° |
| H7 | C05 | C06 | H8 | 28.2° | 180.0° |
| H7 | C05 | C06 | H9 | 146.6° | 60.1° |
