I1Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F15 | C14 | sing | 1.35Å | 1.39Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| F12 | C11 | sing | 1.35Å | 1.39Å | |
| C14 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.55Å | |
| C08 | C09 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.42Å | Aromatic |
| C07 | N06 | sing | 1.46Å | 1.47Å | |
| O05 | C04 | doub | 1.21Å | 1.22Å | |
| C04 | N06 | sing | 1.35Å | 1.37Å | |
| C04 | C02 | sing | 1.49Å | 1.40Å | |
| C02 | O03 | doub | 1.21Å | 1.28Å | |
| C02 | O01 | sing | 1.35Å | 1.25Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| O01 | H3 | sing | 0.97Å | 0.95Å | |
| N06 | H4 | sing | 0.97Å | 1.00Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F15 | C14 | C13 | 115.4° | 120.0° |
| F15 | C14 | C08 | 115.9° | 120.0° |
| C14 | C13 | C11 | 113.0° | 120.0° |
| C13 | C14 | C08 | 128.7° | 120.0° |
| C14 | C13 | H2 | 123.5° | 120.1° |
| C13 | C11 | F12 | 115.6° | 120.1° |
| C13 | C11 | C10 | 125.9° | 120.0° |
| C11 | C13 | H2 | 123.5° | 120.0° |
| F12 | C11 | C10 | 118.6° | 120.0° |
| C14 | C08 | C07 | 122.8° | 120.0° |
| C14 | C08 | C09 | 113.6° | 120.1° |
| C11 | C10 | C09 | 115.7° | 120.0° |
| C11 | C10 | H1 | 122.1° | 120.0° |
| C07 | C08 | C09 | 123.6° | 120.0° |
| C08 | C07 | N06 | 113.6° | 109.5° |
| C08 | C07 | H5 | 108.4° | 109.4° |
| C08 | C07 | H6 | 108.4° | 109.4° |
| C08 | C09 | C10 | 123.1° | 120.0° |
| C08 | C09 | H7 | 118.4° | 120.0° |
| C09 | C10 | H1 | 122.1° | 120.0° |
| C10 | C09 | H7 | 118.4° | 120.0° |
| C07 | N06 | C04 | 125.2° | 120.0° |
| C07 | N06 | H4 | 117.4° | 120.0° |
| N06 | C07 | H5 | 108.5° | 109.5° |
| N06 | C07 | H6 | 108.4° | 109.4° |
| O05 | C04 | N06 | 123.0° | 120.0° |
| O05 | C04 | C02 | 116.9° | 120.0° |
| N06 | C04 | C02 | 119.8° | 120.0° |
| C04 | N06 | H4 | 117.4° | 120.0° |
| C04 | C02 | O03 | 109.9° | 120.0° |
| C04 | C02 | O01 | 114.4° | 120.0° |
| O03 | C02 | O01 | 135.6° | 120.0° |
| C02 | O01 | H3 | 109.5° | 117.0° |
| H5 | C07 | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F15 | C14 | C13 | C08 | 179.7° | 179.9° |
| F15 | C14 | C13 | C11 | 179.7° | 180.0° |
| F15 | C14 | C08 | C07 | 0.1° | 0.1° |
| F15 | C14 | C08 | C09 | 179.7° | 180.0° |
| F15 | C14 | C13 | H2 | 0.2° | 0.0° |
| C14 | C13 | C11 | H2 | 180.0° | 180.0° |
| C14 | C13 | C11 | F12 | 179.4° | 180.0° |
| C14 | C13 | C11 | C10 | 0.2° | 0.1° |
| C13 | C14 | C08 | C07 | 179.7° | 180.0° |
| C13 | C14 | C08 | C09 | 0.6° | 0.1° |
| C13 | C11 | F12 | C10 | 179.6° | 179.9° |
| C11 | C13 | C14 | C08 | 0.6° | 0.1° |
| C13 | C11 | C10 | C09 | 0.1° | 0.1° |
| C13 | C11 | C10 | H1 | 179.9° | 179.8° |
| F12 | C11 | C10 | C09 | 179.7° | 180.0° |
| F12 | C11 | C10 | H1 | 0.3° | 0.4° |
| F12 | C11 | C13 | H2 | 0.6° | 0.0° |
| C14 | C08 | C07 | C09 | 179.6° | 179.9° |
| C14 | C08 | C09 | C10 | 0.2° | 0.1° |
| C14 | C08 | C07 | N06 | 171.9° | 80.0° |
| C08 | C14 | C13 | H2 | 179.4° | 179.9° |
| C14 | C08 | C07 | H5 | 51.3° | 40.1° |
| C14 | C08 | C07 | H6 | 67.4° | 160.1° |
| C14 | C08 | C09 | H7 | 179.8° | 179.7° |
| C11 | C10 | C09 | C08 | 0.1° | 0.1° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C10 | C11 | C13 | H2 | 179.8° | 179.9° |
| C11 | C10 | C09 | H7 | 179.9° | 179.7° |
| C07 | C08 | C09 | C10 | 179.9° | 180.0° |
| C08 | C07 | N06 | H5 | 120.6° | 120.0° |
| C08 | C07 | N06 | H6 | 120.6° | 120.0° |
| C08 | C07 | N06 | C04 | 103.1° | 180.0° |
| C08 | C07 | N06 | H4 | 76.9° | 0.0° |
| C08 | C07 | H5 | H6 | 118.1° | 120.0° |
| C07 | C08 | C09 | H7 | 0.1° | 0.2° |
| C08 | C09 | C10 | H7 | 180.0° | 179.8° |
| C09 | C08 | C07 | N06 | 7.7° | 99.9° |
| C08 | C09 | C10 | H1 | 179.9° | 179.8° |
| C09 | C08 | C07 | H5 | 128.3° | 140.0° |
| C09 | C08 | C07 | H6 | 112.9° | 20.1° |
| C07 | N06 | C04 | O05 | 1.8° | 0.0° |
| C07 | N06 | C04 | H4 | 180.0° | 180.0° |
| C07 | N06 | C04 | C02 | 175.5° | 180.0° |
| N06 | C07 | H5 | H6 | 118.1° | 120.0° |
| O05 | C04 | N06 | C02 | 173.7° | 180.0° |
| O05 | C04 | C02 | O03 | 70.8° | 180.0° |
| O05 | C04 | C02 | O01 | 111.4° | 0.1° |
| O05 | C04 | N06 | H4 | 178.2° | 180.0° |
| N06 | C04 | C02 | O03 | 103.3° | 0.0° |
| N06 | C04 | C02 | O01 | 74.4° | 179.9° |
| C04 | N06 | C07 | H5 | 17.5° | 60.0° |
| C04 | N06 | C07 | H6 | 136.3° | 60.1° |
| C04 | C02 | O03 | O01 | 177.0° | 179.9° |
| C04 | C02 | O01 | H3 | 176.9° | 180.0° |
| C02 | C04 | N06 | H4 | 4.5° | 0.0° |
| O03 | C02 | O01 | H3 | 0.0° | 0.1° |
| H1 | C10 | C09 | H7 | 0.1° | 0.0° |
| H4 | N06 | C07 | H5 | 162.5° | 120.0° |
| H4 | N06 | C07 | H6 | 43.7° | 120.0° |
