IJY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.43Å | 1.42Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| N04 | C03 | doub | 1.29Å | 1.29Å | Aromatic |
| C05 | N04 | sing | 1.32Å | 1.32Å | Aromatic |
| O07 | C06 | sing | 1.43Å | 1.45Å | |
| C08 | C06 | sing | 1.54Å | 1.58Å | |
| N09 | C08 | sing | 1.49Å | 1.56Å | |
| C10 | N09 | sing | 1.49Å | 1.33Å | |
| N12 | C11 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | N12 | sing | 1.35Å | 1.31Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| F19 | C18 | sing | 1.40Å | 1.32Å | |
| F20 | C18 | sing | 1.40Å | 1.39Å | |
| F21 | C18 | sing | 1.40Å | 1.39Å | |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C22 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.48Å | 1.41Å | |
| N24 | C13 | doub | 1.31Å | 1.31Å | Aromatic |
| O25 | N24 | sing | 1.21Å | 1.36Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.49Å | |
| C26 | C10 | sing | 1.54Å | 1.66Å | |
| C06 | C05 | sing | 1.51Å | 1.61Å | |
| C27 | C05 | doub | 1.34Å | 1.40Å | Aromatic |
| S28 | C27 | sing | 1.76Å | 1.72Å | Aromatic |
| C03 | S28 | sing | 1.71Å | 1.74Å | Aromatic |
| C06 | C26 | sing | 1.54Å | 1.34Å | |
| C11 | O25 | sing | 1.34Å | 1.32Å | Aromatic |
| C14 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N09 | H1 | sing | 1.01Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O07 | H071 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 105.4° | 109.5° |
| O01 | C02 | H022 | 110.5° | 109.5° |
| O01 | C02 | H021 | 110.5° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C02 | C03 | N04 | 125.1° | 124.9° |
| C02 | C03 | S28 | 127.0° | 124.9° |
| C03 | C02 | H022 | 110.5° | 109.5° |
| C03 | C02 | H021 | 110.5° | 109.5° |
| C03 | N04 | C05 | 117.2° | 117.1° |
| N04 | C03 | S28 | 107.9° | 110.2° |
| N04 | C05 | C06 | 119.9° | 122.7° |
| N04 | C05 | C27 | 116.0° | 114.5° |
| O07 | C06 | C08 | 109.4° | 110.4° |
| O07 | C06 | C05 | 107.9° | 110.3° |
| O07 | C06 | C26 | 109.3° | 110.3° |
| C06 | O07 | H071 | 109.5° | 114.0° |
| C06 | C08 | N09 | 104.4° | 104.6° |
| C08 | C06 | C05 | 110.3° | 110.3° |
| C08 | C06 | C26 | 107.5° | 105.1° |
| C06 | C08 | H082 | 110.7° | 110.4° |
| C06 | C08 | H081 | 110.7° | 110.4° |
| C08 | N09 | C10 | 105.1° | 104.2° |
| N09 | C08 | H082 | 110.7° | 110.4° |
| N09 | C08 | H081 | 110.7° | 110.5° |
| C08 | N09 | H1 | 110.5° | 111.0° |
| N09 | C10 | C11 | 117.2° | 110.4° |
| N09 | C10 | C26 | 107.1° | 104.6° |
| N09 | C10 | H101 | 110.0° | 110.4° |
| C10 | N09 | H1 | 110.6° | 111.0° |
| C11 | N12 | C13 | 107.8° | 105.6° |
| N12 | C11 | C10 | 130.9° | 126.4° |
| N12 | C11 | O25 | 107.7° | 107.1° |
| N12 | C13 | C14 | 125.9° | 126.5° |
| N12 | C13 | N24 | 110.2° | 107.2° |
| C14 | C15 | C16 | 119.5° | 119.8° |
| C15 | C14 | C13 | 119.0° | 120.1° |
| C15 | C14 | C23 | 121.3° | 119.8° |
| C14 | C15 | H151 | 120.2° | 120.1° |
| C15 | C16 | C17 | 119.1° | 120.1° |
| C16 | C15 | H151 | 120.2° | 120.1° |
| C15 | C16 | H161 | 120.5° | 119.9° |
| C16 | C17 | C18 | 121.0° | 119.9° |
| C16 | C17 | C22 | 121.0° | 120.3° |
| C17 | C16 | H161 | 120.4° | 120.0° |
| F19 | C18 | F20 | 109.9° | 109.5° |
| F19 | C18 | F21 | 110.7° | 109.4° |
| F19 | C18 | C17 | 111.1° | 109.5° |
| F20 | C18 | F21 | 108.2° | 109.5° |
| F20 | C18 | C17 | 108.8° | 109.5° |
| F21 | C18 | C17 | 108.2° | 109.5° |
| C18 | C17 | C22 | 118.0° | 119.9° |
| C17 | C22 | C23 | 120.1° | 120.2° |
| C17 | C22 | H221 | 119.9° | 120.0° |
| C22 | C23 | C14 | 119.0° | 119.8° |
| C23 | C22 | H221 | 120.0° | 119.9° |
| C22 | C23 | H231 | 120.5° | 120.1° |
| C14 | C13 | N24 | 123.9° | 126.4° |
| C13 | C14 | C23 | 119.7° | 120.1° |
| C13 | N24 | O25 | 106.0° | 110.1° |
| N24 | O25 | C11 | 108.2° | 110.0° |
| C11 | C10 | C26 | 108.2° | 110.5° |
| C10 | C11 | O25 | 121.3° | 126.5° |
| C11 | C10 | H101 | 107.7° | 110.4° |
| C10 | C26 | C06 | 106.8° | 105.1° |
| C26 | C10 | H101 | 105.9° | 110.4° |
| C10 | C26 | H262 | 110.1° | 110.4° |
| C10 | C26 | H261 | 110.1° | 110.4° |
| C06 | C05 | C27 | 124.0° | 122.8° |
| C05 | C06 | C26 | 112.4° | 110.3° |
| C05 | C27 | S28 | 104.9° | 107.9° |
| C05 | C27 | H271 | 127.6° | 126.1° |
| C27 | S28 | C03 | 94.0° | 90.3° |
| S28 | C27 | H271 | 127.5° | 126.1° |
| C06 | C26 | H262 | 110.1° | 110.3° |
| C06 | C26 | H261 | 110.1° | 110.3° |
| C14 | C23 | H231 | 120.5° | 120.1° |
| H022 | C02 | H021 | 109.5° | 109.4° |
| H082 | C08 | H081 | 109.4° | 110.4° |
| H262 | C26 | H261 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H022 | 119.4° | 120.0° |
| O01 | C02 | C03 | H021 | 119.3° | 120.0° |
| O01 | C02 | C03 | N04 | 84.3° | 90.3° |
| O01 | C02 | C03 | S28 | 94.5° | 90.0° |
| O01 | C02 | H022 | H021 | 121.8° | 120.0° |
| C02 | C03 | N04 | S28 | 179.0° | 179.7° |
| C02 | C03 | N04 | C05 | 179.3° | 180.0° |
| C02 | C03 | S28 | C27 | 179.3° | 180.0° |
| C03 | C02 | H022 | H021 | 121.9° | 120.0° |
| C03 | C02 | O01 | H011 | 180.0° | 180.0° |
| C03 | N04 | C05 | C06 | 179.4° | 180.0° |
| C03 | N04 | C05 | C27 | 0.2° | 0.1° |
| N04 | C03 | S28 | C27 | 0.3° | 0.2° |
| N04 | C03 | C02 | H022 | 35.0° | 149.7° |
| N04 | C03 | C02 | H021 | 156.3° | 29.8° |
| N04 | C05 | C06 | O07 | 63.9° | 177.9° |
| N04 | C05 | C06 | C08 | 176.6° | 55.7° |
| N04 | C05 | C06 | C27 | 179.2° | 179.9° |
| N04 | C05 | C27 | S28 | 0.0° | 0.1° |
| C05 | N04 | C03 | S28 | 0.3° | 0.2° |
| N04 | C05 | C06 | C26 | 56.7° | 60.0° |
| N04 | C05 | C27 | H271 | 180.0° | 179.9° |
| O07 | C06 | C08 | C05 | 118.5° | 122.1° |
| O07 | C06 | C08 | C26 | 118.6° | 118.9° |
| O07 | C06 | C08 | N09 | 134.2° | 95.1° |
| O07 | C06 | C26 | C10 | 117.7° | 119.0° |
| O07 | C06 | C05 | C26 | 120.6° | 122.1° |
| O07 | C06 | C05 | C27 | 115.3° | 2.0° |
| O07 | C06 | C08 | H082 | 106.6° | 146.2° |
| O07 | C06 | C08 | H081 | 15.0° | 23.8° |
| O07 | C06 | C26 | H262 | 122.7° | 122.1° |
| O07 | C06 | C26 | H261 | 1.9° | 0.1° |
| C06 | C08 | N09 | H082 | 119.2° | 118.8° |
| C06 | C08 | N09 | H081 | 119.2° | 118.8° |
| C06 | C08 | N09 | C10 | 28.9° | 39.5° |
| C08 | C06 | C26 | C10 | 1.0° | 0.0° |
| C08 | C06 | C05 | C26 | 120.0° | 115.7° |
| C08 | C06 | C05 | C27 | 4.2° | 124.2° |
| C06 | C08 | H082 | H081 | 122.3° | 122.4° |
| C08 | C06 | C26 | H262 | 118.6° | 119.0° |
| C08 | C06 | C26 | H261 | 120.5° | 118.9° |
| C06 | C08 | N09 | H1 | 90.4° | 159.0° |
| C08 | C06 | O07 | H071 | 180.0° | 62.9° |
| C08 | N09 | C10 | H1 | 119.3° | 119.5° |
| C08 | N09 | C10 | C11 | 92.5° | 158.4° |
| C08 | N09 | C10 | C26 | 29.3° | 39.5° |
| N09 | C08 | C06 | C05 | 107.3° | 142.8° |
| N09 | C08 | C06 | C26 | 15.6° | 23.9° |
| C08 | N09 | C10 | H101 | 144.0° | 79.3° |
| N09 | C08 | H082 | H081 | 122.3° | 122.5° |
| N09 | C10 | C11 | N12 | 162.5° | 136.4° |
| N09 | C10 | C11 | C26 | 121.2° | 115.2° |
| N09 | C10 | C11 | H101 | 124.7° | 122.4° |
| N09 | C10 | C26 | H101 | 117.4° | 118.8° |
| N09 | C10 | C26 | C06 | 20.5° | 23.9° |
| N09 | C10 | C11 | O25 | 19.9° | 43.5° |
| C10 | N09 | C08 | H082 | 148.1° | 79.3° |
| C10 | N09 | C08 | H081 | 90.3° | 158.3° |
| N09 | C10 | C26 | H262 | 99.1° | 142.8° |
| N09 | C10 | C26 | H261 | 140.1° | 95.0° |
| C11 | N12 | C13 | C14 | 179.4° | 180.0° |
| C11 | N12 | C13 | N24 | 1.1° | 0.0° |
| N12 | C11 | O25 | N24 | 0.8° | 0.0° |
| N12 | C11 | C10 | O25 | 177.5° | 179.9° |
| N12 | C11 | C10 | C26 | 41.3° | 108.3° |
| N12 | C11 | C10 | H101 | 72.8° | 14.1° |
| N12 | C13 | C14 | C15 | 141.6° | 0.2° |
| N12 | C13 | C14 | N24 | 178.1° | 180.0° |
| N12 | C13 | N24 | O25 | 0.6° | 0.0° |
| C13 | N12 | C11 | C10 | 178.9° | 180.0° |
| C13 | N12 | C11 | O25 | 1.2° | 0.0° |
| N12 | C13 | C14 | C23 | 36.7° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.3° | 0.1° |
| C15 | C14 | C23 | C22 | 0.9° | 0.5° |
| C15 | C14 | C13 | C23 | 178.3° | 179.8° |
| C15 | C14 | C13 | N24 | 36.5° | 179.7° |
| C14 | C15 | C16 | H161 | 179.7° | 180.0° |
| C15 | C14 | C23 | H231 | 179.1° | 179.7° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 179.9° | 180.0° |
| C15 | C16 | C17 | C22 | 0.0° | 0.1° |
| C16 | C15 | C14 | C13 | 179.0° | 180.0° |
| C16 | C15 | C14 | C23 | 0.7° | 0.2° |
| C16 | C17 | C18 | F19 | 11.6° | 90.0° |
| C16 | C17 | C18 | F20 | 109.5° | 150.0° |
| C16 | C17 | C18 | F21 | 133.2° | 30.0° |
| C16 | C17 | C18 | C22 | 179.9° | 179.9° |
| C16 | C17 | C22 | C23 | 0.2° | 0.2° |
| C17 | C16 | C15 | H151 | 179.7° | 180.0° |
| C16 | C17 | C22 | H221 | 179.9° | 180.0° |
| F19 | C18 | F20 | F21 | 120.9° | 120.0° |
| F19 | C18 | F20 | C17 | 121.8° | 120.0° |
| F19 | C18 | F21 | C17 | 121.9° | 120.0° |
| F19 | C18 | C17 | C22 | 168.5° | 89.9° |
| F20 | C18 | F21 | C17 | 117.7° | 120.0° |
| F20 | C18 | C17 | C22 | 70.4° | 30.0° |
| F21 | C18 | C17 | C22 | 46.9° | 150.1° |
| C18 | C17 | C22 | C23 | 179.8° | 179.7° |
| C18 | C17 | C16 | H161 | 0.1° | 0.1° |
| C18 | C17 | C22 | H221 | 0.2° | 0.1° |
| C17 | C22 | C23 | H221 | 180.0° | 179.8° |
| C17 | C22 | C23 | C14 | 0.6° | 0.5° |
| C22 | C17 | C16 | H161 | 180.0° | 180.0° |
| C17 | C22 | C23 | H231 | 179.4° | 179.7° |
| C22 | C23 | C14 | C13 | 179.1° | 179.7° |
| C22 | C23 | C14 | H231 | 180.0° | 179.8° |
| C14 | C13 | N24 | O25 | 178.9° | 180.0° |
| C13 | C14 | C15 | H151 | 1.0° | 0.0° |
| C13 | C14 | C23 | H231 | 0.9° | 0.1° |
| C13 | N24 | O25 | C11 | 0.2° | 0.0° |
| N24 | C13 | C14 | C23 | 145.2° | 0.0° |
| N24 | O25 | C11 | C10 | 178.8° | 180.0° |
| C11 | C10 | C26 | H101 | 115.3° | 122.4° |
| C11 | C10 | C26 | C06 | 106.8° | 142.7° |
| C11 | C10 | C26 | H262 | 133.6° | 98.5° |
| C11 | C10 | C26 | H261 | 12.8° | 23.8° |
| C11 | C10 | N09 | H1 | 148.2° | 82.1° |
| C10 | C26 | C06 | C05 | 122.6° | 118.9° |
| C10 | C26 | C06 | H262 | 119.6° | 119.0° |
| C10 | C26 | C06 | H261 | 119.6° | 118.9° |
| C26 | C10 | C11 | O25 | 141.2° | 71.7° |
| C10 | C26 | H262 | H261 | 121.2° | 122.3° |
| C26 | C10 | N09 | H1 | 90.0° | 159.0° |
| C06 | C05 | C27 | S28 | 179.1° | 179.8° |
| C05 | C06 | C08 | H082 | 12.0° | 24.0° |
| C05 | C06 | C08 | H081 | 133.5° | 98.3° |
| C05 | C06 | C26 | H262 | 3.0° | 0.0° |
| C05 | C06 | C26 | H261 | 117.9° | 122.2° |
| C06 | C05 | C27 | H271 | 0.8° | 0.2° |
| C05 | C06 | O07 | H071 | 59.9° | 59.3° |
| C05 | C27 | S28 | H271 | 180.0° | 180.0° |
| C05 | C27 | S28 | C03 | 0.2° | 0.2° |
| C27 | C05 | C06 | C26 | 124.2° | 120.1° |
| S28 | C03 | C02 | H022 | 146.1° | 30.0° |
| S28 | C03 | C02 | H021 | 24.8° | 149.9° |
| C03 | S28 | C27 | H271 | 179.8° | 179.8° |
| C06 | C26 | C10 | H101 | 137.9° | 95.0° |
| C26 | C06 | C08 | H082 | 134.8° | 94.9° |
| C26 | C06 | C08 | H081 | 103.6° | 142.7° |
| C06 | C26 | H262 | H261 | 121.3° | 122.1° |
| C26 | C06 | O07 | H071 | 62.5° | 178.6° |
| O25 | C11 | C10 | H101 | 104.7° | 165.9° |
| C23 | C14 | C15 | H151 | 179.2° | 179.7° |
| C14 | C23 | C22 | H221 | 179.4° | 179.7° |
| H101 | C10 | C26 | H262 | 18.3° | 23.9° |
| H101 | C10 | C26 | H261 | 102.5° | 146.2° |
| H101 | C10 | N09 | H1 | 24.7° | 40.2° |
| H022 | C02 | O01 | H011 | 60.6° | 59.9° |
| H021 | C02 | O01 | H011 | 60.6° | 60.0° |
| H082 | C08 | N09 | H1 | 28.8° | 40.2° |
| H081 | C08 | N09 | H1 | 150.4° | 82.2° |
| H151 | C15 | C16 | H161 | 0.3° | 0.1° |
| H221 | C22 | C23 | H231 | 0.6° | 0.1° |
