69Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| F1 | C14 | sing | 1.40Å | 1.34Å | |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C | sing | 1.54Å | 1.52Å | |
| C8 | C1 | sing | 1.52Å | 1.51Å | |
| C5 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| F2 | C14 | sing | 1.40Å | 1.32Å | |
| C16 | C | sing | 1.52Å | 1.51Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C14 | F | sing | 1.40Å | 1.32Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.48Å | 1.50Å | |
| C2 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C | C9 | sing | 1.52Å | 1.51Å | |
| C | O | sing | 1.44Å | 1.42Å | |
| C11 | O1 | doub | 1.21Å | 1.24Å | |
| C11 | N1 | sing | 1.35Å | 1.34Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C15 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | N | doub | 1.29Å | 1.27Å | |
| N1 | C10 | sing | 1.47Å | 1.46Å | |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| O | N | sing | 1.42Å | 1.26Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C4 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 122.0° | 120.2° |
| C4 | C3 | C2 | 119.1° | 119.8° |
| C3 | C4 | H18 | 119.0° | 119.9° |
| C4 | C3 | H19 | 120.5° | 120.1° |
| C4 | C5 | C7 | 119.0° | 120.3° |
| C4 | C5 | H1 | 120.5° | 119.9° |
| C5 | C4 | H18 | 119.0° | 119.9° |
| F1 | C14 | F2 | 110.9° | 109.5° |
| F1 | C14 | C13 | 114.1° | 109.5° |
| F1 | C14 | F | 107.4° | 109.5° |
| C3 | C2 | C1 | 119.8° | 120.1° |
| C3 | C2 | C6 | 119.4° | 119.7° |
| C2 | C3 | H19 | 120.4° | 120.1° |
| C | C8 | C1 | 100.1° | 102.4° |
| C8 | C | C16 | 112.3° | 110.8° |
| C8 | C | C9 | 109.9° | 110.3° |
| C8 | C | O | 102.1° | 102.4° |
| C | C8 | H15 | 111.7° | 110.8° |
| C | C8 | H16 | 111.8° | 110.8° |
| C8 | C1 | C2 | 123.4° | 125.9° |
| C8 | C1 | N | 109.4° | 108.3° |
| C1 | C8 | H15 | 111.7° | 110.8° |
| C1 | C8 | H16 | 111.8° | 110.8° |
| C5 | C7 | C6 | 119.2° | 120.1° |
| C7 | C5 | H1 | 120.5° | 119.8° |
| C5 | C7 | H17 | 120.4° | 119.9° |
| F2 | C14 | C13 | 105.6° | 109.5° |
| F2 | C14 | F | 108.7° | 109.5° |
| C | C16 | C15 | 114.4° | 109.4° |
| C16 | C | C9 | 110.8° | 111.3° |
| C16 | C | O | 108.5° | 110.9° |
| C | C16 | H9 | 108.2° | 109.5° |
| C | C16 | H10 | 108.2° | 109.5° |
| C16 | C15 | N1 | 113.4° | 108.7° |
| C16 | C15 | H7 | 108.5° | 109.6° |
| C16 | C15 | H8 | 108.5° | 109.7° |
| C15 | C16 | H9 | 108.2° | 109.5° |
| C15 | C16 | H10 | 108.2° | 109.5° |
| C13 | C14 | F | 110.0° | 109.5° |
| C14 | C13 | C12 | 113.1° | 109.5° |
| C14 | C13 | H5 | 108.6° | 109.5° |
| C14 | C13 | H6 | 108.6° | 109.4° |
| C13 | C12 | C11 | 110.0° | 109.5° |
| C13 | C12 | H3 | 109.3° | 109.5° |
| C13 | C12 | H4 | 109.3° | 109.4° |
| C12 | C13 | H5 | 108.5° | 109.5° |
| C12 | C13 | H6 | 108.5° | 109.5° |
| C12 | C11 | O1 | 120.0° | 120.0° |
| C12 | C11 | N1 | 115.9° | 120.0° |
| C11 | C12 | H3 | 109.3° | 109.5° |
| C11 | C12 | H4 | 109.3° | 109.5° |
| C1 | C2 | C6 | 120.8° | 120.2° |
| C2 | C1 | N | 126.9° | 125.8° |
| C2 | C6 | C7 | 121.3° | 119.9° |
| C2 | C6 | H2 | 119.3° | 120.0° |
| C9 | C | O | 113.0° | 110.9° |
| C | C9 | C10 | 109.1° | 109.4° |
| C | C9 | H13 | 109.6° | 109.5° |
| C | C9 | H14 | 109.5° | 109.5° |
| C | O | N | 113.2° | 107.4° |
| O1 | C11 | N1 | 124.0° | 120.0° |
| C11 | N1 | C15 | 123.9° | 120.6° |
| C11 | N1 | C10 | 120.5° | 120.6° |
| C9 | C10 | N1 | 107.1° | 108.7° |
| C9 | C10 | H11 | 110.0° | 109.6° |
| C9 | C10 | H12 | 110.0° | 109.7° |
| C10 | C9 | H13 | 109.6° | 109.5° |
| C10 | C9 | H14 | 109.6° | 109.5° |
| C15 | N1 | C10 | 115.4° | 118.8° |
| N1 | C15 | H7 | 108.5° | 109.6° |
| N1 | C15 | H8 | 108.5° | 109.6° |
| C1 | N | O | 111.6° | 112.8° |
| N1 | C10 | H11 | 110.1° | 109.6° |
| N1 | C10 | H12 | 110.1° | 109.6° |
| C7 | C6 | H2 | 119.4° | 120.1° |
| C6 | C7 | H17 | 120.4° | 119.9° |
| H3 | C12 | H4 | 109.5° | 109.4° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.4° | 109.6° |
| H9 | C16 | H10 | 109.5° | 109.4° |
| H11 | C10 | H12 | 109.4° | 109.6° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| H15 | C8 | H16 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H18 | 180.0° | 180.0° |
| C4 | C3 | C2 | H19 | 180.0° | 179.9° |
| C3 | C4 | C5 | C7 | 0.2° | 0.2° |
| C4 | C3 | C2 | C1 | 179.6° | 180.0° |
| C4 | C3 | C2 | C6 | 1.6° | 0.2° |
| C3 | C4 | C5 | H1 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 1.0° | 0.0° |
| C4 | C5 | C7 | H1 | 180.0° | 179.8° |
| C4 | C5 | C7 | C6 | 0.0° | 0.2° |
| C4 | C5 | C7 | H17 | 180.0° | 179.7° |
| C5 | C4 | C3 | H19 | 179.1° | 180.0° |
| F1 | C14 | F2 | C13 | 124.1° | 120.0° |
| F1 | C14 | F2 | F | 117.9° | 120.0° |
| F1 | C14 | C13 | F | 120.9° | 120.0° |
| F1 | C14 | C13 | C12 | 52.8° | 60.0° |
| F1 | C14 | C13 | H5 | 67.8° | 180.0° |
| F1 | C14 | C13 | H6 | 173.3° | 60.0° |
| C3 | C2 | C1 | C8 | 1.2° | 0.0° |
| C3 | C2 | C1 | C6 | 178.0° | 179.7° |
| C3 | C2 | C1 | N | 176.0° | 179.7° |
| C3 | C2 | C6 | C7 | 1.4° | 0.3° |
| C3 | C2 | C6 | H2 | 178.5° | 179.8° |
| C2 | C3 | C4 | H18 | 179.0° | 180.0° |
| C | C8 | C1 | H15 | 118.4° | 118.2° |
| C | C8 | C1 | H16 | 118.5° | 118.2° |
| C8 | C | C16 | C9 | 123.3° | 123.0° |
| C8 | C | C16 | O | 112.1° | 113.0° |
| C8 | C | C16 | C15 | 169.6° | 177.4° |
| C | C8 | C1 | C2 | 161.2° | 164.9° |
| C8 | C | C9 | O | 113.3° | 112.7° |
| C8 | C | C9 | C10 | 176.2° | 177.1° |
| C | C8 | C1 | N | 14.4° | 14.8° |
| C8 | C | O | N | 7.2° | 25.0° |
| C8 | C | C16 | H9 | 48.9° | 57.4° |
| C8 | C | C16 | H10 | 69.7° | 62.6° |
| C8 | C | C9 | H13 | 56.2° | 62.9° |
| C8 | C | C9 | H14 | 63.9° | 57.1° |
| C | C8 | H15 | H16 | 124.4° | 123.5° |
| C1 | C8 | C | C16 | 112.0° | 94.6° |
| C8 | C1 | C2 | N | 174.8° | 179.7° |
| C8 | C1 | C2 | C6 | 176.8° | 179.7° |
| C1 | C8 | C | C9 | 124.2° | 141.7° |
| C1 | C8 | C | O | 4.1° | 23.7° |
| C8 | C1 | N | O | 20.4° | 0.6° |
| C1 | C8 | H15 | H16 | 124.4° | 123.5° |
| C5 | C7 | C6 | C2 | 0.6° | 0.0° |
| C5 | C7 | C6 | H17 | 180.0° | 180.0° |
| C5 | C7 | C6 | H2 | 179.4° | 180.0° |
| C7 | C5 | C4 | H18 | 179.8° | 179.8° |
| F2 | C14 | C13 | F | 117.1° | 120.0° |
| F2 | C14 | C13 | C12 | 174.8° | 180.0° |
| F2 | C14 | C13 | H5 | 54.3° | 60.0° |
| F2 | C14 | C13 | H6 | 64.7° | 60.0° |
| C | C16 | C15 | H9 | 120.7° | 120.0° |
| C | C16 | C15 | H10 | 120.7° | 120.0° |
| C16 | C | C9 | O | 122.0° | 124.0° |
| C16 | C | C9 | C10 | 59.2° | 59.6° |
| C | C16 | C15 | N1 | 39.2° | 53.5° |
| C16 | C | O | N | 126.0° | 93.2° |
| C | C16 | C15 | H7 | 159.8° | 173.2° |
| C | C16 | C15 | H8 | 81.4° | 66.4° |
| C | C16 | H9 | H10 | 117.8° | 120.1° |
| C16 | C | C9 | H13 | 179.1° | 60.4° |
| C16 | C | C9 | H14 | 60.8° | 179.6° |
| C16 | C | C8 | H15 | 6.5° | 147.2° |
| C16 | C | C8 | H16 | 129.6° | 23.7° |
| C15 | C16 | C | C9 | 46.3° | 59.6° |
| C15 | C16 | C | O | 78.3° | 64.4° |
| C16 | C15 | N1 | C11 | 136.8° | 125.7° |
| C16 | C15 | N1 | H7 | 120.6° | 119.7° |
| C16 | C15 | N1 | H8 | 120.6° | 119.9° |
| C16 | C15 | N1 | C10 | 47.1° | 54.3° |
| C16 | C15 | H7 | H8 | 118.2° | 120.4° |
| C15 | C16 | H9 | H10 | 117.7° | 120.0° |
| C14 | C13 | C12 | H5 | 120.5° | 120.0° |
| C14 | C13 | C12 | H6 | 120.5° | 120.0° |
| C14 | C13 | C12 | C11 | 168.6° | 180.0° |
| C14 | C13 | C12 | H3 | 48.5° | 60.0° |
| C14 | C13 | C12 | H4 | 71.4° | 60.0° |
| C14 | C13 | H5 | H6 | 118.4° | 119.9° |
| F | C14 | C13 | C12 | 68.1° | 60.0° |
| F | C14 | C13 | H5 | 171.4° | 60.0° |
| F | C14 | C13 | H6 | 52.4° | 180.0° |
| C13 | C12 | C11 | H3 | 120.1° | 120.0° |
| C13 | C12 | C11 | H4 | 120.1° | 120.0° |
| C13 | C12 | C11 | O1 | 8.1° | 0.0° |
| C13 | C12 | C11 | N1 | 169.7° | 180.0° |
| C13 | C12 | H3 | H4 | 119.7° | 119.9° |
| C12 | C13 | H5 | H6 | 118.3° | 120.0° |
| C12 | C11 | O1 | N1 | 177.6° | 180.0° |
| C12 | C11 | N1 | C15 | 8.7° | 180.0° |
| C12 | C11 | N1 | C10 | 167.2° | 0.1° |
| C11 | C12 | H3 | H4 | 119.7° | 120.0° |
| C11 | C12 | C13 | H5 | 70.9° | 60.0° |
| C11 | C12 | C13 | H6 | 48.0° | 60.0° |
| C1 | C2 | C6 | C7 | 179.4° | 180.0° |
| C2 | C1 | N | O | 155.0° | 179.7° |
| C1 | C2 | C6 | H2 | 0.5° | 0.0° |
| C2 | C1 | C8 | H15 | 42.8° | 76.8° |
| C2 | C1 | C8 | H16 | 80.3° | 46.7° |
| C1 | C2 | C3 | H19 | 0.4° | 0.0° |
| C6 | C2 | C1 | N | 2.0° | 0.0° |
| C2 | C6 | C7 | H2 | 180.0° | 180.0° |
| C2 | C6 | C7 | H17 | 179.4° | 180.0° |
| C6 | C2 | C3 | H19 | 178.4° | 179.7° |
| C | C9 | C10 | H13 | 120.0° | 120.0° |
| C | C9 | C10 | H14 | 119.9° | 120.0° |
| C | C9 | C10 | N1 | 64.7° | 53.5° |
| C9 | C | O | N | 110.8° | 142.6° |
| C9 | C | C16 | H9 | 74.4° | 179.5° |
| C9 | C | C16 | H10 | 167.0° | 60.4° |
| C | C9 | C10 | H11 | 55.0° | 173.2° |
| C | C9 | C10 | H12 | 175.7° | 66.4° |
| C | C9 | H13 | H14 | 120.1° | 120.0° |
| C9 | C | C8 | H15 | 117.3° | 23.5° |
| C9 | C | C8 | H16 | 5.7° | 100.0° |
| O | C | C9 | C10 | 62.9° | 64.4° |
| C | O | N | C1 | 18.0° | 17.2° |
| O | C | C16 | H9 | 161.0° | 55.6° |
| O | C | C16 | H10 | 42.4° | 175.6° |
| O | C | C9 | H13 | 57.1° | 175.6° |
| O | C | C9 | H14 | 177.2° | 55.6° |
| O | C | C8 | H15 | 122.5° | 94.6° |
| O | C | C8 | H16 | 114.4° | 141.9° |
| O1 | C11 | N1 | C15 | 173.6° | 0.0° |
| O1 | C11 | N1 | C10 | 10.5° | 180.0° |
| O1 | C11 | C12 | H3 | 128.2° | 120.0° |
| O1 | C11 | C12 | H4 | 111.9° | 120.0° |
| C11 | N1 | C10 | C9 | 124.4° | 125.7° |
| C11 | N1 | C15 | C10 | 176.1° | 180.0° |
| N1 | C11 | C12 | H3 | 49.6° | 60.0° |
| N1 | C11 | C12 | H4 | 70.3° | 60.0° |
| C11 | N1 | C15 | H7 | 16.2° | 6.0° |
| C11 | N1 | C15 | H8 | 102.5° | 114.4° |
| C11 | N1 | C10 | H11 | 116.0° | 5.9° |
| C11 | N1 | C10 | H12 | 4.7° | 114.4° |
| C9 | C10 | N1 | C15 | 59.4° | 54.3° |
| C9 | C10 | N1 | H11 | 119.6° | 119.7° |
| C9 | C10 | N1 | H12 | 119.6° | 119.9° |
| C9 | C10 | H11 | H12 | 121.1° | 120.5° |
| C10 | C9 | H13 | H14 | 120.2° | 120.1° |
| N1 | C15 | H7 | H8 | 118.2° | 120.4° |
| N1 | C15 | C16 | H9 | 81.6° | 173.5° |
| N1 | C15 | C16 | H10 | 159.9° | 66.5° |
| C15 | N1 | C10 | H11 | 60.2° | 174.0° |
| C15 | N1 | C10 | H12 | 179.1° | 65.7° |
| N | C1 | C8 | H15 | 132.8° | 103.4° |
| N | C1 | C8 | H16 | 104.1° | 133.0° |
| C10 | N1 | C15 | H7 | 167.7° | 174.0° |
| C10 | N1 | C15 | H8 | 73.5° | 65.7° |
| N1 | C10 | H11 | H12 | 121.1° | 120.3° |
| N1 | C10 | C9 | H13 | 175.4° | 66.5° |
| N1 | C10 | C9 | H14 | 55.3° | 173.5° |
| C6 | C7 | C5 | H1 | 180.0° | 180.0° |
| H1 | C5 | C7 | H17 | 0.0° | 0.1° |
| H1 | C5 | C4 | H18 | 0.2° | 0.0° |
| H2 | C6 | C7 | H17 | 0.7° | 0.0° |
| H3 | C12 | C13 | H5 | 169.0° | 180.0° |
| H3 | C12 | C13 | H6 | 72.0° | 60.0° |
| H4 | C12 | C13 | H5 | 49.2° | 60.0° |
| H4 | C12 | C13 | H6 | 168.1° | 180.0° |
| H7 | C15 | C16 | H9 | 39.0° | 66.7° |
| H7 | C15 | C16 | H10 | 79.5° | 53.2° |
| H8 | C15 | C16 | H9 | 157.8° | 53.6° |
| H8 | C15 | C16 | H10 | 39.3° | 173.6° |
| H11 | C10 | C9 | H13 | 64.9° | 53.3° |
| H11 | C10 | C9 | H14 | 174.9° | 66.8° |
| H12 | C10 | C9 | H13 | 55.7° | 173.6° |
| H12 | C10 | C9 | H14 | 64.4° | 53.6° |
| H18 | C4 | C3 | H19 | 1.0° | 0.0° |
