Y3T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C24 | N26 | sing | 1.47Å | 1.45Å | |
| C28 | N26 | sing | 1.47Å | 1.45Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C27 | N26 | sing | 1.47Å | 1.45Å | |
| C22 | C21 | sing | 1.51Å | 1.53Å | |
| O25 | C21 | doub | 1.21Å | 1.19Å | |
| F18 | C15 | sing | 1.35Å | 1.36Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | N01 | sing | 1.35Å | 1.46Å | |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | CL19 | sing | 1.74Å | 1.78Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N11 | sing | 1.40Å | 1.44Å | |
| N11 | C02 | sing | 1.35Å | 1.45Å | |
| N01 | C05 | sing | 1.40Å | 1.46Å | |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.48Å | 1.53Å | |
| C02 | O10 | doub | 1.22Å | 1.19Å | |
| C03 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | O09 | sing | 1.36Å | 1.40Å | |
| C06 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| O09 | C20 | sing | 1.43Å | 1.40Å | |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| N01 | H22 | sing | 0.97Å | 1.00Å | |
| N11 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C24 | N26 | 110.3° | 109.5° |
| C24 | C23 | C22 | 112.2° | 109.5° |
| C23 | C24 | H11 | 109.3° | 109.5° |
| C23 | C24 | H12 | 109.3° | 109.5° |
| C24 | C23 | H17 | 108.8° | 109.5° |
| C24 | C23 | H18 | 108.8° | 109.5° |
| C24 | N26 | C28 | 109.8° | 111.0° |
| C24 | N26 | C27 | 109.6° | 111.0° |
| N26 | C24 | H11 | 109.3° | 109.4° |
| N26 | C24 | H12 | 109.3° | 109.5° |
| C28 | N26 | C27 | 109.6° | 111.0° |
| N26 | C28 | H19 | 109.5° | 109.5° |
| N26 | C28 | H20 | 109.4° | 109.5° |
| N26 | C28 | H21 | 109.5° | 109.4° |
| C23 | C22 | C21 | 112.9° | 109.5° |
| C23 | C22 | H9 | 108.6° | 109.5° |
| C23 | C22 | H10 | 108.6° | 109.5° |
| C22 | C23 | H17 | 108.8° | 109.4° |
| C22 | C23 | H18 | 108.8° | 109.4° |
| N26 | C27 | H13 | 109.5° | 109.4° |
| N26 | C27 | H14 | 109.4° | 109.5° |
| N26 | C27 | H15 | 109.4° | 109.4° |
| C22 | C21 | O25 | 119.9° | 120.0° |
| C22 | C21 | N01 | 117.5° | 120.0° |
| C21 | C22 | H9 | 108.6° | 109.4° |
| C21 | C22 | H10 | 108.6° | 109.4° |
| O25 | C21 | N01 | 122.6° | 120.0° |
| F18 | C15 | C16 | 120.2° | 120.0° |
| F18 | C15 | C14 | 119.7° | 120.0° |
| C15 | C16 | C17 | 120.1° | 120.1° |
| C16 | C15 | C14 | 120.1° | 120.1° |
| C15 | C16 | H4 | 120.0° | 119.9° |
| C16 | C17 | C12 | 120.1° | 120.0° |
| C17 | C16 | H4 | 119.9° | 120.0° |
| C16 | C17 | H5 | 120.0° | 120.1° |
| C21 | N01 | C05 | 127.5° | 120.0° |
| C21 | N01 | H22 | 116.2° | 120.0° |
| C15 | C14 | CL19 | 119.7° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.1° |
| C17 | C12 | C13 | 119.5° | 119.9° |
| C17 | C12 | N11 | 119.7° | 120.1° |
| C12 | C17 | H5 | 120.0° | 120.0° |
| CL19 | C14 | C13 | 120.6° | 119.9° |
| C14 | C13 | C12 | 120.5° | 119.9° |
| C14 | C13 | H3 | 119.7° | 120.1° |
| C13 | C12 | N11 | 120.8° | 120.0° |
| C12 | C13 | H3 | 119.8° | 120.0° |
| C12 | N11 | C02 | 121.3° | 120.0° |
| C12 | N11 | H23 | 119.3° | 120.0° |
| N11 | C02 | C03 | 121.5° | 120.0° |
| N11 | C02 | O10 | 120.4° | 120.0° |
| C02 | N11 | H23 | 119.3° | 120.0° |
| N01 | C05 | C04 | 123.6° | 120.0° |
| N01 | C05 | C06 | 116.6° | 120.0° |
| C05 | N01 | H22 | 116.2° | 120.0° |
| C05 | C04 | C03 | 119.6° | 119.8° |
| C04 | C05 | C06 | 119.8° | 120.0° |
| C05 | C04 | H1 | 120.2° | 120.1° |
| C04 | C03 | C02 | 121.7° | 120.1° |
| C04 | C03 | C08 | 120.1° | 119.9° |
| C03 | C04 | H1 | 120.2° | 120.1° |
| C05 | C06 | O09 | 119.3° | 119.9° |
| C05 | C06 | C07 | 120.5° | 120.1° |
| C03 | C02 | O10 | 118.1° | 120.0° |
| C02 | C03 | C08 | 118.1° | 120.0° |
| C03 | C08 | C07 | 120.3° | 120.0° |
| C03 | C08 | H16 | 119.8° | 120.0° |
| O09 | C06 | C07 | 120.2° | 120.0° |
| C06 | O09 | C20 | 114.5° | 117.0° |
| C06 | C07 | C08 | 119.7° | 120.2° |
| C06 | C07 | H2 | 120.2° | 119.9° |
| O09 | C20 | H6 | 109.5° | 109.5° |
| O09 | C20 | H7 | 109.5° | 109.5° |
| O09 | C20 | H8 | 109.5° | 109.5° |
| C08 | C07 | H2 | 120.2° | 119.9° |
| C07 | C08 | H16 | 119.8° | 120.0° |
| H6 | C20 | H7 | 109.4° | 109.5° |
| H6 | C20 | H8 | 109.4° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H11 | C24 | H12 | 109.5° | 109.5° |
| H13 | C27 | H14 | 109.5° | 109.5° |
| H13 | C27 | H15 | 109.4° | 109.5° |
| H14 | C27 | H15 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.4° | 109.5° |
| H19 | C28 | H20 | 109.5° | 109.5° |
| H19 | C28 | H21 | 109.4° | 109.5° |
| H20 | C28 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C24 | N26 | H11 | 120.1° | 120.0° |
| C23 | C24 | N26 | H12 | 120.1° | 120.1° |
| C23 | C24 | N26 | C28 | 69.9° | 66.1° |
| C24 | C23 | C22 | H17 | 120.4° | 120.0° |
| C24 | C23 | C22 | H18 | 120.4° | 120.0° |
| C23 | C24 | N26 | C27 | 169.6° | 170.0° |
| C24 | C23 | C22 | C21 | 147.7° | 180.0° |
| C24 | C23 | C22 | H9 | 27.2° | 60.1° |
| C24 | C23 | C22 | H10 | 91.8° | 60.0° |
| C23 | C24 | H11 | H12 | 119.6° | 120.0° |
| C24 | C23 | H17 | H18 | 118.7° | 120.1° |
| C24 | N26 | C28 | C27 | 120.5° | 124.0° |
| N26 | C24 | C23 | C22 | 84.0° | 180.0° |
| N26 | C24 | H11 | H12 | 119.6° | 120.0° |
| C24 | N26 | C27 | H13 | 180.0° | 60.0° |
| C24 | N26 | C27 | H14 | 60.0° | 180.0° |
| C24 | N26 | C27 | H15 | 60.0° | 60.0° |
| N26 | C24 | C23 | H17 | 155.6° | 60.0° |
| N26 | C24 | C23 | H18 | 36.5° | 60.0° |
| C24 | N26 | C28 | H19 | 180.0° | 60.0° |
| C24 | N26 | C28 | H20 | 60.0° | 180.0° |
| C24 | N26 | C28 | H21 | 60.0° | 60.0° |
| C28 | N26 | C24 | H11 | 50.2° | 174.0° |
| C28 | N26 | C24 | H12 | 169.9° | 54.0° |
| C28 | N26 | C27 | H13 | 59.4° | 64.0° |
| C28 | N26 | C27 | H14 | 60.6° | 56.0° |
| C28 | N26 | C27 | H15 | 179.4° | 176.0° |
| N26 | C28 | H19 | H20 | 120.0° | 120.0° |
| N26 | C28 | H19 | H21 | 120.0° | 120.0° |
| N26 | C28 | H20 | H21 | 120.0° | 120.0° |
| C23 | C22 | C21 | H9 | 120.5° | 120.0° |
| C23 | C22 | C21 | H10 | 120.5° | 120.0° |
| C23 | C22 | C21 | O25 | 18.7° | 0.0° |
| C23 | C22 | C21 | N01 | 161.6° | 180.0° |
| C23 | C22 | H9 | H10 | 118.4° | 120.1° |
| C22 | C23 | C24 | H11 | 155.9° | 60.0° |
| C22 | C23 | C24 | H12 | 36.2° | 60.0° |
| C22 | C23 | H17 | H18 | 118.8° | 120.0° |
| C27 | N26 | C24 | H11 | 70.3° | 50.0° |
| C27 | N26 | C24 | H12 | 49.5° | 70.0° |
| N26 | C27 | H13 | H14 | 120.0° | 120.0° |
| N26 | C27 | H13 | H15 | 120.0° | 119.9° |
| N26 | C27 | H14 | H15 | 120.0° | 120.0° |
| C27 | N26 | C28 | H19 | 59.5° | 176.0° |
| C27 | N26 | C28 | H20 | 179.5° | 56.0° |
| C27 | N26 | C28 | H21 | 60.5° | 64.0° |
| C22 | C21 | O25 | N01 | 179.7° | 180.0° |
| C22 | C21 | N01 | C05 | 179.8° | 175.5° |
| C21 | C22 | H9 | H10 | 118.4° | 120.0° |
| C21 | C22 | C23 | H17 | 91.9° | 60.0° |
| C21 | C22 | C23 | H18 | 27.3° | 60.0° |
| C22 | C21 | N01 | H22 | 0.2° | 4.5° |
| O25 | C21 | N01 | C05 | 0.5° | 4.5° |
| O25 | C21 | C22 | H9 | 139.2° | 120.0° |
| O25 | C21 | C22 | H10 | 101.9° | 120.0° |
| O25 | C21 | N01 | H22 | 179.5° | 175.5° |
| F18 | C15 | C16 | C14 | 179.9° | 179.9° |
| F18 | C15 | C16 | C17 | 179.9° | 179.7° |
| F18 | C15 | C14 | CL19 | 0.1° | 0.0° |
| F18 | C15 | C14 | C13 | 179.9° | 180.0° |
| F18 | C15 | C16 | H4 | 0.1° | 0.0° |
| C15 | C16 | C17 | H4 | 180.0° | 179.8° |
| C15 | C16 | C17 | C12 | 0.1° | 0.6° |
| C16 | C15 | C14 | CL19 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.1° |
| C15 | C16 | C17 | H5 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.3° |
| C16 | C17 | C12 | H5 | 180.0° | 179.4° |
| C16 | C17 | C12 | C13 | 0.4° | 0.6° |
| C16 | C17 | C12 | N11 | 179.7° | 179.8° |
| C21 | N01 | C05 | H22 | 180.0° | 180.0° |
| C21 | N01 | C05 | C04 | 2.5° | 34.7° |
| C21 | N01 | C05 | C06 | 177.1° | 145.3° |
| N01 | C21 | C22 | H9 | 41.1° | 60.0° |
| N01 | C21 | C22 | H10 | 77.9° | 60.0° |
| C15 | C14 | CL19 | C13 | 179.8° | 180.0° |
| C15 | C14 | C13 | C12 | 0.5° | 0.1° |
| C15 | C14 | C13 | H3 | 179.5° | 180.0° |
| C14 | C15 | C16 | H4 | 179.9° | 179.9° |
| C17 | C12 | C13 | C14 | 0.5° | 0.3° |
| C17 | C12 | C13 | N11 | 179.3° | 179.6° |
| C17 | C12 | N11 | C02 | 133.4° | 145.2° |
| C17 | C12 | C13 | H3 | 179.5° | 179.7° |
| C12 | C17 | C16 | H4 | 179.9° | 179.7° |
| C17 | C12 | N11 | H23 | 46.6° | 34.8° |
| CL19 | C14 | C13 | C12 | 179.7° | 180.0° |
| CL19 | C14 | C13 | H3 | 0.3° | 0.0° |
| C14 | C13 | C12 | H3 | 180.0° | 180.0° |
| C14 | C13 | C12 | N11 | 179.8° | 180.0° |
| C13 | C12 | N11 | C02 | 47.3° | 35.2° |
| C13 | C12 | C17 | H5 | 179.6° | 180.0° |
| C13 | C12 | N11 | H23 | 132.7° | 144.9° |
| C12 | N11 | C02 | H23 | 180.0° | 179.9° |
| C12 | N11 | C02 | C03 | 179.3° | 175.4° |
| C12 | N11 | C02 | O10 | 0.1° | 4.4° |
| N11 | C12 | C13 | H3 | 0.2° | 0.1° |
| N11 | C12 | C17 | H5 | 0.3° | 0.4° |
| N11 | C02 | C03 | C04 | 11.1° | 179.5° |
| N11 | C02 | C03 | O10 | 179.3° | 179.8° |
| N11 | C02 | C03 | C08 | 169.6° | 0.2° |
| N01 | C05 | C04 | C06 | 179.6° | 180.0° |
| N01 | C05 | C04 | C03 | 179.6° | 180.0° |
| N01 | C05 | C06 | O09 | 0.3° | 0.0° |
| N01 | C05 | C06 | C07 | 179.7° | 180.0° |
| N01 | C05 | C04 | H1 | 0.5° | 0.0° |
| C05 | C04 | C03 | H1 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 179.4° | 180.0° |
| C05 | C04 | C03 | C08 | 0.1° | 0.3° |
| C04 | C05 | C06 | O09 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.1° | 0.0° |
| C04 | C05 | N01 | H22 | 177.5° | 145.3° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C04 | C03 | C02 | C08 | 179.2° | 179.7° |
| C04 | C03 | C02 | O10 | 168.1° | 0.3° |
| C04 | C03 | C08 | C07 | 0.0° | 0.6° |
| C04 | C03 | C08 | H16 | 180.0° | 179.7° |
| C05 | C06 | O09 | C07 | 180.0° | 179.9° |
| C05 | C06 | O09 | C20 | 151.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.2° | 0.3° |
| C06 | C05 | C04 | H1 | 179.9° | 180.0° |
| C05 | C06 | C07 | H2 | 179.8° | 180.0° |
| C06 | C05 | N01 | H22 | 2.8° | 34.7° |
| C02 | C03 | C08 | C07 | 179.3° | 179.7° |
| C02 | C03 | C04 | H1 | 0.6° | 0.0° |
| C02 | C03 | C08 | H16 | 0.7° | 0.1° |
| C03 | C02 | N11 | H23 | 0.7° | 4.5° |
| O10 | C02 | C03 | C08 | 11.1° | 180.0° |
| O10 | C02 | N11 | H23 | 179.9° | 175.7° |
| C03 | C08 | C07 | C06 | 0.1° | 0.6° |
| C03 | C08 | C07 | H16 | 180.0° | 179.7° |
| C08 | C03 | C04 | H1 | 179.9° | 179.7° |
| C03 | C08 | C07 | H2 | 179.8° | 179.7° |
| O09 | C06 | C07 | C08 | 179.8° | 179.7° |
| O09 | C06 | C07 | H2 | 0.2° | 0.0° |
| C06 | O09 | C20 | H6 | 180.0° | 180.0° |
| C06 | O09 | C20 | H7 | 60.0° | 60.0° |
| C06 | O09 | C20 | H8 | 60.0° | 60.0° |
| C07 | C06 | O09 | C20 | 29.0° | 0.0° |
| C06 | C07 | C08 | H2 | 180.0° | 179.7° |
| C06 | C07 | C08 | H16 | 179.8° | 179.7° |
| O09 | C20 | H6 | H7 | 120.0° | 120.0° |
| O09 | C20 | H6 | H8 | 120.0° | 120.0° |
| O09 | C20 | H7 | H8 | 120.0° | 120.0° |
| H2 | C07 | C08 | H16 | 0.2° | 0.0° |
| H4 | C16 | C17 | H5 | 0.2° | 0.3° |
| H6 | C20 | H7 | H8 | 120.0° | 120.0° |
| H9 | C22 | C23 | H17 | 147.6° | 180.0° |
| H9 | C22 | C23 | H18 | 93.2° | 60.0° |
| H10 | C22 | C23 | H17 | 28.6° | 60.0° |
| H10 | C22 | C23 | H18 | 147.8° | 180.0° |
| H11 | C24 | C23 | H17 | 35.5° | 180.0° |
| H11 | C24 | C23 | H18 | 83.7° | 59.9° |
| H12 | C24 | C23 | H17 | 84.3° | 60.0° |
| H12 | C24 | C23 | H18 | 156.6° | 179.9° |
| H13 | C27 | H14 | H15 | 120.0° | 120.1° |
| H19 | C28 | H20 | H21 | 119.9° | 120.1° |
