FTO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N17 | C16 | sing | 1.35Å | 1.45Å | |
| C22 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | O18 | doub | 1.21Å | 1.18Å | |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C15 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C15 | N14 | sing | 1.47Å | 1.45Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| N14 | C13 | sing | 1.35Å | 1.45Å | |
| C21 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| O26 | C13 | doub | 1.21Å | 1.18Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C30 | C28 | sing | 1.53Å | 1.53Å | |
| C36 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
| C36 | C38 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C12 | C27 | sing | 1.53Å | 1.53Å | |
| C12 | N11 | sing | 1.47Å | 1.45Å | |
| C34 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C38 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
| N11 | C10 | sing | 1.35Å | 1.45Å | |
| C33 | C32 | sing | 1.51Å | 1.53Å | |
| C33 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C09 | sing | 1.53Å | 1.53Å | |
| C10 | O31 | doub | 1.21Å | 1.18Å | |
| C10 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C49 | C02 | sing | 1.53Å | 1.53Å | |
| C07 | O39 | sing | 1.43Å | 1.40Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| O03 | C02 | sing | 1.45Å | 1.40Å | |
| O03 | C04 | sing | 1.35Å | 1.40Å | |
| C48 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C04 | N05 | sing | 1.35Å | 1.45Å | |
| C04 | O47 | doub | 1.21Å | 1.18Å | |
| N05 | C06 | sing | 1.46Å | 1.45Å | |
| C06 | C40 | sing | 1.53Å | 1.53Å | |
| C40 | C41 | sing | 1.51Å | 1.53Å | |
| C42 | C41 | doub | 1.38Å | 1.39Å | Aromatic |
| C42 | C44 | sing | 1.38Å | 1.43Å | Aromatic |
| C41 | C43 | sing | 1.38Å | 1.34Å | Aromatic |
| C44 | C46 | doub | 1.38Å | 1.43Å | Aromatic |
| C43 | C45 | doub | 1.38Å | 1.34Å | Aromatic |
| C46 | C45 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C48 | H4 | sing | 1.09Å | 1.10Å | |
| C48 | H5 | sing | 1.09Å | 1.10Å | |
| C48 | H6 | sing | 1.09Å | 1.10Å | |
| C49 | H7 | sing | 1.09Å | 1.10Å | |
| C49 | H8 | sing | 1.09Å | 1.10Å | |
| C49 | H9 | sing | 1.09Å | 1.10Å | |
| N05 | H10 | sing | 0.97Å | 1.00Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| O39 | H13 | sing | 0.97Å | 0.95Å | |
| C40 | H14 | sing | 1.09Å | 1.10Å | |
| C40 | H15 | sing | 1.09Å | 1.10Å | |
| C42 | H16 | sing | 1.08Å | 1.08Å | |
| C43 | H17 | sing | 1.08Å | 1.08Å | |
| C44 | H18 | sing | 1.08Å | 1.08Å | |
| C45 | H19 | sing | 1.08Å | 1.08Å | |
| C46 | H20 | sing | 1.08Å | 1.08Å | |
| C08 | H21 | sing | 1.09Å | 1.10Å | |
| C08 | H22 | sing | 1.09Å | 1.10Å | |
| C09 | H23 | sing | 1.09Å | 1.10Å | |
| C32 | H24 | sing | 1.09Å | 1.10Å | |
| C32 | H25 | sing | 1.09Å | 1.10Å | |
| C34 | H26 | sing | 1.08Å | 1.08Å | |
| C35 | H27 | sing | 1.08Å | 1.08Å | |
| C36 | H28 | sing | 1.08Å | 1.08Å | |
| C37 | H29 | sing | 1.08Å | 1.08Å | |
| C38 | H30 | sing | 1.08Å | 1.08Å | |
| N11 | H31 | sing | 0.97Å | 1.00Å | |
| C12 | H32 | sing | 1.09Å | 1.10Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C28 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | H37 | sing | 1.09Å | 1.10Å | |
| C30 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| N14 | H42 | sing | 0.97Å | 1.00Å | |
| C15 | H43 | sing | 1.09Å | 1.10Å | |
| C19 | H44 | sing | 1.09Å | 1.10Å | |
| C19 | H45 | sing | 1.09Å | 1.10Å | |
| C22 | H46 | sing | 1.08Å | 1.08Å | |
| C21 | H47 | sing | 1.08Å | 1.08Å | |
| C24 | H48 | sing | 1.08Å | 1.08Å | |
| C23 | H49 | sing | 1.08Å | 1.08Å | |
| C25 | H50 | sing | 1.08Å | 1.08Å | |
| N17 | H51 | sing | 0.97Å | 1.00Å | |
| N17 | H52 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N17 | C16 | O18 | 120.0° | 120.0° |
| N17 | C16 | C15 | 120.0° | 120.0° |
| C16 | N17 | H51 | 120.0° | 120.0° |
| C16 | N17 | H52 | 120.0° | 120.0° |
| C24 | C22 | C20 | 120.0° | 120.0° |
| C22 | C24 | C25 | 120.0° | 120.0° |
| C24 | C22 | H46 | 120.0° | 120.0° |
| C22 | C24 | H48 | 120.0° | 120.0° |
| C22 | C20 | C19 | 120.0° | 120.0° |
| C22 | C20 | C21 | 119.9° | 120.0° |
| C20 | C22 | H46 | 120.0° | 120.1° |
| O18 | C16 | C15 | 120.0° | 120.0° |
| C16 | C15 | C19 | 109.5° | 109.5° |
| C16 | C15 | N14 | 109.5° | 109.5° |
| C16 | C15 | H43 | 109.1° | 109.4° |
| C24 | C25 | C23 | 120.0° | 120.0° |
| C25 | C24 | H48 | 120.0° | 120.0° |
| C24 | C25 | H50 | 120.1° | 120.0° |
| C15 | C19 | C20 | 109.4° | 109.5° |
| C19 | C15 | N14 | 109.4° | 109.5° |
| C19 | C15 | H43 | 109.2° | 109.5° |
| C15 | C19 | H44 | 109.5° | 109.5° |
| C15 | C19 | H45 | 109.5° | 109.5° |
| C19 | C20 | C21 | 120.1° | 120.0° |
| C20 | C19 | H44 | 109.5° | 109.4° |
| C20 | C19 | H45 | 109.5° | 109.5° |
| C15 | N14 | C13 | 119.9° | 120.0° |
| C15 | N14 | H42 | 120.0° | 120.0° |
| N14 | C15 | H43 | 110.1° | 109.5° |
| C20 | C21 | C23 | 120.2° | 120.0° |
| C20 | C21 | H47 | 119.9° | 120.0° |
| C25 | C23 | C21 | 120.0° | 120.0° |
| C25 | C23 | H49 | 120.0° | 120.0° |
| C23 | C25 | H50 | 120.0° | 120.0° |
| N14 | C13 | O26 | 120.0° | 120.0° |
| N14 | C13 | C12 | 120.0° | 120.0° |
| C13 | N14 | H42 | 120.1° | 120.0° |
| C23 | C21 | H47 | 119.9° | 120.0° |
| C21 | C23 | H49 | 120.0° | 120.0° |
| O26 | C13 | C12 | 120.0° | 120.0° |
| C13 | C12 | C27 | 109.6° | 109.5° |
| C13 | C12 | N11 | 109.3° | 109.5° |
| C13 | C12 | H32 | 109.1° | 109.5° |
| C30 | C28 | C27 | 109.4° | 109.5° |
| C30 | C28 | C29 | 109.4° | 109.5° |
| C30 | C28 | H35 | 109.5° | 109.5° |
| C28 | C30 | H36 | 109.5° | 109.4° |
| C28 | C30 | H37 | 109.5° | 109.4° |
| C28 | C30 | H38 | 109.5° | 109.5° |
| C34 | C36 | C38 | 120.1° | 120.0° |
| C36 | C34 | C33 | 120.2° | 120.0° |
| C36 | C34 | H26 | 119.9° | 120.0° |
| C34 | C36 | H28 | 119.9° | 120.0° |
| C36 | C38 | C37 | 120.3° | 120.0° |
| C38 | C36 | H28 | 119.9° | 120.0° |
| C36 | C38 | H30 | 119.9° | 120.0° |
| C27 | C28 | C29 | 109.4° | 109.5° |
| C28 | C27 | C12 | 109.6° | 109.5° |
| C28 | C27 | H33 | 109.4° | 109.5° |
| C28 | C27 | H34 | 109.5° | 109.5° |
| C27 | C28 | H35 | 109.5° | 109.5° |
| C29 | C28 | H35 | 109.5° | 109.5° |
| C28 | C29 | H39 | 109.5° | 109.5° |
| C28 | C29 | H40 | 109.5° | 109.5° |
| C28 | C29 | H41 | 109.5° | 109.5° |
| C27 | C12 | N11 | 109.5° | 109.5° |
| C27 | C12 | H32 | 109.1° | 109.4° |
| C12 | C27 | H33 | 109.4° | 109.4° |
| C12 | C27 | H34 | 109.4° | 109.5° |
| C12 | N11 | C10 | 120.1° | 120.0° |
| C12 | N11 | H31 | 119.9° | 120.0° |
| N11 | C12 | H32 | 110.2° | 109.5° |
| C34 | C33 | C32 | 119.9° | 120.0° |
| C34 | C33 | C35 | 120.3° | 120.0° |
| C33 | C34 | H26 | 119.9° | 120.0° |
| C38 | C37 | C35 | 120.2° | 120.0° |
| C38 | C37 | H29 | 119.9° | 120.1° |
| C37 | C38 | H30 | 119.9° | 120.0° |
| N11 | C10 | O31 | 120.2° | 120.0° |
| N11 | C10 | C09 | 119.8° | 120.0° |
| C10 | N11 | H31 | 119.9° | 120.0° |
| C32 | C33 | C35 | 119.8° | 120.0° |
| C33 | C32 | C09 | 109.4° | 109.5° |
| C33 | C32 | H24 | 109.5° | 109.5° |
| C33 | C32 | H25 | 109.5° | 109.5° |
| C33 | C35 | C37 | 118.9° | 120.0° |
| C33 | C35 | H27 | 120.5° | 120.0° |
| C37 | C35 | H27 | 120.6° | 120.0° |
| C35 | C37 | H29 | 119.9° | 119.9° |
| C32 | C09 | C10 | 109.4° | 109.5° |
| C32 | C09 | C08 | 109.4° | 109.5° |
| C32 | C09 | H23 | 109.5° | 109.5° |
| C09 | C32 | H24 | 109.5° | 109.5° |
| C09 | C32 | H25 | 109.5° | 109.4° |
| O31 | C10 | C09 | 120.1° | 120.0° |
| C10 | C09 | C08 | 109.7° | 109.5° |
| C10 | C09 | H23 | 109.4° | 109.5° |
| C09 | C08 | C07 | 109.4° | 109.5° |
| C09 | C08 | H21 | 109.5° | 109.4° |
| C09 | C08 | H22 | 109.5° | 109.5° |
| C08 | C09 | H23 | 109.4° | 109.4° |
| C08 | C07 | O39 | 109.4° | 109.5° |
| C08 | C07 | C06 | 109.6° | 109.5° |
| C08 | C07 | H12 | 108.8° | 109.4° |
| C07 | C08 | H21 | 109.5° | 109.5° |
| C07 | C08 | H22 | 109.5° | 109.5° |
| C49 | C02 | O03 | 109.5° | 109.5° |
| C49 | C02 | C48 | 109.4° | 109.4° |
| C49 | C02 | C01 | 109.5° | 109.5° |
| C02 | C49 | H7 | 109.5° | 109.5° |
| C02 | C49 | H8 | 109.4° | 109.5° |
| C02 | C49 | H9 | 109.4° | 109.5° |
| O39 | C07 | C06 | 109.5° | 109.5° |
| O39 | C07 | H12 | 110.6° | 109.5° |
| C07 | O39 | H13 | 109.5° | 114.0° |
| C07 | C06 | N05 | 109.4° | 109.5° |
| C07 | C06 | C40 | 109.5° | 109.5° |
| C07 | C06 | H11 | 109.1° | 109.5° |
| C06 | C07 | H12 | 108.8° | 109.5° |
| C02 | O03 | C04 | 114.0° | 117.0° |
| O03 | C02 | C48 | 109.5° | 109.5° |
| O03 | C02 | C01 | 109.5° | 109.5° |
| O03 | C04 | N05 | 120.0° | 120.0° |
| O03 | C04 | O47 | 120.0° | 120.0° |
| C48 | C02 | C01 | 109.4° | 109.4° |
| C02 | C48 | H4 | 109.5° | 109.4° |
| C02 | C48 | H5 | 109.5° | 109.5° |
| C02 | C48 | H6 | 109.4° | 109.4° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| N05 | C04 | O47 | 120.0° | 119.9° |
| C04 | N05 | C06 | 119.9° | 120.1° |
| C04 | N05 | H10 | 120.0° | 120.0° |
| N05 | C06 | C40 | 109.5° | 109.5° |
| C06 | N05 | H10 | 120.0° | 120.0° |
| N05 | C06 | H11 | 110.1° | 109.4° |
| C06 | C40 | C41 | 109.6° | 109.5° |
| C40 | C06 | H11 | 109.1° | 109.5° |
| C06 | C40 | H14 | 109.4° | 109.5° |
| C06 | C40 | H15 | 109.4° | 109.4° |
| C40 | C41 | C42 | 120.5° | 120.0° |
| C40 | C41 | C43 | 120.6° | 120.0° |
| C41 | C40 | H14 | 109.4° | 109.5° |
| C41 | C40 | H15 | 109.4° | 109.5° |
| C41 | C42 | C44 | 118.9° | 120.0° |
| C42 | C41 | C43 | 118.9° | 120.0° |
| C41 | C42 | H16 | 120.5° | 120.0° |
| C42 | C44 | C46 | 118.7° | 120.0° |
| C44 | C42 | H16 | 120.5° | 120.0° |
| C42 | C44 | H18 | 120.6° | 120.0° |
| C41 | C43 | C45 | 125.2° | 120.0° |
| C41 | C43 | H17 | 117.4° | 120.0° |
| C44 | C46 | C45 | 119.2° | 120.0° |
| C46 | C44 | H18 | 120.7° | 120.0° |
| C44 | C46 | H20 | 120.4° | 120.0° |
| C43 | C45 | C46 | 119.0° | 120.0° |
| C45 | C43 | H17 | 117.4° | 120.0° |
| C43 | C45 | H19 | 120.5° | 120.0° |
| C46 | C45 | H19 | 120.5° | 120.0° |
| C45 | C46 | H20 | 120.4° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H4 | C48 | H5 | 109.5° | 109.5° |
| H4 | C48 | H6 | 109.5° | 109.5° |
| H5 | C48 | H6 | 109.5° | 109.5° |
| H7 | C49 | H8 | 109.5° | 109.4° |
| H7 | C49 | H9 | 109.5° | 109.5° |
| H8 | C49 | H9 | 109.5° | 109.5° |
| H14 | C40 | H15 | 109.5° | 109.5° |
| H21 | C08 | H22 | 109.5° | 109.5° |
| H24 | C32 | H25 | 109.5° | 109.4° |
| H33 | C27 | H34 | 109.5° | 109.5° |
| H36 | C30 | H37 | 109.4° | 109.5° |
| H36 | C30 | H38 | 109.4° | 109.5° |
| H37 | C30 | H38 | 109.5° | 109.5° |
| H39 | C29 | H40 | 109.5° | 109.5° |
| H39 | C29 | H41 | 109.5° | 109.5° |
| H40 | C29 | H41 | 109.5° | 109.4° |
| H44 | C19 | H45 | 109.5° | 109.5° |
| H51 | N17 | H52 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | C16 | O18 | C15 | 180.0° | 179.9° |
| N17 | C16 | C15 | C19 | 37.2° | 60.0° |
| N17 | C16 | C15 | N14 | 157.2° | 179.9° |
| N17 | C16 | C15 | H43 | 82.2° | 60.0° |
| C16 | N17 | H51 | H52 | 180.0° | 179.9° |
| C24 | C22 | C20 | H46 | 180.0° | 179.9° |
| C22 | C24 | C25 | H48 | 180.0° | 179.9° |
| C24 | C22 | C20 | C19 | 180.0° | 180.0° |
| C24 | C22 | C20 | C21 | 0.0° | 0.3° |
| C22 | C24 | C25 | C23 | 0.0° | 0.2° |
| C22 | C24 | C25 | H50 | 180.0° | 180.0° |
| C20 | C22 | C24 | C25 | 0.0° | 0.1° |
| C22 | C20 | C19 | C15 | 111.2° | 89.7° |
| C22 | C20 | C19 | C21 | 179.9° | 179.7° |
| C22 | C20 | C21 | C23 | 0.0° | 0.2° |
| C22 | C20 | C19 | H44 | 8.8° | 150.3° |
| C22 | C20 | C19 | H45 | 128.8° | 30.3° |
| C22 | C20 | C21 | H47 | 180.0° | 179.7° |
| C20 | C22 | C24 | H48 | 180.0° | 180.0° |
| O18 | C16 | C15 | C19 | 142.8° | 120.0° |
| O18 | C16 | C15 | N14 | 22.9° | 0.0° |
| O18 | C16 | C15 | H43 | 97.8° | 120.0° |
| O18 | C16 | N17 | H51 | 0.0° | 0.1° |
| O18 | C16 | N17 | H52 | 180.0° | 180.0° |
| C16 | C15 | C19 | N14 | 120.0° | 120.0° |
| C16 | C15 | C19 | H43 | 119.4° | 120.0° |
| C16 | C15 | C19 | C20 | 62.4° | 175.0° |
| C16 | C15 | N14 | H43 | 120.0° | 120.0° |
| C16 | C15 | N14 | C13 | 138.1° | 85.0° |
| C16 | C15 | N14 | H42 | 41.9° | 95.0° |
| C16 | C15 | C19 | H44 | 57.6° | 65.0° |
| C16 | C15 | C19 | H45 | 177.6° | 55.0° |
| C15 | C16 | N17 | H51 | 180.0° | 180.0° |
| C15 | C16 | N17 | H52 | 0.0° | 0.1° |
| C24 | C25 | C23 | H50 | 180.0° | 179.8° |
| C24 | C25 | C23 | C21 | 0.1° | 0.2° |
| C25 | C24 | C22 | H46 | 180.0° | 180.0° |
| C24 | C25 | C23 | H49 | 180.0° | 179.7° |
| C15 | C19 | C20 | H44 | 120.0° | 120.0° |
| C15 | C19 | C20 | H45 | 120.0° | 120.0° |
| C19 | C15 | N14 | H43 | 120.0° | 120.0° |
| C15 | C19 | C20 | C21 | 68.8° | 90.0° |
| C19 | C15 | N14 | C13 | 101.9° | 155.0° |
| C19 | C15 | N14 | H42 | 78.1° | 25.0° |
| C15 | C19 | H44 | H45 | 120.0° | 120.0° |
| C20 | C19 | C15 | N14 | 57.6° | 65.0° |
| C19 | C20 | C21 | C23 | 180.0° | 180.0° |
| C20 | C19 | C15 | H43 | 178.2° | 55.1° |
| C20 | C19 | H44 | H45 | 120.0° | 120.0° |
| C19 | C20 | C22 | H46 | 0.0° | 0.1° |
| C19 | C20 | C21 | H47 | 0.0° | 0.1° |
| C15 | N14 | C13 | H42 | 180.0° | 180.0° |
| C15 | N14 | C13 | O26 | 0.0° | 0.0° |
| C15 | N14 | C13 | C12 | 179.9° | 180.0° |
| N14 | C15 | C19 | H44 | 177.6° | 55.0° |
| N14 | C15 | C19 | H45 | 62.4° | 175.0° |
| C20 | C21 | C23 | C25 | 0.0° | 0.0° |
| C20 | C21 | C23 | H47 | 180.0° | 179.9° |
| C21 | C20 | C19 | H44 | 171.2° | 30.0° |
| C21 | C20 | C19 | H45 | 51.2° | 150.0° |
| C21 | C20 | C22 | H46 | 180.0° | 179.8° |
| C20 | C21 | C23 | H49 | 180.0° | 179.9° |
| C25 | C23 | C21 | H49 | 180.0° | 180.0° |
| C25 | C23 | C21 | H47 | 180.0° | 179.9° |
| C23 | C25 | C24 | H48 | 179.9° | 179.8° |
| N14 | C13 | O26 | C12 | 179.9° | 180.0° |
| N14 | C13 | C12 | C27 | 107.2° | 84.7° |
| N14 | C13 | C12 | N11 | 132.7° | 155.3° |
| N14 | C13 | C12 | H32 | 12.2° | 35.3° |
| C13 | N14 | C15 | H43 | 18.1° | 34.9° |
| C21 | C23 | C25 | H50 | 180.0° | 180.0° |
| O26 | C13 | C12 | C27 | 72.9° | 95.3° |
| O26 | C13 | C12 | N11 | 47.1° | 24.7° |
| O26 | C13 | C12 | H32 | 167.7° | 144.7° |
| O26 | C13 | N14 | H42 | 180.0° | 180.0° |
| C13 | C12 | C27 | C28 | 47.7° | 175.0° |
| C13 | C12 | C27 | N11 | 119.9° | 120.0° |
| C13 | C12 | C27 | H32 | 119.4° | 120.0° |
| C13 | C12 | N11 | H32 | 119.9° | 120.0° |
| C13 | C12 | N11 | C10 | 116.1° | 129.5° |
| C13 | C12 | N11 | H31 | 63.9° | 50.4° |
| C13 | C12 | C27 | H33 | 167.8° | 65.0° |
| C13 | C12 | C27 | H34 | 72.3° | 55.0° |
| C12 | C13 | N14 | H42 | 0.1° | 0.0° |
| C30 | C28 | C27 | C29 | 119.9° | 120.0° |
| C30 | C28 | C27 | H35 | 120.0° | 120.0° |
| C30 | C28 | C29 | H35 | 120.1° | 120.0° |
| C30 | C28 | C27 | C12 | 118.5° | 175.0° |
| C30 | C28 | C27 | H33 | 121.5° | 55.0° |
| C30 | C28 | C27 | H34 | 1.5° | 65.0° |
| C28 | C30 | H36 | H37 | 120.0° | 120.0° |
| C28 | C30 | H36 | H38 | 120.0° | 120.0° |
| C28 | C30 | H37 | H38 | 120.0° | 120.0° |
| C30 | C28 | C29 | H39 | 180.0° | 60.0° |
| C30 | C28 | C29 | H40 | 60.0° | 180.0° |
| C30 | C28 | C29 | H41 | 60.0° | 60.0° |
| C34 | C36 | C38 | H28 | 180.0° | 179.9° |
| C36 | C34 | C33 | H26 | 180.0° | 180.0° |
| C34 | C36 | C38 | C37 | 0.0° | 0.3° |
| C36 | C34 | C33 | C32 | 180.0° | 180.0° |
| C36 | C34 | C33 | C35 | 0.0° | 0.2° |
| C34 | C36 | C38 | H30 | 180.0° | 179.9° |
| C38 | C36 | C34 | C33 | 0.0° | 0.0° |
| C36 | C38 | C37 | H30 | 180.0° | 179.7° |
| C36 | C38 | C37 | C35 | 0.0° | 0.4° |
| C38 | C36 | C34 | H26 | 180.0° | 180.0° |
| C36 | C38 | C37 | H29 | 179.9° | 179.7° |
| C27 | C28 | C29 | H35 | 120.1° | 120.0° |
| C28 | C27 | C12 | H33 | 120.0° | 120.0° |
| C28 | C27 | C12 | H34 | 120.1° | 120.0° |
| C28 | C27 | C12 | N11 | 72.1° | 65.0° |
| C28 | C27 | C12 | H32 | 167.2° | 55.0° |
| C28 | C27 | H33 | H34 | 120.0° | 120.0° |
| C27 | C28 | C30 | H36 | 180.0° | 60.0° |
| C27 | C28 | C30 | H37 | 60.0° | 180.0° |
| C27 | C28 | C30 | H38 | 60.0° | 60.0° |
| C27 | C28 | C29 | H39 | 60.1° | 60.0° |
| C27 | C28 | C29 | H40 | 179.9° | 60.0° |
| C27 | C28 | C29 | H41 | 59.9° | 180.0° |
| C29 | C28 | C27 | C12 | 121.6° | 65.0° |
| C29 | C28 | C27 | H33 | 1.6° | 175.0° |
| C29 | C28 | C27 | H34 | 118.3° | 55.0° |
| C29 | C28 | C30 | H36 | 60.1° | 60.0° |
| C29 | C28 | C30 | H37 | 179.9° | 60.0° |
| C29 | C28 | C30 | H38 | 59.9° | 180.0° |
| C28 | C29 | H39 | H40 | 120.0° | 120.0° |
| C28 | C29 | H39 | H41 | 120.0° | 120.0° |
| C28 | C29 | H40 | H41 | 120.0° | 120.0° |
| C27 | C12 | N11 | H32 | 120.0° | 120.0° |
| C27 | C12 | N11 | C10 | 123.9° | 110.4° |
| C27 | C12 | N11 | H31 | 56.2° | 69.6° |
| C12 | C27 | H33 | H34 | 119.9° | 120.0° |
| C12 | C27 | C28 | H35 | 1.5° | 55.0° |
| C12 | N11 | C10 | H31 | 180.0° | 180.0° |
| C12 | N11 | C10 | O31 | 0.1° | 5.2° |
| C12 | N11 | C10 | C09 | 179.9° | 174.8° |
| N11 | C12 | C27 | H33 | 47.9° | 55.0° |
| N11 | C12 | C27 | H34 | 167.8° | 175.0° |
| C34 | C33 | C32 | C35 | 180.0° | 179.8° |
| C34 | C33 | C35 | C37 | 0.0° | 0.2° |
| C34 | C33 | C32 | C09 | 78.2° | 94.8° |
| C34 | C33 | C32 | H24 | 161.9° | 145.1° |
| C34 | C33 | C32 | H25 | 41.8° | 25.2° |
| C34 | C33 | C35 | H27 | 180.0° | 179.7° |
| C33 | C34 | C36 | H28 | 180.0° | 179.9° |
| C38 | C37 | C35 | C33 | 0.0° | 0.1° |
| C38 | C37 | C35 | H29 | 180.0° | 180.0° |
| C38 | C37 | C35 | H27 | 180.0° | 180.0° |
| C37 | C38 | C36 | H28 | 180.0° | 179.8° |
| N11 | C10 | C09 | C32 | 87.2° | 99.1° |
| N11 | C10 | O31 | C09 | 180.0° | 180.0° |
| N11 | C10 | C09 | C08 | 152.8° | 140.9° |
| N11 | C10 | C09 | H23 | 32.7° | 21.0° |
| C10 | N11 | C12 | H32 | 3.8° | 9.6° |
| C32 | C33 | C35 | C37 | 179.9° | 180.0° |
| C33 | C32 | C09 | H24 | 120.0° | 120.0° |
| C33 | C32 | C09 | H25 | 120.0° | 120.0° |
| C33 | C32 | C09 | C10 | 59.7° | 65.4° |
| C33 | C32 | C09 | C08 | 60.5° | 174.6° |
| C33 | C32 | C09 | H23 | 179.6° | 54.6° |
| C33 | C32 | H24 | H25 | 120.0° | 120.0° |
| C32 | C33 | C34 | H26 | 0.0° | 0.0° |
| C32 | C33 | C35 | H27 | 0.0° | 0.1° |
| C33 | C35 | C37 | H27 | 180.0° | 179.9° |
| C35 | C33 | C32 | C09 | 101.8° | 84.9° |
| C35 | C33 | C32 | H24 | 18.2° | 35.1° |
| C35 | C33 | C32 | H25 | 138.2° | 155.1° |
| C35 | C33 | C34 | H26 | 180.0° | 179.7° |
| C33 | C35 | C37 | H29 | 179.9° | 180.0° |
| C35 | C37 | C38 | H30 | 179.9° | 179.9° |
| C32 | C09 | C10 | O31 | 92.8° | 80.9° |
| C32 | C09 | C10 | C08 | 120.0° | 120.0° |
| C32 | C09 | C10 | H23 | 119.9° | 120.0° |
| C32 | C09 | C08 | H23 | 119.9° | 120.0° |
| C32 | C09 | C08 | C07 | 74.3° | 65.0° |
| C32 | C09 | C08 | H21 | 165.7° | 55.0° |
| C32 | C09 | C08 | H22 | 45.7° | 175.0° |
| C09 | C32 | H24 | H25 | 120.0° | 120.0° |
| O31 | C10 | C09 | C08 | 27.2° | 39.1° |
| O31 | C10 | C09 | H23 | 147.3° | 159.0° |
| O31 | C10 | N11 | H31 | 179.9° | 174.8° |
| C10 | C09 | C08 | H23 | 120.1° | 120.0° |
| C10 | C09 | C08 | C07 | 165.8° | 175.0° |
| C10 | C09 | C08 | H21 | 45.7° | 65.0° |
| C10 | C09 | C08 | H22 | 74.3° | 55.0° |
| C10 | C09 | C32 | H24 | 179.7° | 174.5° |
| C10 | C09 | C32 | H25 | 60.3° | 54.6° |
| C09 | C10 | N11 | H31 | 0.1° | 5.2° |
| C09 | C08 | C07 | H21 | 120.0° | 120.0° |
| C09 | C08 | C07 | H22 | 120.0° | 120.0° |
| C09 | C08 | C07 | O39 | 59.9° | 65.0° |
| C09 | C08 | C07 | C06 | 179.9° | 175.0° |
| C09 | C08 | C07 | H12 | 61.0° | 55.0° |
| C09 | C08 | H21 | H22 | 120.1° | 120.0° |
| C08 | C09 | C32 | H24 | 59.5° | 54.5° |
| C08 | C09 | C32 | H25 | 179.5° | 65.4° |
| C08 | C07 | O39 | C06 | 120.1° | 120.0° |
| C08 | C07 | O39 | H12 | 119.9° | 120.0° |
| C08 | C07 | C06 | H12 | 118.9° | 120.0° |
| C08 | C07 | C06 | N05 | 74.0° | 175.0° |
| C08 | C07 | C06 | C40 | 165.9° | 65.0° |
| C08 | C07 | C06 | H11 | 46.5° | 55.0° |
| C08 | C07 | O39 | H13 | 180.0° | 60.0° |
| C07 | C08 | H21 | H22 | 120.0° | 120.0° |
| C07 | C08 | C09 | H23 | 45.7° | 55.0° |
| C49 | C02 | O03 | C48 | 120.0° | 120.0° |
| C49 | C02 | O03 | C01 | 120.0° | 120.0° |
| C49 | C02 | O03 | C04 | 167.3° | 60.0° |
| C49 | C02 | C48 | C01 | 120.0° | 119.9° |
| C49 | C02 | C01 | H1 | 180.0° | 180.0° |
| C49 | C02 | C01 | H2 | 60.0° | 59.9° |
| C49 | C02 | C01 | H3 | 60.0° | 60.0° |
| C49 | C02 | C48 | H4 | 180.0° | 60.0° |
| C49 | C02 | C48 | H5 | 60.0° | 60.0° |
| C49 | C02 | C48 | H6 | 60.0° | 180.0° |
| C02 | C49 | H7 | H8 | 120.0° | 120.0° |
| C02 | C49 | H7 | H9 | 120.0° | 120.0° |
| C02 | C49 | H8 | H9 | 120.0° | 120.1° |
| O39 | C07 | C06 | H12 | 121.0° | 120.0° |
| O39 | C07 | C06 | N05 | 165.9° | 65.0° |
| O39 | C07 | C06 | C40 | 45.9° | 55.0° |
| O39 | C07 | C06 | H11 | 73.5° | 175.0° |
| O39 | C07 | C08 | H21 | 60.1° | 175.0° |
| O39 | C07 | C08 | H22 | 179.9° | 55.0° |
| C07 | C06 | N05 | C04 | 107.3° | 155.0° |
| C07 | C06 | N05 | C40 | 120.0° | 120.0° |
| C07 | C06 | N05 | H11 | 119.9° | 120.0° |
| C07 | C06 | C40 | H11 | 119.4° | 120.1° |
| C07 | C06 | C40 | C41 | 153.0° | 175.0° |
| C07 | C06 | N05 | H10 | 72.7° | 25.0° |
| C06 | C07 | O39 | H13 | 59.9° | 60.0° |
| C07 | C06 | C40 | H14 | 33.0° | 65.0° |
| C07 | C06 | C40 | H15 | 87.0° | 55.0° |
| C06 | C07 | C08 | H21 | 60.1° | 55.0° |
| C06 | C07 | C08 | H22 | 60.0° | 65.0° |
| O03 | C02 | C48 | C01 | 120.0° | 120.0° |
| C02 | O03 | C04 | N05 | 149.9° | 180.0° |
| C02 | O03 | C04 | O47 | 30.0° | 0.3° |
| O03 | C02 | C01 | H1 | 59.9° | 60.0° |
| O03 | C02 | C01 | H2 | 179.9° | 180.0° |
| O03 | C02 | C01 | H3 | 60.1° | 60.0° |
| O03 | C02 | C48 | H4 | 60.0° | 60.0° |
| O03 | C02 | C48 | H5 | 60.0° | 180.0° |
| O03 | C02 | C48 | H6 | 180.0° | 59.9° |
| O03 | C02 | C49 | H7 | 180.0° | 60.0° |
| O03 | C02 | C49 | H8 | 60.0° | 179.9° |
| O03 | C02 | C49 | H9 | 60.0° | 60.0° |
| C04 | O03 | C02 | C48 | 72.8° | 180.0° |
| C04 | O03 | C02 | C01 | 47.2° | 60.0° |
| O03 | C04 | N05 | O47 | 180.0° | 179.7° |
| O03 | C04 | N05 | C06 | 155.1° | 179.7° |
| O03 | C04 | N05 | H10 | 25.0° | 0.3° |
| C48 | C02 | C01 | H1 | 60.1° | 60.1° |
| C48 | C02 | C01 | H2 | 59.9° | 60.0° |
| C48 | C02 | C01 | H3 | 180.0° | 179.9° |
| C02 | C48 | H4 | H5 | 120.0° | 120.0° |
| C02 | C48 | H4 | H6 | 120.0° | 119.9° |
| C02 | C48 | H5 | H6 | 120.0° | 120.0° |
| C48 | C02 | C49 | H7 | 60.0° | 179.9° |
| C48 | C02 | C49 | H8 | 60.0° | 60.0° |
| C48 | C02 | C49 | H9 | 180.0° | 60.1° |
| C02 | C01 | H1 | H2 | 120.0° | 120.1° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C48 | H4 | 60.0° | 180.0° |
| C01 | C02 | C48 | H5 | 180.0° | 60.0° |
| C01 | C02 | C48 | H6 | 60.0° | 60.1° |
| C01 | C02 | C49 | H7 | 59.9° | 60.0° |
| C01 | C02 | C49 | H8 | 179.9° | 59.9° |
| C01 | C02 | C49 | H9 | 60.1° | 180.0° |
| C04 | N05 | C06 | H10 | 180.0° | 180.0° |
| C04 | N05 | C06 | C40 | 132.6° | 85.0° |
| C04 | N05 | C06 | H11 | 12.6° | 35.0° |
| O47 | C04 | N05 | C06 | 24.9° | 0.0° |
| O47 | C04 | N05 | H10 | 155.0° | 180.0° |
| N05 | C06 | C40 | H11 | 120.6° | 119.9° |
| N05 | C06 | C40 | C41 | 33.0° | 65.0° |
| N05 | C06 | C07 | H12 | 44.9° | 55.0° |
| N05 | C06 | C40 | H14 | 87.0° | 55.1° |
| N05 | C06 | C40 | H15 | 153.0° | 175.0° |
| C06 | C40 | C41 | H14 | 120.0° | 120.0° |
| C06 | C40 | C41 | H15 | 120.0° | 120.0° |
| C06 | C40 | C41 | C42 | 75.6° | 89.7° |
| C06 | C40 | C41 | C43 | 104.3° | 90.0° |
| C40 | C06 | N05 | H10 | 47.4° | 95.0° |
| C40 | C06 | C07 | H12 | 75.2° | 175.0° |
| C06 | C40 | H14 | H15 | 120.0° | 120.0° |
| C40 | C41 | C42 | C43 | 179.9° | 179.7° |
| C40 | C41 | C42 | C44 | 179.9° | 180.0° |
| C40 | C41 | C43 | C45 | 180.0° | 180.0° |
| C41 | C40 | C06 | H11 | 87.6° | 54.9° |
| C41 | C40 | H14 | H15 | 119.9° | 120.0° |
| C40 | C41 | C42 | H16 | 0.1° | 0.0° |
| C40 | C41 | C43 | H17 | 0.0° | 0.0° |
| C41 | C42 | C44 | H16 | 180.0° | 179.9° |
| C41 | C42 | C44 | C46 | 0.0° | 0.1° |
| C42 | C41 | C43 | C45 | 0.0° | 0.3° |
| C42 | C41 | C40 | H14 | 44.4° | 150.3° |
| C42 | C41 | C40 | H15 | 164.3° | 30.3° |
| C42 | C41 | C43 | H17 | 180.0° | 179.7° |
| C41 | C42 | C44 | H18 | 179.9° | 180.0° |
| C44 | C42 | C41 | C43 | 0.0° | 0.3° |
| C42 | C44 | C46 | H18 | 180.0° | 179.9° |
| C42 | C44 | C46 | C45 | 0.1° | 0.2° |
| C42 | C44 | C46 | H20 | 179.9° | 180.0° |
| C41 | C43 | C45 | H17 | 180.0° | 179.9° |
| C41 | C43 | C45 | C46 | 0.0° | 0.1° |
| C43 | C41 | C40 | H14 | 135.7° | 30.0° |
| C43 | C41 | C40 | H15 | 15.7° | 150.0° |
| C43 | C41 | C42 | H16 | 180.0° | 179.8° |
| C41 | C43 | C45 | H19 | 180.0° | 180.0° |
| C44 | C46 | C45 | C43 | 0.1° | 0.2° |
| C44 | C46 | C45 | H20 | 180.0° | 179.8° |
| C46 | C44 | C42 | H16 | 179.9° | 180.0° |
| C44 | C46 | C45 | H19 | 179.9° | 179.7° |
| C43 | C45 | C46 | H19 | 180.0° | 179.9° |
| C43 | C45 | C46 | H20 | 179.9° | 180.0° |
| C46 | C45 | C43 | H17 | 180.0° | 180.0° |
| C45 | C46 | C44 | H18 | 179.9° | 179.7° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C48 | H5 | H6 | 120.0° | 120.0° |
| H7 | C49 | H8 | H9 | 120.0° | 120.0° |
| H10 | N05 | C06 | H11 | 167.4° | 145.0° |
| H11 | C06 | C07 | H12 | 165.4° | 65.0° |
| H11 | C06 | C40 | H14 | 152.4° | 175.0° |
| H11 | C06 | C40 | H15 | 32.4° | 65.0° |
| H12 | C07 | O39 | H13 | 60.1° | 180.0° |
| H12 | C07 | C08 | H21 | 179.0° | 65.0° |
| H12 | C07 | C08 | H22 | 58.9° | 175.0° |
| H16 | C42 | C44 | H18 | 0.1° | 0.1° |
| H17 | C43 | C45 | H19 | 0.0° | 0.1° |
| H18 | C44 | C46 | H20 | 0.1° | 0.0° |
| H19 | C45 | C46 | H20 | 0.0° | 0.1° |
| H21 | C08 | C09 | H23 | 74.3° | 175.0° |
| H22 | C08 | C09 | H23 | 165.6° | 65.0° |
| H23 | C09 | C32 | H24 | 60.4° | 65.4° |
| H23 | C09 | C32 | H25 | 59.6° | 174.6° |
| H26 | C34 | C36 | H28 | 0.0° | 0.1° |
| H27 | C35 | C37 | H29 | 0.1° | 0.0° |
| H28 | C36 | C38 | H30 | 0.0° | 0.1° |
| H29 | C37 | C38 | H30 | 0.1° | 0.0° |
| H31 | N11 | C12 | H32 | 176.2° | 170.4° |
| H32 | C12 | C27 | H33 | 72.8° | 175.0° |
| H32 | C12 | C27 | H34 | 47.1° | 65.0° |
| H33 | C27 | C28 | H35 | 118.5° | 65.0° |
| H34 | C27 | C28 | H35 | 121.6° | 175.0° |
| H35 | C28 | C30 | H36 | 60.0° | 180.0° |
| H35 | C28 | C30 | H37 | 60.0° | 60.0° |
| H35 | C28 | C30 | H38 | 179.9° | 60.0° |
| H35 | C28 | C29 | H39 | 59.9° | 180.0° |
| H35 | C28 | C29 | H40 | 60.1° | 60.0° |
| H35 | C28 | C29 | H41 | 179.9° | 60.0° |
| H36 | C30 | H37 | H38 | 119.9° | 120.0° |
| H39 | C29 | H40 | H41 | 120.0° | 120.0° |
| H42 | N14 | C15 | H43 | 161.9° | 145.0° |
| H43 | C15 | C19 | H44 | 61.8° | 175.0° |
| H43 | C15 | C19 | H45 | 58.2° | 65.0° |
| H46 | C22 | C24 | H48 | 0.0° | 0.1° |
| H47 | C21 | C23 | H49 | 0.0° | 0.0° |
| H48 | C24 | C25 | H50 | 0.0° | 0.0° |
| H49 | C23 | C25 | H50 | 0.0° | 0.1° |
