02U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.21Å | 1.24Å | |
| C | CH3 | sing | 1.51Å | 1.55Å | |
| CH3 | H1 | sing | 1.09Å | 1.10Å | |
| CH3 | H2 | sing | 1.09Å | 1.10Å | |
| C | OXT | sing | 1.34Å | 63.26Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å | |
| CH3 | C1 | sing | 1.53Å | 64.67Å | |
| C1 | C2 | sing | 1.53Å | 0.00Å | |
| C2 | C3 | sing | 1.53Å | 0.00Å | |
| C3 | C4 | sing | 1.53Å | 0.00Å | |
| C4 | C5 | sing | 1.53Å | 0.00Å | |
| C5 | C6 | sing | 1.53Å | 0.00Å | |
| C6 | C7 | sing | 1.51Å | 0.00Å | |
| C7 | C8 | doub | 1.31Å | 0.00Å | |
| C8 | C9 | sing | 1.51Å | 0.00Å | |
| C9 | C10 | sing | 1.53Å | 0.00Å | |
| C10 | C11 | sing | 1.53Å | 0.00Å | |
| C11 | C12 | sing | 1.53Å | 0.00Å | |
| C12 | C13 | sing | 1.53Å | 0.00Å | |
| C12 | C14 | sing | 1.53Å | 0.00Å | |
| C14 | C15 | sing | 1.53Å | 0.00Å | |
| C1 | H3 | sing | 1.09Å | 0.00Å | |
| C1 | H4 | sing | 1.09Å | 0.00Å | |
| C2 | H5 | sing | 1.09Å | 0.00Å | |
| C2 | H6 | sing | 1.09Å | 0.00Å | |
| C3 | H7 | sing | 1.09Å | 0.00Å | |
| C3 | H8 | sing | 1.09Å | 0.00Å | |
| C4 | H9 | sing | 1.09Å | 0.00Å | |
| C4 | H10 | sing | 1.09Å | 0.00Å | |
| C5 | H11 | sing | 1.09Å | 0.00Å | |
| C5 | H12 | sing | 1.09Å | 0.00Å | |
| C6 | H13 | sing | 1.09Å | 0.00Å | |
| C6 | H14 | sing | 1.09Å | 0.00Å | |
| C7 | H15 | sing | 1.08Å | 0.00Å | |
| C8 | H16 | sing | 1.08Å | 0.00Å | |
| C9 | H17 | sing | 1.09Å | 0.00Å | |
| C9 | H18 | sing | 1.09Å | 0.00Å | |
| C10 | H19 | sing | 1.09Å | 0.00Å | |
| C10 | H20 | sing | 1.09Å | 0.00Å | |
| C11 | H21 | sing | 1.09Å | 0.00Å | |
| C11 | H22 | sing | 1.09Å | 0.00Å | |
| C12 | H23 | sing | 1.09Å | 0.00Å | |
| C13 | H24 | sing | 1.09Å | 0.00Å | |
| C13 | H25 | sing | 1.09Å | 0.00Å | |
| C13 | H26 | sing | 1.09Å | 0.00Å | |
| C14 | H27 | sing | 1.09Å | 0.00Å | |
| C14 | H28 | sing | 1.09Å | 0.00Å | |
| C15 | H29 | sing | 1.09Å | 0.00Å | |
| C15 | H30 | sing | 1.09Å | 0.00Å | |
| C15 | H31 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CH3 | 119.3° | 120.0° |
| O | C | OXT | 84.3° | 120.0° |
| C | CH3 | H1 | 157.0° | 109.5° |
| C | CH3 | H2 | 157.0° | 109.5° |
| CH3 | C | OXT | 155.5° | 120.0° |
| C | CH3 | C1 | 23.9° | 109.5° |
| H1 | CH3 | H2 | 39.6° | 109.5° |
| H1 | CH3 | C1 | 157.0° | 109.4° |
| H2 | CH3 | C1 | 157.0° | 109.5° |
| C | OXT | HXT | 90.0° | 117.0° |
| CH3 | C1 | C2 | 90.0° | 109.5° |
| CH3 | C1 | H3 | 90.0° | 109.4° |
| CH3 | C1 | H4 | 90.0° | 109.5° |
| C1 | C2 | C3 | 90.0° | 109.5° |
| C2 | C1 | H3 | 90.0° | 109.5° |
| C2 | C1 | H4 | 90.0° | 109.5° |
| C1 | C2 | H5 | 90.0° | 109.4° |
| C1 | C2 | H6 | 90.0° | 109.5° |
| C2 | C3 | C4 | 90.0° | 109.5° |
| C3 | C2 | H5 | 90.0° | 109.5° |
| C3 | C2 | H6 | 90.0° | 109.5° |
| C2 | C3 | H7 | 90.0° | 109.4° |
| C2 | C3 | H8 | 90.0° | 109.5° |
| C3 | C4 | C5 | 90.0° | 109.4° |
| C4 | C3 | H7 | 90.0° | 109.4° |
| C4 | C3 | H8 | 90.0° | 109.6° |
| C3 | C4 | H9 | 90.0° | 109.4° |
| C3 | C4 | H10 | 90.0° | 109.6° |
| C4 | C5 | C6 | 90.0° | 109.5° |
| C5 | C4 | H9 | 90.0° | 109.5° |
| C5 | C4 | H10 | 90.0° | 109.4° |
| C4 | C5 | H11 | 90.0° | 109.5° |
| C4 | C5 | H12 | 90.0° | 109.5° |
| C5 | C6 | C7 | 90.0° | 109.5° |
| C6 | C5 | H11 | 90.0° | 109.5° |
| C6 | C5 | H12 | 90.0° | 109.4° |
| C5 | C6 | H13 | 90.0° | 109.5° |
| C5 | C6 | H14 | 90.0° | 109.5° |
| C6 | C7 | C8 | 90.0° | 120.0° |
| C7 | C6 | H13 | 90.0° | 109.5° |
| C7 | C6 | H14 | 90.0° | 109.5° |
| C6 | C7 | H15 | 90.0° | 119.9° |
| C7 | C8 | C9 | 90.0° | 120.0° |
| C8 | C7 | H15 | 90.0° | 120.1° |
| C7 | C8 | H16 | 90.0° | 120.0° |
| C8 | C9 | C10 | 90.0° | 109.5° |
| C9 | C8 | H16 | 90.0° | 120.0° |
| C8 | C9 | H17 | 90.0° | 109.5° |
| C8 | C9 | H18 | 90.0° | 109.5° |
| C9 | C10 | C11 | 90.0° | 109.5° |
| C10 | C9 | H17 | 90.0° | 109.5° |
| C10 | C9 | H18 | 90.0° | 109.4° |
| C9 | C10 | H19 | 90.0° | 109.5° |
| C9 | C10 | H20 | 90.0° | 109.5° |
| C10 | C11 | C12 | 90.0° | 109.5° |
| C11 | C10 | H19 | 90.0° | 109.4° |
| C11 | C10 | H20 | 90.0° | 109.4° |
| C10 | C11 | H21 | 90.0° | 109.5° |
| C10 | C11 | H22 | 90.0° | 109.5° |
| C11 | C12 | C13 | 90.0° | 109.5° |
| C11 | C12 | C14 | 90.0° | 109.5° |
| C12 | C11 | H21 | 90.0° | 109.5° |
| C12 | C11 | H22 | 90.0° | 109.4° |
| C11 | C12 | H23 | 90.0° | 109.5° |
| C13 | C12 | C14 | 90.0° | 109.4° |
| C13 | C12 | H23 | 90.0° | 109.5° |
| C12 | C13 | H24 | 90.0° | 109.5° |
| C12 | C13 | H25 | 90.0° | 109.5° |
| C12 | C13 | H26 | 90.0° | 109.4° |
| C12 | C14 | C15 | 90.0° | 109.5° |
| C14 | C12 | H23 | 90.0° | 109.4° |
| C12 | C14 | H27 | 90.0° | 109.5° |
| C12 | C14 | H28 | 90.0° | 109.4° |
| C15 | C14 | H27 | 90.0° | 109.5° |
| C15 | C14 | H28 | 90.0° | 109.5° |
| C14 | C15 | H29 | 90.0° | 109.5° |
| C14 | C15 | H30 | 90.0° | 109.5° |
| C14 | C15 | H31 | 90.0° | 109.4° |
| H3 | C1 | H4 | 90.0° | 109.4° |
| H5 | C2 | H6 | 90.0° | 109.4° |
| H7 | C3 | H8 | 90.0° | 109.5° |
| H9 | C4 | H10 | 90.0° | 109.5° |
| H11 | C5 | H12 | 90.0° | 109.5° |
| H13 | C6 | H14 | 90.0° | 109.4° |
| H17 | C9 | H18 | 90.0° | 109.5° |
| H19 | C10 | H20 | 90.0° | 109.5° |
| H21 | C11 | H22 | 90.0° | 109.5° |
| H24 | C13 | H25 | 90.0° | 109.5° |
| H24 | C13 | H26 | 90.0° | 109.5° |
| H25 | C13 | H26 | 90.0° | 109.5° |
| H27 | C14 | H28 | 90.0° | 109.5° |
| H29 | C15 | H30 | 90.0° | 109.5° |
| H29 | C15 | H31 | 90.0° | 109.4° |
| H30 | C15 | H31 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CH3 | OXT | 163.4° | 179.7° |
| O | C | CH3 | H1 | 76.6° | 120.0° |
| O | C | CH3 | H2 | 43.4° | 120.0° |
| O | C | OXT | HXT | 90.0° | 0.0° |
| O | C | CH3 | C1 | 163.4° | 0.0° |
| C | CH3 | H1 | H2 | 147.9° | 120.0° |
| C | CH3 | H1 | C1 | 64.2° | 120.0° |
| C | CH3 | H2 | C1 | 64.2° | 120.0° |
| CH3 | C | OXT | HXT | 90.0° | 179.7° |
| C | CH3 | C1 | C2 | 90.0° | 180.0° |
| C | CH3 | C1 | H3 | 90.0° | 60.0° |
| C | CH3 | C1 | H4 | 90.0° | 59.9° |
| H1 | CH3 | H2 | C1 | 147.9° | 120.0° |
| H1 | CH3 | C | OXT | 120.0° | 60.3° |
| H1 | CH3 | C1 | C2 | 90.0° | 60.0° |
| H1 | CH3 | C1 | H3 | 90.0° | 179.9° |
| H1 | CH3 | C1 | H4 | 90.0° | 60.0° |
| H2 | CH3 | C | OXT | 120.0° | 59.7° |
| H2 | CH3 | C1 | C2 | 90.0° | 60.0° |
| H2 | CH3 | C1 | H3 | 90.0° | 60.0° |
| H2 | CH3 | C1 | H4 | 90.0° | 180.0° |
| OXT | C | CH3 | C1 | 0.0° | 179.7° |
| CH3 | C1 | C2 | H3 | 90.0° | 120.0° |
| CH3 | C1 | C2 | H4 | 90.0° | 120.1° |
| CH3 | C1 | C2 | C3 | 90.0° | 180.0° |
| CH3 | C1 | H3 | H4 | 90.0° | 120.0° |
| CH3 | C1 | C2 | H5 | 90.0° | 60.0° |
| CH3 | C1 | C2 | H6 | 90.0° | 59.9° |
| C1 | C2 | C3 | H5 | 90.0° | 120.0° |
| C1 | C2 | C3 | H6 | 90.0° | 120.1° |
| C1 | C2 | C3 | C4 | 90.0° | 180.0° |
| C2 | C1 | H3 | H4 | 90.0° | 120.0° |
| C1 | C2 | H5 | H6 | 90.0° | 119.9° |
| C1 | C2 | C3 | H7 | 90.0° | 60.0° |
| C1 | C2 | C3 | H8 | 90.0° | 59.9° |
| C2 | C3 | C4 | H7 | 90.0° | 119.9° |
| C2 | C3 | C4 | H8 | 90.0° | 120.0° |
| C2 | C3 | C4 | C5 | 90.0° | 180.0° |
| C3 | C2 | C1 | H3 | 90.0° | 60.0° |
| C3 | C2 | C1 | H4 | 90.0° | 59.9° |
| C3 | C2 | H5 | H6 | 90.0° | 120.0° |
| C2 | C3 | H7 | H8 | 90.0° | 120.0° |
| C2 | C3 | C4 | H9 | 90.0° | 60.1° |
| C2 | C3 | C4 | H10 | 90.0° | 60.0° |
| C3 | C4 | C5 | H9 | 90.0° | 119.9° |
| C3 | C4 | C5 | H10 | 90.0° | 120.1° |
| C3 | C4 | C5 | C6 | 90.0° | 179.9° |
| C4 | C3 | C2 | H5 | 90.0° | 60.0° |
| C4 | C3 | C2 | H6 | 90.0° | 59.9° |
| C4 | C3 | H7 | H8 | 90.0° | 120.1° |
| C3 | C4 | H9 | H10 | 90.0° | 120.1° |
| C3 | C4 | C5 | H11 | 90.0° | 60.0° |
| C3 | C4 | C5 | H12 | 90.0° | 60.0° |
| C4 | C5 | C6 | H11 | 90.0° | 120.1° |
| C4 | C5 | C6 | H12 | 90.0° | 120.0° |
| C4 | C5 | C6 | C7 | 90.0° | 180.0° |
| C5 | C4 | C3 | H7 | 90.0° | 60.0° |
| C5 | C4 | C3 | H8 | 90.0° | 60.0° |
| C5 | C4 | H9 | H10 | 90.0° | 120.0° |
| C4 | C5 | H11 | H12 | 90.0° | 120.0° |
| C4 | C5 | C6 | H13 | 90.0° | 60.0° |
| C4 | C5 | C6 | H14 | 90.0° | 60.0° |
| C5 | C6 | C7 | H13 | 90.0° | 120.1° |
| C5 | C6 | C7 | H14 | 90.0° | 120.0° |
| C5 | C6 | C7 | C8 | 90.0° | 125.0° |
| C6 | C5 | C4 | H9 | 90.0° | 60.0° |
| C6 | C5 | C4 | H10 | 90.0° | 60.0° |
| C6 | C5 | H11 | H12 | 90.0° | 120.0° |
| C5 | C6 | H13 | H14 | 90.0° | 120.0° |
| C5 | C6 | C7 | H15 | 90.0° | 55.0° |
| C6 | C7 | C8 | H15 | 90.0° | 180.0° |
| C6 | C7 | C8 | C9 | 90.0° | 180.0° |
| C7 | C6 | C5 | H11 | 90.0° | 59.9° |
| C7 | C6 | C5 | H12 | 90.0° | 60.0° |
| C7 | C6 | H13 | H14 | 90.0° | 120.0° |
| C6 | C7 | C8 | H16 | 90.0° | 0.0° |
| C7 | C8 | C9 | H16 | 90.0° | 180.0° |
| C7 | C8 | C9 | C10 | 90.0° | 125.0° |
| C8 | C7 | C6 | H13 | 90.0° | 4.9° |
| C8 | C7 | C6 | H14 | 90.0° | 115.0° |
| C7 | C8 | C9 | H17 | 90.0° | 115.0° |
| C7 | C8 | C9 | H18 | 90.0° | 5.1° |
| C8 | C9 | C10 | H17 | 90.0° | 120.0° |
| C8 | C9 | C10 | H18 | 90.0° | 120.0° |
| C8 | C9 | C10 | C11 | 90.0° | 180.0° |
| C9 | C8 | C7 | H15 | 90.0° | 0.0° |
| C8 | C9 | H17 | H18 | 90.0° | 120.1° |
| C8 | C9 | C10 | H19 | 90.0° | 60.0° |
| C8 | C9 | C10 | H20 | 90.0° | 60.0° |
| C9 | C10 | C11 | H19 | 90.0° | 120.0° |
| C9 | C10 | C11 | H20 | 90.0° | 120.0° |
| C9 | C10 | C11 | C12 | 90.0° | NaN° |
| C10 | C9 | C8 | H16 | 90.0° | 55.0° |
| C10 | C9 | H17 | H18 | 90.0° | 120.0° |
| C9 | C10 | H19 | H20 | 90.0° | 120.1° |
| C9 | C10 | C11 | H21 | 90.0° | 60.0° |
| C9 | C10 | C11 | H22 | 90.0° | 60.0° |
| C10 | C11 | C12 | H21 | 90.0° | 120.0° |
| C10 | C11 | C12 | H22 | 90.0° | 120.0° |
| C10 | C11 | C12 | C13 | 90.0° | 65.0° |
| C10 | C11 | C12 | C14 | 90.0° | 175.0° |
| C11 | C10 | C9 | H17 | 90.0° | 60.0° |
| C11 | C10 | C9 | H18 | 90.0° | 60.0° |
| C11 | C10 | H19 | H20 | 90.0° | 119.9° |
| C10 | C11 | H21 | H22 | 90.0° | 120.0° |
| C10 | C11 | C12 | H23 | 90.0° | 55.0° |
| C11 | C12 | C13 | C14 | 90.0° | 120.0° |
| C11 | C12 | C13 | H23 | 90.0° | 120.1° |
| C11 | C12 | C14 | H23 | 90.0° | 120.1° |
| C11 | C12 | C14 | C15 | 90.0° | 175.0° |
| C12 | C11 | C10 | H19 | 90.0° | 60.0° |
| C12 | C11 | C10 | H20 | 90.0° | 60.0° |
| C12 | C11 | H21 | H22 | 90.0° | 120.0° |
| C11 | C12 | C13 | H24 | 90.0° | 60.0° |
| C11 | C12 | C13 | H25 | 90.0° | 180.0° |
| C11 | C12 | C13 | H26 | 90.0° | 60.0° |
| C11 | C12 | C14 | H27 | 90.0° | 64.9° |
| C11 | C12 | C14 | H28 | 90.0° | 55.0° |
| C13 | C12 | C14 | H23 | 90.0° | 119.9° |
| C13 | C12 | C14 | C15 | 90.0° | 65.0° |
| C13 | C12 | C11 | H21 | 90.0° | 55.0° |
| C13 | C12 | C11 | H22 | 90.0° | 175.0° |
| C12 | C13 | H24 | H25 | 90.0° | 120.0° |
| C12 | C13 | H24 | H26 | 90.0° | 120.0° |
| C12 | C13 | H25 | H26 | 90.0° | 120.0° |
| C13 | C12 | C14 | H27 | 90.0° | 55.0° |
| C13 | C12 | C14 | H28 | 90.0° | 175.0° |
| C12 | C14 | C15 | H27 | 90.0° | 120.1° |
| C12 | C14 | C15 | H28 | 90.0° | 119.9° |
| C14 | C12 | C11 | H21 | 90.0° | 65.0° |
| C14 | C12 | C11 | H22 | 90.0° | 55.0° |
| C14 | C12 | C13 | H24 | 90.0° | 60.0° |
| C14 | C12 | C13 | H25 | 90.0° | 60.0° |
| C14 | C12 | C13 | H26 | 90.0° | 180.0° |
| C12 | C14 | H27 | H28 | 90.0° | 120.0° |
| C12 | C14 | C15 | H29 | 90.0° | 60.0° |
| C12 | C14 | C15 | H30 | 90.0° | 60.1° |
| C12 | C14 | C15 | H31 | 90.0° | 179.9° |
| C15 | C14 | C12 | H23 | 90.0° | 54.9° |
| C15 | C14 | H27 | H28 | 90.0° | 120.0° |
| C14 | C15 | H29 | H30 | 90.0° | 120.1° |
| C14 | C15 | H29 | H31 | 90.0° | 119.9° |
| C14 | C15 | H30 | H31 | 90.0° | 120.0° |
| H3 | C1 | C2 | H5 | 90.0° | 180.0° |
| H3 | C1 | C2 | H6 | 90.0° | 60.1° |
| H4 | C1 | C2 | H5 | 90.0° | 60.1° |
| H4 | C1 | C2 | H6 | 90.0° | 180.0° |
| H5 | C2 | C3 | H7 | 90.0° | 180.0° |
| H5 | C2 | C3 | H8 | 90.0° | 60.1° |
| H6 | C2 | C3 | H7 | 90.0° | 60.0° |
| H6 | C2 | C3 | H8 | 90.0° | 180.0° |
| H7 | C3 | C4 | H9 | 90.0° | 180.0° |
| H7 | C3 | C4 | H10 | 90.0° | 60.0° |
| H8 | C3 | C4 | H9 | 90.0° | 60.0° |
| H8 | C3 | C4 | H10 | 90.0° | 180.0° |
| H9 | C4 | C5 | H11 | 90.0° | 180.0° |
| H9 | C4 | C5 | H12 | 90.0° | 60.0° |
| H10 | C4 | C5 | H11 | 90.0° | 60.1° |
| H10 | C4 | C5 | H12 | 90.0° | 179.9° |
| H11 | C5 | C6 | H13 | 90.0° | 180.0° |
| H11 | C5 | C6 | H14 | 90.0° | 60.1° |
| H12 | C5 | C6 | H13 | 90.0° | 60.0° |
| H12 | C5 | C6 | H14 | 90.0° | 180.0° |
| H13 | C6 | C7 | H15 | 90.0° | 175.0° |
| H14 | C6 | C7 | H15 | 90.0° | 65.0° |
| H15 | C7 | C8 | H16 | 90.0° | 180.0° |
| H16 | C8 | C9 | H17 | 90.0° | 65.0° |
| H16 | C8 | C9 | H18 | 90.0° | 175.0° |
| H17 | C9 | C10 | H19 | 90.0° | 180.0° |
| H17 | C9 | C10 | H20 | 90.0° | 60.0° |
| H18 | C9 | C10 | H19 | 90.0° | 60.0° |
| H18 | C9 | C10 | H20 | 90.0° | 180.0° |
| H19 | C10 | C11 | H21 | 90.0° | 180.0° |
| H19 | C10 | C11 | H22 | 90.0° | 60.0° |
| H20 | C10 | C11 | H21 | 90.0° | 60.0° |
| H20 | C10 | C11 | H22 | 90.0° | 179.9° |
| H21 | C11 | C12 | H23 | 90.0° | 175.0° |
| H22 | C11 | C12 | H23 | 90.0° | 65.0° |
| H23 | C12 | C13 | H24 | 90.0° | 180.0° |
| H23 | C12 | C13 | H25 | 90.0° | 59.9° |
| H23 | C12 | C13 | H26 | 90.0° | 60.1° |
| H23 | C12 | C14 | H27 | 90.0° | 175.0° |
| H23 | C12 | C14 | H28 | 90.0° | 65.0° |
| H24 | C13 | H25 | H26 | 90.0° | 120.0° |
| H27 | C14 | C15 | H29 | 90.0° | 179.9° |
| H27 | C14 | C15 | H30 | 90.0° | 60.0° |
| H27 | C14 | C15 | H31 | 90.0° | 60.0° |
| H28 | C14 | C15 | H29 | 90.0° | 59.9° |
| H28 | C14 | C15 | H30 | 90.0° | 180.0° |
| H28 | C14 | C15 | H31 | 90.0° | 60.0° |
| H29 | C15 | H30 | H31 | 90.0° | 120.0° |
