QJE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.43Å | 1.43Å | |
| C | C1 | sing | 1.53Å | 1.56Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C2 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C3 | sing | 1.43Å | 1.39Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| O2 | C4 | sing | 1.43Å | 1.41Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| O | H3 | sing | 0.97Å | 0.95Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| O2 | C5 | sing | 1.43Å | 23.23Å | |
| C5 | C6 | sing | 1.53Å | 0.00Å | |
| C6 | O3 | sing | 1.43Å | 0.00Å | |
| O3 | C8 | sing | 1.43Å | 0.00Å | |
| C8 | C9 | sing | 1.53Å | 0.00Å | |
| C9 | O4 | sing | 1.43Å | 0.00Å | |
| O4 | C11 | sing | 1.43Å | 0.00Å | |
| C11 | C12 | sing | 1.53Å | 0.00Å | |
| C12 | O5 | sing | 1.43Å | 0.00Å | |
| O5 | C14 | sing | 1.43Å | 0.00Å | |
| C14 | C15 | sing | 1.53Å | 0.00Å | |
| C15 | O6 | sing | 1.43Å | 0.00Å | |
| O6 | C17 | sing | 1.43Å | 0.00Å | |
| C17 | C18 | sing | 1.53Å | 0.00Å | |
| C18 | N1 | sing | 1.47Å | 0.00Å | |
| C5 | H12 | sing | 1.09Å | 0.00Å | |
| C5 | H13 | sing | 1.09Å | 0.00Å | |
| C6 | H14 | sing | 1.09Å | 0.00Å | |
| C6 | H15 | sing | 1.09Å | 0.00Å | |
| C8 | H16 | sing | 1.09Å | 0.00Å | |
| C8 | H17 | sing | 1.09Å | 0.00Å | |
| C9 | H18 | sing | 1.09Å | 0.00Å | |
| C9 | H19 | sing | 1.09Å | 0.00Å | |
| C11 | H20 | sing | 1.09Å | 0.00Å | |
| C11 | H21 | sing | 1.09Å | 0.00Å | |
| C12 | H22 | sing | 1.09Å | 0.00Å | |
| C12 | H23 | sing | 1.09Å | 0.00Å | |
| C14 | H24 | sing | 1.09Å | 0.00Å | |
| C14 | H25 | sing | 1.09Å | 0.00Å | |
| C15 | H26 | sing | 1.09Å | 0.00Å | |
| C15 | H27 | sing | 1.09Å | 0.00Å | |
| C17 | H28 | sing | 1.09Å | 0.00Å | |
| C17 | H29 | sing | 1.09Å | 0.00Å | |
| C18 | H30 | sing | 1.09Å | 0.00Å | |
| C18 | H31 | sing | 1.09Å | 0.00Å | |
| N1 | H32 | sing | 1.01Å | 0.00Å | |
| N1 | H33 | sing | 1.01Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 109.8° | 109.5° |
| O | C | H1 | 109.4° | 109.4° |
| O | C | H2 | 109.4° | 109.5° |
| C | O | H3 | 109.5° | 114.0° |
| C | C1 | C2 | 111.5° | 109.5° |
| C1 | C | H1 | 109.4° | 109.4° |
| C1 | C | H2 | 109.4° | 109.5° |
| C | C1 | H4 | 109.0° | 109.4° |
| C | C1 | H5 | 108.9° | 109.5° |
| C1 | C2 | O1 | 110.0° | 109.5° |
| C2 | C1 | H4 | 109.0° | 109.5° |
| C2 | C1 | H5 | 109.0° | 109.5° |
| C1 | C2 | H6 | 109.3° | 109.4° |
| C1 | C2 | H7 | 109.4° | 109.5° |
| C2 | O1 | C3 | 112.8° | 114.0° |
| O1 | C2 | H6 | 109.3° | 109.5° |
| O1 | C2 | H7 | 109.4° | 109.5° |
| O1 | C3 | C4 | 108.9° | 109.4° |
| O1 | C3 | H8 | 109.6° | 109.4° |
| O1 | C3 | H9 | 109.6° | 109.5° |
| C3 | C4 | O2 | 108.8° | 109.5° |
| C4 | C3 | H8 | 109.6° | 109.5° |
| C4 | C3 | H9 | 109.6° | 109.5° |
| C3 | C4 | H10 | 109.6° | 109.4° |
| C3 | C4 | H11 | 109.6° | 109.5° |
| O2 | C4 | H10 | 109.6° | 109.5° |
| O2 | C4 | H11 | 109.6° | 109.5° |
| C4 | O2 | C5 | 113.2° | 114.0° |
| H1 | C | H2 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H10 | C4 | H11 | 109.5° | 109.4° |
| O2 | C5 | C6 | 90.0° | 109.4° |
| O2 | C5 | H12 | 90.0° | 109.5° |
| O2 | C5 | H13 | 90.0° | 109.4° |
| C5 | C6 | O3 | 90.0° | 109.4° |
| C6 | C5 | H12 | 90.0° | 109.5° |
| C6 | C5 | H13 | 90.0° | 109.5° |
| C5 | C6 | H14 | 90.0° | 109.4° |
| C5 | C6 | H15 | 90.0° | 109.5° |
| C6 | O3 | C8 | 90.0° | 114.0° |
| O3 | C6 | H14 | 90.0° | 109.4° |
| O3 | C6 | H15 | 90.0° | 109.5° |
| O3 | C8 | C9 | 90.0° | 109.5° |
| O3 | C8 | H16 | 90.0° | 109.4° |
| O3 | C8 | H17 | 90.0° | 109.5° |
| C8 | C9 | O4 | 90.0° | 109.5° |
| C9 | C8 | H16 | 90.0° | 109.5° |
| C9 | C8 | H17 | 90.0° | 109.5° |
| C8 | C9 | H18 | 90.0° | 109.5° |
| C8 | C9 | H19 | 90.0° | 109.4° |
| C9 | O4 | C11 | 90.0° | 114.0° |
| O4 | C9 | H18 | 90.0° | 109.5° |
| O4 | C9 | H19 | 90.0° | 109.5° |
| O4 | C11 | C12 | 90.0° | 109.5° |
| O4 | C11 | H20 | 90.0° | 109.5° |
| O4 | C11 | H21 | 90.0° | 109.5° |
| C11 | C12 | O5 | 90.0° | 109.4° |
| C12 | C11 | H20 | 90.0° | 109.5° |
| C12 | C11 | H21 | 90.0° | 109.4° |
| C11 | C12 | H22 | 90.0° | 109.5° |
| C11 | C12 | H23 | 90.0° | 109.5° |
| C12 | O5 | C14 | 90.0° | 114.0° |
| O5 | C12 | H22 | 90.0° | 109.5° |
| O5 | C12 | H23 | 90.0° | 109.5° |
| O5 | C14 | C15 | 90.0° | 109.5° |
| O5 | C14 | H24 | 90.0° | 109.4° |
| O5 | C14 | H25 | 90.0° | 109.4° |
| C14 | C15 | O6 | 90.0° | 109.5° |
| C15 | C14 | H24 | 90.0° | 109.5° |
| C15 | C14 | H25 | 90.0° | 109.5° |
| C14 | C15 | H26 | 90.0° | 109.5° |
| C14 | C15 | H27 | 90.0° | 109.5° |
| C15 | O6 | C17 | 90.0° | 114.0° |
| O6 | C15 | H26 | 90.0° | 109.5° |
| O6 | C15 | H27 | 90.0° | 109.4° |
| O6 | C17 | C18 | 90.0° | 109.5° |
| O6 | C17 | H28 | 90.0° | 109.5° |
| O6 | C17 | H29 | 90.0° | 109.4° |
| C17 | C18 | N1 | 90.0° | 109.4° |
| C18 | C17 | H28 | 90.0° | 109.5° |
| C18 | C17 | H29 | 90.0° | 109.5° |
| C17 | C18 | H30 | 90.0° | 109.5° |
| C17 | C18 | H31 | 90.0° | 109.4° |
| N1 | C18 | H30 | 90.0° | 109.5° |
| N1 | C18 | H31 | 90.0° | 109.4° |
| C18 | N1 | H32 | 90.0° | 111.0° |
| C18 | N1 | H33 | 90.0° | 111.0° |
| H12 | C5 | H13 | 90.0° | 109.5° |
| H14 | C6 | H15 | 90.0° | 109.5° |
| H16 | C8 | H17 | 90.0° | 109.4° |
| H18 | C9 | H19 | 90.0° | 109.5° |
| H20 | C11 | H21 | 90.0° | 109.5° |
| H22 | C12 | H23 | 90.0° | 109.5° |
| H24 | C14 | H25 | 90.0° | 109.4° |
| H26 | C15 | H27 | 90.0° | 109.4° |
| H28 | C17 | H29 | 90.0° | 109.5° |
| H30 | C18 | H31 | 90.0° | 109.5° |
| H32 | N1 | H33 | 90.0° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | H1 | 120.1° | 120.0° |
| O | C | C1 | H2 | 120.1° | 120.0° |
| O | C | C1 | C2 | 79.2° | 180.0° |
| O | C | H1 | H2 | 119.9° | 120.0° |
| O | C | C1 | H4 | 41.1° | 60.0° |
| O | C | C1 | H5 | 160.5° | 60.0° |
| C | C1 | C2 | H4 | 120.3° | 120.0° |
| C | C1 | C2 | H5 | 120.3° | 120.0° |
| C | C1 | C2 | O1 | 11.4° | 180.0° |
| C1 | C | H1 | H2 | 119.8° | 120.0° |
| C1 | C | O | H3 | 180.0° | 180.0° |
| C | C1 | H4 | H5 | 119.0° | 120.0° |
| C | C1 | C2 | H6 | 108.7° | 60.0° |
| C | C1 | C2 | H7 | 131.5° | 60.0° |
| C1 | C2 | O1 | H6 | 120.1° | 120.0° |
| C1 | C2 | O1 | H7 | 120.1° | 120.0° |
| C1 | C2 | O1 | C3 | 166.9° | 180.0° |
| C2 | C1 | C | H1 | 160.7° | 60.0° |
| C2 | C1 | C | H2 | 40.8° | 60.0° |
| C2 | C1 | H4 | H5 | 119.1° | 120.0° |
| C1 | C2 | H6 | H7 | 119.8° | 120.0° |
| C2 | O1 | C3 | C4 | 155.8° | 180.0° |
| O1 | C2 | C1 | H4 | 131.7° | 60.0° |
| O1 | C2 | C1 | H5 | 108.9° | 60.0° |
| O1 | C2 | H6 | H7 | 119.8° | 120.0° |
| C2 | O1 | C3 | H8 | 84.3° | 60.0° |
| C2 | O1 | C3 | H9 | 35.9° | 60.0° |
| O1 | C3 | C4 | H8 | 119.9° | 119.9° |
| O1 | C3 | C4 | H9 | 119.9° | 120.0° |
| O1 | C3 | C4 | O2 | 123.7° | 65.1° |
| C3 | O1 | C2 | H6 | 46.8° | 60.0° |
| C3 | O1 | C2 | H7 | 73.0° | 60.1° |
| O1 | C3 | H8 | H9 | 120.3° | 120.0° |
| O1 | C3 | C4 | H10 | 116.3° | 175.0° |
| O1 | C3 | C4 | H11 | 3.8° | 55.0° |
| C3 | C4 | O2 | H10 | 119.9° | 119.9° |
| C3 | C4 | O2 | H11 | 119.9° | 120.1° |
| C4 | C3 | H8 | H9 | 120.3° | 120.0° |
| C3 | C4 | H10 | H11 | 120.3° | 120.0° |
| C3 | C4 | O2 | C5 | 0.4° | 179.9° |
| O2 | C4 | C3 | H8 | 3.8° | 175.0° |
| O2 | C4 | C3 | H9 | 116.4° | 55.0° |
| O2 | C4 | H10 | H11 | 120.3° | 120.0° |
| C4 | O2 | C5 | C6 | 90.0° | 180.0° |
| C4 | O2 | C5 | H12 | 90.0° | 60.0° |
| C4 | O2 | C5 | H13 | 90.0° | 60.0° |
| H1 | C | O | H3 | 60.0° | 60.0° |
| H1 | C | C1 | H4 | 79.0° | 179.9° |
| H1 | C | C1 | H5 | 40.4° | 60.0° |
| H2 | C | O | H3 | 60.0° | 60.0° |
| H2 | C | C1 | H4 | 161.2° | 60.1° |
| H2 | C | C1 | H5 | 79.5° | 180.0° |
| H4 | C1 | C2 | H6 | 11.7° | 180.0° |
| H4 | C1 | C2 | H7 | 108.2° | 60.0° |
| H5 | C1 | C2 | H6 | 131.0° | 60.0° |
| H5 | C1 | C2 | H7 | 11.2° | 180.0° |
| H8 | C3 | C4 | H10 | 123.7° | 55.0° |
| H8 | C3 | C4 | H11 | 116.1° | 64.9° |
| H9 | C3 | C4 | H10 | 3.6° | 65.0° |
| H9 | C3 | C4 | H11 | 123.7° | 175.0° |
| H10 | C4 | O2 | C5 | 120.3° | 60.0° |
| H11 | C4 | O2 | C5 | 119.5° | 60.0° |
| O2 | C5 | C6 | H12 | 90.0° | 120.1° |
| O2 | C5 | C6 | H13 | 90.0° | 119.9° |
| O2 | C5 | C6 | O3 | 90.0° | 65.1° |
| O2 | C5 | H12 | H13 | 90.0° | 120.0° |
| O2 | C5 | C6 | H14 | 90.0° | 175.0° |
| O2 | C5 | C6 | H15 | 90.0° | 55.0° |
| C5 | C6 | O3 | H14 | 90.0° | 119.9° |
| C5 | C6 | O3 | H15 | 90.0° | 120.0° |
| C5 | C6 | O3 | C8 | 90.0° | 180.0° |
| C6 | C5 | H12 | H13 | 90.0° | 120.0° |
| C5 | C6 | H14 | H15 | 90.0° | 120.0° |
| C6 | O3 | C8 | C9 | 90.0° | 180.0° |
| O3 | C6 | C5 | H12 | 90.0° | 55.0° |
| O3 | C6 | C5 | H13 | 90.0° | 175.0° |
| O3 | C6 | H14 | H15 | 90.0° | 120.0° |
| C6 | O3 | C8 | H16 | 90.0° | 60.1° |
| C6 | O3 | C8 | H17 | 90.0° | 59.9° |
| O3 | C8 | C9 | H16 | 90.0° | 119.9° |
| O3 | C8 | C9 | H17 | 90.0° | 120.1° |
| O3 | C8 | C9 | O4 | 90.0° | 65.0° |
| C8 | O3 | C6 | H14 | 90.0° | 60.1° |
| C8 | O3 | C6 | H15 | 90.0° | 60.0° |
| O3 | C8 | H16 | H17 | 90.0° | 120.0° |
| O3 | C8 | C9 | H18 | 90.0° | 175.0° |
| O3 | C8 | C9 | H19 | 90.0° | 55.0° |
| C8 | C9 | O4 | H18 | 90.0° | 120.0° |
| C8 | C9 | O4 | H19 | 90.0° | 120.0° |
| C8 | C9 | O4 | C11 | 90.0° | 180.0° |
| C9 | C8 | H16 | H17 | 90.0° | 120.0° |
| C8 | C9 | H18 | H19 | 90.0° | 120.0° |
| C9 | O4 | C11 | C12 | 90.0° | 180.0° |
| O4 | C9 | C8 | H16 | 90.0° | 55.0° |
| O4 | C9 | C8 | H17 | 90.0° | 175.0° |
| O4 | C9 | H18 | H19 | 90.0° | 120.0° |
| C9 | O4 | C11 | H20 | 90.0° | 60.0° |
| C9 | O4 | C11 | H21 | 90.0° | 60.0° |
| O4 | C11 | C12 | H20 | 90.0° | 120.0° |
| O4 | C11 | C12 | H21 | 90.0° | 120.0° |
| O4 | C11 | C12 | O5 | 90.0° | 65.0° |
| C11 | O4 | C9 | H18 | 90.0° | 60.0° |
| C11 | O4 | C9 | H19 | 90.0° | 60.0° |
| O4 | C11 | H20 | H21 | 90.0° | 120.0° |
| O4 | C11 | C12 | H22 | 90.0° | 175.0° |
| O4 | C11 | C12 | H23 | 90.0° | 55.0° |
| C11 | C12 | O5 | H22 | 90.0° | 120.0° |
| C11 | C12 | O5 | H23 | 90.0° | 120.0° |
| C11 | C12 | O5 | C14 | 90.0° | 180.0° |
| C12 | C11 | H20 | H21 | 90.0° | 119.9° |
| C11 | C12 | H22 | H23 | 90.0° | 120.0° |
| C12 | O5 | C14 | C15 | 90.0° | 180.0° |
| O5 | C12 | C11 | H20 | 90.0° | 55.0° |
| O5 | C12 | C11 | H21 | 90.0° | 175.0° |
| O5 | C12 | H22 | H23 | 90.0° | 120.0° |
| C12 | O5 | C14 | H24 | 90.0° | 59.9° |
| C12 | O5 | C14 | H25 | 90.0° | 60.0° |
| O5 | C14 | C15 | H24 | 90.0° | 120.0° |
| O5 | C14 | C15 | H25 | 90.0° | 120.0° |
| O5 | C14 | C15 | O6 | 90.0° | 65.0° |
| C14 | O5 | C12 | H22 | 90.0° | 60.0° |
| C14 | O5 | C12 | H23 | 90.0° | 60.0° |
| O5 | C14 | H24 | H25 | 90.0° | 119.9° |
| O5 | C14 | C15 | H26 | 90.0° | 175.0° |
| O5 | C14 | C15 | H27 | 90.0° | 55.0° |
| C14 | C15 | O6 | H26 | 90.0° | 120.1° |
| C14 | C15 | O6 | H27 | 90.0° | 120.0° |
| C14 | C15 | O6 | C17 | 90.0° | 180.0° |
| C15 | C14 | H24 | H25 | 90.0° | 120.0° |
| C14 | C15 | H26 | H27 | 90.0° | 120.0° |
| C15 | O6 | C17 | C18 | 90.0° | 180.0° |
| O6 | C15 | C14 | H24 | 90.0° | 55.0° |
| O6 | C15 | C14 | H25 | 90.0° | 175.0° |
| O6 | C15 | H26 | H27 | 90.0° | 119.9° |
| C15 | O6 | C17 | H28 | 90.0° | 60.0° |
| C15 | O6 | C17 | H29 | 90.0° | 60.0° |
| O6 | C17 | C18 | H28 | 90.0° | 120.0° |
| O6 | C17 | C18 | H29 | 90.0° | 120.0° |
| O6 | C17 | C18 | N1 | 90.0° | 65.0° |
| C17 | O6 | C15 | H26 | 90.0° | 59.9° |
| C17 | O6 | C15 | H27 | 90.0° | 60.0° |
| O6 | C17 | H28 | H29 | 90.0° | 120.0° |
| O6 | C17 | C18 | H30 | 90.0° | 175.0° |
| O6 | C17 | C18 | H31 | 90.0° | 55.0° |
| C17 | C18 | N1 | H30 | 90.0° | 120.0° |
| C17 | C18 | N1 | H31 | 90.0° | 119.9° |
| C18 | C17 | H28 | H29 | 90.0° | 120.0° |
| C17 | C18 | H30 | H31 | 90.0° | 120.0° |
| C17 | C18 | N1 | H32 | 90.0° | 56.1° |
| C17 | C18 | N1 | H33 | 90.0° | 180.0° |
| N1 | C18 | C17 | H28 | 90.0° | 55.0° |
| N1 | C18 | C17 | H29 | 90.0° | 175.0° |
| N1 | C18 | H30 | H31 | 90.0° | 120.0° |
| C18 | N1 | H32 | H33 | 90.0° | 123.9° |
| H12 | C5 | C6 | H14 | 90.0° | 64.9° |
| H12 | C5 | C6 | H15 | 90.0° | 175.0° |
| H13 | C5 | C6 | H14 | 90.0° | 55.1° |
| H13 | C5 | C6 | H15 | 90.0° | 65.0° |
| H16 | C8 | C9 | H18 | 90.0° | 65.0° |
| H16 | C8 | C9 | H19 | 90.0° | 175.0° |
| H17 | C8 | C9 | H18 | 90.0° | 55.0° |
| H17 | C8 | C9 | H19 | 90.0° | 65.0° |
| H20 | C11 | C12 | H22 | 90.0° | 65.0° |
| H20 | C11 | C12 | H23 | 90.0° | 175.0° |
| H21 | C11 | C12 | H22 | 90.0° | 55.0° |
| H21 | C11 | C12 | H23 | 90.0° | 65.0° |
| H24 | C14 | C15 | H26 | 90.0° | 65.0° |
| H24 | C14 | C15 | H27 | 90.0° | 175.0° |
| H25 | C14 | C15 | H26 | 90.0° | 55.0° |
| H25 | C14 | C15 | H27 | 90.0° | 65.0° |
| H28 | C17 | C18 | H30 | 90.0° | 65.0° |
| H28 | C17 | C18 | H31 | 90.0° | 175.0° |
| H29 | C17 | C18 | H30 | 90.0° | 55.0° |
| H29 | C17 | C18 | H31 | 90.0° | 65.0° |
| H30 | C18 | N1 | H32 | 90.0° | 63.9° |
| H30 | C18 | N1 | H33 | 90.0° | 60.0° |
| H31 | C18 | N1 | H32 | 90.0° | 176.0° |
| H31 | C18 | N1 | H33 | 90.0° | 60.1° |
