JEV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C3 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| C3 | N1 | sing | 1.35Å | 1.35Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.54Å | 1.51Å | |
| C7 | C8 | sing | 1.54Å | 1.52Å | |
| C6 | C16 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.51Å | 1.40Å | |
| C16 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.52Å | 1.49Å | |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.55Å | 1.52Å | |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | O1 | sing | 1.36Å | 1.37Å | |
| C15 | O1 | sing | 1.44Å | 1.44Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C3 | C2 | 120.5° | 120.0° |
| O2 | C3 | N1 | 125.1° | 120.0° |
| C1 | C2 | C3 | 109.4° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.4° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C1 | H7 | 109.4° | 109.5° |
| C2 | C3 | N1 | 114.4° | 120.0° |
| C3 | C2 | H3 | 109.5° | 109.5° |
| C3 | C2 | H4 | 109.5° | 109.5° |
| C3 | N1 | C4 | 123.5° | 120.0° |
| C3 | N1 | H21 | 118.3° | 120.0° |
| N1 | C4 | C5 | 110.7° | 109.5° |
| N1 | C4 | H1 | 109.2° | 109.5° |
| N1 | C4 | H2 | 109.2° | 109.4° |
| C4 | N1 | H21 | 118.2° | 120.0° |
| C4 | C5 | C6 | 108.1° | 109.5° |
| C5 | C4 | H1 | 109.2° | 109.5° |
| C5 | C4 | H2 | 109.2° | 109.5° |
| C4 | C5 | H19 | 109.8° | 109.5° |
| C4 | C5 | H20 | 109.8° | 109.5° |
| C5 | C6 | C7 | 111.6° | 110.3° |
| C5 | C6 | C16 | 111.2° | 110.3° |
| C5 | C6 | H18 | 109.7° | 110.3° |
| C6 | C5 | H19 | 109.8° | 109.4° |
| C6 | C5 | H20 | 109.8° | 109.4° |
| C6 | C7 | C8 | 104.1° | 102.4° |
| C7 | C6 | C16 | 104.2° | 105.2° |
| C6 | C7 | H8 | 110.8° | 110.8° |
| C6 | C7 | H9 | 110.8° | 110.8° |
| C7 | C6 | H18 | 109.9° | 110.3° |
| C7 | C8 | C9 | 107.0° | 105.2° |
| C8 | C7 | H8 | 110.8° | 110.8° |
| C8 | C7 | H9 | 110.8° | 110.8° |
| C7 | C8 | H10 | 110.1° | 110.3° |
| C7 | C8 | H11 | 110.1° | 110.2° |
| C6 | C16 | C9 | 108.9° | 109.7° |
| C6 | C16 | C13 | 131.3° | 130.6° |
| C16 | C6 | H18 | 110.1° | 110.3° |
| C8 | C9 | C16 | 111.0° | 109.8° |
| C8 | C9 | C10 | 129.8° | 130.5° |
| C9 | C8 | H10 | 110.1° | 110.3° |
| C9 | C8 | H11 | 110.1° | 110.3° |
| C9 | C16 | C13 | 119.8° | 119.7° |
| C16 | C9 | C10 | 119.1° | 119.7° |
| C16 | C13 | C14 | 132.4° | 131.9° |
| C16 | C13 | C12 | 121.4° | 121.0° |
| C9 | C10 | C11 | 120.4° | 120.5° |
| C9 | C10 | H12 | 119.8° | 119.7° |
| C14 | C13 | C12 | 106.3° | 107.1° |
| C13 | C14 | C15 | 103.7° | 101.9° |
| C13 | C14 | H16 | 110.9° | 111.0° |
| C13 | C14 | H17 | 110.9° | 111.0° |
| C13 | C12 | C11 | 118.5° | 118.8° |
| C13 | C12 | O1 | 113.8° | 111.2° |
| C10 | C11 | C12 | 120.8° | 120.2° |
| C11 | C10 | H12 | 119.8° | 119.8° |
| C10 | C11 | H13 | 119.6° | 119.9° |
| C14 | C15 | O1 | 105.3° | 102.8° |
| C14 | C15 | H14 | 110.5° | 110.7° |
| C14 | C15 | H15 | 110.5° | 110.9° |
| C15 | C14 | H16 | 110.9° | 110.9° |
| C15 | C14 | H17 | 110.9° | 110.9° |
| C11 | C12 | O1 | 127.8° | 129.9° |
| C12 | C11 | H13 | 119.6° | 119.9° |
| C12 | O1 | C15 | 107.1° | 109.3° |
| O1 | C15 | H14 | 110.5° | 110.8° |
| O1 | C15 | H15 | 110.5° | 110.8° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 110.9° |
| H10 | C8 | H11 | 109.4° | 110.4° |
| H14 | C15 | H15 | 109.5° | 110.7° |
| H16 | C14 | H17 | 109.4° | 110.8° |
| H19 | C5 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C3 | C2 | C1 | 81.3° | 0.0° |
| O2 | C3 | C2 | N1 | 178.8° | 180.0° |
| O2 | C3 | N1 | C4 | 4.0° | 0.0° |
| O2 | C3 | C2 | H3 | 158.7° | 120.0° |
| O2 | C3 | C2 | H4 | 38.6° | 119.9° |
| O2 | C3 | N1 | H21 | 176.0° | 179.9° |
| C1 | C2 | C3 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 120.0° | 120.0° |
| C1 | C2 | C3 | N1 | 99.9° | 180.0° |
| C1 | C2 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | N1 | C4 | 177.3° | 180.0° |
| C3 | C2 | H3 | H4 | 120.0° | 120.1° |
| C3 | C2 | C1 | H5 | 180.0° | 60.0° |
| C3 | C2 | C1 | H6 | 60.0° | 60.0° |
| C3 | C2 | C1 | H7 | 60.0° | 180.0° |
| C2 | C3 | N1 | H21 | 2.7° | 0.1° |
| C3 | N1 | C4 | H21 | 180.0° | 179.9° |
| C3 | N1 | C4 | C5 | 82.0° | 180.0° |
| C3 | N1 | C4 | H1 | 38.2° | 59.9° |
| C3 | N1 | C4 | H2 | 157.9° | 60.0° |
| N1 | C3 | C2 | H3 | 20.1° | 60.0° |
| N1 | C3 | C2 | H4 | 140.1° | 60.0° |
| N1 | C4 | C5 | H1 | 120.2° | 120.0° |
| N1 | C4 | C5 | H2 | 120.2° | 120.0° |
| N1 | C4 | C5 | C6 | 124.4° | 180.0° |
| N1 | C4 | H1 | H2 | 119.4° | 119.9° |
| N1 | C4 | C5 | H19 | 4.6° | 60.0° |
| N1 | C4 | C5 | H20 | 115.8° | 60.0° |
| C4 | C5 | C6 | H19 | 119.8° | 120.0° |
| C4 | C5 | C6 | H20 | 119.8° | 120.1° |
| C4 | C5 | C6 | C7 | 114.2° | 66.5° |
| C4 | C5 | C6 | C16 | 129.9° | 177.8° |
| C5 | C4 | H1 | H2 | 119.4° | 120.1° |
| C4 | C5 | C6 | H18 | 7.9° | 55.6° |
| C4 | C5 | H19 | H20 | 120.6° | 120.1° |
| C5 | C4 | N1 | H21 | 98.1° | 0.1° |
| C5 | C6 | C7 | C16 | 120.1° | 118.9° |
| C5 | C6 | C7 | H18 | 121.9° | 122.1° |
| C5 | C6 | C7 | C8 | 100.4° | 92.5° |
| C5 | C6 | C16 | H18 | 121.8° | 122.2° |
| C5 | C6 | C16 | C9 | 108.6° | 101.7° |
| C5 | C6 | C16 | C13 | 74.4° | 78.3° |
| C6 | C5 | C4 | H1 | 115.4° | 60.0° |
| C6 | C5 | C4 | H2 | 4.3° | 60.0° |
| C5 | C6 | C7 | H8 | 18.7° | 149.2° |
| C5 | C6 | C7 | H9 | 140.4° | 25.7° |
| C6 | C5 | H19 | H20 | 120.6° | 119.9° |
| C6 | C7 | C8 | H8 | 119.2° | 118.2° |
| C6 | C7 | C8 | H9 | 119.2° | 118.2° |
| C7 | C6 | C16 | H18 | 117.9° | 118.9° |
| C6 | C7 | C8 | C9 | 21.5° | 26.4° |
| C7 | C6 | C16 | C9 | 11.8° | 17.2° |
| C7 | C6 | C16 | C13 | 165.3° | 162.8° |
| C6 | C7 | H8 | H9 | 122.5° | 123.5° |
| C6 | C7 | C8 | H10 | 98.1° | 92.5° |
| C6 | C7 | C8 | H11 | 141.1° | 145.3° |
| C7 | C6 | C5 | H19 | 126.0° | 173.5° |
| C7 | C6 | C5 | H20 | 5.6° | 53.6° |
| C8 | C7 | C6 | C16 | 19.7° | 26.4° |
| C7 | C8 | C9 | H10 | 119.6° | 118.9° |
| C7 | C8 | C9 | H11 | 119.6° | 118.9° |
| C7 | C8 | C9 | C16 | 14.9° | 17.2° |
| C7 | C8 | C9 | C10 | 167.2° | 162.7° |
| C8 | C7 | H8 | H9 | 122.4° | 123.5° |
| C7 | C8 | H10 | H11 | 121.1° | 122.1° |
| C8 | C7 | C6 | H18 | 137.6° | 145.4° |
| C6 | C16 | C9 | C8 | 1.9° | 0.0° |
| C6 | C16 | C9 | C13 | 177.4° | 180.0° |
| C6 | C16 | C9 | C10 | 180.0° | 179.9° |
| C6 | C16 | C13 | C14 | 3.5° | 0.4° |
| C6 | C16 | C13 | C12 | 177.7° | 179.7° |
| C16 | C6 | C7 | H8 | 138.8° | 91.8° |
| C16 | C6 | C7 | H9 | 99.5° | 144.6° |
| C16 | C6 | C5 | H19 | 10.1° | 57.8° |
| C16 | C6 | C5 | H20 | 110.3° | 62.2° |
| C8 | C9 | C16 | C10 | 178.1° | 179.9° |
| C8 | C9 | C16 | C13 | 179.3° | 180.0° |
| C8 | C9 | C10 | C11 | 179.3° | 179.7° |
| C9 | C8 | C7 | H8 | 140.6° | 91.8° |
| C9 | C8 | C7 | H9 | 97.7° | 144.6° |
| C9 | C8 | H10 | H11 | 121.1° | 122.2° |
| C8 | C9 | C10 | H12 | 0.7° | 0.1° |
| C9 | C16 | C13 | C14 | 179.8° | 179.6° |
| C9 | C16 | C13 | C12 | 1.0° | 0.3° |
| C16 | C9 | C10 | C11 | 3.0° | 0.4° |
| C16 | C9 | C8 | H10 | 104.7° | 101.7° |
| C16 | C9 | C8 | H11 | 134.5° | 136.1° |
| C16 | C9 | C10 | H12 | 177.0° | 179.8° |
| C9 | C16 | C6 | H18 | 129.6° | 136.2° |
| C13 | C16 | C9 | C10 | 2.5° | 0.1° |
| C16 | C13 | C14 | C12 | 178.9° | 179.9° |
| C16 | C13 | C14 | C15 | 168.8° | 164.4° |
| C16 | C13 | C12 | C11 | 0.2° | 0.4° |
| C16 | C13 | C12 | O1 | 179.9° | 179.2° |
| C16 | C13 | C14 | H16 | 49.7° | 77.4° |
| C16 | C13 | C14 | H17 | 72.1° | 46.2° |
| C13 | C16 | C6 | H18 | 47.4° | 43.9° |
| C9 | C10 | C11 | H12 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 1.8° | 0.2° |
| C10 | C9 | C8 | H10 | 73.1° | 78.4° |
| C10 | C9 | C8 | H11 | 47.6° | 43.8° |
| C9 | C10 | C11 | H13 | 178.2° | 179.9° |
| C13 | C14 | C15 | H16 | 119.1° | 118.2° |
| C13 | C14 | C15 | H17 | 119.1° | 118.2° |
| C14 | C13 | C12 | C11 | 178.9° | 179.5° |
| C14 | C13 | C12 | O1 | 0.8° | 0.9° |
| C13 | C14 | C15 | O1 | 19.0° | 25.3° |
| C13 | C14 | C15 | H14 | 100.4° | 143.6° |
| C13 | C14 | C15 | H15 | 138.3° | 93.1° |
| C13 | C14 | H16 | H17 | 122.7° | 123.8° |
| C13 | C12 | C11 | C10 | 0.2° | 0.1° |
| C12 | C13 | C14 | C15 | 12.3° | 15.5° |
| C13 | C12 | C11 | O1 | 179.6° | 179.5° |
| C13 | C12 | O1 | C15 | 11.9° | 18.9° |
| C13 | C12 | C11 | H13 | 179.8° | 179.8° |
| C12 | C13 | C14 | H16 | 131.3° | 102.7° |
| C12 | C13 | C14 | H17 | 106.8° | 133.7° |
| C10 | C11 | C12 | H13 | 180.0° | 179.9° |
| C10 | C11 | C12 | O1 | 179.4° | 179.4° |
| C14 | C15 | O1 | C12 | 19.0° | 27.6° |
| C14 | C15 | O1 | H14 | 119.3° | 118.3° |
| C14 | C15 | O1 | H15 | 119.3° | 118.5° |
| C14 | C15 | H14 | H15 | 121.9° | 123.4° |
| C15 | C14 | H16 | H17 | 122.7° | 123.7° |
| C11 | C12 | O1 | C15 | 168.5° | 161.6° |
| C12 | C11 | C10 | H12 | 178.2° | 179.9° |
| O1 | C12 | C11 | H13 | 0.6° | 0.7° |
| C12 | O1 | C15 | H14 | 100.4° | 146.0° |
| C12 | O1 | C15 | H15 | 138.3° | 90.8° |
| O1 | C15 | H14 | H15 | 121.9° | 123.3° |
| O1 | C15 | C14 | H16 | 138.0° | 92.9° |
| O1 | C15 | C14 | H17 | 100.1° | 143.5° |
| H1 | C4 | C5 | H19 | 124.8° | 60.0° |
| H1 | C4 | C5 | H20 | 4.4° | 180.0° |
| H1 | C4 | N1 | H21 | 141.8° | 120.0° |
| H2 | C4 | C5 | H19 | 115.5° | 180.0° |
| H2 | C4 | C5 | H20 | 124.1° | 60.0° |
| H2 | C4 | N1 | H21 | 22.1° | 120.1° |
| H3 | C2 | C1 | H5 | 60.0° | 180.0° |
| H3 | C2 | C1 | H6 | 59.9° | 60.0° |
| H3 | C2 | C1 | H7 | 180.0° | 60.0° |
| H4 | C2 | C1 | H5 | 60.0° | 60.0° |
| H4 | C2 | C1 | H6 | 180.0° | 180.0° |
| H4 | C2 | C1 | H7 | 60.0° | 60.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H8 | C7 | C8 | H10 | 21.0° | 149.2° |
| H8 | C7 | C8 | H11 | 99.7° | 27.1° |
| H8 | C7 | C6 | H18 | 103.2° | 27.1° |
| H9 | C7 | C8 | H10 | 142.7° | 25.7° |
| H9 | C7 | C8 | H11 | 22.0° | 96.5° |
| H9 | C7 | C6 | H18 | 18.5° | 96.4° |
| H12 | C10 | C11 | H13 | 1.8° | 0.0° |
| H14 | C15 | C14 | H16 | 18.7° | 25.5° |
| H14 | C15 | C14 | H17 | 140.5° | 98.1° |
| H15 | C15 | C14 | H16 | 102.7° | 148.7° |
| H15 | C15 | C14 | H17 | 19.2° | 25.1° |
| H18 | C6 | C5 | H19 | 111.9° | 64.4° |
| H18 | C6 | C5 | H20 | 127.7° | 175.7° |
