E5R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.36Å | 1.36Å | |
| O3 | C15 | doub | 1.22Å | 1.20Å | |
| C | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.46Å | |
| C15 | O2 | sing | 1.36Å | 1.35Å | |
| C14 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| O2 | C6 | sing | 1.46Å | 1.46Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | N | sing | 1.47Å | 1.47Å | |
| N | C8 | sing | 1.47Å | 1.47Å | |
| N | C13 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C13 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| O | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| O1 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 118.5° | 120.2° |
| O | C | C14 | 120.7° | 120.2° |
| C | O | H2 | 109.5° | 114.0° |
| O3 | C15 | C14 | 124.3° | 121.4° |
| O3 | C15 | O2 | 117.5° | 121.4° |
| C1 | C | C14 | 120.8° | 119.6° |
| C | C1 | C2 | 119.7° | 119.9° |
| C | C1 | H3 | 120.1° | 120.0° |
| C | C14 | C15 | 120.3° | 120.4° |
| C | C14 | C4 | 118.7° | 120.2° |
| C1 | C2 | O1 | 119.7° | 119.8° |
| C1 | C2 | C3 | 120.5° | 120.4° |
| C2 | C1 | H3 | 120.2° | 120.0° |
| C14 | C15 | O2 | 118.2° | 117.2° |
| C15 | C14 | C4 | 120.9° | 119.4° |
| C15 | O2 | C6 | 118.7° | 114.5° |
| C14 | C4 | C3 | 119.7° | 119.6° |
| C14 | C4 | C5 | 118.3° | 120.6° |
| O1 | C2 | C3 | 119.7° | 119.8° |
| C2 | O1 | H22 | 109.5° | 114.0° |
| C2 | C3 | C4 | 120.5° | 120.3° |
| C2 | C3 | H12 | 119.7° | 119.9° |
| O2 | C6 | C5 | 110.0° | 109.3° |
| O2 | C6 | C7 | 109.5° | 109.5° |
| O2 | C6 | H15 | 108.7° | 109.5° |
| C3 | C4 | C5 | 121.9° | 119.9° |
| C4 | C3 | H12 | 119.7° | 119.9° |
| C4 | C5 | C6 | 110.3° | 110.3° |
| C4 | C5 | H13 | 109.3° | 109.4° |
| C4 | C5 | H14 | 109.3° | 109.3° |
| C5 | C6 | C7 | 112.5° | 109.5° |
| C6 | C5 | H13 | 109.3° | 109.3° |
| C6 | C5 | H14 | 109.3° | 109.3° |
| C5 | C6 | H15 | 108.1° | 109.5° |
| C6 | C7 | N | 109.1° | 109.4° |
| C7 | C6 | H15 | 108.0° | 109.5° |
| C6 | C7 | H16 | 109.6° | 109.5° |
| C6 | C7 | H17 | 109.6° | 109.5° |
| C7 | N | C8 | 110.8° | 111.0° |
| C7 | N | C13 | 111.8° | 111.0° |
| N | C7 | H16 | 109.6° | 109.5° |
| N | C7 | H17 | 109.6° | 109.5° |
| C8 | N | C13 | 109.8° | 111.2° |
| N | C8 | C9 | 111.2° | 109.5° |
| N | C8 | H18 | 109.0° | 109.5° |
| N | C8 | H19 | 109.1° | 109.4° |
| N | C13 | C11 | 112.5° | 109.5° |
| N | C13 | H10 | 108.7° | 109.5° |
| N | C13 | H11 | 108.7° | 109.5° |
| C8 | C9 | C10 | 110.7° | 109.3° |
| C9 | C8 | H18 | 109.1° | 109.5° |
| C9 | C8 | H19 | 109.0° | 109.5° |
| C8 | C9 | H20 | 109.2° | 109.5° |
| C8 | C9 | H21 | 109.2° | 109.5° |
| C9 | C10 | C11 | 111.6° | 109.2° |
| C9 | C10 | H4 | 108.9° | 109.6° |
| C9 | C10 | H5 | 109.0° | 109.6° |
| C10 | C9 | H20 | 109.2° | 109.6° |
| C10 | C9 | H21 | 109.2° | 109.5° |
| C13 | C11 | C10 | 108.8° | 109.2° |
| C13 | C11 | C12 | 110.9° | 109.5° |
| C13 | C11 | H6 | 108.4° | 109.5° |
| C11 | C13 | H10 | 108.7° | 109.4° |
| C11 | C13 | H11 | 108.7° | 109.4° |
| C10 | C11 | C12 | 112.0° | 109.5° |
| C11 | C10 | H4 | 109.0° | 109.5° |
| C11 | C10 | H5 | 108.9° | 109.5° |
| C10 | C11 | H6 | 108.4° | 109.5° |
| C12 | C11 | H6 | 108.3° | 109.5° |
| C11 | C12 | H7 | 109.5° | 109.5° |
| C11 | C12 | H8 | 109.5° | 109.5° |
| C11 | C12 | H9 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H7 | C12 | H9 | 109.4° | 109.4° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H13 | C5 | H14 | 109.5° | 109.2° |
| H16 | C7 | H17 | 109.5° | 109.5° |
| H18 | C8 | H19 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C14 | 179.9° | 179.7° |
| O | C | C1 | C2 | 179.9° | 179.8° |
| O | C | C14 | C15 | 2.3° | 0.3° |
| O | C | C14 | C4 | 179.6° | 180.0° |
| O | C | C1 | H3 | 0.1° | 0.3° |
| O3 | C15 | C14 | C | 3.5° | 9.8° |
| O3 | C15 | C14 | O2 | 179.7° | 180.0° |
| O3 | C15 | C14 | C4 | 178.4° | 170.0° |
| O3 | C15 | O2 | C6 | 155.8° | 138.1° |
| C | C1 | C2 | H3 | 180.0° | 179.9° |
| C1 | C | C14 | C15 | 177.6° | 179.5° |
| C1 | C | C14 | C4 | 0.5° | 0.2° |
| C | C1 | C2 | O1 | 179.8° | 180.0° |
| C | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C | O | H2 | 179.2° | 90.0° |
| C14 | C | C1 | C2 | 0.2° | 0.0° |
| C | C14 | C15 | C4 | 178.1° | 179.7° |
| C | C14 | C15 | O2 | 176.8° | 170.2° |
| C | C14 | C4 | C3 | 0.5° | 0.3° |
| C | C14 | C4 | C5 | 178.8° | 179.4° |
| C14 | C | O | H2 | 0.8° | 90.3° |
| C14 | C | C1 | H3 | 179.8° | 180.0° |
| C1 | C2 | O1 | C3 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H12 | 179.9° | 180.0° |
| C1 | C2 | O1 | H22 | 180.0° | 90.0° |
| C14 | C15 | O2 | C6 | 24.5° | 41.9° |
| C15 | C14 | C4 | C3 | 177.6° | 179.4° |
| C15 | C14 | C4 | C5 | 3.1° | 0.9° |
| O2 | C15 | C14 | C4 | 1.3° | 10.1° |
| C15 | O2 | C6 | C5 | 52.3° | 62.6° |
| C15 | O2 | C6 | C7 | 176.5° | 177.4° |
| C15 | O2 | C6 | H15 | 65.8° | 57.3° |
| C14 | C4 | C3 | C2 | 0.1° | 0.2° |
| C14 | C4 | C3 | C5 | 179.2° | 179.7° |
| C14 | C4 | C5 | C6 | 30.3° | 21.5° |
| C14 | C4 | C3 | H12 | 179.8° | 179.9° |
| C14 | C4 | C5 | H13 | 89.8° | 98.8° |
| C14 | C4 | C5 | H14 | 150.5° | 141.7° |
| O1 | C2 | C3 | C4 | 179.8° | 180.0° |
| O1 | C2 | C1 | H3 | 0.2° | 0.1° |
| O1 | C2 | C3 | H12 | 0.2° | 0.0° |
| C2 | C3 | C4 | H12 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.1° | 179.6° |
| C3 | C2 | C1 | H3 | 179.8° | 179.9° |
| C3 | C2 | O1 | H22 | 0.1° | 90.1° |
| O2 | C6 | C5 | C4 | 52.5° | 49.8° |
| O2 | C6 | C5 | C7 | 122.4° | 120.0° |
| O2 | C6 | C5 | H15 | 118.5° | 120.0° |
| O2 | C6 | C7 | H15 | 118.1° | 120.2° |
| O2 | C6 | C7 | N | 70.5° | 61.8° |
| O2 | C6 | C5 | H13 | 67.6° | 70.5° |
| O2 | C6 | C5 | H14 | 172.6° | 170.0° |
| O2 | C6 | C7 | H16 | 49.5° | 178.2° |
| O2 | C6 | C7 | H17 | 169.6° | 58.2° |
| C3 | C4 | C5 | C6 | 150.4° | 158.8° |
| C3 | C4 | C5 | H13 | 89.5° | 80.9° |
| C3 | C4 | C5 | H14 | 30.3° | 38.6° |
| C4 | C5 | C6 | H13 | 120.1° | 120.3° |
| C4 | C5 | C6 | H14 | 120.1° | 120.3° |
| C4 | C5 | C6 | C7 | 174.9° | 169.7° |
| C5 | C4 | C3 | H12 | 0.9° | 0.4° |
| C4 | C5 | H13 | H14 | 119.7° | 119.6° |
| C4 | C5 | C6 | H15 | 66.0° | 70.2° |
| C5 | C6 | C7 | H15 | 119.2° | 120.0° |
| C5 | C6 | C7 | N | 166.9° | 178.4° |
| C6 | C5 | H13 | H14 | 119.6° | 119.5° |
| C5 | C6 | C7 | H16 | 73.2° | 58.4° |
| C5 | C6 | C7 | H17 | 46.9° | 61.6° |
| C6 | C7 | N | H16 | 120.0° | 120.0° |
| C6 | C7 | N | H17 | 119.9° | 120.0° |
| C6 | C7 | N | C8 | 173.0° | 164.1° |
| C6 | C7 | N | C13 | 64.1° | 71.7° |
| C7 | C6 | C5 | H13 | 54.8° | 49.4° |
| C7 | C6 | C5 | H14 | 65.0° | 70.0° |
| C6 | C7 | H16 | H17 | 120.2° | 120.0° |
| C7 | N | C8 | C13 | 124.0° | 124.1° |
| C7 | N | C8 | C9 | 176.4° | 174.2° |
| C7 | N | C13 | C11 | 175.6° | 174.1° |
| C7 | N | C13 | H10 | 64.0° | 65.9° |
| C7 | N | C13 | H11 | 55.1° | 54.1° |
| N | C7 | C6 | H15 | 47.7° | 58.3° |
| N | C7 | H16 | H17 | 120.2° | 120.0° |
| C7 | N | C8 | H18 | 56.1° | 54.1° |
| C7 | N | C8 | H19 | 63.3° | 65.8° |
| N | C8 | C9 | H18 | 120.3° | 120.0° |
| N | C8 | C9 | H19 | 120.3° | 120.0° |
| N | C8 | C9 | C10 | 56.1° | 59.2° |
| C8 | N | C13 | C11 | 61.0° | 61.7° |
| C8 | N | C13 | H10 | 59.5° | 58.2° |
| C8 | N | C13 | H11 | 178.6° | 178.3° |
| C8 | N | C7 | H16 | 53.1° | 76.0° |
| C8 | N | C7 | H17 | 67.0° | 44.1° |
| N | C8 | H18 | H19 | 119.2° | 119.9° |
| N | C8 | C9 | H20 | 64.1° | 179.1° |
| N | C8 | C9 | H21 | 176.3° | 60.7° |
| C13 | N | C8 | C9 | 59.6° | 61.7° |
| N | C13 | C11 | H10 | 120.5° | 120.0° |
| N | C13 | C11 | H11 | 120.5° | 120.1° |
| N | C13 | C11 | C10 | 57.2° | 59.2° |
| N | C13 | C11 | C12 | 179.2° | 179.1° |
| N | C13 | C11 | H6 | 60.4° | 60.8° |
| N | C13 | H10 | H11 | 118.6° | 120.0° |
| C13 | N | C7 | H16 | 175.9° | 48.3° |
| C13 | N | C7 | H17 | 55.8° | 168.3° |
| C13 | N | C8 | H18 | 179.8° | 178.3° |
| C13 | N | C8 | H19 | 60.7° | 58.3° |
| C8 | C9 | C10 | H20 | 120.2° | 120.0° |
| C8 | C9 | C10 | H21 | 120.2° | 119.9° |
| C8 | C9 | C10 | C11 | 53.2° | 57.7° |
| C8 | C9 | C10 | H4 | 173.5° | 62.3° |
| C8 | C9 | C10 | H5 | 67.1° | 177.6° |
| C9 | C8 | H18 | H19 | 119.2° | 120.0° |
| C8 | C9 | H20 | H21 | 119.4° | 120.1° |
| C9 | C10 | C11 | C13 | 52.7° | 57.7° |
| C9 | C10 | C11 | H4 | 120.3° | 120.0° |
| C9 | C10 | C11 | H5 | 120.3° | 120.0° |
| C9 | C10 | C11 | C12 | 175.7° | 177.6° |
| C9 | C10 | H4 | H5 | 119.0° | 120.2° |
| C9 | C10 | C11 | H6 | 64.9° | 62.3° |
| C10 | C9 | C8 | H18 | 176.4° | 179.2° |
| C10 | C9 | C8 | H19 | 64.1° | 60.8° |
| C10 | C9 | H20 | H21 | 119.4° | 120.1° |
| C13 | C11 | C10 | C12 | 123.0° | 119.9° |
| C13 | C11 | C10 | H6 | 117.6° | 119.9° |
| C13 | C11 | C12 | H6 | 118.8° | 120.1° |
| C13 | C11 | C10 | H4 | 173.0° | 62.3° |
| C13 | C11 | C10 | H5 | 67.6° | 177.6° |
| C13 | C11 | C12 | H7 | 180.0° | 59.8° |
| C13 | C11 | C12 | H8 | 60.0° | 60.2° |
| C13 | C11 | C12 | H9 | 60.0° | 179.8° |
| C11 | C13 | H10 | H11 | 118.6° | 119.9° |
| C10 | C11 | C12 | H6 | 119.4° | 120.1° |
| C11 | C10 | H4 | H5 | 119.0° | 120.1° |
| C10 | C11 | C12 | H7 | 58.3° | 60.0° |
| C10 | C11 | C12 | H8 | 61.8° | 180.0° |
| C10 | C11 | C12 | H9 | 178.3° | 60.0° |
| C10 | C11 | C13 | H10 | 63.2° | 60.9° |
| C10 | C11 | C13 | H11 | 177.7° | 179.2° |
| C11 | C10 | C9 | H20 | 67.0° | 177.6° |
| C11 | C10 | C9 | H21 | 173.4° | 62.2° |
| C12 | C11 | C10 | H4 | 64.0° | 57.6° |
| C12 | C11 | C10 | H5 | 55.3° | 62.5° |
| C11 | C12 | H7 | H8 | 120.0° | 120.0° |
| C11 | C12 | H7 | H9 | 120.0° | 120.0° |
| C11 | C12 | H8 | H9 | 120.0° | 120.0° |
| C12 | C11 | C13 | H10 | 60.4° | 59.1° |
| C12 | C11 | C13 | H11 | 58.7° | 60.8° |
| H4 | C10 | C11 | H6 | 55.4° | 177.8° |
| H4 | C10 | C9 | H20 | 53.3° | 57.7° |
| H4 | C10 | C9 | H21 | 66.3° | 177.8° |
| H5 | C10 | C11 | H6 | 174.7° | 57.7° |
| H5 | C10 | C9 | H20 | 172.7° | 62.5° |
| H5 | C10 | C9 | H21 | 53.1° | 57.7° |
| H6 | C11 | C12 | H7 | 61.2° | 179.9° |
| H6 | C11 | C12 | H8 | 178.8° | 59.9° |
| H6 | C11 | C12 | H9 | 58.8° | 60.1° |
| H6 | C11 | C13 | H10 | 179.1° | 179.2° |
| H6 | C11 | C13 | H11 | 60.0° | 59.3° |
| H7 | C12 | H8 | H9 | 120.0° | 120.0° |
| H13 | C5 | C6 | H15 | 173.9° | 169.5° |
| H14 | C5 | C6 | H15 | 54.1° | 50.1° |
| H15 | C6 | C7 | H16 | 167.6° | 61.6° |
| H15 | C6 | C7 | H17 | 72.2° | 178.3° |
| H18 | C8 | C9 | H20 | 56.2° | 60.8° |
| H18 | C8 | C9 | H21 | 63.4° | 59.3° |
| H19 | C8 | C9 | H20 | 175.7° | 59.2° |
| H19 | C8 | C9 | H21 | 56.1° | 179.3° |
