E47
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C4 | sing | 1.43Å | 1.42Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | N1 | sing | 1.47Å | 1.42Å | |
| C2 | N1 | sing | 1.47Å | 1.43Å | |
| N1 | C5 | sing | 1.38Å | 1.44Å | |
| N2 | C5 | doub | 1.33Å | 1.36Å | Aromatic |
| N2 | C6 | sing | 1.32Å | 1.38Å | Aromatic |
| C5 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| O2 | C14 | sing | 1.36Å | 1.41Å | |
| C15 | C14 | doub | 1.39Å | 1.51Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.35Å | Aromatic |
| C6 | N3 | doub | 1.32Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.36Å | Aromatic |
| C16 | C11 | doub | 1.40Å | 1.52Å | Aromatic |
| C8 | C10 | sing | 1.47Å | 1.45Å | Aromatic |
| C8 | C7 | doub | 1.41Å | 1.48Å | Aromatic |
| C13 | C17 | sing | 1.47Å | 1.53Å | |
| C13 | C12 | doub | 1.40Å | 1.53Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.53Å | |
| N3 | C7 | sing | 1.33Å | 1.32Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.31Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.43Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.30Å | Aromatic |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å | |
| C17 | O3 | doub | 1.21Å | 1.38Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | O1 | C1 | 113.0° | 113.8° |
| O1 | C4 | C3 | 110.6° | 109.2° |
| O1 | C4 | H7 | 109.2° | 109.5° |
| O1 | C4 | H8 | 109.2° | 109.6° |
| O1 | C1 | C2 | 112.3° | 109.3° |
| O1 | C1 | H2 | 108.8° | 109.5° |
| O1 | C1 | H1 | 108.8° | 109.5° |
| C4 | C3 | N1 | 102.2° | 109.2° |
| C3 | C4 | H7 | 109.2° | 109.5° |
| C3 | C4 | H8 | 109.2° | 109.5° |
| C4 | C3 | H6 | 111.2° | 109.5° |
| C4 | C3 | H5 | 111.3° | 109.5° |
| C1 | C2 | N1 | 109.7° | 109.3° |
| C2 | C1 | H2 | 108.7° | 109.5° |
| C2 | C1 | H1 | 108.7° | 109.5° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 109.4° | 109.5° |
| C3 | N1 | C2 | 117.2° | 110.8° |
| C3 | N1 | C5 | 121.8° | 111.0° |
| N1 | C3 | H6 | 111.3° | 109.5° |
| N1 | C3 | H5 | 111.2° | 109.5° |
| C2 | N1 | C5 | 120.1° | 111.0° |
| N1 | C2 | H3 | 109.4° | 109.5° |
| N1 | C2 | H4 | 109.4° | 109.5° |
| N1 | C5 | N2 | 115.7° | 120.8° |
| N1 | C5 | C8 | 126.5° | 120.9° |
| C5 | N2 | C6 | 119.7° | 121.0° |
| N2 | C5 | C8 | 117.8° | 118.3° |
| N2 | C6 | N3 | 128.0° | 122.7° |
| N2 | C6 | H9 | 116.0° | 118.7° |
| C5 | C8 | C10 | 143.3° | 135.1° |
| C5 | C8 | C7 | 117.2° | 118.8° |
| O2 | C14 | C15 | 118.3° | 120.1° |
| O2 | C14 | C13 | 121.7° | 120.0° |
| C14 | O2 | H15 | 109.5° | 114.0° |
| C14 | C15 | C16 | 119.1° | 120.3° |
| C15 | C14 | C13 | 119.9° | 119.9° |
| C14 | C15 | H13 | 120.4° | 119.9° |
| C15 | C16 | C11 | 121.2° | 120.3° |
| C16 | C15 | H13 | 120.5° | 119.9° |
| C15 | C16 | H14 | 119.4° | 119.9° |
| C6 | N3 | C7 | 111.8° | 120.7° |
| N3 | C6 | H9 | 116.0° | 118.6° |
| C14 | C13 | C17 | 120.0° | 120.2° |
| C14 | C13 | C12 | 121.1° | 119.7° |
| C16 | C11 | C12 | 120.2° | 120.1° |
| C16 | C11 | C10 | 112.8° | 120.0° |
| C11 | C16 | H14 | 119.4° | 119.8° |
| C10 | C8 | C7 | 99.5° | 106.2° |
| C8 | C10 | C11 | 121.2° | 126.7° |
| C8 | C10 | C9 | 117.9° | 106.5° |
| C8 | C7 | N3 | 125.5° | 118.5° |
| C8 | C7 | N4 | 102.8° | 107.4° |
| C17 | C13 | C12 | 118.9° | 120.2° |
| C13 | C17 | H16 | 122.2° | 120.0° |
| C13 | C17 | O3 | 115.6° | 120.0° |
| C13 | C12 | C11 | 118.3° | 119.7° |
| C13 | C12 | H12 | 120.8° | 120.1° |
| C12 | C11 | C10 | 126.8° | 119.9° |
| C11 | C12 | H12 | 120.8° | 120.2° |
| C11 | C10 | C9 | 120.3° | 126.7° |
| N3 | C7 | N4 | 131.6° | 134.1° |
| C10 | C9 | N4 | 102.9° | 109.6° |
| C10 | C9 | H11 | 128.5° | 125.1° |
| C7 | N4 | C9 | 116.8° | 110.3° |
| C7 | N4 | H10 | 121.6° | 124.9° |
| C9 | N4 | H10 | 121.6° | 124.8° |
| N4 | C9 | H11 | 128.6° | 125.3° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H16 | C17 | O3 | 122.2° | 120.0° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C4 | C3 | H7 | 120.1° | 119.9° |
| O1 | C4 | C3 | H8 | 120.2° | 120.0° |
| C4 | O1 | C1 | C2 | 31.5° | 58.6° |
| O1 | C4 | C3 | N1 | 71.8° | 56.8° |
| O1 | C4 | H7 | H8 | 119.5° | 120.2° |
| C4 | O1 | C1 | H2 | 151.9° | 178.6° |
| C4 | O1 | C1 | H1 | 88.9° | 61.2° |
| O1 | C4 | C3 | H6 | 47.0° | 63.1° |
| O1 | C4 | C3 | H5 | 169.4° | 176.7° |
| C1 | O1 | C4 | C3 | 30.3° | 58.7° |
| O1 | C1 | C2 | H2 | 120.4° | 120.0° |
| O1 | C1 | C2 | H1 | 120.4° | 119.9° |
| O1 | C1 | C2 | N1 | 53.6° | 56.8° |
| C1 | O1 | C4 | H7 | 150.5° | 61.2° |
| C1 | O1 | C4 | H8 | 89.9° | 178.6° |
| O1 | C1 | H2 | H1 | 118.7° | 120.1° |
| O1 | C1 | C2 | H3 | 66.4° | 176.8° |
| O1 | C1 | C2 | H4 | 173.7° | 63.1° |
| C4 | C3 | N1 | H6 | 118.8° | 119.9° |
| C4 | C3 | N1 | H5 | 118.9° | 119.9° |
| C4 | C3 | N1 | C2 | 48.4° | 58.6° |
| C4 | C3 | N1 | C5 | 120.7° | 177.6° |
| C3 | C4 | H7 | H8 | 119.5° | 120.1° |
| C4 | C3 | H6 | H5 | 123.4° | 120.1° |
| C1 | C2 | N1 | C3 | 8.9° | 58.6° |
| C1 | C2 | N1 | H3 | 120.0° | 120.0° |
| C1 | C2 | N1 | H4 | 120.0° | 119.9° |
| C1 | C2 | N1 | C5 | 178.2° | 177.6° |
| C2 | C1 | H2 | H1 | 118.7° | 120.1° |
| C1 | C2 | H3 | H4 | 119.9° | 120.1° |
| C3 | N1 | C2 | C5 | 169.3° | 123.8° |
| C3 | N1 | C5 | N2 | 42.4° | 69.2° |
| C3 | N1 | C5 | C8 | 141.2° | 110.8° |
| N1 | C3 | C4 | H7 | 168.0° | 63.0° |
| N1 | C3 | C4 | H8 | 48.4° | 176.8° |
| C3 | N1 | C2 | H3 | 111.1° | 178.6° |
| C3 | N1 | C2 | H4 | 128.9° | 61.3° |
| N1 | C3 | H6 | H5 | 123.3° | 120.1° |
| C2 | N1 | C5 | N2 | 126.5° | 54.4° |
| C2 | N1 | C5 | C8 | 50.0° | 125.6° |
| N1 | C2 | C1 | H2 | 174.1° | 176.8° |
| N1 | C2 | C1 | H1 | 66.8° | 63.1° |
| N1 | C2 | H3 | H4 | 119.9° | 120.1° |
| C2 | N1 | C3 | H6 | 70.4° | 61.3° |
| C2 | N1 | C3 | H5 | 167.2° | 178.5° |
| N1 | C5 | N2 | C8 | 176.8° | 180.0° |
| N1 | C5 | N2 | C6 | 177.3° | 180.0° |
| N1 | C5 | C8 | C10 | 0.7° | 0.1° |
| N1 | C5 | C8 | C7 | 176.9° | 180.0° |
| C5 | N1 | C2 | H3 | 58.2° | 57.6° |
| C5 | N1 | C2 | H4 | 61.7° | 62.5° |
| C5 | N1 | C3 | H6 | 120.4° | 62.5° |
| C5 | N1 | C3 | H5 | 1.9° | 57.7° |
| C5 | N2 | C6 | N3 | 0.1° | 0.1° |
| N2 | C5 | C8 | C10 | 177.1° | 179.9° |
| N2 | C5 | C8 | C7 | 0.5° | 0.0° |
| C5 | N2 | C6 | H9 | 179.9° | 180.0° |
| C6 | N2 | C5 | C8 | 0.5° | 0.0° |
| N2 | C6 | N3 | H9 | 180.0° | 179.9° |
| N2 | C6 | N3 | C7 | 0.5° | 0.1° |
| C5 | C8 | C10 | C7 | 177.8° | 180.0° |
| C5 | C8 | C10 | C11 | 7.5° | 0.0° |
| C5 | C8 | C7 | N3 | 0.1° | 0.1° |
| C5 | C8 | C10 | C9 | 179.0° | 179.9° |
| C5 | C8 | C7 | N4 | 180.0° | 179.9° |
| O2 | C14 | C15 | C13 | 179.8° | 179.9° |
| O2 | C14 | C15 | C16 | 179.3° | 180.0° |
| O2 | C14 | C13 | C17 | 0.0° | 0.0° |
| O2 | C14 | C13 | C12 | 179.7° | 179.7° |
| O2 | C14 | C15 | H13 | 0.7° | 0.1° |
| C14 | C15 | C16 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.6° | 0.2° |
| C15 | C14 | C13 | C17 | 179.7° | 179.9° |
| C15 | C14 | C13 | C12 | 0.0° | 0.3° |
| C14 | C15 | C16 | H14 | 179.4° | 179.9° |
| C15 | C14 | O2 | H15 | 180.0° | 90.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.1° |
| C15 | C16 | C11 | H14 | 180.0° | 179.7° |
| C15 | C16 | C11 | C12 | 2.2° | 0.3° |
| C15 | C16 | C11 | C10 | 177.4° | 179.8° |
| C6 | N3 | C7 | C8 | 0.5° | 0.1° |
| C6 | N3 | C7 | N4 | 179.7° | 180.0° |
| C14 | C13 | C17 | C12 | 179.7° | 179.7° |
| C14 | C13 | C12 | C11 | 1.6° | 0.3° |
| C13 | C14 | C15 | H13 | 179.6° | 180.0° |
| C14 | C13 | C17 | H16 | 111.4° | 0.3° |
| C14 | C13 | C12 | H12 | 178.5° | 179.7° |
| C13 | C14 | O2 | H15 | 0.3° | 90.0° |
| C14 | C13 | C17 | O3 | 68.6° | 179.7° |
| C16 | C11 | C10 | C8 | 47.7° | 50.0° |
| C16 | C11 | C12 | C13 | 2.6° | 0.0° |
| C16 | C11 | C12 | C10 | 174.4° | 180.0° |
| C16 | C11 | C10 | C9 | 123.6° | 129.9° |
| C11 | C16 | C15 | H13 | 179.4° | 179.7° |
| C16 | C11 | C12 | H12 | 177.4° | 180.0° |
| C8 | C10 | C11 | C12 | 137.5° | 130.0° |
| C8 | C10 | C11 | C9 | 171.3° | 179.9° |
| C10 | C8 | C7 | N3 | 178.7° | 179.9° |
| C10 | C8 | C7 | N4 | 1.5° | 0.0° |
| C8 | C10 | C9 | N4 | 3.4° | 0.1° |
| C8 | C10 | C9 | H11 | 176.5° | 179.9° |
| C7 | C8 | C10 | C11 | 174.7° | 180.0° |
| C8 | C7 | N3 | N4 | 179.8° | 179.9° |
| C7 | C8 | C10 | C9 | 3.2° | 0.0° |
| C8 | C7 | N4 | C9 | 0.3° | 0.0° |
| C8 | C7 | N4 | H10 | 179.7° | 180.0° |
| C17 | C13 | C12 | C11 | 178.1° | 180.0° |
| C13 | C17 | H16 | O3 | 180.0° | 180.0° |
| C17 | C13 | C12 | H12 | 1.8° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 177.0° | 180.0° |
| C12 | C13 | C17 | H16 | 68.9° | 180.0° |
| C12 | C13 | C17 | O3 | 111.1° | 0.0° |
| C12 | C11 | C10 | C9 | 51.2° | 50.1° |
| C12 | C11 | C16 | H14 | 177.8° | 180.0° |
| C11 | C10 | C9 | N4 | 175.0° | 180.0° |
| C11 | C10 | C9 | H11 | 4.9° | 0.2° |
| C10 | C11 | C12 | H12 | 3.0° | 0.0° |
| C10 | C11 | C16 | H14 | 2.6° | 0.0° |
| N3 | C7 | N4 | C9 | 179.5° | 179.9° |
| C7 | N3 | C6 | H9 | 179.5° | 180.0° |
| N3 | C7 | N4 | H10 | 0.5° | 0.1° |
| C10 | C9 | N4 | C7 | 2.2° | 0.0° |
| C10 | C9 | N4 | H11 | 180.0° | 179.9° |
| C10 | C9 | N4 | H10 | 177.8° | 180.0° |
| C7 | N4 | C9 | H10 | 180.0° | 180.0° |
| C7 | N4 | C9 | H11 | 177.8° | 179.9° |
| H7 | C4 | C3 | H6 | 73.1° | 177.0° |
| H7 | C4 | C3 | H5 | 49.2° | 56.8° |
| H8 | C4 | C3 | H6 | 167.2° | 56.9° |
| H8 | C4 | C3 | H5 | 70.5° | 63.3° |
| H13 | C15 | C16 | H14 | 0.6° | 0.0° |
| H2 | C1 | C2 | H3 | 54.0° | 63.2° |
| H2 | C1 | C2 | H4 | 65.9° | 56.9° |
| H1 | C1 | C2 | H3 | 173.2° | 56.8° |
| H1 | C1 | C2 | H4 | 53.3° | 177.0° |
| H10 | N4 | C9 | H11 | 2.2° | 0.1° |
