EAU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C3 | sing | 1.38Å | 1.35Å | |
| O1 | C6 | doub | 1.22Å | 1.21Å | |
| C3 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.37Å | Aromatic |
| N6 | C13 | doub | 1.30Å | 1.34Å | |
| C6 | C4 | sing | 1.47Å | 1.49Å | |
| C6 | N5 | sing | 1.35Å | 1.34Å | |
| N1 | C2 | sing | 1.33Å | 1.37Å | Aromatic |
| C4 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.54Å | 1.53Å | |
| C11 | C10 | sing | 1.54Å | 1.54Å | |
| C13 | N5 | sing | 1.38Å | 1.32Å | |
| C13 | N7 | sing | 1.37Å | 1.34Å | |
| C12 | N4 | sing | 1.44Å | 1.45Å | |
| C2 | N4 | sing | 1.38Å | 1.42Å | |
| C2 | C1 | doub | 1.41Å | 1.41Å | Aromatic |
| N2 | C1 | sing | 1.32Å | 1.35Å | Aromatic |
| N4 | C7 | sing | 1.48Å | 1.46Å | |
| C10 | C9 | sing | 1.50Å | 1.52Å | |
| C1 | C5 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.46Å | 1.52Å | |
| C9 | C8 | sing | 1.55Å | 1.53Å | |
| C5 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | O2 | sing | 1.35Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.38Å | Aromatic |
| O2 | C16 | sing | 1.34Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.38Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| N5 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| N7 | H12 | sing | 0.97Å | 1.00Å | |
| N7 | H13 | sing | 0.97Å | 1.00Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C3 | N1 | 119.8° | 120.0° |
| N3 | C3 | C4 | 120.6° | 120.0° |
| C3 | N3 | H1 | 109.5° | 120.0° |
| C3 | N3 | H2 | 109.5° | 120.0° |
| O1 | C6 | C4 | 122.3° | 120.0° |
| O1 | C6 | N5 | 124.0° | 120.0° |
| N1 | C3 | C4 | 119.6° | 120.1° |
| C3 | N1 | C2 | 122.6° | 120.0° |
| C3 | C4 | C6 | 124.4° | 120.0° |
| C3 | C4 | N2 | 119.7° | 120.0° |
| N6 | C13 | N5 | 120.4° | 119.9° |
| N6 | C13 | N7 | 122.3° | 120.0° |
| C13 | N6 | H14 | 112.0° | 120.0° |
| C4 | C6 | N5 | 113.7° | 120.0° |
| C6 | C4 | N2 | 115.9° | 120.0° |
| C6 | N5 | C13 | 124.3° | 120.0° |
| C6 | N5 | H3 | 117.8° | 120.0° |
| N1 | C2 | N4 | 116.8° | 120.0° |
| N1 | C2 | C1 | 116.3° | 120.0° |
| C4 | N2 | C1 | 121.0° | 120.0° |
| C12 | C11 | C10 | 116.9° | 112.3° |
| C11 | C12 | N4 | 111.3° | 112.0° |
| C11 | C12 | H18 | 109.0° | 109.0° |
| C11 | C12 | H19 | 109.0° | 108.9° |
| C12 | C11 | H20 | 107.6° | 108.9° |
| C12 | C11 | H21 | 107.6° | 108.9° |
| C11 | C10 | C9 | 115.7° | 113.1° |
| C11 | C10 | H10 | 107.9° | 108.8° |
| C11 | C10 | H11 | 107.9° | 108.7° |
| C10 | C11 | H20 | 107.6° | 108.9° |
| C10 | C11 | H21 | 107.6° | 108.9° |
| N5 | C13 | N7 | 117.3° | 120.0° |
| C13 | N5 | H3 | 117.8° | 120.0° |
| C13 | N7 | H12 | 120.0° | 120.0° |
| C13 | N7 | H13 | 120.0° | 120.0° |
| C12 | N4 | C2 | 121.2° | 111.0° |
| C12 | N4 | C7 | 113.2° | 109.5° |
| N4 | C12 | H18 | 109.0° | 109.0° |
| N4 | C12 | H19 | 109.0° | 109.0° |
| N4 | C2 | C1 | 126.9° | 120.0° |
| C2 | N4 | C7 | 125.6° | 111.1° |
| C2 | C1 | N2 | 120.8° | 120.0° |
| C2 | C1 | C5 | 127.8° | 120.0° |
| N2 | C1 | C5 | 111.4° | 120.0° |
| N4 | C7 | C8 | 105.1° | 112.9° |
| N4 | C7 | H4 | 110.6° | 108.8° |
| N4 | C7 | H5 | 110.5° | 108.7° |
| C10 | C9 | C8 | 111.7° | 108.9° |
| C10 | C9 | H8 | 108.9° | 109.6° |
| C10 | C9 | H9 | 108.9° | 109.7° |
| C9 | C10 | H10 | 107.9° | 108.7° |
| C9 | C10 | H11 | 107.9° | 108.8° |
| C1 | C5 | C14 | 125.0° | 125.9° |
| C1 | C5 | O2 | 125.7° | 126.0° |
| C7 | C8 | C9 | 109.5° | 111.6° |
| C8 | C7 | H4 | 110.6° | 108.8° |
| C8 | C7 | H5 | 110.6° | 108.8° |
| C7 | C8 | H6 | 109.4° | 109.1° |
| C7 | C8 | H7 | 109.5° | 109.0° |
| C9 | C8 | H6 | 109.4° | 109.1° |
| C9 | C8 | H7 | 109.4° | 108.9° |
| C8 | C9 | H8 | 108.9° | 109.5° |
| C8 | C9 | H9 | 108.9° | 109.6° |
| C14 | C5 | O2 | 109.1° | 108.1° |
| C5 | C14 | C15 | 107.1° | 106.7° |
| C5 | C14 | H15 | 126.4° | 126.7° |
| C5 | O2 | C16 | 107.0° | 109.4° |
| C14 | C15 | C16 | 107.8° | 107.1° |
| C15 | C14 | H15 | 126.4° | 126.6° |
| C14 | C15 | H16 | 126.1° | 126.5° |
| O2 | C16 | C15 | 108.8° | 108.7° |
| O2 | C16 | H17 | 125.6° | 125.6° |
| C16 | C15 | H16 | 126.1° | 126.5° |
| C15 | C16 | H17 | 125.6° | 125.7° |
| H1 | N3 | H2 | 109.4° | 120.0° |
| H4 | C7 | H5 | 109.5° | 108.8° |
| H6 | C8 | H7 | 109.5° | 109.0° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 108.7° |
| H12 | N7 | H13 | 120.0° | 120.0° |
| H18 | C12 | H19 | 109.5° | 108.9° |
| H20 | C11 | H21 | 109.5° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C3 | N1 | C4 | 179.4° | 180.0° |
| N3 | C3 | C4 | C6 | 0.1° | 0.1° |
| N3 | C3 | N1 | C2 | 179.4° | 179.9° |
| N3 | C3 | C4 | N2 | 179.0° | 180.0° |
| C3 | N3 | H1 | H2 | 120.0° | 180.0° |
| O1 | C6 | C4 | C3 | 11.6° | 5.5° |
| O1 | C6 | C4 | N5 | 178.2° | 180.0° |
| O1 | C6 | C4 | N2 | 169.3° | 174.6° |
| O1 | C6 | N5 | C13 | 18.4° | 5.0° |
| O1 | C6 | N5 | H3 | 161.6° | 175.0° |
| N1 | C3 | C4 | C6 | 179.5° | 180.0° |
| N1 | C3 | C4 | N2 | 0.4° | 0.0° |
| C3 | N1 | C2 | N4 | 179.0° | 180.0° |
| C3 | N1 | C2 | C1 | 0.2° | 0.1° |
| N1 | C3 | N3 | H1 | 0.0° | 6.4° |
| N1 | C3 | N3 | H2 | 120.0° | 173.6° |
| C3 | C4 | C6 | N2 | 179.1° | 180.0° |
| C3 | C4 | C6 | N5 | 166.6° | 174.5° |
| C4 | C3 | N1 | C2 | 0.0° | 0.0° |
| C3 | C4 | N2 | C1 | 0.7° | 0.0° |
| C4 | C3 | N3 | H1 | 179.4° | 173.6° |
| C4 | C3 | N3 | H2 | 60.6° | 6.5° |
| N6 | C13 | N5 | C6 | 0.5° | 5.2° |
| N6 | C13 | N5 | N7 | 179.9° | 180.0° |
| N6 | C13 | N5 | H3 | 179.5° | 174.8° |
| N6 | C13 | N7 | H12 | 179.9° | 175.0° |
| N6 | C13 | N7 | H13 | 0.1° | 5.0° |
| C4 | C6 | N5 | C13 | 163.5° | 175.0° |
| C6 | C4 | N2 | C1 | 179.9° | 180.0° |
| C4 | C6 | N5 | H3 | 16.5° | 5.0° |
| N5 | C6 | C4 | N2 | 12.5° | 5.5° |
| C6 | N5 | C13 | H3 | 180.0° | 180.0° |
| C6 | N5 | C13 | N7 | 179.4° | 174.8° |
| N1 | C2 | N4 | C12 | 2.3° | 66.6° |
| N1 | C2 | N4 | C1 | 178.7° | 179.9° |
| N1 | C2 | C1 | N2 | 0.1° | 0.1° |
| N1 | C2 | N4 | C7 | 176.4° | 55.4° |
| N1 | C2 | C1 | C5 | 178.4° | 180.0° |
| C4 | N2 | C1 | C2 | 0.6° | 0.0° |
| C4 | N2 | C1 | C5 | 178.2° | 180.0° |
| C12 | C11 | C10 | H20 | 121.1° | 120.7° |
| C12 | C11 | C10 | H21 | 121.1° | 120.7° |
| C11 | C12 | N4 | H18 | 120.3° | 120.7° |
| C11 | C12 | N4 | H19 | 120.3° | 120.6° |
| C11 | C12 | N4 | C2 | 82.3° | 140.7° |
| C11 | C12 | N4 | C7 | 96.6° | 96.4° |
| C12 | C11 | C10 | C9 | 15.8° | 41.7° |
| C12 | C11 | C10 | H10 | 136.7° | 162.6° |
| C12 | C11 | C10 | H11 | 105.0° | 79.2° |
| C11 | C12 | H18 | H19 | 119.2° | 118.7° |
| C12 | C11 | H20 | H21 | 116.7° | 118.6° |
| C10 | C11 | C12 | N4 | 53.4° | 41.1° |
| C11 | C10 | C9 | H10 | 120.9° | 120.9° |
| C11 | C10 | C9 | H11 | 120.9° | 120.8° |
| C11 | C10 | C9 | C8 | 76.1° | 92.1° |
| C11 | C10 | C9 | H8 | 44.2° | 27.6° |
| C11 | C10 | C9 | H9 | 163.6° | 147.9° |
| C11 | C10 | H10 | H11 | 117.2° | 118.2° |
| C10 | C11 | C12 | H18 | 173.6° | 161.7° |
| C10 | C11 | C12 | H19 | 66.9° | 79.5° |
| C10 | C11 | H20 | H21 | 116.6° | 118.6° |
| N5 | C13 | N7 | H12 | 0.0° | 5.0° |
| N5 | C13 | N7 | H13 | 180.0° | 175.0° |
| N5 | C13 | N6 | H14 | 179.9° | 179.9° |
| N7 | C13 | N5 | H3 | 0.5° | 5.1° |
| C13 | N7 | H12 | H13 | 180.0° | 180.0° |
| N7 | C13 | N6 | H14 | 0.0° | 0.1° |
| C12 | N4 | C2 | C7 | 178.7° | 122.0° |
| C12 | N4 | C2 | C1 | 179.0° | 113.5° |
| C12 | N4 | C7 | C8 | 85.0° | 83.2° |
| C12 | N4 | C7 | H4 | 155.7° | 155.9° |
| C12 | N4 | C7 | H5 | 34.3° | 37.6° |
| N4 | C12 | H18 | H19 | 119.2° | 118.7° |
| N4 | C12 | C11 | H20 | 174.4° | 161.8° |
| N4 | C12 | C11 | H21 | 67.7° | 79.7° |
| N4 | C2 | C1 | N2 | 178.5° | 180.0° |
| N4 | C2 | C1 | C5 | 2.9° | 0.1° |
| C2 | N4 | C7 | C8 | 93.8° | 153.9° |
| C2 | N4 | C7 | H4 | 25.5° | 33.0° |
| C2 | N4 | C7 | H5 | 146.9° | 85.3° |
| C2 | N4 | C12 | H18 | 38.0° | 20.0° |
| C2 | N4 | C12 | H19 | 157.5° | 98.8° |
| C2 | C1 | N2 | C5 | 178.8° | 179.9° |
| C1 | C2 | N4 | C7 | 2.2° | 124.5° |
| C2 | C1 | C5 | C14 | 70.5° | 140.5° |
| C2 | C1 | C5 | O2 | 114.3° | 39.5° |
| N2 | C1 | C5 | C14 | 108.1° | 39.6° |
| N2 | C1 | C5 | O2 | 67.1° | 140.4° |
| N4 | C7 | C8 | H4 | 119.3° | 120.9° |
| N4 | C7 | C8 | H5 | 119.3° | 120.8° |
| N4 | C7 | C8 | C9 | 73.0° | 61.3° |
| N4 | C7 | H4 | H5 | 122.0° | 118.2° |
| N4 | C7 | C8 | H6 | 47.0° | 178.1° |
| N4 | C7 | C8 | H7 | 167.1° | 59.1° |
| C7 | N4 | C12 | H18 | 143.1° | 142.9° |
| C7 | N4 | C12 | H19 | 23.7° | 24.2° |
| C10 | C9 | C8 | C7 | 88.6° | 77.2° |
| C10 | C9 | C8 | H8 | 120.3° | 119.8° |
| C10 | C9 | C8 | H9 | 120.3° | 120.0° |
| C10 | C9 | C8 | H6 | 31.4° | 162.2° |
| C10 | C9 | C8 | H7 | 151.4° | 43.3° |
| C10 | C9 | H8 | H9 | 119.0° | 120.4° |
| C9 | C10 | H10 | H11 | 117.2° | 118.3° |
| C9 | C10 | C11 | H20 | 105.2° | 79.0° |
| C9 | C10 | C11 | H21 | 136.9° | 162.4° |
| C1 | C5 | C14 | O2 | 175.9° | 180.0° |
| C1 | C5 | C14 | C15 | 178.5° | 180.0° |
| C1 | C5 | O2 | C16 | 178.5° | 180.0° |
| C1 | C5 | C14 | H15 | 1.5° | 0.0° |
| C7 | C8 | C9 | H6 | 120.0° | 120.6° |
| C7 | C8 | C9 | H7 | 120.0° | 120.5° |
| C8 | C7 | H4 | H5 | 122.1° | 118.4° |
| C7 | C8 | H6 | H7 | 120.0° | 119.0° |
| C7 | C8 | C9 | H8 | 31.7° | 42.6° |
| C7 | C8 | C9 | H9 | 151.1° | 162.8° |
| C9 | C8 | C7 | H4 | 167.7° | 177.8° |
| C9 | C8 | C7 | H5 | 46.4° | 59.5° |
| C9 | C8 | H6 | H7 | 119.9° | 118.9° |
| C8 | C9 | H8 | H9 | 119.0° | 120.2° |
| C8 | C9 | C10 | H10 | 163.0° | 147.0° |
| C8 | C9 | C10 | H11 | 44.8° | 28.7° |
| C5 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C5 | O2 | C16 | 2.7° | 0.0° |
| C5 | C14 | C15 | C16 | 1.5° | 0.0° |
| C5 | C14 | C15 | H16 | 178.4° | 180.0° |
| O2 | C5 | C14 | C15 | 2.7° | 0.0° |
| C5 | O2 | C16 | C15 | 1.7° | 0.0° |
| O2 | C5 | C14 | H15 | 177.4° | 180.0° |
| C5 | O2 | C16 | H17 | 178.3° | 180.0° |
| C14 | C15 | C16 | O2 | 0.1° | 0.0° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C14 | C15 | C16 | H17 | 179.9° | 179.9° |
| O2 | C16 | C15 | H17 | 180.0° | 179.9° |
| O2 | C16 | C15 | H16 | 179.9° | 180.0° |
| C16 | C15 | C14 | H15 | 178.5° | 180.0° |
| H4 | C7 | C8 | H6 | 72.3° | 57.2° |
| H4 | C7 | C8 | H7 | 47.7° | 61.7° |
| H5 | C7 | C8 | H6 | 166.3° | 61.2° |
| H5 | C7 | C8 | H7 | 73.6° | 179.9° |
| H6 | C8 | C9 | H8 | 151.7° | 78.0° |
| H6 | C8 | C9 | H9 | 88.9° | 42.2° |
| H7 | C8 | C9 | H8 | 88.3° | 163.1° |
| H7 | C8 | C9 | H9 | 31.1° | 76.7° |
| H8 | C9 | C10 | H10 | 76.7° | 93.3° |
| H8 | C9 | C10 | H11 | 165.1° | 148.4° |
| H9 | C9 | C10 | H10 | 42.7° | 27.0° |
| H9 | C9 | C10 | H11 | 75.5° | 91.2° |
| H10 | C10 | C11 | H20 | 15.7° | 41.9° |
| H10 | C10 | C11 | H21 | 102.2° | 76.7° |
| H11 | C10 | C11 | H20 | 133.9° | 160.1° |
| H11 | C10 | C11 | H21 | 16.1° | 41.6° |
| H15 | C14 | C15 | H16 | 1.6° | 0.0° |
| H16 | C15 | C16 | H17 | 0.1° | 0.1° |
| H18 | C12 | C11 | H20 | 65.3° | 77.6° |
| H18 | C12 | C11 | H21 | 52.6° | 41.0° |
| H19 | C12 | C11 | H20 | 54.2° | 41.2° |
| H19 | C12 | C11 | H21 | 172.0° | 159.7° |
