EWU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C5 | O1 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C8 | N3 | sing | 1.46Å | 1.45Å | |
| O1 | C3 | sing | 1.35Å | 1.36Å | |
| N | C3 | doub | 1.32Å | 1.36Å | Aromatic |
| N | C1 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| N3 | C1 | sing | 1.38Å | 1.33Å | |
| N3 | C4 | sing | 1.35Å | 1.32Å | |
| C6 | O2 | sing | 1.43Å | 1.42Å | |
| C1 | C | doub | 1.40Å | 1.47Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | O | doub | 1.22Å | 1.29Å | |
| C4 | N2 | sing | 1.35Å | 1.34Å | |
| C | C2 | sing | 1.39Å | 1.48Å | Aromatic |
| C | N2 | sing | 1.39Å | 1.34Å | |
| C2 | N4 | sing | 1.39Å | 1.36Å | |
| O2 | C7 | sing | 1.43Å | 1.43Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C14 | 121.4° | 120.0° |
| C12 | C11 | C10 | 119.4° | 120.0° |
| C12 | C11 | H4 | 120.3° | 120.0° |
| C11 | C12 | H5 | 119.3° | 120.0° |
| C12 | C14 | C13 | 119.3° | 120.0° |
| C14 | C12 | H5 | 119.3° | 120.0° |
| C12 | C14 | H6 | 120.3° | 119.9° |
| C11 | C10 | C9 | 119.9° | 120.0° |
| C11 | C10 | H3 | 120.0° | 120.0° |
| C10 | C11 | H4 | 120.3° | 120.0° |
| C14 | C13 | C9 | 119.6° | 120.0° |
| C13 | C14 | H6 | 120.3° | 120.0° |
| C14 | C13 | H7 | 120.2° | 120.0° |
| C10 | C9 | C13 | 120.3° | 120.0° |
| C10 | C9 | C8 | 119.9° | 120.0° |
| C9 | C10 | H3 | 120.0° | 120.0° |
| C13 | C9 | C8 | 119.7° | 120.0° |
| C9 | C13 | H7 | 120.2° | 120.0° |
| C9 | C8 | N3 | 110.2° | 109.4° |
| C9 | C8 | H1 | 109.3° | 109.5° |
| C9 | C8 | H2 | 109.3° | 109.5° |
| O1 | C5 | C6 | 112.0° | 109.5° |
| C5 | O1 | C3 | 121.1° | 117.0° |
| O1 | C5 | H11 | 108.8° | 109.5° |
| O1 | C5 | H12 | 108.8° | 109.4° |
| C5 | C6 | O2 | 110.3° | 109.4° |
| C6 | C5 | H11 | 108.8° | 109.5° |
| C6 | C5 | H12 | 108.8° | 109.5° |
| C5 | C6 | H13 | 109.3° | 109.5° |
| C5 | C6 | H14 | 109.3° | 109.5° |
| C8 | N3 | C1 | 126.0° | 125.7° |
| C8 | N3 | C4 | 128.2° | 125.7° |
| N3 | C8 | H1 | 109.3° | 109.4° |
| N3 | C8 | H2 | 109.3° | 109.5° |
| O1 | C3 | N | 121.2° | 119.0° |
| O1 | C3 | N1 | 116.0° | 118.9° |
| C3 | N | C1 | 121.1° | 120.6° |
| N | C3 | N1 | 122.8° | 122.1° |
| N | C1 | N3 | 134.8° | 134.1° |
| N | C1 | C | 119.2° | 119.0° |
| C3 | N1 | C2 | 121.6° | 120.9° |
| C1 | N3 | C4 | 105.8° | 108.6° |
| N3 | C1 | C | 106.0° | 106.9° |
| N3 | C4 | O | 122.8° | 125.2° |
| N3 | C4 | N2 | 116.1° | 109.6° |
| C6 | O2 | C7 | 112.3° | 114.0° |
| O2 | C6 | H13 | 109.2° | 109.5° |
| O2 | C6 | H14 | 109.2° | 109.5° |
| C1 | C | C2 | 116.9° | 118.7° |
| C1 | C | N2 | 108.2° | 106.9° |
| N1 | C2 | C | 118.4° | 118.6° |
| N1 | C2 | N4 | 122.2° | 120.7° |
| O | C4 | N2 | 121.1° | 125.2° |
| C4 | N2 | C | 103.8° | 108.0° |
| C4 | N2 | H10 | 128.1° | 126.0° |
| C2 | C | N2 | 134.8° | 134.4° |
| C | C2 | N4 | 119.4° | 120.7° |
| C | N2 | H10 | 128.1° | 126.0° |
| C2 | N4 | H8 | 109.5° | 120.0° |
| C2 | N4 | H9 | 109.5° | 119.9° |
| O2 | C7 | H15 | 109.5° | 109.5° |
| O2 | C7 | H16 | 109.5° | 109.5° |
| O2 | C7 | H17 | 109.5° | 109.5° |
| H1 | C8 | H2 | 109.4° | 109.5° |
| H8 | N4 | H9 | 109.5° | 120.0° |
| H11 | C5 | H12 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.5° | 109.4° |
| H15 | C7 | H16 | 109.5° | 109.4° |
| H15 | C7 | H17 | 109.5° | 109.5° |
| H16 | C7 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C14 | H5 | 180.0° | 180.0° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C11 | C12 | C14 | C13 | 0.4° | 0.2° |
| C12 | C11 | C10 | C9 | 0.8° | 0.0° |
| C12 | C11 | C10 | H3 | 179.2° | 180.0° |
| C11 | C12 | C14 | H6 | 179.6° | 180.0° |
| C14 | C12 | C11 | C10 | 0.6° | 0.0° |
| C12 | C14 | C13 | H6 | 180.0° | 179.8° |
| C12 | C14 | C13 | C9 | 1.2° | 0.5° |
| C14 | C12 | C11 | H4 | 179.4° | 180.0° |
| C12 | C14 | C13 | H7 | 178.8° | 180.0° |
| C11 | C10 | C9 | H3 | 180.0° | 180.0° |
| C11 | C10 | C9 | C13 | 0.0° | 0.3° |
| C11 | C10 | C9 | C8 | 179.0° | 180.0° |
| C10 | C11 | C12 | H5 | 179.4° | 179.9° |
| C14 | C13 | C9 | C10 | 1.0° | 0.5° |
| C14 | C13 | C9 | H7 | 180.0° | 179.5° |
| C14 | C13 | C9 | C8 | 180.0° | 179.7° |
| C13 | C14 | C12 | H5 | 179.6° | 179.8° |
| C10 | C9 | C13 | C8 | 178.9° | 179.7° |
| C10 | C9 | C8 | N3 | 76.9° | 90.0° |
| C10 | C9 | C8 | H1 | 43.2° | 30.0° |
| C10 | C9 | C8 | H2 | 163.0° | 150.0° |
| C9 | C10 | C11 | H4 | 179.2° | 180.0° |
| C10 | C9 | C13 | H7 | 179.0° | 180.0° |
| C13 | C9 | C8 | N3 | 104.1° | 90.3° |
| C13 | C9 | C8 | H1 | 135.7° | 149.7° |
| C13 | C9 | C8 | H2 | 16.0° | 29.7° |
| C13 | C9 | C10 | H3 | 180.0° | 179.7° |
| C9 | C13 | C14 | H6 | 178.8° | 179.7° |
| C9 | C8 | N3 | H1 | 120.1° | 120.0° |
| C9 | C8 | N3 | H2 | 120.1° | 120.0° |
| C9 | C8 | N3 | C1 | 76.3° | 90.1° |
| C9 | C8 | N3 | C4 | 105.7° | 90.0° |
| C9 | C8 | H1 | H2 | 119.7° | 120.0° |
| C8 | C9 | C10 | H3 | 1.1° | 0.0° |
| C8 | C9 | C13 | H7 | 0.0° | 0.2° |
| O1 | C5 | C6 | H11 | 120.4° | 120.1° |
| O1 | C5 | C6 | H12 | 120.4° | 119.9° |
| C5 | O1 | C3 | N | 3.2° | 180.0° |
| C5 | O1 | C3 | N1 | 177.1° | 0.0° |
| O1 | C5 | C6 | O2 | 54.6° | 65.1° |
| O1 | C5 | H11 | H12 | 118.8° | 119.9° |
| O1 | C5 | C6 | H13 | 65.5° | 175.0° |
| O1 | C5 | C6 | H14 | 174.8° | 55.0° |
| C6 | C5 | O1 | C3 | 75.4° | 180.0° |
| C5 | C6 | O2 | H13 | 120.1° | 120.0° |
| C5 | C6 | O2 | H14 | 120.1° | 120.0° |
| C5 | C6 | O2 | C7 | 176.1° | 180.0° |
| C6 | C5 | H11 | H12 | 118.9° | 120.0° |
| C5 | C6 | H13 | H14 | 119.6° | 120.0° |
| C8 | N3 | C1 | N | 1.3° | 0.1° |
| C8 | N3 | C1 | C4 | 178.4° | 180.0° |
| C8 | N3 | C1 | C | 179.9° | 180.0° |
| C8 | N3 | C4 | O | 0.2° | 0.0° |
| C8 | N3 | C4 | N2 | 180.0° | 179.7° |
| N3 | C8 | H1 | H2 | 119.7° | 120.0° |
| O1 | C3 | N | N1 | 179.7° | 180.0° |
| O1 | C3 | N | C1 | 178.9° | 180.0° |
| O1 | C3 | N1 | C2 | 178.9° | 180.0° |
| C3 | O1 | C5 | H11 | 45.0° | 59.9° |
| C3 | O1 | C5 | H12 | 164.3° | 60.0° |
| C3 | N | C1 | N3 | 178.2° | 179.9° |
| C3 | N | C1 | C | 0.5° | 0.0° |
| N | C3 | N1 | C2 | 0.8° | 0.1° |
| C1 | N | C3 | N1 | 0.8° | 0.0° |
| N | C1 | N3 | C | 178.9° | 179.9° |
| N | C1 | N3 | C4 | 179.6° | 180.0° |
| N | C1 | C | C2 | 0.2° | 0.0° |
| N | C1 | C | N2 | 180.0° | 179.8° |
| C3 | N1 | C2 | C | 0.4° | 0.1° |
| C3 | N1 | C2 | N4 | 179.5° | 180.0° |
| C1 | N3 | C4 | O | 178.1° | 179.9° |
| C1 | N3 | C4 | N2 | 1.7° | 0.2° |
| N3 | C1 | C | C2 | 178.9° | 179.9° |
| N3 | C1 | C | N2 | 0.9° | 0.3° |
| C1 | N3 | C8 | H1 | 163.6° | 149.9° |
| C1 | N3 | C8 | H2 | 43.9° | 29.9° |
| C4 | N3 | C1 | C | 1.5° | 0.0° |
| N3 | C4 | O | N2 | 179.9° | 179.6° |
| N3 | C4 | N2 | C | 1.1° | 0.4° |
| C4 | N3 | C8 | H1 | 14.4° | 30.0° |
| C4 | N3 | C8 | H2 | 134.1° | 150.0° |
| N3 | C4 | N2 | H10 | 178.9° | 179.7° |
| O2 | C6 | C5 | H11 | 175.0° | 55.0° |
| O2 | C6 | C5 | H12 | 65.7° | 175.0° |
| O2 | C6 | H13 | H14 | 119.6° | 120.0° |
| C6 | O2 | C7 | H15 | 180.0° | 60.0° |
| C6 | O2 | C7 | H16 | 60.0° | 60.0° |
| C6 | O2 | C7 | H17 | 60.0° | 180.0° |
| C1 | C | C2 | N1 | 0.2° | 0.1° |
| C1 | C | N2 | C4 | 0.1° | 0.4° |
| C1 | C | C2 | N2 | 179.7° | 179.7° |
| C1 | C | C2 | N4 | 179.3° | 180.0° |
| C1 | C | N2 | H10 | 179.9° | 179.6° |
| N1 | C2 | C | N4 | 179.1° | 179.9° |
| N1 | C2 | C | N2 | 179.9° | 179.7° |
| N1 | C2 | N4 | H8 | 0.0° | 0.1° |
| N1 | C2 | N4 | H9 | 120.0° | 179.9° |
| O | C4 | N2 | C | 178.8° | 179.9° |
| O | C4 | N2 | H10 | 1.2° | 0.0° |
| C4 | N2 | C | C2 | 179.8° | 179.8° |
| C4 | N2 | C | H10 | 180.0° | 179.9° |
| C | C2 | N4 | H8 | 179.1° | 180.0° |
| C | C2 | N4 | H9 | 60.9° | 0.0° |
| C2 | C | N2 | H10 | 0.2° | 0.1° |
| N2 | C | C2 | N4 | 1.0° | 0.2° |
| C2 | N4 | H8 | H9 | 120.0° | 180.0° |
| C7 | O2 | C6 | H13 | 55.9° | 60.0° |
| C7 | O2 | C6 | H14 | 63.8° | 60.0° |
| O2 | C7 | H15 | H16 | 120.0° | 120.0° |
| O2 | C7 | H15 | H17 | 120.0° | 120.0° |
| O2 | C7 | H16 | H17 | 120.0° | 120.0° |
| H3 | C10 | C11 | H4 | 0.8° | 0.1° |
| H4 | C11 | C12 | H5 | 0.6° | 0.0° |
| H5 | C12 | C14 | H6 | 0.4° | 0.0° |
| H6 | C14 | C13 | H7 | 1.2° | 0.2° |
| H11 | C5 | C6 | H13 | 54.9° | 65.0° |
| H11 | C5 | C6 | H14 | 64.9° | 175.0° |
| H12 | C5 | C6 | H13 | 174.2° | 55.0° |
| H12 | C5 | C6 | H14 | 54.4° | 65.0° |
| H15 | C7 | H16 | H17 | 120.0° | 120.0° |
