EWL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C5 | sing | 1.43Å | 1.43Å | |
| O1 | C3 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| N1 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | N | sing | 1.32Å | 1.37Å | Aromatic |
| C15 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| N4 | C2 | sing | 1.39Å | 1.33Å | |
| C2 | C | doub | 1.39Å | 1.47Å | Aromatic |
| N | C1 | doub | 1.33Å | 1.37Å | Aromatic |
| C14 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.48Å | Aromatic |
| C | N2 | sing | 1.39Å | 1.35Å | |
| C1 | N3 | sing | 1.38Å | 1.34Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.48Å | |
| N2 | C4 | sing | 1.35Å | 1.34Å | |
| N3 | C9 | sing | 1.47Å | 1.47Å | |
| N3 | C4 | sing | 1.35Å | 1.36Å | |
| C4 | O | doub | 1.22Å | 1.30Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | 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 | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | O1 | C3 | 119.9° | 117.0° |
| O1 | C5 | C6 | 111.8° | 109.4° |
| O1 | C5 | H11 | 108.9° | 109.5° |
| O1 | C5 | H12 | 108.9° | 109.5° |
| O1 | C3 | N1 | 115.7° | 118.9° |
| O1 | C3 | N | 122.6° | 119.0° |
| C5 | C6 | C7 | 113.9° | 109.5° |
| C6 | C5 | H11 | 108.9° | 109.5° |
| C6 | C5 | H12 | 108.9° | 109.5° |
| C5 | C6 | H13 | 108.3° | 109.5° |
| C5 | C6 | H14 | 108.4° | 109.5° |
| C3 | N1 | C2 | 121.8° | 120.9° |
| N1 | C3 | N | 121.7° | 122.1° |
| N1 | C2 | N4 | 119.8° | 120.7° |
| N1 | C2 | C | 121.1° | 118.6° |
| C3 | N | C1 | 121.1° | 120.6° |
| C13 | C15 | C14 | 119.8° | 120.0° |
| C15 | C13 | C12 | 120.6° | 120.0° |
| C15 | C13 | H5 | 119.7° | 120.0° |
| C13 | C15 | H6 | 120.1° | 120.0° |
| C15 | C14 | C10 | 118.9° | 120.0° |
| C14 | C15 | H6 | 120.1° | 120.0° |
| C15 | C14 | H7 | 120.6° | 120.0° |
| C13 | C12 | C11 | 118.6° | 120.0° |
| C13 | C12 | H4 | 120.7° | 120.0° |
| C12 | C13 | H5 | 119.7° | 120.0° |
| C6 | C7 | C8 | 115.2° | 109.5° |
| C7 | C6 | H13 | 108.4° | 109.5° |
| C7 | C6 | H14 | 108.3° | 109.4° |
| C6 | C7 | H15 | 108.0° | 109.5° |
| C6 | C7 | H16 | 108.0° | 109.5° |
| C8 | C7 | H15 | 108.0° | 109.5° |
| C8 | C7 | H16 | 108.0° | 109.5° |
| C7 | C8 | H17 | 109.5° | 109.5° |
| C7 | C8 | H18 | 109.5° | 109.5° |
| C7 | C8 | H19 | 109.5° | 109.5° |
| N4 | C2 | C | 119.1° | 120.7° |
| C2 | N4 | H8 | 109.5° | 120.0° |
| C2 | N4 | H9 | 109.5° | 120.0° |
| C2 | C | C1 | 114.2° | 118.7° |
| C2 | C | N2 | 136.1° | 134.4° |
| N | C1 | C | 120.0° | 119.1° |
| N | C1 | N3 | 134.8° | 134.0° |
| C14 | C10 | C11 | 121.4° | 120.0° |
| C14 | C10 | C9 | 119.7° | 120.0° |
| C10 | C14 | H7 | 120.6° | 120.0° |
| C12 | C11 | C10 | 120.7° | 120.0° |
| C12 | C11 | H3 | 119.7° | 120.0° |
| C11 | C12 | H4 | 120.7° | 120.0° |
| C1 | C | N2 | 109.6° | 106.9° |
| C | C1 | N3 | 105.1° | 106.8° |
| C | N2 | C4 | 103.3° | 108.0° |
| C | N2 | H10 | 128.4° | 126.0° |
| C1 | N3 | C9 | 124.4° | 125.7° |
| C1 | N3 | C4 | 106.4° | 108.7° |
| C11 | C10 | C9 | 118.9° | 120.0° |
| C10 | C11 | H3 | 119.7° | 120.0° |
| C10 | C9 | N3 | 110.5° | 109.4° |
| C10 | C9 | H1 | 109.2° | 109.5° |
| C10 | C9 | H2 | 109.2° | 109.5° |
| N2 | C4 | N3 | 115.5° | 109.6° |
| N2 | C4 | O | 121.8° | 125.2° |
| C4 | N2 | H10 | 128.3° | 126.0° |
| C9 | N3 | C4 | 129.3° | 125.6° |
| N3 | C9 | H1 | 109.2° | 109.5° |
| N3 | C9 | H2 | 109.2° | 109.5° |
| N3 | C4 | O | 122.7° | 125.2° |
| H1 | C9 | H2 | 109.5° | 109.4° |
| H8 | N4 | H9 | 109.5° | 120.0° |
| H11 | C5 | H12 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.5° | 109.5° |
| H15 | C7 | H16 | 109.5° | 109.4° |
| H17 | C8 | H18 | 109.5° | 109.4° |
| H17 | C8 | H19 | 109.5° | 109.5° |
| H18 | C8 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | C6 | H11 | 120.4° | 120.0° |
| O1 | C5 | C6 | H12 | 120.3° | 120.0° |
| C5 | O1 | C3 | N1 | 171.5° | 0.0° |
| C5 | O1 | C3 | N | 8.6° | 180.0° |
| O1 | C5 | C6 | C7 | 90.3° | 180.0° |
| O1 | C5 | H11 | H12 | 118.9° | 120.1° |
| O1 | C5 | C6 | H13 | 30.3° | 60.0° |
| O1 | C5 | C6 | H14 | 149.0° | 60.0° |
| C3 | O1 | C5 | C6 | 61.4° | 180.0° |
| O1 | C3 | N1 | N | 180.0° | 180.0° |
| O1 | C3 | N1 | C2 | 178.2° | 180.0° |
| O1 | C3 | N | C1 | 179.9° | 180.0° |
| C3 | O1 | C5 | H11 | 59.0° | 60.0° |
| C3 | O1 | C5 | H12 | 178.3° | 60.0° |
| C5 | C6 | C7 | H13 | 120.7° | 120.0° |
| C5 | C6 | C7 | H14 | 120.6° | 120.0° |
| C5 | C6 | C7 | C8 | 135.8° | 180.0° |
| C6 | C5 | H11 | H12 | 119.0° | 120.0° |
| C5 | C6 | H13 | H14 | 118.0° | 120.0° |
| C5 | C6 | C7 | H15 | 103.3° | 60.0° |
| C5 | C6 | C7 | H16 | 15.0° | 59.9° |
| C3 | N1 | C2 | N4 | 179.9° | 180.0° |
| C3 | N1 | C2 | C | 2.2° | 0.0° |
| N1 | C3 | N | C1 | 0.2° | 0.0° |
| C2 | N1 | C3 | N | 1.8° | 0.0° |
| N1 | C2 | N4 | C | 178.0° | 180.0° |
| N1 | C2 | C | C1 | 0.8° | 0.0° |
| N1 | C2 | C | N2 | 177.6° | 179.7° |
| N1 | C2 | N4 | H8 | 0.0° | 0.0° |
| N1 | C2 | N4 | H9 | 120.0° | 180.0° |
| C3 | N | C1 | C | 1.6° | 0.0° |
| C3 | N | C1 | N3 | 179.9° | 180.0° |
| C13 | C15 | C14 | H6 | 180.0° | 179.7° |
| C15 | C13 | C12 | H5 | 180.0° | 180.0° |
| C13 | C15 | C14 | C10 | 0.1° | 0.6° |
| C15 | C13 | C12 | C11 | 0.0° | 0.0° |
| C15 | C13 | C12 | H4 | 180.0° | 179.9° |
| C13 | C15 | C14 | H7 | 179.9° | 179.9° |
| C14 | C15 | C13 | C12 | 0.0° | 0.3° |
| C15 | C14 | C10 | H7 | 180.0° | 179.5° |
| C15 | C14 | C10 | C11 | 0.4° | 0.6° |
| C15 | C14 | C10 | C9 | 179.8° | 179.7° |
| C14 | C15 | C13 | H5 | 180.0° | 179.7° |
| C13 | C12 | C11 | H4 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C13 | C12 | C11 | H3 | 179.7° | 179.9° |
| C12 | C13 | C15 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | H15 | 120.8° | 120.0° |
| C6 | C7 | C8 | H16 | 120.8° | 120.0° |
| C7 | C6 | C5 | H11 | 149.3° | 60.0° |
| C7 | C6 | C5 | H12 | 30.0° | 60.0° |
| C7 | C6 | H13 | H14 | 118.0° | 119.9° |
| C6 | C7 | H15 | H16 | 117.4° | 119.9° |
| C6 | C7 | C8 | H17 | 180.0° | 60.0° |
| C6 | C7 | C8 | H18 | 60.0° | 59.9° |
| C6 | C7 | C8 | H19 | 60.0° | 180.0° |
| C8 | C7 | C6 | H13 | 15.2° | 60.0° |
| C8 | C7 | C6 | H14 | 103.5° | 60.0° |
| C8 | C7 | H15 | H16 | 117.4° | 120.0° |
| C7 | C8 | H17 | H18 | 120.0° | 120.0° |
| C7 | C8 | H17 | H19 | 120.0° | 120.1° |
| C7 | C8 | H18 | H19 | 120.0° | 120.1° |
| N4 | C2 | C | C1 | 178.7° | 180.0° |
| N4 | C2 | C | N2 | 0.4° | 0.3° |
| C2 | N4 | H8 | H9 | 120.0° | 179.9° |
| C2 | C | C1 | N | 1.1° | 0.0° |
| C2 | C | C1 | N2 | 178.8° | 179.7° |
| C2 | C | C1 | N3 | 180.0° | 180.0° |
| C2 | C | N2 | C4 | 179.3° | 179.9° |
| C | C2 | N4 | H8 | 178.0° | 180.0° |
| C | C2 | N4 | H9 | 62.0° | 0.1° |
| C2 | C | N2 | H10 | 0.8° | 0.1° |
| N | C1 | C | N3 | 178.9° | 180.0° |
| N | C1 | C | N2 | 179.9° | 179.8° |
| N | C1 | N3 | C9 | 1.6° | 0.0° |
| N | C1 | N3 | C4 | 179.7° | 180.0° |
| C14 | C10 | C11 | C12 | 0.5° | 0.3° |
| C14 | C10 | C11 | C9 | 179.8° | 179.7° |
| C14 | C10 | C9 | N3 | 99.9° | 90.2° |
| C14 | C10 | C9 | H1 | 139.9° | 149.7° |
| C14 | C10 | C9 | H2 | 20.2° | 29.8° |
| C14 | C10 | C11 | H3 | 179.5° | 179.8° |
| C10 | C14 | C15 | H6 | 179.8° | 179.7° |
| C12 | C11 | C10 | H3 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 179.8° | 180.0° |
| C11 | C12 | C13 | H5 | 180.0° | 180.0° |
| C1 | C | N2 | C4 | 0.8° | 0.4° |
| C | C1 | N3 | C9 | 179.7° | 180.0° |
| C | C1 | N3 | C4 | 1.1° | 0.0° |
| C1 | C | N2 | H10 | 179.2° | 179.6° |
| N2 | C | C1 | N3 | 1.2° | 0.2° |
| C | N2 | C4 | H10 | 180.0° | 180.0° |
| C | N2 | C4 | N3 | 0.2° | 0.4° |
| C | N2 | C4 | O | 180.0° | 179.8° |
| C1 | N3 | C9 | C10 | 75.4° | 90.1° |
| C1 | N3 | C4 | N2 | 0.6° | 0.3° |
| C1 | N3 | C9 | C4 | 178.4° | 179.9° |
| C1 | N3 | C4 | O | 179.2° | 180.0° |
| C1 | N3 | C9 | H1 | 164.4° | 30.0° |
| C1 | N3 | C9 | H2 | 44.7° | 149.9° |
| C11 | C10 | C9 | N3 | 80.3° | 90.0° |
| C11 | C10 | C9 | H1 | 39.9° | 30.0° |
| C11 | C10 | C9 | H2 | 159.5° | 150.0° |
| C10 | C11 | C12 | H4 | 179.7° | 179.9° |
| C11 | C10 | C14 | H7 | 179.6° | 179.9° |
| C10 | C9 | N3 | H1 | 120.2° | 120.0° |
| C10 | C9 | N3 | H2 | 120.1° | 120.0° |
| C10 | C9 | N3 | C4 | 106.2° | 90.0° |
| C10 | C9 | H1 | H2 | 119.5° | 120.0° |
| C9 | C10 | C11 | H3 | 0.2° | 0.0° |
| C9 | C10 | C14 | H7 | 0.1° | 0.2° |
| N2 | C4 | N3 | C9 | 179.2° | 179.8° |
| N2 | C4 | N3 | O | 179.8° | 179.8° |
| C9 | N3 | C4 | O | 0.6° | 0.0° |
| N3 | C9 | H1 | H2 | 119.5° | 120.0° |
| C4 | N3 | C9 | H1 | 14.0° | 150.0° |
| C4 | N3 | C9 | H2 | 133.7° | 30.0° |
| N3 | C4 | N2 | H10 | 179.8° | 179.6° |
| O | C4 | N2 | H10 | 0.0° | 0.2° |
| H3 | C11 | C12 | H4 | 0.3° | 0.0° |
| H4 | C12 | C13 | H5 | 0.1° | 0.1° |
| H5 | C13 | C15 | H6 | 0.0° | 0.0° |
| H6 | C15 | C14 | H7 | 0.1° | 0.2° |
| H11 | C5 | C6 | H13 | 90.0° | 180.0° |
| H11 | C5 | C6 | H14 | 28.7° | 59.9° |
| H12 | C5 | C6 | H13 | 150.7° | 60.0° |
| H12 | C5 | C6 | H14 | 90.6° | 180.0° |
| H13 | C6 | C7 | H15 | 136.0° | 180.0° |
| H13 | C6 | C7 | H16 | 105.7° | 60.1° |
| H14 | C6 | C7 | H15 | 17.3° | 60.0° |
| H14 | C6 | C7 | H16 | 135.6° | 180.0° |
| H15 | C7 | C8 | H17 | 59.2° | 180.0° |
| H15 | C7 | C8 | H18 | 179.2° | 60.1° |
| H15 | C7 | C8 | H19 | 60.9° | 60.0° |
| H16 | C7 | C8 | H17 | 59.2° | 60.0° |
| H16 | C7 | C8 | H18 | 60.9° | 180.0° |
| H16 | C7 | C8 | H19 | 179.2° | 60.0° |
| H17 | C8 | H18 | H19 | 120.0° | 120.0° |
