EHU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | C10 | sing | 1.40Å | 1.37Å | |
| CL1 | C11 | sing | 1.74Å | 1.73Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C14 | sing | 1.48Å | 1.49Å | |
| C12 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.40Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.39Å | 1.40Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| O2 | C13 | doub | 1.22Å | 1.25Å | |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C13 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | O1 | sing | 1.35Å | 1.23Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N2 | C10 | 120.7° | 120.0° |
| C15 | N2 | H6 | 106.6° | 120.0° |
| N2 | C15 | H8 | 109.5° | 109.5° |
| N2 | C15 | H9 | 109.5° | 109.5° |
| N2 | C15 | H10 | 109.5° | 109.5° |
| N2 | C10 | C11 | 120.3° | 119.9° |
| N2 | C10 | C9 | 119.6° | 119.9° |
| C10 | N2 | H6 | 106.6° | 120.0° |
| CL1 | C11 | C10 | 119.3° | 120.1° |
| CL1 | C11 | C12 | 120.7° | 120.1° |
| C11 | C10 | C9 | 120.1° | 120.2° |
| C10 | C11 | C12 | 120.0° | 119.8° |
| C10 | C9 | C8 | 120.1° | 120.3° |
| C10 | C9 | H4 | 119.9° | 119.9° |
| C11 | C12 | C14 | 120.9° | 120.1° |
| C11 | C12 | C7 | 119.0° | 119.7° |
| C9 | C8 | C7 | 120.1° | 120.1° |
| C9 | C8 | H3 | 119.9° | 119.9° |
| C8 | C9 | H4 | 119.9° | 119.8° |
| C14 | C12 | C7 | 120.1° | 120.2° |
| C12 | C14 | C20 | 120.9° | 120.1° |
| C12 | C14 | C16 | 121.4° | 120.2° |
| C12 | C7 | C8 | 120.7° | 119.9° |
| C12 | C7 | N1 | 118.9° | 120.0° |
| C8 | C7 | N1 | 120.5° | 120.0° |
| C7 | C8 | H3 | 120.0° | 120.0° |
| C14 | C20 | C19 | 121.1° | 119.9° |
| C20 | C14 | C16 | 117.5° | 119.7° |
| C14 | C20 | H16 | 119.4° | 120.0° |
| C20 | C19 | C18 | 120.3° | 120.1° |
| C20 | C19 | H14 | 119.8° | 119.9° |
| C19 | C20 | H16 | 119.4° | 120.1° |
| C14 | C16 | C17 | 121.2° | 119.9° |
| C14 | C16 | H11 | 119.4° | 120.0° |
| C7 | N1 | C6 | 129.2° | 120.0° |
| C7 | N1 | H5 | 115.4° | 120.0° |
| C19 | C18 | C17 | 119.6° | 120.3° |
| C19 | C18 | H13 | 120.2° | 119.9° |
| C18 | C19 | H14 | 119.8° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.1° |
| C17 | C16 | H11 | 119.4° | 120.1° |
| C16 | C17 | H12 | 119.9° | 119.9° |
| C18 | C17 | H12 | 119.9° | 120.0° |
| C17 | C18 | H13 | 120.2° | 119.9° |
| N1 | C6 | C5 | 121.8° | 120.2° |
| N1 | C6 | C1 | 119.7° | 120.2° |
| C6 | N1 | H5 | 115.4° | 120.0° |
| C6 | C5 | C4 | 121.0° | 120.0° |
| C5 | C6 | C1 | 118.5° | 119.7° |
| C6 | C5 | H2 | 119.5° | 120.0° |
| C5 | C4 | C3 | 120.2° | 120.5° |
| C5 | C4 | H1 | 119.9° | 119.8° |
| C4 | C5 | H2 | 119.5° | 120.0° |
| C6 | C1 | C13 | 122.5° | 120.2° |
| C6 | C1 | C2 | 119.0° | 119.6° |
| O2 | C13 | C1 | 117.9° | 120.0° |
| O2 | C13 | O1 | 125.0° | 120.0° |
| C4 | C3 | C2 | 119.8° | 120.3° |
| C3 | C4 | H1 | 119.9° | 119.7° |
| C4 | C3 | H7 | 120.1° | 119.9° |
| C13 | C1 | C2 | 118.5° | 120.2° |
| C1 | C13 | O1 | 117.1° | 120.0° |
| C1 | C2 | C3 | 121.4° | 119.9° |
| C1 | C2 | H15 | 119.3° | 120.0° |
| C13 | O1 | H17 | 109.5° | 117.0° |
| C2 | C3 | H7 | 120.1° | 119.8° |
| C3 | C2 | H15 | 119.3° | 120.0° |
| H8 | C15 | H9 | 109.4° | 109.5° |
| H8 | C15 | H10 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N2 | C10 | H6 | 121.6° | 180.0° |
| C15 | N2 | C10 | C11 | 168.4° | 180.0° |
| C15 | N2 | C10 | C9 | 10.2° | 0.0° |
| N2 | C15 | H8 | H9 | 120.0° | 120.0° |
| N2 | C15 | H8 | H10 | 120.0° | 120.0° |
| N2 | C15 | H9 | H10 | 120.0° | 120.0° |
| N2 | C10 | C11 | CL1 | 1.7° | 0.3° |
| N2 | C10 | C11 | C9 | 178.6° | 179.9° |
| N2 | C10 | C11 | C12 | 179.7° | 180.0° |
| N2 | C10 | C9 | C8 | 179.6° | 180.0° |
| N2 | C10 | C9 | H4 | 0.3° | 0.0° |
| C10 | N2 | C15 | H8 | 180.0° | 60.0° |
| C10 | N2 | C15 | H9 | 60.0° | 180.0° |
| C10 | N2 | C15 | H10 | 60.0° | 60.0° |
| CL1 | C11 | C10 | C12 | 178.0° | 179.7° |
| CL1 | C11 | C10 | C9 | 179.8° | 179.8° |
| CL1 | C11 | C12 | C14 | 3.0° | 0.3° |
| CL1 | C11 | C12 | C7 | 179.8° | 179.8° |
| C11 | C10 | C9 | C8 | 1.1° | 0.0° |
| C10 | C11 | C12 | C14 | 179.0° | 180.0° |
| C10 | C11 | C12 | C7 | 1.8° | 0.1° |
| C11 | C10 | C9 | H4 | 178.9° | 179.9° |
| C11 | C10 | N2 | H6 | 46.8° | 0.0° |
| C9 | C10 | C11 | C12 | 1.7° | 0.1° |
| C10 | C9 | C8 | H4 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C10 | C9 | C8 | H3 | 179.5° | 180.0° |
| C9 | C10 | N2 | H6 | 131.7° | 180.0° |
| C11 | C12 | C14 | C7 | 177.2° | 179.9° |
| C11 | C12 | C7 | C8 | 1.3° | 0.1° |
| C11 | C12 | C14 | C20 | 68.0° | 115.4° |
| C11 | C12 | C14 | C16 | 116.9° | 65.0° |
| C11 | C12 | C7 | N1 | 179.1° | 179.9° |
| C9 | C8 | C7 | C12 | 0.6° | 0.0° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | N1 | 179.8° | 180.0° |
| C14 | C12 | C7 | C8 | 178.5° | 180.0° |
| C12 | C14 | C20 | C16 | 175.3° | 179.7° |
| C12 | C14 | C20 | C19 | 178.3° | 179.7° |
| C14 | C12 | C7 | N1 | 1.9° | 0.0° |
| C12 | C14 | C16 | C17 | 178.9° | 180.0° |
| C12 | C14 | C16 | H11 | 1.2° | 0.0° |
| C12 | C14 | C20 | H16 | 1.6° | 0.3° |
| C12 | C7 | C8 | N1 | 179.6° | 180.0° |
| C7 | C12 | C14 | C20 | 109.2° | 64.7° |
| C7 | C12 | C14 | C16 | 65.9° | 114.9° |
| C12 | C7 | N1 | C6 | 164.4° | 179.2° |
| C12 | C7 | C8 | H3 | 179.4° | 180.0° |
| C12 | C7 | N1 | H5 | 15.5° | 0.7° |
| C8 | C7 | N1 | C6 | 15.2° | 0.8° |
| C7 | C8 | C9 | H4 | 179.5° | 179.9° |
| C8 | C7 | N1 | H5 | 164.8° | 179.3° |
| C14 | C20 | C19 | H16 | 180.0° | 179.4° |
| C14 | C20 | C19 | C18 | 1.2° | 0.6° |
| C20 | C14 | C16 | C17 | 3.6° | 0.3° |
| C20 | C14 | C16 | H11 | 176.4° | 179.7° |
| C14 | C20 | C19 | H14 | 178.8° | 179.6° |
| C19 | C20 | C14 | C16 | 3.1° | 0.6° |
| C20 | C19 | C18 | H14 | 180.0° | 179.8° |
| C20 | C19 | C18 | C17 | 0.3° | 0.3° |
| C20 | C19 | C18 | H13 | 179.7° | 179.8° |
| C14 | C16 | C17 | H11 | 180.0° | 180.0° |
| C14 | C16 | C17 | C18 | 2.3° | 0.0° |
| C14 | C16 | C17 | H12 | 177.7° | 180.0° |
| C16 | C14 | C20 | H16 | 176.9° | 180.0° |
| C7 | N1 | C6 | H5 | 180.0° | 179.9° |
| C7 | N1 | C6 | C5 | 34.8° | 99.9° |
| C7 | N1 | C6 | C1 | 144.4° | 80.2° |
| N1 | C7 | C8 | H3 | 0.2° | 0.0° |
| C19 | C18 | C17 | C16 | 0.3° | 0.0° |
| C19 | C18 | C17 | H13 | 180.0° | 179.9° |
| C19 | C18 | C17 | H12 | 179.7° | 180.0° |
| C18 | C19 | C20 | H16 | 178.8° | 180.0° |
| C16 | C17 | C18 | H12 | 180.0° | 179.9° |
| C16 | C17 | C18 | H13 | 179.7° | 179.9° |
| C18 | C17 | C16 | H11 | 177.7° | 180.0° |
| C17 | C18 | C19 | H14 | 179.8° | 179.9° |
| N1 | C6 | C5 | C1 | 179.3° | 180.0° |
| N1 | C6 | C5 | C4 | 179.5° | 180.0° |
| N1 | C6 | C1 | C13 | 0.3° | 0.0° |
| N1 | C6 | C1 | C2 | 178.6° | 179.8° |
| N1 | C6 | C5 | H2 | 0.5° | 0.1° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C5 | C6 | C1 | C13 | 179.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.6° | 0.3° |
| C6 | C5 | C4 | H1 | 179.4° | 179.8° |
| C5 | C6 | N1 | H5 | 145.1° | 80.1° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.0° | 0.3° |
| C5 | C4 | C3 | H7 | 180.0° | 179.7° |
| C6 | C1 | C13 | O2 | 26.3° | 4.4° |
| C6 | C1 | C13 | C2 | 178.4° | 179.7° |
| C6 | C1 | C13 | O1 | 154.9° | 175.6° |
| C6 | C1 | C2 | C3 | 1.2° | 0.6° |
| C1 | C6 | C5 | H2 | 179.8° | 179.9° |
| C1 | C6 | N1 | H5 | 35.6° | 99.9° |
| C6 | C1 | C2 | H15 | 178.7° | 180.0° |
| O2 | C13 | C1 | O1 | 178.8° | 180.0° |
| O2 | C13 | C1 | C2 | 155.3° | 175.9° |
| O2 | C13 | O1 | H17 | 0.0° | 0.0° |
| C4 | C3 | C2 | C1 | 0.9° | 0.6° |
| C4 | C3 | C2 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | H2 | 179.4° | 180.0° |
| C4 | C3 | C2 | H15 | 179.1° | 180.0° |
| C13 | C1 | C2 | C3 | 179.6° | 179.7° |
| C13 | C1 | C2 | H15 | 0.3° | 0.3° |
| C1 | C13 | O1 | H17 | 178.7° | 180.0° |
| C2 | C1 | C13 | O1 | 23.4° | 4.2° |
| C1 | C2 | C3 | H15 | 180.0° | 179.4° |
| C1 | C2 | C3 | H7 | 179.1° | 179.4° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| H1 | C4 | C5 | H2 | 0.6° | 0.3° |
| H1 | C4 | C3 | H7 | 0.0° | 0.0° |
| H3 | C8 | C9 | H4 | 0.5° | 0.0° |
| H6 | N2 | C15 | H8 | 58.4° | 120.0° |
| H6 | N2 | C15 | H9 | 61.6° | 0.0° |
| H6 | N2 | C15 | H10 | 178.5° | 120.0° |
| H7 | C3 | C2 | H15 | 0.9° | 0.0° |
| H8 | C15 | H9 | H10 | 120.0° | 120.0° |
| H11 | C16 | C17 | H12 | 2.3° | 0.1° |
| H12 | C17 | C18 | H13 | 0.3° | 0.2° |
| H13 | C18 | C19 | H14 | 0.3° | 0.0° |
| H14 | C19 | C20 | H16 | 1.2° | 0.2° |
