YTM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C21 | sing | 1.37Å | 1.34Å | |
| N2 | C22 | sing | 1.34Å | 1.34Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| O4 | C22 | doub | 1.22Å | 1.40Å | |
| C15 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C19 | doub | 1.36Å | 1.39Å | |
| C22 | N1 | sing | 1.34Å | 1.34Å | |
| O2 | C7 | sing | 1.36Å | 1.38Å | |
| O2 | C8 | sing | 1.43Å | 1.41Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| CL1 | C5 | sing | 1.74Å | 1.79Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C16 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.48Å | 1.53Å | |
| C19 | C20 | sing | 1.47Å | 1.40Å | |
| C3 | C2 | sing | 1.48Å | 1.52Å | |
| N1 | C20 | sing | 1.35Å | 1.34Å | |
| C17 | C18 | sing | 1.41Å | 1.39Å | |
| C17 | C2 | doub | 1.38Å | 1.39Å | |
| C18 | C23 | doub | 1.38Å | 1.38Å | |
| C2 | C1 | sing | 1.42Å | 1.39Å | |
| C20 | O3 | doub | 1.22Å | 1.40Å | |
| C23 | N3 | sing | 1.36Å | 1.33Å | |
| C1 | N3 | sing | 1.35Å | 1.34Å | |
| C1 | O1 | doub | 1.22Å | 1.38Å | |
| N3 | C24 | sing | 1.40Å | 1.44Å | |
| C25 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C27 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| C28 | H21 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 121.4° | 120.0° |
| C13 | C14 | C15 | 119.4° | 120.0° |
| C14 | C13 | H9 | 119.3° | 119.9° |
| C13 | C14 | H10 | 120.3° | 120.1° |
| C13 | C12 | C11 | 119.4° | 120.0° |
| C13 | C12 | H8 | 120.3° | 120.0° |
| C12 | C13 | H9 | 119.3° | 120.0° |
| C14 | C15 | C10 | 119.0° | 120.0° |
| C15 | C14 | H10 | 120.3° | 120.0° |
| C14 | C15 | H11 | 120.5° | 120.0° |
| C21 | N2 | C22 | 120.0° | 121.3° |
| N2 | C21 | C19 | 120.8° | 119.5° |
| N2 | C21 | H15 | 119.6° | 120.2° |
| C21 | N2 | H16 | 120.0° | 119.3° |
| N2 | C22 | O4 | 119.2° | 119.1° |
| N2 | C22 | N1 | 121.1° | 121.8° |
| C22 | N2 | H16 | 120.0° | 119.3° |
| C12 | C11 | C10 | 118.6° | 120.0° |
| C12 | C11 | H7 | 120.7° | 120.0° |
| C11 | C12 | H8 | 120.3° | 120.0° |
| O4 | C22 | N1 | 119.7° | 119.1° |
| C15 | C10 | C11 | 122.1° | 120.0° |
| C15 | C10 | C9 | 118.6° | 120.0° |
| C10 | C15 | H11 | 120.5° | 120.0° |
| C21 | C19 | C18 | 115.6° | 120.8° |
| C21 | C19 | C20 | 117.8° | 118.3° |
| C19 | C21 | H15 | 119.6° | 120.3° |
| C22 | N1 | C20 | 121.5° | 120.3° |
| C22 | N1 | H14 | 119.2° | 119.8° |
| C7 | O2 | C8 | 106.9° | 117.1° |
| O2 | C7 | C6 | 118.0° | 120.0° |
| O2 | C7 | C16 | 120.7° | 120.0° |
| O2 | C8 | C9 | 109.7° | 109.5° |
| O2 | C8 | H4 | 109.4° | 109.4° |
| O2 | C8 | H3 | 109.4° | 109.5° |
| C11 | C10 | C9 | 119.3° | 120.0° |
| C10 | C11 | H7 | 120.7° | 120.0° |
| C7 | C6 | C5 | 120.7° | 120.2° |
| C6 | C7 | C16 | 121.2° | 120.0° |
| C7 | C6 | H2 | 119.7° | 119.9° |
| C6 | C5 | CL1 | 117.2° | 119.9° |
| C6 | C5 | C4 | 118.9° | 120.2° |
| C5 | C6 | H2 | 119.6° | 119.9° |
| C7 | C16 | C3 | 118.5° | 119.9° |
| C7 | C16 | H12 | 120.7° | 120.0° |
| CL1 | C5 | C4 | 123.9° | 119.9° |
| C10 | C9 | C8 | 104.6° | 109.5° |
| C10 | C9 | H6 | 110.7° | 109.5° |
| C10 | C9 | H5 | 110.7° | 109.4° |
| C5 | C4 | C3 | 120.0° | 120.0° |
| C5 | C4 | H1 | 120.0° | 120.0° |
| C9 | C8 | H4 | 109.4° | 109.5° |
| C9 | C8 | H3 | 109.4° | 109.5° |
| C8 | C9 | H6 | 110.7° | 109.5° |
| C8 | C9 | H5 | 110.7° | 109.5° |
| C16 | C3 | C4 | 120.7° | 119.8° |
| C16 | C3 | C2 | 119.7° | 120.1° |
| C3 | C16 | H12 | 120.8° | 120.1° |
| C4 | C3 | C2 | 119.7° | 120.2° |
| C3 | C4 | H1 | 120.0° | 120.0° |
| C18 | C19 | C20 | 126.6° | 120.8° |
| C19 | C18 | C17 | 119.1° | 120.1° |
| C19 | C18 | C23 | 121.9° | 120.1° |
| C19 | C20 | N1 | 118.8° | 118.7° |
| C19 | C20 | O3 | 124.4° | 120.6° |
| C3 | C2 | C17 | 118.0° | 120.4° |
| C3 | C2 | C1 | 123.2° | 120.4° |
| N1 | C20 | O3 | 116.7° | 120.6° |
| C20 | N1 | H14 | 119.3° | 119.9° |
| C18 | C17 | C2 | 119.8° | 119.0° |
| C17 | C18 | C23 | 119.0° | 119.7° |
| C18 | C17 | H13 | 120.1° | 120.5° |
| C17 | C2 | C1 | 118.9° | 119.2° |
| C2 | C17 | H13 | 120.1° | 120.5° |
| C18 | C23 | N3 | 119.9° | 120.8° |
| C18 | C23 | H17 | 120.0° | 119.7° |
| C2 | C1 | N3 | 119.8° | 120.3° |
| C2 | C1 | O1 | 120.7° | 119.8° |
| C23 | N3 | C1 | 122.6° | 121.0° |
| C23 | N3 | C24 | 119.1° | 119.5° |
| N3 | C23 | H17 | 120.0° | 119.6° |
| N3 | C1 | O1 | 119.5° | 119.9° |
| C1 | N3 | C24 | 118.2° | 119.5° |
| N3 | C24 | C25 | 124.0° | 120.5° |
| N3 | C24 | C28 | 116.3° | 120.5° |
| C24 | C25 | C26 | 118.0° | 118.4° |
| C25 | C24 | C28 | 119.7° | 119.0° |
| C24 | C25 | H18 | 121.0° | 120.8° |
| C25 | C26 | C27 | 119.9° | 119.2° |
| C26 | C25 | H18 | 121.0° | 120.8° |
| C25 | C26 | H19 | 120.1° | 120.4° |
| C24 | C28 | N4 | 122.2° | 120.7° |
| C24 | C28 | H21 | 118.8° | 119.7° |
| C26 | C27 | N4 | 120.8° | 120.9° |
| C27 | C26 | H19 | 120.1° | 120.3° |
| C26 | C27 | H20 | 119.6° | 119.5° |
| C28 | N4 | C27 | 119.3° | 121.8° |
| N4 | C28 | H21 | 118.9° | 119.6° |
| N4 | C27 | H20 | 119.6° | 119.6° |
| H4 | C8 | H3 | 109.4° | 109.4° |
| H6 | C9 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H9 | 180.0° | 179.7° |
| C13 | C14 | C15 | H10 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.3° | 0.1° |
| C13 | C14 | C15 | C10 | 0.7° | 0.6° |
| C14 | C13 | C12 | H8 | 179.7° | 180.0° |
| C13 | C14 | C15 | H11 | 179.3° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.3° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C13 | C12 | C11 | H7 | 179.9° | 179.9° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C14 | C15 | C10 | H11 | 180.0° | 179.4° |
| C14 | C15 | C10 | C11 | 1.1° | 0.5° |
| C14 | C15 | C10 | C9 | 179.4° | 179.7° |
| C15 | C14 | C13 | H9 | 180.0° | 180.0° |
| C21 | N2 | C22 | H16 | 180.0° | 179.9° |
| C21 | N2 | C22 | O4 | 179.5° | 180.0° |
| N2 | C21 | C19 | H15 | 180.0° | 179.9° |
| C21 | N2 | C22 | N1 | 0.1° | 0.2° |
| N2 | C21 | C19 | C18 | 179.1° | 180.0° |
| N2 | C21 | C19 | C20 | 1.2° | 0.3° |
| N2 | C22 | O4 | N1 | 179.6° | 179.8° |
| C22 | N2 | C21 | C19 | 0.2° | 0.0° |
| N2 | C22 | N1 | C20 | 0.7° | 0.2° |
| C22 | N2 | C21 | H15 | 179.8° | 179.9° |
| N2 | C22 | N1 | H14 | 179.3° | 180.0° |
| C12 | C11 | C10 | C15 | 0.8° | 0.2° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 179.1° | 180.0° |
| C11 | C12 | C13 | H9 | 179.6° | 179.7° |
| O4 | C22 | N1 | C20 | 179.7° | 180.0° |
| O4 | C22 | N1 | H14 | 0.3° | 0.2° |
| O4 | C22 | N2 | H16 | 0.5° | 0.1° |
| C15 | C10 | C11 | C9 | 178.3° | 179.8° |
| C15 | C10 | C9 | C8 | 79.6° | 90.2° |
| C15 | C10 | C9 | H6 | 39.6° | 149.7° |
| C15 | C10 | C9 | H5 | 161.2° | 29.7° |
| C15 | C10 | C11 | H7 | 179.2° | 179.7° |
| C10 | C15 | C14 | H10 | 179.3° | 179.7° |
| C21 | C19 | C18 | C20 | 177.7° | 179.7° |
| C21 | C19 | C20 | N1 | 1.9° | 0.3° |
| C21 | C19 | C18 | C17 | 44.6° | 114.1° |
| C21 | C19 | C18 | C23 | 133.6° | 65.9° |
| C21 | C19 | C20 | O3 | 179.0° | 179.8° |
| C19 | C21 | N2 | H16 | 179.8° | 180.0° |
| C22 | N1 | C20 | C19 | 1.7° | 0.0° |
| C22 | N1 | C20 | H14 | 180.0° | 179.8° |
| C22 | N1 | C20 | O3 | 179.1° | 180.0° |
| N1 | C22 | N2 | H16 | 179.9° | 179.7° |
| O2 | C7 | C6 | C16 | 177.1° | 179.7° |
| O2 | C7 | C6 | C5 | 177.8° | 180.0° |
| C7 | O2 | C8 | C9 | 124.6° | 180.0° |
| O2 | C7 | C16 | C3 | 179.0° | 179.8° |
| O2 | C7 | C6 | H2 | 2.2° | 0.3° |
| C7 | O2 | C8 | H4 | 115.4° | 60.0° |
| C7 | O2 | C8 | H3 | 4.5° | 60.0° |
| O2 | C7 | C16 | H12 | 1.0° | 0.3° |
| C8 | O2 | C7 | C6 | 55.3° | 0.0° |
| C8 | O2 | C7 | C16 | 121.8° | 179.7° |
| O2 | C8 | C9 | C10 | 67.8° | 180.0° |
| O2 | C8 | C9 | H4 | 120.1° | 120.0° |
| O2 | C8 | C9 | H3 | 120.0° | 120.0° |
| O2 | C8 | H4 | H3 | 119.9° | 119.9° |
| O2 | C8 | C9 | H6 | 51.5° | 60.0° |
| O2 | C8 | C9 | H5 | 173.0° | 60.0° |
| C11 | C10 | C9 | C8 | 98.7° | 90.0° |
| C11 | C10 | C9 | H6 | 142.0° | 30.1° |
| C11 | C10 | C9 | H5 | 20.5° | 150.1° |
| C10 | C11 | C12 | H8 | 179.9° | 180.0° |
| C11 | C10 | C15 | H11 | 178.9° | 180.0° |
| C7 | C6 | C5 | H2 | 180.0° | 179.7° |
| C7 | C6 | C5 | CL1 | 179.5° | 180.0° |
| C7 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | C7 | C16 | C3 | 2.0° | 0.6° |
| C6 | C7 | C16 | H12 | 178.0° | 179.9° |
| C5 | C6 | C7 | C16 | 0.6° | 0.3° |
| C6 | C5 | CL1 | C4 | 179.2° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C6 | C5 | C4 | H1 | 179.8° | 180.0° |
| C7 | C16 | C3 | H12 | 180.0° | 179.5° |
| C7 | C16 | C3 | C4 | 2.4° | 0.6° |
| C7 | C16 | C3 | C2 | 178.5° | 179.7° |
| C16 | C7 | C6 | H2 | 179.3° | 180.0° |
| CL1 | C5 | C4 | C3 | 179.0° | 180.0° |
| CL1 | C5 | C4 | H1 | 1.0° | 0.0° |
| CL1 | C5 | C6 | H2 | 0.5° | 0.2° |
| C10 | C9 | C8 | H6 | 119.2° | 120.0° |
| C10 | C9 | C8 | H5 | 119.2° | 119.9° |
| C10 | C9 | C8 | H4 | 52.3° | 60.0° |
| C10 | C9 | C8 | H3 | 172.2° | 60.0° |
| C10 | C9 | H6 | H5 | 122.2° | 119.9° |
| C9 | C10 | C11 | H7 | 0.9° | 0.1° |
| C9 | C10 | C15 | H11 | 0.6° | 0.2° |
| C5 | C4 | C3 | C16 | 1.5° | 0.3° |
| C5 | C4 | C3 | H1 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 179.4° | 180.0° |
| C4 | C5 | C6 | H2 | 179.7° | 179.7° |
| C9 | C8 | H4 | H3 | 119.9° | 120.0° |
| C8 | C9 | H6 | H5 | 122.2° | 120.0° |
| C16 | C3 | C4 | C2 | 179.1° | 179.7° |
| C16 | C3 | C2 | C17 | 134.9° | 115.3° |
| C16 | C3 | C2 | C1 | 43.7° | 64.8° |
| C16 | C3 | C4 | H1 | 178.5° | 179.8° |
| C4 | C3 | C2 | C17 | 46.0° | 65.0° |
| C4 | C3 | C2 | C1 | 135.4° | 115.0° |
| C4 | C3 | C16 | H12 | 177.6° | 179.9° |
| C18 | C19 | C20 | N1 | 179.5° | 180.0° |
| C19 | C18 | C17 | C23 | 178.2° | 179.9° |
| C19 | C18 | C17 | C2 | 179.3° | 179.9° |
| C18 | C19 | C20 | O3 | 1.3° | 0.0° |
| C19 | C18 | C23 | N3 | 177.9° | 180.0° |
| C19 | C18 | C17 | H13 | 0.7° | 0.1° |
| C18 | C19 | C21 | H15 | 0.9° | 0.1° |
| C19 | C18 | C23 | H17 | 2.1° | 0.1° |
| C19 | C20 | N1 | O3 | 179.2° | 180.0° |
| C20 | C19 | C18 | C17 | 137.7° | 65.7° |
| C20 | C19 | C18 | C23 | 44.1° | 114.4° |
| C20 | C19 | C21 | H15 | 178.9° | 179.7° |
| C19 | C20 | N1 | H14 | 178.3° | 179.8° |
| C3 | C2 | C17 | C18 | 179.7° | 180.0° |
| C3 | C2 | C17 | C1 | 178.7° | 179.9° |
| C3 | C2 | C1 | N3 | 179.4° | 180.0° |
| C3 | C2 | C1 | O1 | 0.3° | 0.3° |
| C2 | C3 | C4 | H1 | 0.6° | 0.1° |
| C2 | C3 | C16 | H12 | 1.5° | 0.2° |
| C3 | C2 | C17 | H13 | 0.3° | 0.0° |
| C18 | C17 | C2 | H13 | 180.0° | 180.0° |
| C18 | C17 | C2 | C1 | 1.6° | 0.0° |
| C17 | C18 | C23 | N3 | 0.3° | 0.0° |
| C17 | C18 | C23 | H17 | 179.7° | 180.0° |
| C2 | C17 | C18 | C23 | 1.1° | 0.0° |
| C17 | C2 | C1 | N3 | 0.8° | 0.0° |
| C17 | C2 | C1 | O1 | 178.3° | 179.7° |
| C18 | C23 | N3 | H17 | 180.0° | 180.0° |
| C18 | C23 | N3 | C1 | 1.2° | 0.0° |
| C18 | C23 | N3 | C24 | 177.3° | 179.7° |
| C23 | C18 | C17 | H13 | 178.9° | 180.0° |
| C2 | C1 | N3 | C23 | 0.7° | 0.0° |
| C2 | C1 | N3 | O1 | 179.1° | 179.7° |
| C2 | C1 | N3 | C24 | 176.8° | 179.8° |
| C1 | C2 | C17 | H13 | 178.4° | 180.0° |
| O3 | C20 | N1 | H14 | 0.9° | 0.2° |
| C23 | N3 | C1 | C24 | 176.1° | 179.7° |
| C23 | N3 | C1 | O1 | 179.7° | 179.7° |
| C23 | N3 | C24 | C25 | 80.5° | 112.6° |
| C23 | N3 | C24 | C28 | 98.2° | 67.1° |
| C1 | N3 | C24 | C25 | 103.3° | 67.1° |
| C1 | N3 | C24 | C28 | 78.0° | 113.2° |
| C1 | N3 | C23 | H17 | 178.8° | 180.0° |
| O1 | C1 | N3 | C24 | 4.1° | 0.1° |
| N3 | C24 | C25 | C28 | 178.7° | 179.7° |
| N3 | C24 | C25 | C26 | 179.6° | 179.7° |
| N3 | C24 | C28 | N4 | 179.9° | 179.7° |
| C24 | N3 | C23 | H17 | 2.7° | 0.2° |
| N3 | C24 | C25 | H18 | 0.4° | 0.3° |
| N3 | C24 | C28 | H21 | 0.1° | 0.3° |
| C24 | C25 | C26 | H18 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.5° | 0.0° |
| C25 | C24 | C28 | N4 | 1.3° | 0.0° |
| C24 | C25 | C26 | H19 | 179.5° | 180.0° |
| C25 | C24 | C28 | H21 | 178.7° | 180.0° |
| C26 | C25 | C24 | C28 | 0.9° | 0.0° |
| C25 | C26 | C27 | H19 | 180.0° | 180.0° |
| C25 | C26 | C27 | N4 | 0.5° | 0.0° |
| C25 | C26 | C27 | H20 | 179.5° | 180.0° |
| C24 | C28 | N4 | H21 | 180.0° | 180.0° |
| C24 | C28 | N4 | C27 | 1.3° | 0.0° |
| C28 | C24 | C25 | H18 | 179.1° | 180.0° |
| C26 | C27 | N4 | C28 | 0.9° | 0.0° |
| C26 | C27 | N4 | H20 | 180.0° | 180.0° |
| C27 | C26 | C25 | H18 | 179.5° | 179.9° |
| C28 | N4 | C27 | H20 | 179.1° | 180.0° |
| N4 | C27 | C26 | H19 | 179.5° | 180.0° |
| C27 | N4 | C28 | H21 | 178.7° | 180.0° |
| H4 | C8 | C9 | H6 | 171.5° | 180.0° |
| H4 | C8 | C9 | H5 | 67.0° | 60.0° |
| H3 | C8 | C9 | H6 | 68.6° | 60.0° |
| H3 | C8 | C9 | H5 | 52.9° | 180.0° |
| H7 | C11 | C12 | H8 | 0.1° | 0.1° |
| H8 | C12 | C13 | H9 | 0.4° | 0.3° |
| H9 | C13 | C14 | H10 | 0.0° | 0.3° |
| H10 | C14 | C15 | H11 | 0.7° | 0.3° |
| H15 | C21 | N2 | H16 | 0.2° | 0.0° |
| H18 | C25 | C26 | H19 | 0.5° | 0.0° |
| H19 | C26 | C27 | H20 | 0.5° | 0.0° |
