UMV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C9 | doub | 1.22Å | 1.22Å | |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| C8 | N1 | sing | 1.46Å | 1.46Å | |
| C9 | N1 | sing | 1.35Å | 1.39Å | |
| C9 | N2 | sing | 1.35Å | 1.39Å | |
| C7 | O2 | sing | 1.43Å | 1.38Å | |
| N1 | C12 | sing | 1.37Å | 1.38Å | |
| N2 | C10 | sing | 1.35Å | 1.39Å | |
| C12 | C11 | doub | 1.35Å | 1.35Å | |
| O2 | C2 | sing | 1.36Å | 1.38Å | |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.42Å | 1.46Å | |
| C10 | O4 | doub | 1.22Å | 1.22Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.38Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| O1 | C13 | sing | 1.36Å | 1.38Å | |
| C18 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.36Å | 1.42Å | Aromatic |
| C25 | C17 | sing | 1.51Å | 1.51Å | |
| C25 | C26 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.37Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C24 | sing | 1.51Å | 1.49Å | |
| C14 | C15 | doub | 1.41Å | 1.40Å | Aromatic |
| C26 | O6 | doub | 1.21Å | 1.23Å | |
| C26 | O5 | sing | 1.34Å | 1.36Å | |
| C16 | C15 | sing | 1.42Å | 1.41Å | Aromatic |
| C16 | C22 | sing | 1.41Å | 1.42Å | Aromatic |
| C15 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| O5 | C27 | sing | 1.45Å | 1.38Å | |
| C22 | C21 | doub | 1.36Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | C23 | sing | 1.43Å | 1.51Å | |
| C23 | N3 | trip | 1.14Å | 1.16Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C9 | N1 | 121.1° | 119.5° |
| O3 | C9 | N2 | 122.1° | 119.5° |
| C7 | C8 | N1 | 109.0° | 109.5° |
| C8 | C7 | O2 | 110.3° | 109.5° |
| C8 | C7 | H6 | 109.3° | 109.4° |
| C8 | C7 | H7 | 109.3° | 109.5° |
| C7 | C8 | H8 | 109.6° | 109.4° |
| C7 | C8 | H9 | 109.6° | 109.5° |
| C8 | N1 | C9 | 117.1° | 119.7° |
| C8 | N1 | C12 | 122.0° | 119.7° |
| N1 | C8 | H8 | 109.6° | 109.5° |
| N1 | C8 | H9 | 109.6° | 109.5° |
| N1 | C9 | N2 | 116.8° | 121.0° |
| C9 | N1 | C12 | 120.8° | 120.5° |
| C9 | N2 | C10 | 125.1° | 120.2° |
| C9 | N2 | H2 | 117.4° | 119.8° |
| C7 | O2 | C2 | 116.9° | 117.0° |
| O2 | C7 | H6 | 109.3° | 109.5° |
| O2 | C7 | H7 | 109.3° | 109.5° |
| N1 | C12 | C11 | 122.5° | 119.7° |
| N1 | C12 | H11 | 118.7° | 120.1° |
| N2 | C10 | C11 | 115.2° | 119.4° |
| N2 | C10 | O4 | 119.5° | 120.3° |
| C10 | N2 | H2 | 117.5° | 119.9° |
| C12 | C11 | C10 | 119.6° | 119.1° |
| C12 | C11 | H10 | 120.2° | 120.4° |
| C11 | C12 | H11 | 118.8° | 120.1° |
| O2 | C2 | C1 | 121.8° | 120.1° |
| O2 | C2 | C3 | 117.9° | 120.1° |
| C2 | C1 | C6 | 120.2° | 120.0° |
| C1 | C2 | C3 | 120.3° | 119.9° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C6 | C5 | 119.5° | 120.1° |
| C6 | C1 | H1 | 119.9° | 120.0° |
| C1 | C6 | H5 | 120.3° | 119.9° |
| C11 | C10 | O4 | 125.3° | 120.2° |
| C10 | C11 | H10 | 120.2° | 120.5° |
| C2 | C3 | O1 | 118.3° | 120.1° |
| C2 | C3 | C4 | 119.8° | 119.9° |
| C6 | C5 | C4 | 120.2° | 120.2° |
| C6 | C5 | H4 | 119.9° | 119.9° |
| C5 | C6 | H5 | 120.2° | 120.0° |
| O1 | C3 | C4 | 121.9° | 120.1° |
| C3 | O1 | C13 | 125.1° | 118.0° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | H3 | 120.0° | 120.0° |
| C5 | C4 | H3 | 120.0° | 120.0° |
| C4 | C5 | H4 | 119.9° | 119.9° |
| O1 | C13 | C18 | 120.8° | 119.6° |
| O1 | C13 | C14 | 121.1° | 119.6° |
| C13 | C18 | C17 | 122.0° | 120.9° |
| C18 | C13 | C14 | 118.1° | 120.8° |
| C13 | C18 | H12 | 119.0° | 119.5° |
| C18 | C17 | C25 | 116.6° | 120.1° |
| C18 | C17 | C16 | 119.2° | 119.8° |
| C17 | C18 | H12 | 119.0° | 119.6° |
| C17 | C25 | C26 | 117.7° | 109.5° |
| C25 | C17 | C16 | 124.1° | 120.1° |
| C17 | C25 | H19 | 107.4° | 109.5° |
| C17 | C25 | H20 | 107.4° | 109.5° |
| C25 | C26 | O6 | 126.6° | 120.0° |
| C25 | C26 | O5 | 111.0° | 120.0° |
| C26 | C25 | H19 | 107.4° | 109.5° |
| C26 | C25 | H20 | 107.4° | 109.5° |
| C13 | C14 | C24 | 121.1° | 120.2° |
| C13 | C14 | C15 | 120.9° | 119.6° |
| C17 | C16 | C15 | 118.4° | 119.4° |
| C17 | C16 | C22 | 124.6° | 121.0° |
| C24 | C14 | C15 | 118.0° | 120.2° |
| C14 | C24 | H16 | 109.5° | 109.4° |
| C14 | C24 | H17 | 109.5° | 109.5° |
| C14 | C24 | H18 | 109.5° | 109.5° |
| C14 | C15 | C16 | 121.3° | 119.4° |
| C14 | C15 | C19 | 117.9° | 121.1° |
| O6 | C26 | O5 | 122.4° | 120.0° |
| C26 | O5 | C27 | 109.0° | 117.0° |
| C15 | C16 | C22 | 116.9° | 119.6° |
| C16 | C15 | C19 | 120.8° | 119.5° |
| C16 | C22 | C21 | 121.9° | 120.1° |
| C16 | C22 | H15 | 119.0° | 120.0° |
| C15 | C19 | C20 | 122.1° | 119.5° |
| C15 | C19 | H13 | 119.0° | 120.2° |
| O5 | C27 | H21 | 109.5° | 109.5° |
| O5 | C27 | H22 | 109.5° | 109.5° |
| O5 | C27 | H23 | 109.5° | 109.4° |
| C22 | C21 | C20 | 120.6° | 120.8° |
| C22 | C21 | H14 | 119.7° | 119.6° |
| C21 | C22 | H15 | 119.0° | 119.9° |
| C19 | C20 | C21 | 117.6° | 120.5° |
| C19 | C20 | C23 | 120.6° | 119.8° |
| C20 | C19 | H13 | 119.0° | 120.3° |
| C21 | C20 | C23 | 121.8° | 119.8° |
| C20 | C21 | H14 | 119.7° | 119.6° |
| C20 | C23 | N3 | 179.6° | 180.0° |
| H6 | C7 | H7 | 109.4° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H16 | C24 | H17 | 109.5° | 109.4° |
| H16 | C24 | H18 | 109.4° | 109.5° |
| H17 | C24 | H18 | 109.5° | 109.5° |
| H19 | C25 | H20 | 109.5° | 109.5° |
| H21 | C27 | H22 | 109.4° | 109.5° |
| H21 | C27 | H23 | 109.4° | 109.5° |
| H22 | C27 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C9 | N1 | C8 | 0.6° | 0.3° |
| O3 | C9 | N1 | N2 | 179.9° | 180.0° |
| O3 | C9 | N1 | C12 | 179.9° | 180.0° |
| O3 | C9 | N2 | C10 | 180.0° | 180.0° |
| O3 | C9 | N2 | H2 | 0.0° | 0.3° |
| C7 | C8 | N1 | H8 | 119.9° | 120.0° |
| C7 | C8 | N1 | H9 | 119.9° | 120.0° |
| C7 | C8 | N1 | C9 | 82.8° | 89.7° |
| C8 | C7 | O2 | H6 | 120.2° | 120.0° |
| C8 | C7 | O2 | H7 | 120.2° | 120.0° |
| C7 | C8 | N1 | C12 | 96.5° | 90.0° |
| C8 | C7 | O2 | C2 | 171.5° | 180.0° |
| C8 | C7 | H6 | H7 | 119.6° | 120.0° |
| C7 | C8 | H8 | H9 | 120.2° | 120.0° |
| C8 | N1 | C9 | C12 | 179.3° | 179.7° |
| C8 | N1 | C9 | N2 | 179.5° | 179.8° |
| N1 | C8 | C7 | O2 | 57.8° | 65.0° |
| C8 | N1 | C12 | C11 | 179.5° | 180.0° |
| N1 | C8 | C7 | H6 | 62.4° | 55.0° |
| N1 | C8 | C7 | H7 | 177.9° | 175.0° |
| N1 | C8 | H8 | H9 | 120.2° | 120.0° |
| C8 | N1 | C12 | H11 | 0.4° | 0.0° |
| N1 | C9 | N2 | C10 | 0.2° | 0.0° |
| C9 | N1 | C12 | C11 | 0.2° | 0.3° |
| N1 | C9 | N2 | H2 | 179.9° | 179.7° |
| C9 | N1 | C8 | H8 | 157.2° | 30.3° |
| C9 | N1 | C8 | H9 | 37.1° | 150.3° |
| C9 | N1 | C12 | H11 | 179.8° | 179.7° |
| N2 | C9 | N1 | C12 | 0.2° | 0.0° |
| C9 | N2 | C10 | H2 | 180.0° | 179.7° |
| C9 | N2 | C10 | C11 | 0.1° | 0.3° |
| C9 | N2 | C10 | O4 | 180.0° | 179.8° |
| C7 | O2 | C2 | C1 | 25.0° | 0.1° |
| C7 | O2 | C2 | C3 | 155.3° | 179.9° |
| O2 | C7 | H6 | H7 | 119.6° | 120.1° |
| O2 | C7 | C8 | H8 | 62.1° | 55.0° |
| O2 | C7 | C8 | H9 | 177.7° | 175.0° |
| N1 | C12 | C11 | H11 | 180.0° | 180.0° |
| N1 | C12 | C11 | C10 | 0.2° | 0.5° |
| C12 | N1 | C8 | H8 | 23.4° | 150.0° |
| C12 | N1 | C8 | H9 | 143.5° | 30.0° |
| N1 | C12 | C11 | H10 | 179.8° | 180.0° |
| N2 | C10 | C11 | C12 | 0.1° | 0.5° |
| N2 | C10 | C11 | O4 | 179.9° | 179.9° |
| N2 | C10 | C11 | H10 | 179.9° | 180.0° |
| C12 | C11 | C10 | H10 | 180.0° | 179.5° |
| C12 | C11 | C10 | O4 | 180.0° | 179.5° |
| O2 | C2 | C1 | C3 | 179.7° | 179.9° |
| O2 | C2 | C1 | C6 | 179.7° | 180.0° |
| O2 | C2 | C3 | O1 | 0.0° | 0.1° |
| O2 | C2 | C3 | C4 | 179.7° | 180.0° |
| O2 | C2 | C1 | H1 | 0.3° | 0.1° |
| C2 | O2 | C7 | H6 | 51.3° | 60.0° |
| C2 | O2 | C7 | H7 | 68.4° | 60.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C1 | C2 | C3 | O1 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C2 | C1 | C6 | H5 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C1 | C6 | C5 | H4 | 179.9° | 180.0° |
| C11 | C10 | N2 | H2 | 179.9° | 180.0° |
| C10 | C11 | C12 | H11 | 179.8° | 179.4° |
| O4 | C10 | N2 | H2 | 0.1° | 0.1° |
| O4 | C10 | C11 | H10 | 0.0° | 0.1° |
| C2 | C3 | O1 | C4 | 179.7° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | O1 | C13 | 98.9° | 86.1° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C5 | C6 | C1 | H1 | 179.9° | 179.8° |
| C6 | C5 | C4 | H3 | 179.9° | 180.0° |
| O1 | C3 | C4 | C5 | 179.8° | 180.0° |
| C3 | O1 | C13 | C18 | 23.0° | 2.5° |
| C3 | O1 | C13 | C14 | 156.6° | 177.9° |
| O1 | C3 | C4 | H3 | 0.2° | 0.1° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C4 | C3 | O1 | C13 | 80.8° | 94.0° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| O1 | C13 | C18 | C14 | 179.6° | 179.6° |
| O1 | C13 | C18 | C17 | 179.3° | 179.8° |
| O1 | C13 | C14 | C24 | 0.5° | 0.1° |
| O1 | C13 | C14 | C15 | 179.8° | 180.0° |
| O1 | C13 | C18 | H12 | 0.7° | 0.1° |
| C13 | C18 | C17 | H12 | 180.0° | 179.7° |
| C13 | C18 | C17 | C25 | 179.2° | 179.7° |
| C13 | C18 | C17 | C16 | 0.9° | 0.5° |
| C18 | C13 | C14 | C24 | 179.9° | 179.7° |
| C18 | C13 | C14 | C15 | 0.2° | 0.4° |
| C18 | C17 | C25 | C16 | 178.3° | 179.8° |
| C18 | C17 | C25 | C26 | 140.8° | 94.7° |
| C17 | C18 | C13 | C14 | 0.3° | 0.6° |
| C18 | C17 | C16 | C15 | 1.0° | 0.2° |
| C18 | C17 | C16 | C22 | 179.5° | 179.8° |
| C18 | C17 | C25 | H19 | 19.6° | 25.2° |
| C18 | C17 | C25 | H20 | 98.0° | 145.2° |
| C17 | C25 | C26 | H19 | 121.2° | 120.0° |
| C17 | C25 | C26 | H20 | 121.2° | 120.1° |
| C17 | C25 | C26 | O6 | 111.1° | 0.0° |
| C17 | C25 | C26 | O5 | 69.2° | 180.0° |
| C25 | C17 | C16 | C15 | 179.2° | 180.0° |
| C25 | C17 | C16 | C22 | 1.2° | 0.0° |
| C25 | C17 | C18 | H12 | 0.8° | 0.1° |
| C17 | C25 | H19 | H20 | 116.3° | 120.0° |
| C26 | C25 | C17 | C16 | 40.9° | 85.1° |
| C25 | C26 | O6 | O5 | 179.6° | 180.0° |
| C25 | C26 | O5 | C27 | 146.4° | 180.0° |
| C26 | C25 | H19 | H20 | 116.3° | 120.0° |
| C13 | C14 | C24 | C15 | 179.8° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C13 | C14 | C15 | C19 | 179.9° | 179.9° |
| C14 | C13 | C18 | H12 | 179.7° | 179.7° |
| C13 | C14 | C24 | H16 | 90.1° | 90.1° |
| C13 | C14 | C24 | H17 | 149.8° | 150.0° |
| C13 | C14 | C24 | H18 | 29.8° | 30.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.0° |
| C17 | C16 | C15 | C22 | 179.6° | 180.0° |
| C17 | C16 | C15 | C19 | 179.5° | 180.0° |
| C17 | C16 | C22 | C21 | 179.2° | 180.0° |
| C16 | C17 | C18 | H12 | 179.1° | 179.7° |
| C17 | C16 | C22 | H15 | 0.9° | 0.0° |
| C16 | C17 | C25 | H19 | 162.1° | 155.0° |
| C16 | C17 | C25 | H20 | 80.3° | 35.0° |
| C24 | C14 | C15 | C16 | 179.8° | 179.9° |
| C24 | C14 | C15 | C19 | 0.2° | 0.0° |
| C14 | C24 | H16 | H17 | 120.0° | 119.9° |
| C14 | C24 | H16 | H18 | 120.0° | 120.1° |
| C14 | C24 | H17 | H18 | 120.0° | 120.0° |
| C14 | C15 | C16 | C19 | 180.0° | 180.0° |
| C14 | C15 | C16 | C22 | 179.9° | 180.0° |
| C14 | C15 | C19 | C20 | 179.9° | 180.0° |
| C14 | C15 | C19 | H13 | 0.1° | 0.0° |
| C15 | C14 | C24 | H16 | 90.1° | 90.0° |
| C15 | C14 | C24 | H17 | 29.9° | 29.9° |
| C15 | C14 | C24 | H18 | 149.9° | 149.9° |
| O6 | C26 | O5 | C27 | 33.3° | 0.0° |
| O6 | C26 | C25 | H19 | 127.8° | 120.0° |
| O6 | C26 | C25 | H20 | 10.1° | 120.0° |
| O5 | C26 | C25 | H19 | 51.9° | 60.0° |
| O5 | C26 | C25 | H20 | 169.6° | 59.9° |
| C26 | O5 | C27 | H21 | 180.0° | 60.0° |
| C26 | O5 | C27 | H22 | 60.0° | 60.0° |
| C26 | O5 | C27 | H23 | 60.0° | 180.0° |
| C15 | C16 | C22 | C21 | 0.4° | 0.0° |
| C16 | C15 | C19 | C20 | 0.1° | 0.0° |
| C16 | C15 | C19 | H13 | 179.9° | 179.9° |
| C15 | C16 | C22 | H15 | 179.6° | 180.0° |
| C22 | C16 | C15 | C19 | 0.1° | 0.0° |
| C16 | C22 | C21 | H15 | 180.0° | 180.0° |
| C16 | C22 | C21 | C20 | 0.5° | 0.0° |
| C16 | C22 | C21 | H14 | 179.5° | 180.0° |
| C15 | C19 | C20 | H13 | 180.0° | 180.0° |
| C15 | C19 | C20 | C21 | 0.0° | 0.0° |
| C15 | C19 | C20 | C23 | 179.9° | 180.0° |
| O5 | C27 | H21 | H22 | 120.0° | 120.0° |
| O5 | C27 | H21 | H23 | 120.0° | 120.0° |
| O5 | C27 | H22 | H23 | 120.0° | 120.0° |
| C22 | C21 | C20 | C19 | 0.3° | 0.0° |
| C22 | C21 | C20 | H14 | 180.0° | 180.0° |
| C22 | C21 | C20 | C23 | 179.7° | 180.0° |
| C19 | C20 | C21 | C23 | 179.9° | 180.0° |
| C19 | C20 | C23 | N3 | 5.8° | 8.0° |
| C19 | C20 | C21 | H14 | 179.7° | 180.0° |
| C21 | C20 | C23 | N3 | 174.3° | 172.0° |
| C21 | C20 | C19 | H13 | 180.0° | 180.0° |
| C20 | C21 | C22 | H15 | 179.5° | 180.0° |
| C23 | C20 | C19 | H13 | 0.0° | 0.0° |
| C23 | C20 | C21 | H14 | 0.4° | 0.0° |
| H1 | C1 | C6 | H5 | 0.1° | 0.2° |
| H3 | C4 | C5 | H4 | 0.1° | 0.1° |
| H4 | C5 | C6 | H5 | 0.0° | 0.1° |
| H6 | C7 | C8 | H8 | 177.7° | 175.0° |
| H6 | C7 | C8 | H9 | 57.6° | 65.0° |
| H7 | C7 | C8 | H8 | 58.0° | 65.0° |
| H7 | C7 | C8 | H9 | 62.1° | 55.0° |
| H10 | C11 | C12 | H11 | 0.2° | 0.0° |
| H14 | C21 | C22 | H15 | 0.5° | 0.1° |
| H16 | C24 | H17 | H18 | 120.0° | 120.0° |
| H21 | C27 | H22 | H23 | 120.0° | 120.0° |
