VFP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C16 | doub | 1.22Å | 1.23Å | |
| C19 | C17 | sing | 1.51Å | 1.53Å | |
| C14 | C10 | sing | 1.51Å | 1.52Å | |
| C16 | C17 | sing | 1.41Å | 1.47Å | |
| C16 | N3 | sing | 1.35Å | 1.39Å | |
| C17 | C18 | doub | 1.37Å | 1.37Å | |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| N3 | C15 | sing | 1.35Å | 1.38Å | |
| C18 | C11 | sing | 1.48Å | 1.48Å | |
| C18 | N2 | sing | 1.38Å | 1.40Å | |
| C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | O2 | sing | 1.36Å | 1.37Å | |
| C8 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| O2 | C2 | sing | 1.36Å | 1.38Å | |
| C15 | N2 | sing | 1.35Å | 1.41Å | |
| C15 | O4 | doub | 1.22Å | 1.23Å | |
| N2 | C20 | sing | 1.46Å | 1.45Å | |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C1 | sing | 1.47Å | 1.44Å | Aromatic |
| C7 | C6 | doub | 1.34Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| C1 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | O1 | sing | 1.35Å | 1.37Å | Aromatic |
| N1 | C3 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | O1 | sing | 1.34Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C16 | C17 | 125.3° | 120.2° |
| O3 | C16 | N3 | 119.4° | 120.2° |
| C19 | C17 | C16 | 115.4° | 120.5° |
| C19 | C17 | C18 | 124.5° | 120.5° |
| C17 | C19 | H9 | 109.5° | 109.4° |
| C17 | C19 | H10 | 109.5° | 109.5° |
| C17 | C19 | H11 | 109.5° | 109.4° |
| C14 | C10 | C9 | 119.1° | 120.1° |
| C14 | C10 | C11 | 121.5° | 120.0° |
| C10 | C14 | H6 | 109.5° | 109.5° |
| C10 | C14 | H7 | 109.5° | 109.5° |
| C10 | C14 | H8 | 109.5° | 109.4° |
| C17 | C16 | N3 | 115.2° | 119.6° |
| C16 | C17 | C18 | 120.2° | 119.0° |
| C16 | N3 | C15 | 125.6° | 120.6° |
| C16 | N3 | H2 | 117.2° | 119.7° |
| C17 | C18 | C11 | 119.2° | 120.3° |
| C17 | C18 | N2 | 121.7° | 119.4° |
| C9 | C10 | C11 | 119.4° | 119.9° |
| C10 | C9 | C8 | 120.6° | 120.1° |
| C10 | C9 | H17 | 119.7° | 119.9° |
| C10 | C11 | C18 | 121.7° | 120.1° |
| C10 | C11 | C12 | 120.1° | 119.8° |
| C9 | C8 | O2 | 121.0° | 119.9° |
| C9 | C8 | C13 | 119.6° | 120.2° |
| C8 | C9 | H17 | 119.7° | 120.0° |
| N3 | C15 | N2 | 117.4° | 121.0° |
| N3 | C15 | O4 | 119.7° | 119.5° |
| C15 | N3 | H2 | 117.2° | 119.7° |
| C11 | C18 | N2 | 119.1° | 120.4° |
| C18 | C11 | C12 | 118.3° | 120.1° |
| C18 | N2 | C15 | 120.0° | 120.4° |
| C18 | N2 | C20 | 125.6° | 119.8° |
| C11 | C12 | C13 | 120.1° | 119.9° |
| C11 | C12 | H4 | 119.9° | 120.0° |
| O2 | C8 | C13 | 119.3° | 119.9° |
| C8 | O2 | C2 | 125.4° | 118.0° |
| C8 | C13 | C12 | 120.3° | 120.1° |
| C8 | C13 | H5 | 119.9° | 120.0° |
| O2 | C2 | C1 | 117.9° | 120.0° |
| O2 | C2 | N1 | 121.0° | 120.0° |
| N2 | C15 | O4 | 123.0° | 119.5° |
| C15 | N2 | C20 | 114.5° | 119.8° |
| N2 | C20 | H12 | 109.5° | 109.5° |
| N2 | C20 | H13 | 109.5° | 109.4° |
| N2 | C20 | H14 | 109.5° | 109.5° |
| C13 | C12 | H4 | 119.9° | 120.1° |
| C12 | C13 | H5 | 119.9° | 119.9° |
| C1 | C7 | C6 | 105.9° | 106.2° |
| C7 | C1 | C2 | 137.1° | 135.3° |
| C7 | C1 | C5 | 106.0° | 105.5° |
| C1 | C7 | H16 | 127.1° | 126.9° |
| C7 | C6 | O1 | 111.9° | 110.2° |
| C7 | C6 | H1 | 124.1° | 124.9° |
| C6 | C7 | H16 | 127.0° | 126.9° |
| C1 | C2 | N1 | 121.1° | 120.0° |
| C2 | C1 | C5 | 116.8° | 119.3° |
| C2 | N1 | C3 | 120.2° | 122.0° |
| C1 | C5 | O1 | 109.7° | 107.3° |
| C1 | C5 | C4 | 122.3° | 118.1° |
| C6 | O1 | C5 | 106.5° | 110.9° |
| O1 | C6 | H1 | 124.1° | 124.9° |
| N1 | C3 | C4 | 122.9° | 121.6° |
| N1 | C3 | H15 | 118.6° | 119.1° |
| O1 | C5 | C4 | 128.0° | 134.6° |
| C5 | C4 | C3 | 116.6° | 119.0° |
| C5 | C4 | H3 | 121.7° | 120.5° |
| C3 | C4 | H3 | 121.7° | 120.5° |
| C4 | C3 | H15 | 118.5° | 119.2° |
| H6 | C14 | H7 | 109.4° | 109.5° |
| H6 | C14 | H8 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H9 | C19 | H11 | 109.4° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.4° |
| H12 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C16 | C17 | C19 | 0.0° | 0.0° |
| O3 | C16 | C17 | N3 | 180.0° | 179.9° |
| O3 | C16 | C17 | C18 | 179.9° | 179.9° |
| O3 | C16 | N3 | C15 | 180.0° | 179.9° |
| O3 | C16 | N3 | H2 | 0.0° | 0.2° |
| C19 | C17 | C16 | C18 | 179.9° | 180.0° |
| C19 | C17 | C16 | N3 | 180.0° | 180.0° |
| C19 | C17 | C18 | C11 | 0.1° | 0.0° |
| C19 | C17 | C18 | N2 | 179.9° | 179.8° |
| C17 | C19 | H9 | H10 | 120.0° | 120.0° |
| C17 | C19 | H9 | H11 | 120.0° | 119.9° |
| C17 | C19 | H10 | H11 | 120.0° | 120.0° |
| C14 | C10 | C9 | C11 | 179.9° | 179.7° |
| C14 | C10 | C9 | C8 | 179.7° | 179.8° |
| C14 | C10 | C11 | C18 | 0.4° | 0.3° |
| C14 | C10 | C11 | C12 | 179.9° | 179.7° |
| C10 | C14 | H6 | H7 | 120.0° | 120.0° |
| C10 | C14 | H6 | H8 | 120.0° | 120.0° |
| C10 | C14 | H7 | H8 | 120.0° | 120.0° |
| C14 | C10 | C9 | H17 | 0.3° | 0.3° |
| C17 | C16 | N3 | C15 | 0.0° | 0.0° |
| C16 | C17 | C18 | C11 | 180.0° | 180.0° |
| C16 | C17 | C18 | N2 | 0.2° | 0.3° |
| C17 | C16 | N3 | H2 | 180.0° | 179.7° |
| C16 | C17 | C19 | H9 | 180.0° | 5.8° |
| C16 | C17 | C19 | H10 | 60.0° | 125.9° |
| C16 | C17 | C19 | H11 | 60.0° | 114.1° |
| N3 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | N3 | C15 | H2 | 180.0° | 179.8° |
| C16 | N3 | C15 | N2 | 0.0° | 0.3° |
| C16 | N3 | C15 | O4 | 180.0° | 179.8° |
| C17 | C18 | C11 | C10 | 89.7° | 67.2° |
| C17 | C18 | C11 | N2 | 179.8° | 179.7° |
| C17 | C18 | C11 | C12 | 89.8° | 112.8° |
| C17 | C18 | N2 | C15 | 0.1° | 0.6° |
| C17 | C18 | N2 | C20 | 180.0° | 180.0° |
| C18 | C17 | C19 | H9 | 0.1° | 174.2° |
| C18 | C17 | C19 | H10 | 120.1° | 54.1° |
| C18 | C17 | C19 | H11 | 119.9° | 65.9° |
| C10 | C9 | C8 | H17 | 180.0° | 179.9° |
| C9 | C10 | C11 | C18 | 179.5° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C8 | O2 | 179.2° | 180.0° |
| C10 | C9 | C8 | C13 | 0.8° | 0.0° |
| C9 | C10 | C14 | H6 | 90.0° | 84.6° |
| C9 | C10 | C14 | H7 | 150.1° | 155.4° |
| C9 | C10 | C14 | H8 | 30.0° | 35.4° |
| C11 | C10 | C9 | C8 | 0.4° | 0.0° |
| C10 | C11 | C18 | C12 | 179.5° | 180.0° |
| C10 | C11 | C18 | N2 | 90.5° | 113.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H4 | 179.9° | 180.0° |
| C11 | C10 | C14 | H6 | 89.9° | 95.7° |
| C11 | C10 | C14 | H7 | 30.0° | 24.3° |
| C11 | C10 | C14 | H8 | 150.0° | 144.3° |
| C11 | C10 | C9 | H17 | 179.6° | 179.9° |
| C9 | C8 | O2 | C13 | 178.4° | 180.0° |
| C9 | C8 | O2 | C2 | 63.7° | 103.4° |
| C9 | C8 | C13 | C12 | 0.8° | 0.0° |
| C9 | C8 | C13 | H5 | 179.2° | 179.9° |
| N3 | C15 | N2 | C18 | 0.0° | 0.6° |
| N3 | C15 | N2 | O4 | 180.0° | 179.9° |
| N3 | C15 | N2 | C20 | 179.9° | 180.0° |
| C11 | C18 | N2 | C15 | 180.0° | 179.7° |
| C11 | C18 | N2 | C20 | 0.1° | 0.3° |
| C18 | C11 | C12 | C13 | 179.6° | 180.0° |
| C18 | C11 | C12 | H4 | 0.4° | 0.0° |
| N2 | C18 | C11 | C12 | 90.1° | 67.0° |
| C18 | N2 | C15 | C20 | 179.9° | 179.4° |
| C18 | N2 | C15 | O4 | 179.9° | 179.5° |
| C18 | N2 | C20 | H12 | 180.0° | 175.3° |
| C18 | N2 | C20 | H13 | 60.0° | 55.4° |
| C18 | N2 | C20 | H14 | 60.0° | 64.6° |
| C11 | C12 | C13 | C8 | 0.3° | 0.0° |
| C11 | C12 | C13 | H4 | 180.0° | 180.0° |
| C11 | C12 | C13 | H5 | 179.7° | 180.0° |
| O2 | C8 | C13 | C12 | 179.2° | 180.0° |
| C8 | O2 | C2 | C1 | 176.7° | 175.1° |
| C8 | O2 | C2 | N1 | 3.0° | 5.1° |
| O2 | C8 | C13 | H5 | 0.8° | 0.1° |
| O2 | C8 | C9 | H17 | 0.8° | 0.1° |
| C13 | C8 | O2 | C2 | 117.9° | 76.6° |
| C8 | C13 | C12 | H5 | 180.0° | 179.9° |
| C8 | C13 | C12 | H4 | 179.7° | 180.0° |
| C13 | C8 | C9 | H17 | 179.2° | 180.0° |
| O2 | C2 | C1 | C7 | 0.2° | 0.1° |
| O2 | C2 | C1 | N1 | 179.7° | 179.7° |
| O2 | C2 | C1 | C5 | 179.9° | 180.0° |
| O2 | C2 | N1 | C3 | 180.0° | 179.7° |
| N2 | C15 | N3 | H2 | 180.0° | 179.9° |
| C15 | N2 | C20 | H12 | 0.1° | 4.1° |
| C15 | N2 | C20 | H13 | 120.1° | 124.1° |
| C15 | N2 | C20 | H14 | 119.9° | 115.9° |
| O4 | C15 | N2 | C20 | 0.0° | 0.0° |
| O4 | C15 | N3 | H2 | 0.0° | 0.0° |
| N2 | C20 | H12 | H13 | 120.0° | 120.0° |
| N2 | C20 | H12 | H14 | 120.0° | 120.0° |
| N2 | C20 | H13 | H14 | 120.0° | 120.0° |
| C1 | C7 | C6 | H16 | 180.0° | 180.0° |
| C7 | C1 | C2 | C5 | 179.9° | 180.0° |
| C7 | C1 | C2 | N1 | 179.9° | 179.8° |
| C1 | C7 | C6 | O1 | 0.3° | 0.0° |
| C7 | C1 | C5 | O1 | 0.0° | 0.0° |
| C7 | C1 | C5 | C4 | 180.0° | 179.7° |
| C1 | C7 | C6 | H1 | 179.7° | 180.0° |
| C6 | C7 | C1 | C2 | 180.0° | 179.9° |
| C6 | C7 | C1 | C5 | 0.1° | 0.0° |
| C7 | C6 | O1 | H1 | 180.0° | 180.0° |
| C7 | C6 | O1 | C5 | 0.3° | 0.0° |
| C1 | C2 | N1 | C3 | 0.3° | 0.6° |
| C2 | C1 | C5 | O1 | 179.9° | 180.0° |
| C2 | C1 | C5 | C4 | 0.1° | 0.2° |
| C2 | C1 | C7 | H16 | 0.0° | 0.1° |
| N1 | C2 | C1 | C5 | 0.2° | 0.2° |
| C2 | N1 | C3 | C4 | 0.2° | 0.5° |
| C2 | N1 | C3 | H15 | 179.8° | 180.0° |
| C1 | C5 | O1 | C6 | 0.1° | 0.0° |
| C1 | C5 | O1 | C4 | 180.0° | 179.7° |
| C1 | C5 | C4 | C3 | 0.0° | 0.4° |
| C1 | C5 | C4 | H3 | 180.0° | 179.6° |
| C5 | C1 | C7 | H16 | 179.8° | 179.9° |
| C6 | O1 | C5 | C4 | 179.9° | 179.7° |
| O1 | C6 | C7 | H16 | 179.7° | 179.9° |
| N1 | C3 | C4 | C5 | 0.1° | 0.0° |
| N1 | C3 | C4 | H15 | 180.0° | 179.6° |
| N1 | C3 | C4 | H3 | 180.0° | 180.0° |
| O1 | C5 | C4 | C3 | 180.0° | 180.0° |
| C5 | O1 | C6 | H1 | 179.7° | 180.0° |
| O1 | C5 | C4 | H3 | 0.0° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H15 | 180.0° | 179.5° |
| H1 | C6 | C7 | H16 | 0.3° | 0.0° |
| H3 | C4 | C3 | H15 | 0.0° | 0.5° |
| H4 | C12 | C13 | H5 | 0.3° | 0.1° |
| H6 | C14 | H7 | H8 | 120.0° | 120.0° |
| H9 | C19 | H10 | H11 | 120.0° | 120.0° |
| H12 | C20 | H13 | H14 | 120.0° | 120.0° |
