VFS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C4 | doub | 1.31Å | 1.33Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C | O | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| O | C1 | sing | 1.36Å | 1.37Å | |
| N1 | C5 | sing | 1.35Å | 1.34Å | Aromatic |
| C3 | C5 | doub | 1.37Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.49Å | |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.49Å | |
| N2 | C9 | sing | 1.35Å | 1.34Å | |
| N2 | C10 | sing | 1.47Å | 1.46Å | |
| O1 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C12 | C10 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | O2 | doub | 1.22Å | 1.23Å | |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.08Å | 1.08Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N | N1 | 105.6° | 108.6° |
| N | C4 | C3 | 110.6° | 108.1° |
| N | C4 | H1 | 124.7° | 125.9° |
| N | N1 | C5 | 111.7° | 108.2° |
| N | N1 | H19 | 124.1° | 125.9° |
| C | O | C1 | 117.9° | 117.0° |
| O | C | H15 | 109.5° | 109.5° |
| O | C | H16 | 109.5° | 109.5° |
| O | C | H17 | 109.5° | 109.5° |
| C4 | C3 | C5 | 104.7° | 107.5° |
| C4 | C3 | C2 | 129.3° | 126.3° |
| C3 | C4 | H1 | 124.7° | 126.0° |
| O | C1 | C2 | 116.2° | 120.1° |
| O | C1 | C18 | 122.9° | 120.1° |
| N1 | C5 | C3 | 107.4° | 107.6° |
| N1 | C5 | H2 | 126.3° | 126.2° |
| C5 | N1 | H19 | 124.1° | 125.9° |
| C5 | C3 | C2 | 126.1° | 126.2° |
| C3 | C5 | H2 | 126.3° | 126.3° |
| C3 | C2 | C1 | 122.7° | 120.0° |
| C3 | C2 | C6 | 119.3° | 120.0° |
| C2 | C1 | C18 | 120.9° | 119.9° |
| C1 | C2 | C6 | 118.0° | 120.0° |
| C1 | C18 | C8 | 120.1° | 119.9° |
| C1 | C18 | H14 | 120.0° | 120.0° |
| C2 | C6 | C7 | 121.0° | 120.1° |
| C2 | C6 | H3 | 119.6° | 120.0° |
| C17 | C16 | C15 | 120.2° | 120.0° |
| C16 | C17 | C12 | 120.7° | 120.0° |
| C16 | C17 | H11 | 119.7° | 120.0° |
| C17 | C16 | H12 | 119.9° | 120.0° |
| C16 | C15 | C14 | 119.7° | 120.0° |
| C16 | C15 | H9 | 120.2° | 120.0° |
| C15 | C16 | H12 | 119.9° | 120.0° |
| C18 | C8 | C7 | 119.4° | 120.0° |
| C18 | C8 | C9 | 119.9° | 120.0° |
| C8 | C18 | H14 | 120.0° | 120.0° |
| C17 | C12 | C10 | 120.6° | 120.0° |
| C17 | C12 | C13 | 118.6° | 120.0° |
| C12 | C17 | H11 | 119.6° | 120.0° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C15 | C14 | H8 | 119.9° | 120.0° |
| C14 | C15 | H9 | 120.2° | 120.0° |
| C6 | C7 | C8 | 120.6° | 120.1° |
| C7 | C6 | H3 | 119.5° | 119.9° |
| C6 | C7 | H18 | 119.7° | 119.9° |
| C7 | C8 | C9 | 120.6° | 120.0° |
| C8 | C7 | H18 | 119.7° | 120.0° |
| C8 | C9 | N2 | 116.1° | 120.0° |
| C8 | C9 | O2 | 121.1° | 120.0° |
| C9 | N2 | C10 | 122.5° | 120.0° |
| N2 | C9 | O2 | 122.8° | 120.0° |
| C9 | N2 | H10 | 118.7° | 120.0° |
| N2 | C10 | C11 | 109.1° | 109.5° |
| N2 | C10 | C12 | 112.4° | 109.5° |
| N2 | C10 | H4 | 108.6° | 109.4° |
| C10 | N2 | H10 | 118.8° | 120.0° |
| O1 | C11 | C10 | 113.3° | 109.5° |
| O1 | C11 | H5 | 108.5° | 109.5° |
| O1 | C11 | H6 | 108.5° | 109.4° |
| C11 | O1 | H13 | 109.5° | 114.0° |
| C11 | C10 | C12 | 111.1° | 109.5° |
| C11 | C10 | H4 | 107.7° | 109.5° |
| C10 | C11 | H5 | 108.5° | 109.5° |
| C10 | C11 | H6 | 108.5° | 109.5° |
| C10 | C12 | C13 | 120.8° | 120.0° |
| C12 | C10 | H4 | 107.9° | 109.5° |
| C12 | C13 | C14 | 120.8° | 119.9° |
| C12 | C13 | H7 | 119.6° | 120.0° |
| C14 | C13 | H7 | 119.6° | 120.0° |
| C13 | C14 | H8 | 119.9° | 119.9° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.4° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C4 | C3 | H1 | 180.0° | 180.0° |
| C4 | N | N1 | C5 | 0.0° | 0.3° |
| N | C4 | C3 | C5 | 0.1° | 0.0° |
| N | C4 | C3 | C2 | 179.9° | 179.7° |
| C4 | N | N1 | H19 | 180.0° | 180.0° |
| N1 | N | C4 | C3 | 0.1° | 0.2° |
| N | N1 | C5 | H19 | 180.0° | 179.7° |
| N | N1 | C5 | C3 | 0.1° | 0.4° |
| N1 | N | C4 | H1 | 180.0° | 179.8° |
| N | N1 | C5 | H2 | 179.9° | 179.6° |
| C | O | C1 | C2 | 177.8° | 180.0° |
| C | O | C1 | C18 | 2.1° | 0.3° |
| O | C | H15 | H16 | 120.0° | 120.0° |
| O | C | H15 | H17 | 120.0° | 120.1° |
| O | C | H16 | H17 | 120.0° | 120.0° |
| C4 | C3 | C5 | N1 | 0.1° | 0.2° |
| C4 | C3 | C5 | C2 | 179.9° | 179.7° |
| C4 | C3 | C2 | C1 | 15.4° | 49.6° |
| C4 | C3 | C2 | C6 | 165.7° | 130.4° |
| C4 | C3 | C5 | H2 | 179.9° | 179.8° |
| O | C1 | C2 | C3 | 1.8° | 0.3° |
| O | C1 | C2 | C18 | 179.9° | 179.7° |
| O | C1 | C2 | C6 | 179.3° | 179.7° |
| O | C1 | C18 | C8 | 179.9° | 179.7° |
| O | C1 | C18 | H14 | 0.1° | 0.3° |
| C1 | O | C | H15 | 180.0° | 179.9° |
| C1 | O | C | H16 | 60.0° | 60.0° |
| C1 | O | C | H17 | 60.0° | 60.0° |
| N1 | C5 | C3 | H2 | 180.0° | 180.0° |
| N1 | C5 | C3 | C2 | 179.9° | 179.9° |
| C5 | C3 | C2 | C1 | 164.5° | 130.0° |
| C5 | C3 | C2 | C6 | 14.3° | 50.0° |
| C5 | C3 | C4 | H1 | 179.9° | 180.0° |
| C3 | C5 | N1 | H19 | 179.9° | 180.0° |
| C3 | C2 | C1 | C6 | 178.9° | 180.0° |
| C3 | C2 | C1 | C18 | 178.2° | 180.0° |
| C3 | C2 | C6 | C7 | 178.3° | 180.0° |
| C2 | C3 | C4 | H1 | 0.0° | 0.3° |
| C2 | C3 | C5 | H2 | 0.0° | 0.1° |
| C3 | C2 | C6 | H3 | 1.7° | 0.1° |
| C2 | C1 | C18 | C8 | 0.1° | 0.0° |
| C1 | C2 | C6 | C7 | 0.6° | 0.0° |
| C1 | C2 | C6 | H3 | 179.4° | 179.9° |
| C2 | C1 | C18 | H14 | 179.9° | 179.9° |
| C18 | C1 | C2 | C6 | 0.7° | 0.0° |
| C1 | C18 | C8 | H14 | 180.0° | 179.9° |
| C1 | C18 | C8 | C7 | 0.5° | 0.0° |
| C1 | C18 | C8 | C9 | 178.7° | 180.0° |
| C2 | C6 | C7 | H3 | 180.0° | 179.9° |
| C2 | C6 | C7 | C8 | 0.0° | 0.1° |
| C2 | C6 | C7 | H18 | 180.0° | 180.0° |
| C17 | C16 | C15 | H12 | 180.0° | 179.5° |
| C16 | C17 | C12 | H11 | 180.0° | 179.7° |
| C17 | C16 | C15 | C14 | 0.0° | 0.2° |
| C16 | C17 | C12 | C10 | 179.7° | 179.7° |
| C16 | C17 | C12 | C13 | 0.1° | 0.6° |
| C17 | C16 | C15 | H9 | 180.0° | 179.7° |
| C15 | C16 | C17 | C12 | 0.1° | 0.5° |
| C16 | C15 | C14 | H9 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C16 | C15 | C14 | H8 | 180.0° | 179.9° |
| C15 | C16 | C17 | H11 | 179.9° | 179.7° |
| C18 | C8 | C7 | C6 | 0.6° | 0.1° |
| C18 | C8 | C7 | C9 | 179.2° | 180.0° |
| C18 | C8 | C9 | N2 | 0.1° | 180.0° |
| C18 | C8 | C9 | O2 | 179.6° | 0.0° |
| C18 | C8 | C7 | H18 | 179.4° | 180.0° |
| C17 | C12 | C10 | N2 | 49.0° | 39.7° |
| C17 | C12 | C10 | C11 | 73.5° | 80.3° |
| C17 | C12 | C10 | C13 | 179.8° | 179.7° |
| C17 | C12 | C13 | C14 | 0.1° | 0.3° |
| C17 | C12 | C10 | H4 | 168.6° | 159.7° |
| C17 | C12 | C13 | H7 | 179.9° | 179.7° |
| C12 | C17 | C16 | H12 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | H12 | 180.0° | 179.7° |
| C6 | C7 | C8 | H18 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 178.6° | 179.9° |
| C7 | C8 | C9 | N2 | 179.3° | 0.0° |
| C7 | C8 | C9 | O2 | 0.4° | 180.0° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C7 | C8 | C18 | H14 | 179.4° | 180.0° |
| C8 | C9 | N2 | O2 | 179.7° | 180.0° |
| C8 | C9 | N2 | C10 | 177.6° | 180.0° |
| C8 | C9 | N2 | H10 | 2.4° | 0.1° |
| C9 | C8 | C18 | H14 | 1.4° | 0.1° |
| C9 | C8 | C7 | H18 | 1.4° | 0.0° |
| C9 | N2 | C10 | H10 | 180.0° | 179.9° |
| C9 | N2 | C10 | C11 | 161.6° | 85.0° |
| C9 | N2 | C10 | C12 | 74.8° | 155.0° |
| C9 | N2 | C10 | H4 | 44.5° | 35.0° |
| N2 | C10 | C11 | O1 | 38.5° | 65.1° |
| N2 | C10 | C11 | C12 | 124.4° | 120.0° |
| N2 | C10 | C11 | H4 | 117.7° | 119.9° |
| N2 | C10 | C12 | H4 | 119.6° | 120.0° |
| N2 | C10 | C12 | C13 | 130.8° | 140.0° |
| C10 | N2 | C9 | O2 | 2.8° | 0.0° |
| N2 | C10 | C11 | H5 | 82.1° | 55.0° |
| N2 | C10 | C11 | H6 | 159.1° | 175.0° |
| O1 | C11 | C10 | H5 | 120.6° | 120.0° |
| O1 | C11 | C10 | H6 | 120.6° | 119.9° |
| O1 | C11 | C10 | C12 | 162.9° | 55.0° |
| O1 | C11 | C10 | H4 | 79.2° | 175.0° |
| O1 | C11 | H5 | H6 | 118.2° | 119.9° |
| C11 | C10 | C12 | H4 | 117.8° | 120.0° |
| C11 | C10 | C12 | C13 | 106.7° | 100.0° |
| C10 | C11 | H5 | H6 | 118.3° | 120.0° |
| C11 | C10 | N2 | H10 | 18.4° | 95.1° |
| C10 | C11 | O1 | H13 | 180.0° | 180.0° |
| C10 | C12 | C13 | C14 | 179.7° | 180.0° |
| C12 | C10 | C11 | H5 | 42.4° | 175.0° |
| C12 | C10 | C11 | H6 | 76.5° | 64.9° |
| C10 | C12 | C13 | H7 | 0.3° | 0.0° |
| C12 | C10 | N2 | H10 | 105.2° | 24.9° |
| C10 | C12 | C17 | H11 | 0.3° | 0.0° |
| C12 | C13 | C14 | H7 | 180.0° | 180.0° |
| C13 | C12 | C10 | H4 | 11.2° | 20.0° |
| C12 | C13 | C14 | H8 | 179.9° | 180.0° |
| C13 | C12 | C17 | H11 | 179.9° | 179.7° |
| O2 | C9 | N2 | H10 | 177.2° | 179.9° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| H2 | C5 | N1 | H19 | 0.1° | 0.0° |
| H3 | C6 | C7 | H18 | 0.0° | 0.1° |
| H4 | C10 | C11 | H5 | 160.3° | 65.0° |
| H4 | C10 | C11 | H6 | 41.4° | 55.1° |
| H4 | C10 | N2 | H10 | 135.5° | 144.9° |
| H5 | C11 | O1 | H13 | 59.5° | 59.9° |
| H6 | C11 | O1 | H13 | 59.4° | 60.1° |
| H7 | C13 | C14 | H8 | 0.0° | 0.0° |
| H8 | C14 | C15 | H9 | 0.0° | 0.0° |
| H9 | C15 | C16 | H12 | 0.0° | 0.2° |
| H11 | C17 | C16 | H12 | 0.0° | 0.2° |
| H15 | C | H16 | H17 | 120.0° | 119.9° |
