NFI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C20 | doub | 1.22Å | 1.26Å | |
| C20 | O4 | sing | 1.35Å | 1.26Å | |
| C20 | C17 | sing | 1.47Å | 1.48Å | |
| C17 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C17 | O3 | sing | 1.35Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.49Å | |
| C18 | C15 | sing | 1.46Å | 1.44Å | Aromatic |
| O3 | C14 | sing | 1.35Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.41Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| O2 | C10 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N1 | sing | 1.40Å | 1.41Å | |
| C10 | N1 | sing | 1.35Å | 1.35Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| O1 | C7 | doub | 1.21Å | 1.22Å | |
| C7 | C5 | sing | 1.47Å | 1.49Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| O4 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C20 | O4 | 124.9° | 120.0° |
| O5 | C20 | C17 | 117.7° | 120.0° |
| O4 | C20 | C17 | 117.5° | 120.0° |
| C20 | O4 | H17 | 109.5° | 117.0° |
| C20 | C17 | C18 | 132.6° | 125.2° |
| C20 | C17 | O3 | 116.2° | 125.1° |
| C18 | C17 | O3 | 111.2° | 109.7° |
| C17 | C18 | C19 | 128.5° | 126.9° |
| C17 | C18 | C15 | 106.2° | 106.1° |
| C17 | O3 | C14 | 106.0° | 110.9° |
| C19 | C18 | C15 | 125.3° | 127.0° |
| C18 | C19 | H14 | 109.5° | 109.5° |
| C18 | C19 | H15 | 109.5° | 109.4° |
| C18 | C19 | H16 | 109.5° | 109.5° |
| C18 | C15 | C14 | 105.9° | 105.8° |
| C18 | C15 | C16 | 134.9° | 134.1° |
| O3 | C14 | C15 | 110.7° | 107.6° |
| O3 | C14 | C13 | 125.7° | 133.1° |
| C14 | C15 | C16 | 119.2° | 120.1° |
| C15 | C14 | C13 | 123.6° | 119.4° |
| C15 | C16 | C11 | 118.1° | 119.6° |
| C15 | C16 | H13 | 121.0° | 120.2° |
| C14 | C13 | C12 | 116.7° | 120.1° |
| C14 | C13 | H6 | 121.7° | 119.9° |
| C16 | C11 | C12 | 121.8° | 120.1° |
| C16 | C11 | N1 | 119.3° | 119.9° |
| C11 | C16 | H13 | 120.9° | 120.2° |
| C13 | C12 | C11 | 120.7° | 120.7° |
| C12 | C13 | H6 | 121.7° | 120.0° |
| C13 | C12 | H12 | 119.6° | 119.6° |
| O2 | C10 | N1 | 123.0° | 120.0° |
| O2 | C10 | C9 | 122.5° | 120.0° |
| C12 | C11 | N1 | 119.0° | 119.9° |
| C11 | C12 | H12 | 119.7° | 119.7° |
| C11 | N1 | C10 | 126.6° | 120.0° |
| C11 | N1 | H1 | 116.7° | 120.0° |
| N1 | C10 | C9 | 114.5° | 120.0° |
| C10 | N1 | H1 | 116.7° | 120.0° |
| C10 | C9 | C8 | 112.3° | 109.5° |
| C10 | C9 | H10 | 108.8° | 109.5° |
| C10 | C9 | H11 | 108.7° | 109.5° |
| C9 | C8 | C7 | 111.7° | 109.5° |
| C9 | C8 | H4 | 108.9° | 109.5° |
| C9 | C8 | H5 | 108.9° | 109.5° |
| C8 | C9 | H10 | 108.7° | 109.4° |
| C8 | C9 | H11 | 108.8° | 109.5° |
| C8 | C7 | O1 | 120.9° | 120.0° |
| C8 | C7 | C5 | 118.7° | 120.0° |
| C7 | C8 | H4 | 108.9° | 109.4° |
| C7 | C8 | H5 | 108.9° | 109.5° |
| O1 | C7 | C5 | 120.4° | 120.0° |
| C7 | C5 | C6 | 120.7° | 120.2° |
| C7 | C5 | C4 | 120.5° | 120.2° |
| C6 | C5 | C4 | 118.9° | 119.7° |
| C5 | C6 | C1 | 120.3° | 119.8° |
| C5 | C6 | H3 | 119.8° | 120.1° |
| C5 | C4 | C3 | 120.3° | 119.8° |
| C5 | C4 | H2 | 119.8° | 120.1° |
| C6 | C1 | C2 | 120.3° | 120.2° |
| C1 | C6 | H3 | 119.9° | 120.1° |
| C6 | C1 | H7 | 119.9° | 119.9° |
| C4 | C3 | C2 | 120.2° | 120.2° |
| C3 | C4 | H2 | 119.9° | 120.1° |
| C4 | C3 | H9 | 119.9° | 119.9° |
| C1 | C2 | C3 | 120.0° | 120.3° |
| C2 | C1 | H7 | 119.9° | 119.9° |
| C1 | C2 | H8 | 120.0° | 119.8° |
| C3 | C2 | H8 | 120.0° | 119.8° |
| C2 | C3 | H9 | 119.9° | 119.9° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H16 | 109.4° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C20 | O4 | C17 | 179.8° | 180.0° |
| O5 | C20 | C17 | C18 | 47.7° | 0.0° |
| O5 | C20 | C17 | O3 | 132.5° | 179.9° |
| O5 | C20 | O4 | H17 | 0.0° | 0.0° |
| O4 | C20 | C17 | C18 | 132.1° | 180.0° |
| O4 | C20 | C17 | O3 | 47.7° | 0.1° |
| C20 | C17 | C18 | O3 | 179.8° | 179.9° |
| C20 | C17 | C18 | C19 | 0.2° | 0.1° |
| C20 | C17 | C18 | C15 | 179.8° | 180.0° |
| C20 | C17 | O3 | C14 | 179.8° | 180.0° |
| C17 | C20 | O4 | H17 | 179.8° | 180.0° |
| C17 | C18 | C19 | C15 | 180.0° | 179.9° |
| C18 | C17 | O3 | C14 | 0.0° | 0.1° |
| C17 | C18 | C15 | C14 | 0.0° | 0.1° |
| C17 | C18 | C15 | C16 | 180.0° | 180.0° |
| C17 | C18 | C19 | H14 | 90.0° | 90.0° |
| C17 | C18 | C19 | H15 | 150.0° | 150.0° |
| C17 | C18 | C19 | H16 | 30.0° | 30.0° |
| O3 | C17 | C18 | C19 | 180.0° | 180.0° |
| O3 | C17 | C18 | C15 | 0.0° | 0.1° |
| C17 | O3 | C14 | C15 | 0.0° | 0.0° |
| C17 | O3 | C14 | C13 | 180.0° | 179.9° |
| C19 | C18 | C15 | C14 | 180.0° | 180.0° |
| C19 | C18 | C15 | C16 | 0.0° | 0.1° |
| C18 | C19 | H14 | H15 | 120.0° | 120.0° |
| C18 | C19 | H14 | H16 | 120.0° | 120.0° |
| C18 | C19 | H15 | H16 | 120.0° | 120.0° |
| C18 | C15 | C14 | O3 | 0.0° | 0.0° |
| C18 | C15 | C14 | C16 | 180.0° | 180.0° |
| C18 | C15 | C14 | C13 | 180.0° | 180.0° |
| C18 | C15 | C16 | C11 | 179.9° | 179.7° |
| C18 | C15 | C16 | H13 | 0.1° | 0.1° |
| C15 | C18 | C19 | H14 | 90.0° | 90.1° |
| C15 | C18 | C19 | H15 | 30.0° | 29.9° |
| C15 | C18 | C19 | H16 | 150.0° | 149.9° |
| O3 | C14 | C15 | C13 | 180.0° | 180.0° |
| O3 | C14 | C15 | C16 | 180.0° | 180.0° |
| O3 | C14 | C13 | C12 | 180.0° | 180.0° |
| O3 | C14 | C13 | H6 | 0.0° | 0.2° |
| C14 | C15 | C16 | C11 | 0.0° | 0.2° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C15 | C14 | C13 | H6 | 180.0° | 179.7° |
| C14 | C15 | C16 | H13 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C16 | C11 | H13 | 180.0° | 179.8° |
| C15 | C16 | C11 | C12 | 0.1° | 0.5° |
| C15 | C16 | C11 | N1 | 179.9° | 180.0° |
| C14 | C13 | C12 | H6 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.1° | 0.3° |
| C14 | C13 | C12 | H12 | 179.9° | 179.8° |
| C16 | C11 | C12 | C13 | 0.1° | 0.6° |
| C16 | C11 | C12 | N1 | 180.0° | 179.5° |
| C16 | C11 | N1 | C10 | 80.7° | 35.6° |
| C16 | C11 | N1 | H1 | 99.3° | 144.1° |
| C16 | C11 | C12 | H12 | 179.8° | 179.5° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | N1 | 179.9° | 179.9° |
| O2 | C10 | N1 | C11 | 57.2° | 4.3° |
| O2 | C10 | N1 | C9 | 179.6° | 180.0° |
| O2 | C10 | C9 | C8 | 90.9° | 0.0° |
| O2 | C10 | N1 | H1 | 122.8° | 175.4° |
| O2 | C10 | C9 | H10 | 148.6° | 120.0° |
| O2 | C10 | C9 | H11 | 29.5° | 120.0° |
| C12 | C11 | N1 | C10 | 99.2° | 144.9° |
| C12 | C11 | N1 | H1 | 80.7° | 35.4° |
| C11 | C12 | C13 | H6 | 179.9° | 180.0° |
| C12 | C11 | C16 | H13 | 179.9° | 179.7° |
| C11 | N1 | C10 | H1 | 180.0° | 179.7° |
| C11 | N1 | C10 | C9 | 123.1° | 175.6° |
| N1 | C11 | C12 | H12 | 0.1° | 0.0° |
| N1 | C11 | C16 | H13 | 0.1° | 0.2° |
| N1 | C10 | C9 | C8 | 88.7° | 180.0° |
| N1 | C10 | C9 | H10 | 31.7° | 60.0° |
| N1 | C10 | C9 | H11 | 150.9° | 60.0° |
| C10 | C9 | C8 | H10 | 120.4° | 120.0° |
| C10 | C9 | C8 | H11 | 120.4° | 120.0° |
| C10 | C9 | C8 | C7 | 87.0° | 180.0° |
| C9 | C10 | N1 | H1 | 56.8° | 4.7° |
| C10 | C9 | C8 | H4 | 152.7° | 60.0° |
| C10 | C9 | C8 | H5 | 33.3° | 60.0° |
| C10 | C9 | H10 | H11 | 118.7° | 120.0° |
| C9 | C8 | C7 | H4 | 120.3° | 120.0° |
| C9 | C8 | C7 | H5 | 120.3° | 120.1° |
| C9 | C8 | C7 | O1 | 27.6° | 0.0° |
| C9 | C8 | C7 | C5 | 152.4° | 180.0° |
| C9 | C8 | H4 | H5 | 118.9° | 120.1° |
| C8 | C9 | H10 | H11 | 118.7° | 120.0° |
| C8 | C7 | O1 | C5 | 180.0° | 180.0° |
| C8 | C7 | C5 | C6 | 58.5° | 180.0° |
| C8 | C7 | C5 | C4 | 121.5° | 0.0° |
| C7 | C8 | H4 | H5 | 119.0° | 119.9° |
| C7 | C8 | C9 | H10 | 33.4° | 60.0° |
| C7 | C8 | C9 | H11 | 152.6° | 60.0° |
| O1 | C7 | C5 | C6 | 121.5° | 0.0° |
| O1 | C7 | C5 | C4 | 58.5° | 180.0° |
| O1 | C7 | C8 | H4 | 147.9° | 120.1° |
| O1 | C7 | C8 | H5 | 92.8° | 120.0° |
| C7 | C5 | C6 | C4 | 180.0° | 180.0° |
| C7 | C5 | C6 | C1 | 180.0° | 180.0° |
| C7 | C5 | C4 | C3 | 180.0° | 179.9° |
| C7 | C5 | C4 | H2 | 0.0° | 0.3° |
| C7 | C5 | C6 | H3 | 0.0° | 0.0° |
| C5 | C7 | C8 | H4 | 32.1° | 60.0° |
| C5 | C7 | C8 | H5 | 87.2° | 59.9° |
| C5 | C6 | C1 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.1° |
| C6 | C5 | C4 | H2 | 180.0° | 179.7° |
| C5 | C6 | C1 | H7 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.0° | 0.1° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| C5 | C4 | C3 | H9 | 180.0° | 179.8° |
| C6 | C1 | C2 | H7 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | H8 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | H9 | 180.0° | 179.7° |
| C4 | C3 | C2 | H8 | 180.0° | 180.0° |
| C1 | C2 | C3 | H8 | 180.0° | 180.0° |
| C2 | C1 | C6 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | H9 | 180.0° | 179.7° |
| C2 | C3 | C4 | H2 | 180.0° | 179.7° |
| C3 | C2 | C1 | H7 | 180.0° | 180.0° |
| H2 | C4 | C3 | H9 | 0.0° | 0.0° |
| H3 | C6 | C1 | H7 | 0.1° | 0.1° |
| H4 | C8 | C9 | H10 | 86.9° | 180.0° |
| H4 | C8 | C9 | H11 | 32.2° | 60.0° |
| H5 | C8 | C9 | H10 | 153.8° | 60.0° |
| H5 | C8 | C9 | H11 | 87.1° | 180.0° |
| H6 | C13 | C12 | H12 | 0.1° | 0.0° |
| H7 | C1 | C2 | H8 | 0.0° | 0.0° |
| H8 | C2 | C3 | H9 | 0.0° | 0.3° |
| H14 | C19 | H15 | H16 | 119.9° | 120.0° |
