NEF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | N23 | sing | 1.22Å | 1.37Å | |
| N23 | O27 | doub | 1.22Å | 1.39Å | |
| N23 | C19 | sing | 1.48Å | 1.38Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| S12 | C11 | sing | 1.76Å | 1.72Å | Aromatic |
| S12 | C8 | sing | 1.76Å | 1.71Å | Aromatic |
| C11 | C10 | doub | 1.33Å | 1.37Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C12 | sing | 1.47Å | 1.46Å | |
| C8 | C7 | sing | 1.51Å | 1.48Å | |
| C8 | C9 | doub | 1.33Å | 1.38Å | Aromatic |
| C6 | C12 | doub | 1.35Å | 1.31Å | |
| C6 | C4 | sing | 1.41Å | 1.46Å | |
| C7 | C5 | sing | 1.51Å | 1.52Å | |
| O17 | C16 | doub | 1.22Å | 1.21Å | |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | N22 | sing | 1.48Å | 1.41Å | |
| O2 | C1 | doub | 1.21Å | 1.19Å | |
| C4 | C15 | doub | 1.34Å | 1.48Å | |
| C4 | C2 | sing | 1.50Å | 1.32Å | |
| C16 | C15 | sing | 1.47Å | 1.52Å | |
| C16 | O18 | sing | 1.35Å | 1.22Å | |
| N4 | C5 | sing | 1.35Å | 1.33Å | |
| N4 | C3 | sing | 1.47Å | 1.43Å | |
| C15 | N14 | sing | 1.39Å | 1.45Å | |
| C5 | O6 | doub | 1.21Å | 1.20Å | |
| C1 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | S19 | sing | 1.82Å | 1.62Å | |
| N22 | O25 | doub | 1.22Å | 1.40Å | |
| N22 | O24 | sing | 1.22Å | 1.39Å | |
| C3 | C13 | sing | 1.53Å | 1.51Å | |
| N14 | C13 | sing | 1.47Å | 1.45Å | |
| C13 | S19 | sing | 1.82Å | 1.74Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| O18 | H19 | sing | 0.97Å | 0.95Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å | |
| C1 | OXY | sing | 1.34Å | 18.15Å | |
| OXY | HXY | sing | 0.97Å | 0.00Å | |
| N14 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | N23 | O27 | 122.4° | 120.0° |
| O26 | N23 | C19 | 117.5° | 120.0° |
| O27 | N23 | C19 | 120.1° | 120.0° |
| N23 | C19 | C18 | 118.8° | 119.9° |
| N23 | C19 | C20 | 119.7° | 119.8° |
| C19 | C18 | C17 | 118.8° | 120.2° |
| C18 | C19 | C20 | 121.5° | 120.3° |
| C19 | C18 | H22 | 120.6° | 119.9° |
| C18 | C17 | C14 | 120.5° | 119.8° |
| C18 | C17 | H12 | 119.7° | 120.0° |
| C17 | C18 | H22 | 120.6° | 119.9° |
| C19 | C20 | C21 | 120.4° | 120.2° |
| C19 | C20 | H23 | 119.8° | 119.9° |
| C17 | C14 | C21 | 121.1° | 119.7° |
| C17 | C14 | C12 | 118.6° | 120.2° |
| C14 | C17 | H12 | 119.7° | 120.1° |
| C11 | S12 | C8 | 94.7° | 90.9° |
| S12 | C11 | C10 | 106.6° | 109.6° |
| S12 | C11 | H9 | 126.7° | 125.2° |
| S12 | C8 | C7 | 117.0° | 125.2° |
| S12 | C8 | C9 | 109.8° | 109.6° |
| C11 | C10 | C9 | 117.3° | 114.9° |
| C10 | C11 | H9 | 126.7° | 125.2° |
| C11 | C10 | H16 | 121.3° | 122.5° |
| C20 | C21 | C14 | 117.7° | 119.8° |
| C20 | C21 | N22 | 117.2° | 120.1° |
| C21 | C20 | H23 | 119.8° | 119.9° |
| C21 | C14 | C12 | 120.4° | 120.2° |
| C14 | C21 | N22 | 125.0° | 120.1° |
| C14 | C12 | C6 | 124.1° | 120.0° |
| C14 | C12 | H20 | 117.9° | 120.0° |
| C7 | C8 | C9 | 133.2° | 125.2° |
| C8 | C7 | C5 | 104.9° | 109.5° |
| C8 | C7 | H7 | 110.6° | 109.5° |
| C8 | C7 | H8 | 110.6° | 109.4° |
| C8 | C9 | C10 | 111.6° | 114.9° |
| C8 | C9 | H15 | 124.2° | 122.5° |
| C12 | C6 | C4 | 114.2° | 120.0° |
| C12 | C6 | H5 | 122.9° | 120.0° |
| C6 | C12 | H20 | 118.0° | 120.0° |
| C6 | C4 | C15 | 121.6° | 117.4° |
| C6 | C4 | C2 | 115.1° | 117.3° |
| C4 | C6 | H5 | 122.9° | 120.0° |
| C7 | C5 | N4 | 118.8° | 120.0° |
| C7 | C5 | O6 | 119.4° | 120.0° |
| C5 | C7 | H7 | 110.6° | 109.4° |
| C5 | C7 | H8 | 110.6° | 109.5° |
| O17 | C16 | C15 | 121.7° | 120.0° |
| O17 | C16 | O18 | 120.2° | 120.0° |
| C10 | C9 | H15 | 124.2° | 122.6° |
| C9 | C10 | H16 | 121.4° | 122.5° |
| C21 | N22 | O25 | 116.7° | 120.1° |
| C21 | N22 | O24 | 125.0° | 120.0° |
| O2 | C1 | C3 | 121.7° | 120.0° |
| O2 | C1 | OXY | 32.8° | 120.0° |
| C15 | C4 | C2 | 123.3° | 125.4° |
| C4 | C15 | C16 | 119.2° | 116.6° |
| C4 | C15 | N14 | 115.2° | 126.8° |
| C4 | C2 | S19 | 125.7° | 109.4° |
| C4 | C2 | H1 | 105.3° | 109.5° |
| C4 | C2 | H2 | 105.3° | 109.5° |
| C15 | C16 | O18 | 118.0° | 120.0° |
| C16 | C15 | N14 | 108.7° | 116.6° |
| C16 | O18 | H19 | 109.5° | 114.0° |
| C5 | N4 | C3 | 121.4° | 120.0° |
| N4 | C5 | O6 | 121.8° | 120.0° |
| C5 | N4 | H14 | 119.3° | 120.1° |
| N4 | C3 | C1 | 114.9° | 109.5° |
| N4 | C3 | C13 | 115.4° | 109.5° |
| N4 | C3 | H3 | 107.1° | 109.4° |
| C3 | N4 | H14 | 119.3° | 119.9° |
| C15 | N14 | C13 | 118.4° | 121.0° |
| C15 | N14 | H4 | 107.2° | 119.5° |
| C1 | C3 | C13 | 106.3° | 109.5° |
| C1 | C3 | H3 | 106.3° | 109.5° |
| C3 | C1 | OXY | 93.5° | 120.0° |
| C2 | S19 | C13 | 99.4° | 101.3° |
| S19 | C2 | H1 | 105.3° | 109.5° |
| S19 | C2 | H2 | 105.3° | 109.5° |
| O25 | N22 | O24 | 118.3° | 120.0° |
| C3 | C13 | N14 | 112.3° | 109.9° |
| C3 | C13 | S19 | 119.8° | 109.9° |
| C13 | C3 | H3 | 106.2° | 109.5° |
| C3 | C13 | H10 | 104.1° | 109.9° |
| N14 | C13 | S19 | 111.8° | 107.3° |
| N14 | C13 | H10 | 104.7° | 110.0° |
| C13 | N14 | H4 | 107.2° | 119.5° |
| S19 | C13 | H10 | 102.2° | 109.9° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| C1 | OXY | HXY | 90.0° | 116.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | N23 | O27 | C19 | 179.3° | 180.0° |
| O26 | N23 | C19 | C18 | 0.2° | 180.0° |
| O26 | N23 | C19 | C20 | 179.1° | 0.0° |
| O27 | N23 | C19 | C18 | 179.1° | 0.0° |
| O27 | N23 | C19 | C20 | 1.5° | 180.0° |
| N23 | C19 | C18 | C20 | 179.3° | 180.0° |
| N23 | C19 | C18 | C17 | 179.9° | 180.0° |
| N23 | C19 | C20 | C21 | 179.0° | 180.0° |
| N23 | C19 | C18 | H22 | 0.1° | 0.0° |
| N23 | C19 | C20 | H23 | 1.0° | 0.0° |
| C19 | C18 | C17 | H22 | 180.0° | 180.0° |
| C19 | C18 | C17 | C14 | 0.6° | 0.0° |
| C18 | C19 | C20 | C21 | 0.3° | 0.0° |
| C19 | C18 | C17 | H12 | 179.4° | 180.0° |
| C18 | C19 | C20 | H23 | 179.7° | 180.0° |
| C17 | C18 | C19 | C20 | 0.8° | 0.0° |
| C18 | C17 | C14 | H12 | 180.0° | 180.0° |
| C18 | C17 | C14 | C21 | 0.9° | 0.0° |
| C18 | C17 | C14 | C12 | 179.3° | 179.7° |
| C19 | C20 | C21 | H23 | 180.0° | 180.0° |
| C19 | C20 | C21 | C14 | 1.7° | 0.0° |
| C19 | C20 | C21 | N22 | 178.1° | 179.7° |
| C20 | C19 | C18 | H22 | 179.2° | 180.0° |
| C17 | C14 | C21 | C20 | 1.9° | 0.0° |
| C17 | C14 | C21 | C12 | 179.8° | 179.7° |
| C17 | C14 | C12 | C6 | 0.0° | 4.4° |
| C17 | C14 | C21 | N22 | 178.1° | 179.7° |
| C17 | C14 | C12 | H20 | 180.0° | 175.6° |
| C14 | C17 | C18 | H22 | 179.4° | 180.0° |
| S12 | C11 | C10 | H9 | 180.0° | 179.7° |
| C11 | S12 | C8 | C7 | 178.5° | 180.0° |
| C11 | S12 | C8 | C9 | 0.8° | 0.3° |
| S12 | C11 | C10 | C9 | 0.9° | 0.3° |
| S12 | C11 | C10 | H16 | 179.1° | 180.0° |
| C8 | S12 | C11 | C10 | 1.0° | 0.3° |
| S12 | C8 | C7 | C9 | 179.1° | 179.7° |
| S12 | C8 | C7 | C5 | 120.4° | 90.3° |
| S12 | C8 | C9 | C10 | 0.4° | 0.2° |
| S12 | C8 | C7 | H7 | 1.2° | 29.7° |
| S12 | C8 | C7 | H8 | 120.3° | 149.7° |
| C8 | S12 | C11 | H9 | 179.0° | 179.9° |
| S12 | C8 | C9 | H15 | 179.6° | 179.7° |
| C11 | C10 | C9 | C8 | 0.4° | 0.1° |
| C11 | C10 | C9 | H16 | 180.0° | 179.7° |
| C11 | C10 | C9 | H15 | 179.6° | 180.0° |
| C20 | C21 | C14 | N22 | 176.1° | 179.8° |
| C20 | C21 | C14 | C12 | 178.2° | 179.7° |
| C20 | C21 | N22 | O25 | 46.2° | 141.0° |
| C20 | C21 | N22 | O24 | 133.9° | 39.1° |
| C21 | C14 | C12 | C6 | 179.9° | 175.3° |
| C14 | C21 | N22 | O25 | 129.9° | 39.3° |
| C14 | C21 | N22 | O24 | 50.0° | 140.7° |
| C21 | C14 | C17 | H12 | 179.2° | 180.0° |
| C21 | C14 | C12 | H20 | 0.1° | 4.6° |
| C14 | C21 | C20 | H23 | 178.4° | 180.0° |
| C14 | C12 | C6 | H20 | 180.0° | 180.0° |
| C14 | C12 | C6 | C4 | 179.6° | 180.0° |
| C12 | C14 | C21 | N22 | 2.1° | 0.0° |
| C14 | C12 | C6 | H5 | 0.4° | 0.0° |
| C12 | C14 | C17 | H12 | 0.7° | 0.2° |
| C8 | C7 | C5 | H7 | 119.3° | 120.0° |
| C8 | C7 | C5 | H8 | 119.3° | 120.0° |
| C7 | C8 | C9 | C10 | 178.7° | 179.9° |
| C8 | C7 | C5 | N4 | 91.8° | 180.0° |
| C8 | C7 | C5 | O6 | 87.0° | 0.0° |
| C8 | C7 | H7 | H8 | 122.1° | 120.0° |
| C7 | C8 | C9 | H15 | 1.3° | 0.0° |
| C9 | C8 | C7 | C5 | 58.7° | 90.0° |
| C8 | C9 | C10 | H15 | 180.0° | 179.9° |
| C9 | C8 | C7 | H7 | 177.9° | 150.0° |
| C9 | C8 | C7 | H8 | 60.6° | 30.0° |
| C8 | C9 | C10 | H16 | 179.6° | 179.8° |
| C12 | C6 | C4 | H5 | 180.0° | 179.9° |
| C12 | C6 | C4 | C15 | 112.9° | 175.0° |
| C12 | C6 | C4 | C2 | 67.6° | 5.1° |
| C6 | C4 | C15 | C2 | 179.5° | 179.9° |
| C6 | C4 | C15 | C16 | 36.2° | 1.4° |
| C6 | C4 | C15 | N14 | 168.2° | 178.7° |
| C6 | C4 | C2 | S19 | 162.2° | 158.4° |
| C6 | C4 | C2 | H1 | 75.6° | 38.4° |
| C6 | C4 | C2 | H2 | 40.0° | 81.6° |
| C4 | C6 | C12 | H20 | 0.4° | 0.1° |
| C7 | C5 | N4 | O6 | 178.8° | 180.0° |
| C7 | C5 | N4 | C3 | 170.8° | 180.0° |
| C5 | C7 | H7 | H8 | 122.1° | 120.0° |
| C7 | C5 | N4 | H14 | 9.2° | 0.0° |
| O17 | C16 | C15 | C4 | 41.6° | 89.4° |
| O17 | C16 | C15 | O18 | 178.5° | 180.0° |
| O17 | C16 | C15 | N14 | 176.4° | 90.5° |
| O17 | C16 | O18 | H19 | 0.0° | 0.0° |
| C9 | C10 | C11 | H9 | 179.1° | 180.0° |
| C21 | N22 | O25 | O24 | 179.9° | 179.9° |
| N22 | C21 | C20 | H23 | 1.9° | 0.3° |
| O2 | C1 | C3 | N4 | 13.9° | 0.0° |
| O2 | C1 | C3 | OXY | 17.6° | 180.0° |
| O2 | C1 | C3 | C13 | 115.1° | 120.0° |
| O2 | C1 | C3 | H3 | 132.1° | 120.0° |
| O2 | C1 | OXY | HXY | 90.0° | 0.0° |
| C4 | C15 | C16 | N14 | 134.8° | 180.0° |
| C4 | C15 | C16 | O18 | 139.9° | 90.6° |
| C15 | C4 | C2 | S19 | 18.3° | 21.5° |
| C4 | C15 | N14 | C13 | 33.7° | 15.3° |
| C15 | C4 | C2 | H1 | 103.9° | 141.5° |
| C15 | C4 | C2 | H2 | 140.4° | 98.5° |
| C15 | C4 | C6 | H5 | 67.1° | 4.9° |
| C4 | C15 | N14 | H4 | 87.5° | 164.7° |
| C2 | C4 | C15 | C16 | 144.3° | 178.7° |
| C2 | C4 | C15 | N14 | 12.3° | 1.2° |
| C4 | C2 | S19 | H1 | 122.2° | 120.1° |
| C4 | C2 | S19 | H2 | 122.2° | 120.0° |
| C4 | C2 | S19 | C13 | 34.6° | 45.4° |
| C4 | C2 | H1 | H2 | 112.7° | 120.0° |
| C2 | C4 | C6 | H5 | 112.4° | 175.0° |
| C16 | C15 | N14 | C13 | 170.5° | 164.6° |
| C15 | C16 | O18 | H19 | 178.5° | 180.0° |
| C16 | C15 | N14 | H4 | 49.2° | 15.4° |
| O18 | C16 | C15 | N14 | 5.1° | 89.5° |
| C5 | N4 | C3 | H14 | 180.0° | 180.0° |
| C5 | N4 | C3 | C1 | 139.3° | 84.9° |
| C5 | N4 | C3 | C13 | 96.4° | 155.0° |
| C5 | N4 | C3 | H3 | 21.6° | 35.0° |
| N4 | C5 | C7 | H7 | 27.4° | 60.0° |
| N4 | C5 | C7 | H8 | 148.9° | 60.0° |
| C3 | N4 | C5 | O6 | 10.3° | 0.0° |
| N4 | C3 | C1 | C13 | 129.0° | 120.1° |
| N4 | C3 | C1 | H3 | 118.3° | 120.0° |
| N4 | C3 | C13 | H3 | 118.5° | 120.0° |
| N4 | C3 | C13 | N14 | 98.5° | 177.8° |
| N4 | C3 | C13 | S19 | 35.6° | 60.0° |
| N4 | C3 | C13 | H10 | 148.8° | 61.0° |
| N4 | C3 | C1 | OXY | 31.5° | 180.0° |
| C15 | N14 | C13 | C3 | 81.9° | 164.7° |
| C15 | N14 | C13 | H4 | 121.2° | 180.0° |
| C15 | N14 | C13 | S19 | 55.9° | 45.3° |
| C15 | N14 | C13 | H10 | 165.8° | 74.2° |
| O6 | C5 | C7 | H7 | 153.7° | 120.0° |
| O6 | C5 | C7 | H8 | 32.2° | 120.0° |
| O6 | C5 | N4 | H14 | 169.7° | 180.0° |
| C1 | C3 | C13 | H3 | 112.9° | 120.0° |
| C1 | C3 | C13 | N14 | 30.1° | 57.8° |
| C1 | C3 | C13 | S19 | 164.2° | 60.0° |
| C1 | C3 | C13 | H10 | 82.6° | 179.0° |
| C1 | C3 | N4 | H14 | 40.7° | 95.0° |
| C3 | C1 | OXY | HXY | 90.0° | 180.0° |
| C2 | S19 | C13 | C3 | 84.1° | 176.2° |
| C2 | S19 | C13 | N14 | 50.3° | 56.8° |
| S19 | C2 | H1 | H2 | 112.7° | 120.0° |
| C2 | S19 | C13 | H10 | 161.7° | 62.8° |
| C3 | C13 | N14 | S19 | 137.9° | 119.4° |
| C3 | C13 | N14 | H10 | 112.3° | 121.1° |
| C3 | C13 | S19 | H10 | 114.2° | 121.0° |
| C13 | C3 | N4 | H14 | 83.6° | 25.0° |
| C13 | C3 | C1 | OXY | 97.4° | 60.0° |
| C3 | C13 | N14 | H4 | 156.8° | 15.3° |
| N14 | C13 | S19 | H10 | 111.5° | 119.5° |
| N14 | C13 | C3 | H3 | 143.0° | 62.2° |
| C13 | S19 | C2 | H1 | 87.6° | 165.4° |
| C13 | S19 | C2 | H2 | 156.8° | 74.6° |
| S19 | C13 | C3 | H3 | 82.9° | 180.0° |
| S19 | C13 | N14 | H4 | 65.3° | 134.7° |
| H3 | C3 | C13 | H10 | 30.3° | 59.0° |
| H3 | C3 | N4 | H14 | 158.4° | 145.0° |
| H3 | C3 | C1 | OXY | 149.8° | 60.0° |
| H5 | C6 | C12 | H20 | 179.6° | 180.0° |
| H9 | C11 | C10 | H16 | 0.9° | 0.3° |
| H10 | C13 | N14 | H4 | 44.5° | 105.8° |
| H12 | C17 | C18 | H22 | 0.6° | 0.0° |
| H15 | C9 | C10 | H16 | 0.4° | 0.3° |
