NFP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.31Å | 1.54Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | S1 | sing | 1.76Å | 1.84Å | |
| C2 | C3 | sing | 1.51Å | 1.57Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 1.01Å | 1.00Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | S1 | sing | 1.76Å | 1.77Å | |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| S1 | O1 | doub | 1.42Å | 1.60Å | |
| S1 | O2 | doub | 1.42Å | 1.58Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| N1 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 126.5° | 120.0° |
| C2 | C1 | S1 | 107.0° | 120.0° |
| C1 | C2 | C3 | 114.4° | 120.0° |
| C1 | C2 | H3 | 122.8° | 120.0° |
| H1 | C1 | S1 | 126.5° | 120.0° |
| C1 | S1 | C15 | 101.8° | 107.2° |
| C1 | S1 | O1 | 121.2° | 106.4° |
| C1 | S1 | O2 | 111.5° | 106.4° |
| C3 | C2 | H3 | 122.8° | 120.0° |
| C2 | C3 | N1 | 112.5° | 109.5° |
| C2 | C3 | C4 | 112.9° | 109.4° |
| C2 | C3 | H5 | 105.0° | 109.5° |
| N1 | C3 | C4 | 110.0° | 109.5° |
| N1 | C3 | H5 | 108.2° | 109.5° |
| C3 | N1 | H6 | 109.5° | 111.0° |
| C3 | N1 | H21 | 109.5° | 111.0° |
| C4 | C3 | H5 | 107.8° | 109.5° |
| C3 | C4 | C5 | 110.4° | 109.4° |
| C3 | C4 | H7 | 109.2° | 109.4° |
| C3 | C4 | H8 | 109.2° | 109.4° |
| H6 | N1 | H21 | 109.5° | 110.9° |
| C5 | C4 | H7 | 109.2° | 109.5° |
| C5 | C4 | H8 | 109.2° | 109.5° |
| C4 | C5 | C6 | 115.2° | 109.5° |
| C4 | C5 | H9 | 107.6° | 109.5° |
| C4 | C5 | H10 | 107.6° | 109.5° |
| H7 | C4 | H8 | 109.8° | 109.5° |
| C6 | C5 | H9 | 107.6° | 109.4° |
| C6 | C5 | H10 | 107.6° | 109.4° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C5 | C6 | C11 | 120.4° | 120.0° |
| H9 | C5 | H10 | 111.3° | 109.5° |
| C7 | C6 | C11 | 119.6° | 120.0° |
| C6 | C7 | C8 | 120.1° | 119.9° |
| C6 | C7 | H11 | 120.0° | 120.0° |
| C6 | C11 | C10 | 120.1° | 120.0° |
| C6 | C11 | H15 | 119.9° | 120.0° |
| C8 | C7 | H11 | 120.0° | 120.0° |
| C7 | C8 | C9 | 119.9° | 120.0° |
| C7 | C8 | H12 | 120.0° | 120.0° |
| C9 | C8 | H12 | 120.0° | 120.0° |
| C8 | C9 | C10 | 120.3° | 120.0° |
| C8 | C9 | H13 | 119.8° | 120.0° |
| C10 | C9 | H13 | 119.8° | 120.0° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C9 | C10 | H14 | 120.0° | 120.0° |
| C11 | C10 | H14 | 120.0° | 120.0° |
| C10 | C11 | H15 | 120.0° | 120.0° |
| C13 | C12 | C17 | 120.1° | 120.0° |
| C13 | C12 | H16 | 119.9° | 120.0° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C12 | C13 | H17 | 120.0° | 120.0° |
| C17 | C12 | H16 | 119.9° | 120.0° |
| C12 | C17 | C16 | 120.1° | 120.0° |
| C12 | C17 | H20 | 120.0° | 120.0° |
| C14 | C13 | H17 | 119.9° | 120.0° |
| C13 | C14 | C15 | 121.1° | 120.0° |
| C13 | C14 | H18 | 119.4° | 120.1° |
| C15 | C14 | H18 | 119.4° | 120.0° |
| C14 | C15 | S1 | 121.2° | 120.0° |
| C14 | C15 | C16 | 117.3° | 120.0° |
| S1 | C15 | C16 | 119.8° | 120.0° |
| C15 | S1 | O1 | 108.1° | 106.4° |
| C15 | S1 | O2 | 104.8° | 106.4° |
| C15 | C16 | C17 | 121.2° | 120.0° |
| C15 | C16 | H19 | 119.4° | 120.0° |
| O1 | S1 | O2 | 108.1° | 123.2° |
| C17 | C16 | H19 | 119.4° | 120.0° |
| C16 | C17 | H20 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | S1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | N1 | 69.1° | 5.0° |
| C1 | C2 | C3 | C4 | 56.2° | 125.0° |
| C1 | C2 | C3 | H5 | 173.4° | 115.0° |
| C2 | C1 | S1 | C15 | 153.2° | 115.0° |
| C2 | C1 | S1 | O1 | 87.0° | 131.4° |
| C2 | C1 | S1 | O2 | 41.9° | 1.5° |
| H1 | C1 | C2 | C3 | 72.3° | 0.0° |
| H1 | C1 | C2 | H3 | 107.6° | 179.9° |
| H1 | C1 | S1 | C15 | 26.8° | 64.8° |
| H1 | C1 | S1 | O1 | 93.0° | 48.8° |
| H1 | C1 | S1 | O2 | 138.1° | 178.3° |
| S1 | C1 | C2 | C3 | 107.7° | 179.8° |
| S1 | C1 | C2 | H3 | 72.4° | 0.3° |
| C1 | S1 | C15 | C14 | 175.2° | 90.0° |
| C1 | S1 | C15 | O1 | 128.7° | 113.6° |
| C1 | S1 | C15 | O2 | 116.2° | 113.5° |
| C1 | S1 | C15 | C16 | 19.9° | 89.9° |
| C1 | S1 | O1 | O2 | 130.4° | 123.0° |
| C2 | C3 | N1 | C4 | 126.8° | 120.0° |
| C2 | C3 | N1 | H5 | 115.6° | 120.0° |
| C2 | C3 | C4 | H5 | 115.6° | 120.0° |
| C2 | C3 | N1 | H6 | 180.0° | 60.0° |
| C2 | C3 | C4 | C5 | 175.1° | 175.0° |
| C2 | C3 | C4 | H7 | 64.9° | 65.0° |
| C2 | C3 | C4 | H8 | 55.1° | 55.0° |
| C2 | C3 | N1 | H21 | 60.0° | 176.1° |
| H3 | C2 | C3 | N1 | 110.9° | 175.0° |
| H3 | C2 | C3 | C4 | 123.9° | 55.1° |
| H3 | C2 | C3 | H5 | 6.6° | 65.0° |
| N1 | C3 | C4 | H5 | 117.8° | 120.0° |
| C3 | N1 | H6 | H21 | 120.0° | 123.9° |
| N1 | C3 | C4 | C5 | 58.3° | 65.0° |
| N1 | C3 | C4 | H7 | 61.7° | 55.0° |
| N1 | C3 | C4 | H8 | 178.3° | 175.0° |
| C4 | C3 | N1 | H6 | 53.1° | 59.9° |
| C3 | C4 | C5 | H7 | 120.0° | 119.9° |
| C3 | C4 | C5 | H8 | 120.0° | 120.0° |
| C3 | C4 | H7 | H8 | 119.6° | 120.0° |
| C3 | C4 | C5 | C6 | 178.8° | 180.0° |
| C3 | C4 | C5 | H9 | 58.8° | 60.0° |
| C3 | C4 | C5 | H10 | 61.2° | 60.0° |
| C4 | C3 | N1 | H21 | 173.2° | 63.9° |
| H5 | C3 | N1 | H6 | 64.4° | 179.9° |
| H5 | C3 | C4 | C5 | 59.5° | 55.0° |
| H5 | C3 | C4 | H7 | 179.5° | 175.0° |
| H5 | C3 | C4 | H8 | 60.5° | 65.0° |
| H5 | C3 | N1 | H21 | 55.6° | 56.1° |
| C5 | C4 | H7 | H8 | 119.6° | 120.1° |
| C4 | C5 | C6 | H9 | 120.0° | 120.0° |
| C4 | C5 | C6 | H10 | 120.0° | 120.0° |
| C4 | C5 | H9 | H10 | 117.6° | 120.1° |
| C4 | C5 | C6 | C7 | 96.8° | 90.0° |
| C4 | C5 | C6 | C11 | 83.6° | 90.3° |
| H7 | C4 | C5 | C6 | 61.2° | 60.0° |
| H7 | C4 | C5 | H9 | 178.8° | 180.0° |
| H7 | C4 | C5 | H10 | 58.8° | 60.0° |
| H8 | C4 | C5 | C6 | 58.8° | 60.1° |
| H8 | C4 | C5 | H9 | 61.2° | 59.9° |
| H8 | C4 | C5 | H10 | 178.8° | 179.9° |
| C6 | C5 | H9 | H10 | 117.6° | 119.9° |
| C5 | C6 | C7 | C11 | 179.6° | 179.8° |
| C5 | C6 | C7 | C8 | 179.6° | 180.0° |
| C5 | C6 | C7 | H11 | 0.4° | 0.0° |
| C5 | C6 | C11 | C10 | 179.5° | 179.8° |
| C5 | C6 | C11 | H15 | 0.4° | 0.1° |
| H9 | C5 | C6 | C7 | 143.2° | 30.0° |
| H9 | C5 | C6 | C11 | 36.4° | 149.7° |
| H10 | C5 | C6 | C7 | 23.2° | 150.0° |
| H10 | C5 | C6 | C11 | 156.4° | 29.8° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C8 | H12 | 180.0° | 180.0° |
| C7 | C6 | C11 | C10 | 0.0° | 0.4° |
| C7 | C6 | C11 | H15 | 180.0° | 179.7° |
| C11 | C6 | C7 | C8 | 0.0° | 0.2° |
| C11 | C6 | C7 | H11 | 179.9° | 179.8° |
| C6 | C11 | C10 | C9 | 0.1° | 0.4° |
| C6 | C11 | C10 | H15 | 180.0° | 179.9° |
| C6 | C11 | C10 | H14 | 179.9° | 179.8° |
| C7 | C8 | C9 | H12 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H13 | 180.0° | 179.9° |
| H11 | C7 | C8 | C9 | 179.9° | 180.0° |
| H11 | C7 | C8 | H12 | 0.0° | 0.0° |
| C8 | C9 | C10 | H13 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.2° |
| C8 | C9 | C10 | H14 | 179.9° | 180.0° |
| H12 | C8 | C9 | C10 | 180.0° | 180.0° |
| H12 | C8 | C9 | H13 | 0.0° | 0.1° |
| C9 | C10 | C11 | H14 | 180.0° | 179.8° |
| C9 | C10 | C11 | H15 | 179.9° | 179.7° |
| H13 | C9 | C10 | C11 | 179.9° | 179.9° |
| H13 | C9 | C10 | H14 | 0.1° | 0.1° |
| H14 | C10 | C11 | H15 | 0.1° | 0.1° |
| C13 | C12 | C17 | H16 | 180.0° | 179.7° |
| C12 | C13 | C14 | H17 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.7° | 0.0° |
| C12 | C13 | C14 | H18 | 179.3° | 180.0° |
| C13 | C12 | C17 | C16 | 0.4° | 0.0° |
| C13 | C12 | C17 | H20 | 179.6° | 180.0° |
| C17 | C12 | C13 | C14 | 0.1° | 0.0° |
| C17 | C12 | C13 | H17 | 179.9° | 179.9° |
| C12 | C17 | C16 | C15 | 0.4° | 0.0° |
| C12 | C17 | C16 | H20 | 180.0° | 180.0° |
| C12 | C17 | C16 | H19 | 179.6° | 180.0° |
| H16 | C12 | C13 | C14 | 179.9° | 179.8° |
| H16 | C12 | C13 | H17 | 0.1° | 0.3° |
| H16 | C12 | C17 | C16 | 179.6° | 179.7° |
| H16 | C12 | C17 | H20 | 0.4° | 0.3° |
| C13 | C14 | C15 | H18 | 180.0° | 180.0° |
| C13 | C14 | C15 | S1 | 165.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| H17 | C13 | C14 | C15 | 179.4° | 179.9° |
| H17 | C13 | C14 | H18 | 0.6° | 0.1° |
| C14 | C15 | S1 | C16 | 164.9° | 180.0° |
| C14 | C15 | S1 | O1 | 56.2° | 23.6° |
| C14 | C15 | S1 | O2 | 58.9° | 156.5° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H19 | 179.9° | 180.0° |
| H18 | C14 | C15 | S1 | 14.1° | 0.0° |
| H18 | C14 | C15 | C16 | 179.4° | 180.0° |
| C15 | S1 | O1 | O2 | 112.9° | 122.9° |
| S1 | C15 | C16 | C17 | 165.6° | 180.0° |
| S1 | C15 | C16 | H19 | 14.4° | 0.0° |
| C16 | C15 | S1 | O1 | 108.7° | 156.5° |
| C16 | C15 | S1 | O2 | 136.2° | 23.6° |
| C15 | C16 | C17 | H19 | 180.0° | 180.0° |
| C15 | C16 | C17 | H20 | 179.6° | 179.9° |
| H19 | C16 | C17 | H20 | 0.4° | 0.0° |
