LSF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| O2 | C15 | doub | 1.21Å | 1.23Å | |
| C13 | N2 | sing | 1.46Å | 1.47Å | |
| C13 | O1 | sing | 1.43Å | 1.44Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | N2 | sing | 1.35Å | 1.35Å | |
| C8 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O1 | sing | 1.36Å | 1.38Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.3° | 121.8° |
| N | C3 | C2 | 123.6° | 120.9° |
| N | C3 | H17 | 118.2° | 119.5° |
| N | C4 | C5 | 123.4° | 120.7° |
| N | C4 | H2 | 118.3° | 119.7° |
| C3 | C2 | C1 | 119.6° | 119.2° |
| C3 | C2 | H9 | 120.2° | 120.4° |
| C2 | C3 | H17 | 118.2° | 119.6° |
| C4 | C5 | C1 | 118.7° | 119.0° |
| C4 | C5 | N1 | 121.5° | 120.5° |
| C5 | C4 | H2 | 118.3° | 119.6° |
| C2 | C1 | C5 | 117.3° | 118.3° |
| C2 | C1 | C | 120.6° | 120.9° |
| C1 | C2 | H9 | 120.2° | 120.4° |
| C1 | C5 | N1 | 119.7° | 120.5° |
| C5 | C1 | C | 122.1° | 120.8° |
| C5 | N1 | C6 | 124.6° | 120.0° |
| C5 | N1 | H1 | 117.7° | 120.0° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| N1 | C6 | O | 123.2° | 120.0° |
| N1 | C6 | C7 | 114.6° | 120.0° |
| C6 | N1 | H1 | 117.7° | 120.0° |
| O | C6 | C7 | 122.2° | 120.0° |
| C6 | C7 | C8 | 112.3° | 109.5° |
| C6 | C7 | H3 | 108.8° | 109.5° |
| C6 | C7 | H4 | 108.8° | 109.5° |
| C9 | C10 | C11 | 120.2° | 120.1° |
| C10 | C9 | C8 | 120.9° | 120.1° |
| C9 | C10 | H5 | 119.9° | 119.9° |
| C10 | C9 | H11 | 119.5° | 119.9° |
| C10 | C11 | C12 | 119.0° | 119.9° |
| C11 | C10 | H5 | 119.9° | 120.0° |
| C10 | C11 | H8 | 120.5° | 120.1° |
| C9 | C8 | C7 | 120.9° | 120.0° |
| C9 | C8 | C16 | 118.8° | 120.0° |
| C8 | C9 | H11 | 119.6° | 119.9° |
| C13 | C14 | C15 | 84.9° | 82.5° |
| C14 | C13 | N2 | 87.3° | 90.6° |
| C14 | C13 | O1 | 105.9° | 113.0° |
| C14 | C13 | H6 | 114.1° | 113.0° |
| C13 | C14 | H12 | 115.2° | 114.4° |
| C13 | C14 | H13 | 115.2° | 114.4° |
| C14 | C15 | O2 | 135.5° | 131.9° |
| C14 | C15 | N2 | 92.6° | 96.3° |
| C15 | C14 | H12 | 115.3° | 114.3° |
| C15 | C14 | H13 | 115.2° | 114.4° |
| O2 | C15 | N2 | 131.9° | 131.8° |
| N2 | C13 | O1 | 115.0° | 113.0° |
| C13 | N2 | C15 | 93.7° | 90.7° |
| N2 | C13 | H6 | 115.1° | 113.1° |
| C13 | N2 | H7 | 133.1° | 134.7° |
| C13 | O1 | C12 | 111.6° | 117.0° |
| O1 | C13 | H6 | 115.7° | 112.4° |
| C7 | C8 | C16 | 120.1° | 120.0° |
| C8 | C7 | H3 | 108.7° | 109.4° |
| C8 | C7 | H4 | 108.8° | 109.5° |
| C11 | C12 | C16 | 121.0° | 119.9° |
| C11 | C12 | O1 | 123.2° | 120.1° |
| C12 | C11 | H8 | 120.5° | 120.0° |
| C15 | N2 | H7 | 133.1° | 134.6° |
| C8 | C16 | C12 | 120.0° | 120.0° |
| C8 | C16 | H10 | 120.0° | 120.0° |
| C16 | C12 | O1 | 115.5° | 120.1° |
| C12 | C16 | H10 | 120.0° | 120.0° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 113.5° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.5° | 109.4° |
| H15 | C | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H17 | 180.0° | 179.4° |
| C3 | N | C4 | C5 | 0.9° | 0.0° |
| N | C3 | C2 | C1 | 0.5° | 0.8° |
| C3 | N | C4 | H2 | 179.1° | 179.7° |
| N | C3 | C2 | H9 | 179.6° | 179.7° |
| C4 | N | C3 | C2 | 0.4° | 0.5° |
| N | C4 | C5 | H2 | 180.0° | 179.7° |
| N | C4 | C5 | C1 | 0.7° | 0.2° |
| N | C4 | C5 | N1 | 175.7° | 179.8° |
| C4 | N | C3 | H17 | 179.6° | 180.0° |
| C3 | C2 | C1 | H9 | 180.0° | 179.5° |
| C3 | C2 | C1 | C5 | 0.7° | 0.5° |
| C3 | C2 | C1 | C | 176.5° | 179.5° |
| C4 | C5 | C1 | C2 | 0.1° | 0.0° |
| C4 | C5 | C1 | N1 | 176.5° | 180.0° |
| C4 | C5 | C1 | C | 177.0° | 180.0° |
| C4 | C5 | N1 | C6 | 78.8° | 24.7° |
| C4 | C5 | N1 | H1 | 101.2° | 154.9° |
| C2 | C1 | C5 | C | 177.1° | 179.9° |
| C2 | C1 | C5 | N1 | 176.7° | 179.9° |
| C2 | C1 | C | H14 | 91.4° | 90.1° |
| C2 | C1 | C | H15 | 148.6° | 30.0° |
| C2 | C1 | C | H16 | 28.6° | 149.9° |
| C1 | C2 | C3 | H17 | 179.6° | 179.8° |
| C1 | C5 | N1 | C6 | 97.6° | 155.3° |
| C1 | C5 | N1 | H1 | 82.4° | 25.1° |
| C1 | C5 | C4 | H2 | 179.3° | 180.0° |
| C5 | C1 | C2 | H9 | 179.3° | 179.9° |
| C5 | C1 | C | H14 | 91.5° | 90.0° |
| C5 | C1 | C | H15 | 28.5° | 150.0° |
| C5 | C1 | C | H16 | 148.5° | 30.0° |
| N1 | C5 | C1 | C | 0.5° | 0.0° |
| C5 | N1 | C6 | H1 | 180.0° | 179.7° |
| C5 | N1 | C6 | O | 2.0° | 5.7° |
| C5 | N1 | C6 | C7 | 178.3° | 174.3° |
| N1 | C5 | C4 | H2 | 4.3° | 0.1° |
| C | C1 | C2 | H9 | 3.5° | 0.0° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H16 | 120.0° | 120.1° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| N1 | C6 | O | C7 | 179.8° | 179.9° |
| N1 | C6 | C7 | C8 | 155.2° | 180.0° |
| N1 | C6 | C7 | H3 | 84.4° | 60.1° |
| N1 | C6 | C7 | H4 | 34.7° | 59.9° |
| O | C6 | C7 | C8 | 25.0° | 0.1° |
| O | C6 | N1 | H1 | 178.1° | 174.6° |
| O | C6 | C7 | H3 | 95.4° | 120.0° |
| O | C6 | C7 | H4 | 145.5° | 120.0° |
| C6 | C7 | C8 | C9 | 103.1° | 90.3° |
| C6 | C7 | C8 | H3 | 120.4° | 120.0° |
| C6 | C7 | C8 | H4 | 120.4° | 120.1° |
| C6 | C7 | C8 | C16 | 71.6° | 89.9° |
| C7 | C6 | N1 | H1 | 1.7° | 5.3° |
| C6 | C7 | H3 | H4 | 118.7° | 120.0° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | H11 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 173.1° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.3° |
| C10 | C9 | C8 | C16 | 1.7° | 0.2° |
| C9 | C10 | C11 | H8 | 179.8° | 180.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C11 | C12 | H8 | 180.0° | 179.7° |
| C10 | C11 | C12 | C16 | 1.4° | 0.3° |
| C10 | C11 | C12 | O1 | 172.2° | 180.0° |
| C11 | C10 | C9 | H11 | 179.9° | 180.0° |
| C9 | C8 | C7 | C16 | 174.7° | 179.8° |
| C9 | C8 | C16 | C12 | 3.3° | 0.2° |
| C9 | C8 | C7 | H3 | 136.5° | 149.8° |
| C9 | C8 | C7 | H4 | 17.3° | 29.8° |
| C8 | C9 | C10 | H5 | 179.9° | 180.0° |
| C9 | C8 | C16 | H10 | 176.7° | 179.8° |
| C13 | C14 | C15 | H12 | 115.5° | 113.4° |
| C13 | C14 | C15 | H13 | 115.5° | 113.4° |
| C13 | C14 | C15 | O2 | 170.5° | 179.9° |
| C14 | C13 | N2 | O1 | 106.3° | 115.4° |
| C14 | C13 | N2 | H6 | 115.4° | 115.4° |
| C14 | C13 | O1 | H6 | 127.4° | 129.4° |
| C13 | C14 | C15 | N2 | 9.4° | 0.0° |
| C14 | C13 | O1 | C12 | 119.3° | 164.4° |
| C14 | C13 | N2 | H7 | 170.3° | 180.0° |
| C13 | C14 | H12 | H13 | 131.8° | 133.7° |
| C14 | C15 | O2 | N2 | 179.9° | 179.9° |
| C15 | C14 | C13 | O1 | 123.8° | 115.4° |
| C15 | C14 | C13 | H6 | 107.8° | 115.5° |
| C14 | C15 | N2 | H7 | 170.2° | 180.0° |
| C15 | C14 | H12 | H13 | 131.7° | 133.6° |
| O2 | C15 | N2 | C13 | 170.2° | 179.9° |
| O2 | C15 | N2 | H7 | 9.8° | 0.1° |
| O2 | C15 | C14 | H12 | 74.0° | 66.7° |
| O2 | C15 | C14 | H13 | 55.0° | 66.5° |
| N2 | C13 | O1 | H6 | 138.1° | 129.5° |
| C13 | N2 | C15 | H7 | 180.0° | 180.0° |
| N2 | C13 | O1 | C12 | 146.2° | 94.5° |
| N2 | C13 | C14 | H12 | 106.9° | 113.3° |
| N2 | C13 | C14 | H13 | 124.1° | 113.4° |
| C13 | O1 | C12 | C11 | 89.9° | 0.0° |
| O1 | C13 | N2 | C15 | 116.0° | 115.4° |
| C13 | O1 | C12 | C16 | 84.0° | 179.7° |
| O1 | C13 | N2 | H7 | 64.0° | 64.5° |
| O1 | C13 | C14 | H12 | 8.3° | 2.1° |
| O1 | C13 | C14 | H13 | 120.7° | 131.2° |
| C7 | C8 | C16 | C12 | 171.5° | 180.0° |
| C8 | C7 | H3 | H4 | 118.7° | 120.0° |
| C7 | C8 | C16 | H10 | 8.5° | 0.0° |
| C7 | C8 | C9 | H11 | 7.0° | 0.1° |
| C11 | C12 | C16 | C8 | 3.3° | 0.0° |
| C11 | C12 | C16 | O1 | 174.1° | 179.7° |
| C12 | C11 | C10 | H5 | 179.8° | 179.7° |
| C11 | C12 | C16 | H10 | 176.7° | 179.9° |
| C15 | N2 | C13 | H6 | 105.7° | 115.4° |
| N2 | C15 | C14 | H12 | 106.1° | 113.4° |
| N2 | C15 | C14 | H13 | 124.9° | 113.4° |
| C8 | C16 | C12 | H10 | 180.0° | 180.0° |
| C8 | C16 | C12 | O1 | 170.8° | 179.7° |
| C16 | C8 | C7 | H3 | 48.9° | 30.0° |
| C16 | C8 | C7 | H4 | 168.0° | 150.0° |
| C16 | C8 | C9 | H11 | 178.3° | 179.7° |
| C16 | C12 | C11 | H8 | 178.5° | 180.0° |
| C12 | O1 | C13 | H6 | 8.1° | 35.0° |
| O1 | C12 | C11 | H8 | 7.9° | 0.3° |
| O1 | C12 | C16 | H10 | 9.2° | 0.2° |
| H5 | C10 | C11 | H8 | 0.2° | 0.0° |
| H5 | C10 | C9 | H11 | 0.1° | 0.0° |
| H6 | C13 | N2 | H7 | 74.3° | 64.6° |
| H6 | C13 | C14 | H12 | 136.7° | 131.2° |
| H6 | C13 | C14 | H13 | 7.7° | 2.1° |
| H9 | C2 | C3 | H17 | 0.4° | 0.3° |
| H14 | C | H15 | H16 | 120.0° | 119.9° |
