LLG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O6 | sing | 1.45Å | 1.43Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | C15 | sing | 1.51Å | 1.54Å | |
| C7 | O6 | sing | 1.34Å | 1.35Å | |
| C7 | O8 | doub | 1.21Å | 1.22Å | |
| C10 | C9 | doub | 1.36Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.48Å | Aromatic |
| C13 | C18 | doub | 1.40Å | 1.48Å | Aromatic |
| C13 | C14 | sing | 1.42Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.49Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.49Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.48Å | Aromatic |
| C17 | C18 | sing | 1.36Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.41Å | 1.48Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| N1 | HN1A | sing | 1.01Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C5 | C4 | 103.2° | 109.5° |
| C5 | N1 | HN1 | 109.5° | 111.0° |
| C5 | N1 | HN1A | 109.5° | 111.0° |
| N1 | C5 | H5 | 111.6° | 109.5° |
| N1 | C5 | H5A | 112.9° | 109.4° |
| C5 | C4 | O6 | 103.4° | 109.5° |
| C5 | C4 | H4 | 111.5° | 109.5° |
| C5 | C4 | H4A | 112.8° | 109.5° |
| C4 | C5 | H5 | 111.6° | 109.5° |
| C4 | C5 | H5A | 112.9° | 109.5° |
| C4 | O6 | C7 | 119.9° | 117.1° |
| O6 | C4 | H4 | 111.5° | 109.4° |
| O6 | C4 | H4A | 112.8° | 109.5° |
| C7 | C6 | C15 | 111.9° | 109.5° |
| C6 | C7 | O6 | 123.0° | 120.0° |
| C6 | C7 | O8 | 118.6° | 120.0° |
| C7 | C6 | H6 | 108.7° | 109.5° |
| C7 | C6 | H6A | 108.1° | 109.5° |
| C6 | C15 | C16 | 121.5° | 120.2° |
| C6 | C15 | C14 | 118.0° | 120.2° |
| C15 | C6 | H6 | 108.7° | 109.5° |
| C15 | C6 | H6A | 108.1° | 109.4° |
| O6 | C7 | O8 | 118.4° | 119.9° |
| C9 | C10 | C11 | 119.0° | 121.0° |
| C10 | C9 | C14 | 120.7° | 119.6° |
| C9 | C10 | H10 | 120.5° | 119.5° |
| C10 | C9 | H9 | 119.7° | 120.2° |
| C10 | C11 | C12 | 121.1° | 121.0° |
| C11 | C10 | H10 | 120.5° | 119.5° |
| C10 | C11 | H11 | 119.5° | 119.5° |
| C18 | C13 | C14 | 120.9° | 119.4° |
| C18 | C13 | C12 | 119.4° | 121.3° |
| C13 | C18 | C17 | 120.0° | 119.7° |
| C13 | C18 | H18 | 120.0° | 120.2° |
| C14 | C13 | C12 | 119.6° | 119.3° |
| C13 | C14 | C15 | 118.4° | 119.4° |
| C13 | C14 | C9 | 119.5° | 119.4° |
| C13 | C12 | C11 | 119.8° | 119.7° |
| C13 | C12 | H12 | 120.1° | 120.2° |
| C16 | C15 | C14 | 119.4° | 119.6° |
| C15 | C16 | C17 | 120.7° | 121.0° |
| C15 | C16 | H16 | 119.7° | 119.5° |
| C15 | C14 | C9 | 121.1° | 121.3° |
| C16 | C17 | C18 | 119.9° | 121.0° |
| C16 | C17 | H17 | 120.1° | 119.5° |
| C17 | C16 | H16 | 119.6° | 119.5° |
| C18 | C17 | H17 | 120.0° | 119.5° |
| C17 | C18 | H18 | 120.0° | 120.2° |
| C14 | C9 | H9 | 119.7° | 120.2° |
| C12 | C11 | H11 | 119.5° | 119.5° |
| C11 | C12 | H12 | 120.1° | 120.2° |
| HN1 | N1 | HN1A | 109.4° | 111.0° |
| H4 | C4 | H4A | 104.9° | 109.5° |
| H5 | C5 | H5A | 104.8° | 109.5° |
| H6 | C6 | H6A | 111.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C5 | C4 | H5 | 120.0° | 120.0° |
| N1 | C5 | C4 | H5A | 122.3° | 120.0° |
| N1 | C5 | C4 | O6 | 77.9° | 65.1° |
| C5 | N1 | HN1 | HN1A | 120.0° | 123.9° |
| N1 | C5 | C4 | H4 | 162.1° | 175.0° |
| N1 | C5 | C4 | H4A | 44.3° | 55.0° |
| N1 | C5 | H5 | H5A | 122.5° | 120.0° |
| C5 | C4 | O6 | H4 | 120.0° | 120.0° |
| C5 | C4 | O6 | H4A | 122.2° | 120.0° |
| C5 | C4 | O6 | C7 | 119.0° | 180.0° |
| C4 | C5 | N1 | HN1 | 93.7° | 180.0° |
| C4 | C5 | N1 | HN1A | 26.3° | 56.1° |
| C5 | C4 | H4 | H4A | 122.5° | 120.0° |
| C4 | C5 | H5 | H5A | 122.5° | 120.0° |
| C4 | O6 | C7 | C6 | 178.0° | 180.0° |
| C4 | O6 | C7 | O8 | 2.1° | 0.0° |
| O6 | C4 | H4 | H4A | 122.5° | 120.0° |
| O6 | C4 | C5 | H5 | 42.1° | 55.0° |
| O6 | C4 | C5 | H5A | 159.8° | 175.0° |
| C7 | C6 | C15 | H6 | 120.0° | 120.0° |
| C7 | C6 | C15 | H6A | 119.0° | 120.0° |
| C6 | C7 | O6 | O8 | 179.9° | 180.0° |
| C7 | C6 | C15 | C16 | 106.7° | 95.0° |
| C7 | C6 | C15 | C14 | 61.1° | 85.0° |
| C7 | C6 | H6 | H6A | 119.0° | 120.0° |
| C15 | C6 | C7 | O6 | 162.1° | 180.0° |
| C15 | C6 | C7 | O8 | 17.8° | 0.0° |
| C6 | C15 | C14 | C13 | 179.5° | 180.0° |
| C6 | C15 | C16 | C14 | 167.7° | 180.0° |
| C6 | C15 | C16 | C17 | 175.3° | 180.0° |
| C6 | C15 | C14 | C9 | 12.5° | 0.1° |
| C15 | C6 | H6 | H6A | 119.0° | 120.0° |
| C6 | C15 | C16 | H16 | 4.7° | 0.0° |
| C7 | O6 | C4 | H4 | 1.0° | 60.0° |
| C7 | O6 | C4 | H4A | 118.8° | 60.0° |
| O6 | C7 | C6 | H6 | 42.1° | 60.0° |
| O6 | C7 | C6 | H6A | 78.9° | 60.1° |
| O8 | C7 | C6 | H6 | 137.7° | 120.0° |
| O8 | C7 | C6 | H6A | 101.2° | 120.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C10 | C9 | C14 | C13 | 6.7° | 0.0° |
| C10 | C9 | C14 | C15 | 174.6° | 180.0° |
| C10 | C9 | C14 | H9 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C10 | C9 | C14 | 3.1° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C10 | C9 | H9 | 176.9° | 180.0° |
| C10 | C11 | C12 | H12 | 179.6° | 180.0° |
| C18 | C13 | C14 | C12 | 176.9° | 180.0° |
| C18 | C13 | C14 | C15 | 7.8° | 0.0° |
| C13 | C18 | C17 | C16 | 3.4° | 0.0° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C18 | C13 | C14 | C9 | 176.1° | 180.0° |
| C18 | C13 | C12 | C11 | 179.0° | 180.0° |
| C13 | C18 | C17 | H17 | 176.6° | 180.0° |
| C18 | C13 | C12 | H12 | 1.0° | 0.0° |
| C13 | C14 | C15 | C16 | 11.3° | 0.0° |
| C13 | C14 | C15 | C9 | 168.0° | 179.9° |
| C14 | C13 | C18 | C17 | 0.6° | 0.0° |
| C14 | C13 | C12 | C11 | 4.1° | 0.0° |
| C14 | C13 | C18 | H18 | 179.5° | 180.0° |
| C13 | C14 | C9 | H9 | 173.2° | 180.0° |
| C14 | C13 | C12 | H12 | 175.9° | 180.0° |
| C12 | C13 | C14 | C15 | 175.3° | 180.0° |
| C12 | C13 | C18 | C17 | 177.4° | 180.0° |
| C12 | C13 | C14 | C9 | 7.1° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C12 | C13 | C18 | H18 | 2.6° | 0.1° |
| C13 | C12 | C11 | H11 | 179.6° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.1° |
| C16 | C15 | C14 | C9 | 179.4° | 180.0° |
| C16 | C15 | C6 | H6 | 133.3° | 145.0° |
| C16 | C15 | C6 | H6A | 12.2° | 25.0° |
| C15 | C16 | C17 | H17 | 179.7° | 180.0° |
| C14 | C15 | C16 | C17 | 7.6° | 0.1° |
| C14 | C15 | C6 | H6 | 58.9° | 35.0° |
| C14 | C15 | C6 | H6A | 179.9° | 155.0° |
| C14 | C15 | C16 | H16 | 172.4° | 180.0° |
| C15 | C14 | C9 | H9 | 5.3° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | H18 | 176.6° | 179.9° |
| C18 | C17 | C16 | H16 | 179.7° | 180.0° |
| C14 | C9 | C10 | H10 | 176.9° | 179.7° |
| C12 | C11 | C10 | H10 | 180.0° | 179.8° |
| HN1 | N1 | C5 | H5 | 26.3° | 59.9° |
| HN1 | N1 | C5 | H5A | 144.1° | 60.0° |
| HN1A | N1 | C5 | H5 | 146.3° | 64.0° |
| HN1A | N1 | C5 | H5A | 96.0° | 176.0° |
| H4 | C4 | C5 | H5 | 77.9° | 65.0° |
| H4 | C4 | C5 | H5A | 39.8° | 55.0° |
| H4A | C4 | C5 | H5 | 164.3° | 175.0° |
| H4A | C4 | C5 | H5A | 78.0° | 65.0° |
| H10 | C10 | C9 | H9 | 3.1° | 0.3° |
| H10 | C10 | C11 | H11 | 0.1° | 0.3° |
| H17 | C17 | C16 | H16 | 0.2° | 0.0° |
| H17 | C17 | C18 | H18 | 3.4° | 0.0° |
| H11 | C11 | C12 | H12 | 0.4° | 0.0° |
