PFT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.44Å | |
| N1 | C3 | sing | 1.47Å | 1.53Å | |
| N1 | C4 | sing | 1.47Å | 1.56Å | |
| C2 | C5 | sing | 1.47Å | 1.53Å | |
| C2 | O6 | doub | 1.22Å | 1.20Å | |
| C3 | C7 | sing | 1.51Å | 1.57Å | |
| C4 | C8 | sing | 1.51Å | 1.47Å | |
| C5 | C9 | doub | 1.40Å | 1.46Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.46Å | Aromatic |
| C7 | C11 | sing | 1.38Å | 1.44Å | Aromatic |
| C8 | C12 | sing | 1.38Å | 1.44Å | Aromatic |
| C9 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | O14 | sing | 1.36Å | 1.38Å | |
| C10 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.48Å | Aromatic |
| C12 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C18 | doub | 1.39Å | 1.45Å | Aromatic |
| C15 | C18 | sing | 1.39Å | 1.48Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.47Å | Aromatic |
| C18 | O19 | sing | 1.36Å | 1.32Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| O19 | HO19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C3 | 121.9° | 126.6° |
| C2 | N1 | C4 | 128.4° | 126.5° |
| N1 | C2 | C5 | 114.6° | 120.0° |
| N1 | C2 | O6 | 113.7° | 120.0° |
| C3 | N1 | C4 | 109.7° | 106.9° |
| N1 | C3 | C7 | 102.9° | 107.7° |
| N1 | C3 | H3 | 111.7° | 109.8° |
| N1 | C3 | H2 | 111.7° | 109.8° |
| N1 | C4 | C8 | 106.6° | 107.7° |
| N1 | C4 | H4 | 110.4° | 109.8° |
| N1 | C4 | H41 | 110.4° | 109.9° |
| C5 | C2 | O6 | 131.7° | 120.1° |
| C2 | C5 | C9 | 111.2° | 120.1° |
| C2 | C5 | C10 | 124.9° | 120.2° |
| C3 | C7 | C8 | 110.2° | 108.9° |
| C3 | C7 | C11 | 134.3° | 131.2° |
| C7 | C3 | H3 | 111.7° | 109.8° |
| C7 | C3 | H2 | 111.7° | 109.8° |
| C4 | C8 | C7 | 110.6° | 108.8° |
| C4 | C8 | C12 | 123.1° | 131.2° |
| C8 | C4 | H4 | 110.4° | 109.8° |
| C8 | C4 | H41 | 110.4° | 109.8° |
| C9 | C5 | C10 | 124.0° | 119.7° |
| C5 | C9 | C13 | 125.9° | 119.8° |
| C5 | C9 | O14 | 123.8° | 120.1° |
| C5 | C10 | C15 | 113.9° | 120.0° |
| C5 | C10 | H10 | 123.0° | 120.0° |
| C8 | C7 | C11 | 115.5° | 119.9° |
| C7 | C8 | C12 | 126.4° | 120.0° |
| C7 | C11 | C16 | 119.7° | 120.1° |
| C7 | C11 | H11 | 120.1° | 119.9° |
| C8 | C12 | C17 | 117.2° | 120.1° |
| C8 | C12 | H12 | 121.4° | 120.0° |
| C13 | C9 | O14 | 110.3° | 120.1° |
| C9 | C13 | C18 | 107.4° | 120.0° |
| C9 | C13 | H13 | 126.3° | 119.9° |
| C9 | O14 | HO14 | 109.5° | 114.0° |
| C10 | C15 | C18 | 119.6° | 120.2° |
| C15 | C10 | H10 | 123.0° | 120.0° |
| C10 | C15 | H15 | 120.2° | 119.9° |
| C11 | C16 | C17 | 120.9° | 120.0° |
| C16 | C11 | H11 | 120.2° | 119.9° |
| C11 | C16 | H16 | 119.6° | 120.0° |
| C12 | C17 | C16 | 120.3° | 120.0° |
| C17 | C12 | H12 | 121.4° | 119.9° |
| C12 | C17 | H17 | 119.8° | 120.0° |
| C13 | C18 | C15 | 129.1° | 120.3° |
| C13 | C18 | O19 | 115.0° | 119.9° |
| C18 | C13 | H13 | 126.3° | 120.0° |
| C15 | C18 | O19 | 115.9° | 119.9° |
| C18 | C15 | H15 | 120.2° | 119.9° |
| C17 | C16 | H16 | 119.5° | 120.1° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C18 | O19 | HO19 | 109.5° | 114.0° |
| H3 | C3 | H2 | 107.2° | 109.9° |
| H4 | C4 | H41 | 108.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C3 | C4 | 179.3° | 179.8° |
| N1 | C2 | C5 | O6 | 178.6° | 179.9° |
| C2 | N1 | C3 | C7 | 178.9° | 180.0° |
| C2 | N1 | C4 | C8 | 178.8° | 180.0° |
| N1 | C2 | C5 | C9 | 100.9° | 133.4° |
| N1 | C2 | C5 | C10 | 79.0° | 46.4° |
| C2 | N1 | C3 | H3 | 61.1° | 60.5° |
| C2 | N1 | C3 | H2 | 58.9° | 60.5° |
| C2 | N1 | C4 | H4 | 58.8° | 60.5° |
| C2 | N1 | C4 | H41 | 61.2° | 60.4° |
| C3 | N1 | C2 | C5 | 179.4° | 175.1° |
| C3 | N1 | C2 | O6 | 0.6° | 4.9° |
| N1 | C3 | C7 | H3 | 120.0° | 119.6° |
| N1 | C3 | C7 | H2 | 120.0° | 119.5° |
| C3 | N1 | C4 | C8 | 0.4° | 0.2° |
| N1 | C3 | C7 | C8 | 0.3° | 0.1° |
| N1 | C3 | C7 | C11 | 179.3° | 180.0° |
| N1 | C3 | H3 | H2 | 122.7° | 120.9° |
| C3 | N1 | C4 | H4 | 120.4° | 119.3° |
| C3 | N1 | C4 | H41 | 119.5° | 119.8° |
| C4 | N1 | C2 | C5 | 0.3° | 5.1° |
| C4 | N1 | C2 | O6 | 178.6° | 174.8° |
| C4 | N1 | C3 | C7 | 0.4° | 0.2° |
| N1 | C4 | C8 | H4 | 120.0° | 119.6° |
| N1 | C4 | C8 | H41 | 120.0° | 119.6° |
| N1 | C4 | C8 | C7 | 0.2° | 0.2° |
| N1 | C4 | C8 | C12 | 179.5° | 180.0° |
| C4 | N1 | C3 | H3 | 119.6° | 119.7° |
| C4 | N1 | C3 | H2 | 120.4° | 119.3° |
| N1 | C4 | H4 | H41 | 121.2° | 120.9° |
| C2 | C5 | C9 | C10 | 179.9° | 179.8° |
| C2 | C5 | C9 | C13 | 179.9° | 180.0° |
| C2 | C5 | C9 | O14 | 0.1° | 0.0° |
| C2 | C5 | C10 | C15 | 179.8° | 180.0° |
| C2 | C5 | C10 | H10 | 0.2° | 0.1° |
| O6 | C2 | C5 | C9 | 77.7° | 46.7° |
| O6 | C2 | C5 | C10 | 102.4° | 133.5° |
| C3 | C7 | C8 | C4 | 0.0° | 0.0° |
| C3 | C7 | C8 | C11 | 179.7° | 180.0° |
| C3 | C7 | C8 | C12 | 179.8° | 179.9° |
| C3 | C7 | C11 | C16 | 179.5° | 180.0° |
| C7 | C3 | H3 | H2 | 122.6° | 120.8° |
| C3 | C7 | C11 | H11 | 0.5° | 0.1° |
| C4 | C8 | C7 | C12 | 179.8° | 179.9° |
| C4 | C8 | C7 | C11 | 179.7° | 179.9° |
| C4 | C8 | C12 | C17 | 179.5° | 179.9° |
| C8 | C4 | H4 | H41 | 121.1° | 120.8° |
| C4 | C8 | C12 | H12 | 0.5° | 0.1° |
| C5 | C9 | C13 | O14 | 179.8° | 180.0° |
| C9 | C5 | C10 | C15 | 0.1° | 0.2° |
| C5 | C9 | C13 | C18 | 0.1° | 0.0° |
| C9 | C5 | C10 | H10 | 179.9° | 179.7° |
| C5 | C9 | C13 | H13 | 179.9° | 180.0° |
| C5 | C9 | O14 | HO14 | 180.0° | 90.0° |
| C10 | C5 | C9 | C13 | 0.0° | 0.2° |
| C10 | C5 | C9 | O14 | 179.8° | 179.8° |
| C5 | C10 | C15 | H10 | 180.0° | 179.9° |
| C5 | C10 | C15 | C18 | 0.1° | 0.1° |
| C5 | C10 | C15 | H15 | 179.9° | 180.0° |
| C8 | C7 | C11 | C16 | 0.1° | 0.1° |
| C7 | C8 | C12 | C17 | 0.2° | 0.1° |
| C8 | C7 | C3 | H3 | 119.7° | 119.6° |
| C8 | C7 | C3 | H2 | 120.3° | 119.4° |
| C7 | C8 | C4 | H4 | 120.3° | 119.4° |
| C7 | C8 | C4 | H41 | 119.7° | 119.8° |
| C8 | C7 | C11 | H11 | 179.9° | 179.9° |
| C7 | C8 | C12 | H12 | 179.7° | 179.8° |
| C11 | C7 | C8 | C12 | 0.1° | 0.0° |
| C7 | C11 | C16 | H11 | 180.0° | 179.9° |
| C7 | C11 | C16 | C17 | 0.1° | 0.1° |
| C11 | C7 | C3 | H3 | 60.7° | 60.4° |
| C11 | C7 | C3 | H2 | 59.3° | 60.5° |
| C7 | C11 | C16 | H16 | 179.9° | 180.0° |
| C8 | C12 | C17 | H12 | 180.0° | 179.9° |
| C8 | C12 | C17 | C16 | 0.2° | 0.1° |
| C12 | C8 | C4 | H4 | 59.5° | 60.4° |
| C12 | C8 | C4 | H41 | 60.5° | 60.4° |
| C8 | C12 | C17 | H17 | 179.8° | 180.0° |
| C9 | C13 | C18 | H13 | 180.0° | 180.0° |
| C9 | C13 | C18 | C15 | 0.2° | 0.2° |
| C9 | C13 | C18 | O19 | 179.6° | 180.0° |
| C13 | C9 | O14 | HO14 | 0.1° | 90.0° |
| O14 | C9 | C13 | C18 | 179.7° | 180.0° |
| O14 | C9 | C13 | H13 | 0.3° | 0.0° |
| C10 | C15 | C18 | C13 | 0.1° | 0.3° |
| C10 | C15 | C18 | H15 | 180.0° | 180.0° |
| C10 | C15 | C18 | O19 | 179.7° | 179.9° |
| C11 | C16 | C17 | C12 | 0.0° | 0.1° |
| C11 | C16 | C17 | H16 | 180.0° | 179.9° |
| C11 | C16 | C17 | H17 | 180.0° | 179.9° |
| C12 | C17 | C16 | H17 | 180.0° | 179.9° |
| C12 | C17 | C16 | H16 | 180.0° | 179.9° |
| C13 | C18 | C15 | O19 | 179.8° | 179.8° |
| C13 | C18 | C15 | H15 | 179.9° | 179.8° |
| C13 | C18 | O19 | HO19 | 180.0° | 90.1° |
| C18 | C15 | C10 | H10 | 179.9° | 179.9° |
| C15 | C18 | C13 | H13 | 179.8° | 179.8° |
| C15 | C18 | O19 | HO19 | 0.1° | 89.8° |
| C17 | C16 | C11 | H11 | 179.9° | 179.8° |
| C16 | C17 | C12 | H12 | 179.8° | 179.8° |
| O19 | C18 | C13 | H13 | 0.4° | 0.0° |
| O19 | C18 | C15 | H15 | 0.3° | 0.0° |
| H10 | C10 | C15 | H15 | 0.0° | 0.1° |
| H11 | C11 | C16 | H16 | 0.1° | 0.0° |
| H12 | C12 | C17 | H17 | 0.2° | 0.1° |
| H16 | C16 | C17 | H17 | 0.0° | 0.0° |
