3NF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| N4 | C2 | sing | 1.35Å | 1.33Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| N4 | C5 | sing | 1.47Å | 1.45Å | |
| N4 | H2 | sing | 0.97Å | 1.00Å | |
| C9 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O7 | C6 | doub | 1.21Å | 1.25Å | |
| C6 | OXT | sing | 1.34Å | 1.26Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | O16 | sing | 1.36Å | 1.36Å | |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O16 | HO16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 123.1° | 120.0° |
| O1 | C2 | N4 | 121.0° | 120.0° |
| C3 | C2 | N4 | 115.8° | 120.0° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H3A | 109.5° | 109.5° |
| C2 | C3 | H3B | 109.4° | 109.5° |
| C2 | N4 | C5 | 120.2° | 120.0° |
| C2 | N4 | H2 | 119.9° | 120.0° |
| H3 | C3 | H3A | 109.5° | 109.4° |
| H3 | C3 | H3B | 109.5° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.5° |
| C5 | N4 | H2 | 119.9° | 120.0° |
| N4 | C5 | C9 | 106.7° | 109.5° |
| N4 | C5 | C6 | 111.2° | 109.4° |
| N4 | C5 | H5 | 112.3° | 109.5° |
| C9 | C5 | C6 | 115.0° | 109.5° |
| C9 | C5 | H5 | 108.3° | 109.5° |
| C5 | C9 | C10 | 114.8° | 109.5° |
| C5 | C9 | H9 | 107.7° | 109.5° |
| C5 | C9 | H9A | 107.7° | 109.5° |
| C6 | C5 | H5 | 103.5° | 109.4° |
| C5 | C6 | O7 | 118.7° | 120.0° |
| C5 | C6 | OXT | 119.7° | 120.0° |
| O7 | C6 | OXT | 121.6° | 120.0° |
| C6 | OXT | HXT | 109.5° | 117.0° |
| C10 | C9 | H9 | 107.7° | 109.4° |
| C10 | C9 | H9A | 107.7° | 109.5° |
| C9 | C10 | C15 | 121.2° | 120.0° |
| C9 | C10 | C11 | 118.4° | 119.9° |
| H9 | C9 | H9A | 111.2° | 109.5° |
| C15 | C10 | C11 | 120.3° | 120.1° |
| C10 | C15 | C14 | 119.9° | 120.1° |
| C10 | C15 | H15 | 120.0° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C10 | C11 | H11 | 120.1° | 120.0° |
| C12 | C11 | H11 | 120.1° | 120.0° |
| C11 | C12 | C13 | 120.0° | 119.9° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C13 | C12 | H12 | 120.0° | 120.0° |
| C12 | C13 | C14 | 120.8° | 119.9° |
| C12 | C13 | O16 | 118.2° | 120.1° |
| C14 | C13 | O16 | 120.9° | 120.1° |
| C13 | C14 | C15 | 119.1° | 119.9° |
| C13 | C14 | H14 | 120.5° | 120.0° |
| C13 | O16 | HO16 | 109.5° | 113.9° |
| C15 | C14 | H14 | 120.4° | 120.1° |
| C14 | C15 | H15 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | N4 | 179.8° | 179.7° |
| O1 | C2 | C3 | H3 | 0.0° | 90.0° |
| O1 | C2 | C3 | H3A | 120.0° | 150.0° |
| O1 | C2 | C3 | H3B | 120.0° | 30.0° |
| O1 | C2 | N4 | C5 | 4.8° | 0.1° |
| O1 | C2 | N4 | H2 | 175.2° | 180.0° |
| C2 | C3 | H3 | H3A | 120.0° | 120.0° |
| C2 | C3 | H3 | H3B | 120.0° | 120.0° |
| C2 | C3 | H3A | H3B | 120.0° | 120.0° |
| C3 | C2 | N4 | C5 | 175.4° | 179.7° |
| C3 | C2 | N4 | H2 | 4.6° | 0.3° |
| N4 | C2 | C3 | H3 | 179.8° | 89.7° |
| N4 | C2 | C3 | H3A | 59.8° | 30.3° |
| N4 | C2 | C3 | H3B | 60.2° | 150.3° |
| C2 | N4 | C5 | H2 | 180.0° | 179.9° |
| C2 | N4 | C5 | C9 | 164.1° | 155.0° |
| C2 | N4 | C5 | C6 | 69.8° | 85.0° |
| C2 | N4 | C5 | H5 | 45.6° | 34.9° |
| H3 | C3 | H3A | H3B | 120.0° | 120.0° |
| N4 | C5 | C9 | C6 | 123.8° | 120.0° |
| N4 | C5 | C9 | H5 | 121.1° | 120.1° |
| N4 | C5 | C6 | H5 | 120.8° | 120.0° |
| N4 | C5 | C6 | O7 | 38.2° | 0.1° |
| N4 | C5 | C6 | OXT | 141.1° | 180.0° |
| N4 | C5 | C9 | C10 | 163.4° | 65.0° |
| N4 | C5 | C9 | H9 | 76.6° | 54.9° |
| N4 | C5 | C9 | H9A | 43.4° | 175.0° |
| H2 | N4 | C5 | C9 | 15.8° | 24.9° |
| H2 | N4 | C5 | C6 | 110.2° | 95.0° |
| H2 | N4 | C5 | H5 | 134.3° | 145.0° |
| C9 | C5 | C6 | H5 | 117.9° | 120.0° |
| C9 | C5 | C6 | O7 | 83.1° | 120.0° |
| C9 | C5 | C6 | OXT | 97.5° | 60.0° |
| C5 | C9 | C10 | H9 | 120.0° | 119.9° |
| C5 | C9 | C10 | H9A | 120.0° | 120.0° |
| C5 | C9 | H9 | H9A | 117.8° | 120.1° |
| C5 | C9 | C10 | C15 | 100.0° | 90.0° |
| C5 | C9 | C10 | C11 | 81.5° | 89.7° |
| C5 | C6 | O7 | OXT | 179.4° | 179.9° |
| C5 | C6 | OXT | HXT | 179.3° | 180.0° |
| C6 | C5 | C9 | C10 | 39.6° | 175.0° |
| C6 | C5 | C9 | H9 | 159.6° | 65.1° |
| C6 | C5 | C9 | H9A | 80.4° | 55.0° |
| H5 | C5 | C6 | O7 | 159.0° | 120.1° |
| H5 | C5 | C6 | OXT | 20.4° | 60.0° |
| H5 | C5 | C9 | C10 | 75.5° | 55.1° |
| H5 | C5 | C9 | H9 | 44.5° | 175.0° |
| H5 | C5 | C9 | H9A | 164.5° | 64.9° |
| O7 | C6 | OXT | HXT | 0.0° | 0.1° |
| C10 | C9 | H9 | H9A | 117.8° | 120.0° |
| C9 | C10 | C15 | C11 | 178.5° | 179.7° |
| C9 | C10 | C11 | C12 | 179.4° | 180.0° |
| C9 | C10 | C11 | H11 | 0.6° | 0.1° |
| C9 | C10 | C15 | C14 | 179.0° | 179.7° |
| C9 | C10 | C15 | H15 | 0.9° | 0.0° |
| H9 | C9 | C10 | C15 | 20.0° | 30.0° |
| H9 | C9 | C10 | C11 | 158.5° | 150.3° |
| H9A | C9 | C10 | C15 | 140.0° | 150.0° |
| H9A | C9 | C10 | C11 | 38.5° | 30.3° |
| C15 | C10 | C11 | C12 | 0.8° | 0.3° |
| C15 | C10 | C11 | H11 | 179.1° | 179.7° |
| C10 | C15 | C14 | C13 | 0.0° | 0.6° |
| C10 | C15 | C14 | H15 | 180.0° | 179.7° |
| C10 | C15 | C14 | H14 | 180.0° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.7° | 0.1° |
| C10 | C11 | C12 | H12 | 179.4° | 179.9° |
| C11 | C10 | C15 | C14 | 0.5° | 0.6° |
| C11 | C10 | C15 | H15 | 179.5° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | O16 | 179.8° | 179.9° |
| H11 | C11 | C12 | C13 | 179.3° | 180.0° |
| H11 | C11 | C12 | H12 | 0.7° | 0.0° |
| C12 | C13 | C14 | O16 | 179.9° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| C12 | C13 | O16 | HO16 | 180.0° | 90.0° |
| H12 | C12 | C13 | C14 | 179.9° | 179.9° |
| H12 | C12 | C13 | O16 | 0.2° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C13 | C14 | C15 | H15 | 180.0° | 179.7° |
| C14 | C13 | O16 | HO16 | 0.0° | 90.1° |
| O16 | C13 | C14 | C15 | 179.9° | 179.8° |
| O16 | C13 | C14 | H14 | 0.2° | 0.1° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
