4XF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| N16 | C15 | sing | 1.39Å | 1.33Å | |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | N17 | doub | 1.32Å | 1.36Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| N17 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | N10 | sing | 1.39Å | 1.40Å | |
| N10 | C8 | sing | 1.35Å | 1.35Å | |
| O9 | C8 | doub | 1.21Å | 1.23Å | |
| C8 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | N4 | sing | 1.47Å | 1.49Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N4 | H7 | sing | 1.01Å | 1.00Å | |
| N4 | H5 | sing | 1.01Å | 1.00Å | |
| C12 | H22 | sing | 1.08Å | 1.08Å | |
| C13 | H23 | sing | 1.08Å | 1.08Å | |
| C14 | H24 | sing | 1.08Å | 1.08Å | |
| N10 | H21 | sing | 0.97Å | 1.00Å | |
| N16 | H25 | sing | 0.97Å | 1.00Å | |
| N16 | H26 | sing | 0.97Å | 1.00Å | |
| N4 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 119.6° | 119.2° |
| C14 | C13 | C12 | 119.6° | 118.5° |
| C14 | C13 | H23 | 120.2° | 120.7° |
| C13 | C14 | H24 | 120.2° | 120.4° |
| C14 | C15 | N16 | 122.2° | 119.6° |
| C14 | C15 | N17 | 120.0° | 120.7° |
| C15 | C14 | H24 | 120.2° | 120.4° |
| N16 | C15 | N17 | 117.8° | 119.6° |
| C15 | N16 | H25 | 109.5° | 120.0° |
| C15 | N16 | H26 | 109.5° | 120.0° |
| C13 | C12 | C11 | 118.8° | 119.3° |
| C13 | C12 | H22 | 120.6° | 120.3° |
| C12 | C13 | H23 | 120.2° | 120.7° |
| C15 | N17 | C11 | 119.3° | 121.5° |
| C12 | C11 | N17 | 122.7° | 120.7° |
| C12 | C11 | N10 | 125.6° | 119.6° |
| C11 | C12 | H22 | 120.6° | 120.4° |
| N17 | C11 | N10 | 111.7° | 119.6° |
| C11 | N10 | C8 | 130.1° | 120.0° |
| C11 | N10 | H21 | 115.0° | 120.0° |
| N10 | C8 | O9 | 123.8° | 120.0° |
| N10 | C8 | C2 | 115.3° | 120.0° |
| C8 | N10 | H21 | 114.9° | 120.0° |
| O9 | C8 | C2 | 120.9° | 120.0° |
| C8 | C2 | C1 | 111.4° | 109.4° |
| C8 | C2 | N4 | 109.5° | 109.5° |
| C8 | C2 | H3 | 108.4° | 109.5° |
| C1 | C2 | N4 | 110.0° | 109.5° |
| C2 | C1 | H19 | 109.5° | 109.4° |
| C2 | C1 | H18 | 109.4° | 109.4° |
| C2 | C1 | H20 | 109.5° | 109.5° |
| C1 | C2 | H3 | 108.5° | 109.4° |
| N4 | C2 | H3 | 108.9° | 109.5° |
| C2 | N4 | H7 | 109.5° | 109.4° |
| C2 | N4 | H5 | 109.5° | 109.5° |
| C2 | N4 | H2 | 109.5° | 109.5° |
| H19 | C1 | H18 | 109.5° | 109.5° |
| H19 | C1 | H20 | 109.4° | 109.5° |
| H18 | C1 | H20 | 109.5° | 109.5° |
| H7 | N4 | H5 | 109.5° | 109.5° |
| H7 | N4 | H2 | 109.5° | 109.4° |
| H5 | N4 | H2 | 109.5° | 109.5° |
| H25 | N16 | H26 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H24 | 180.0° | 179.9° |
| C13 | C14 | C15 | N16 | 180.0° | 180.0° |
| C14 | C13 | C12 | H23 | 180.0° | 180.0° |
| C13 | C14 | C15 | N17 | 0.0° | 0.2° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C14 | C13 | C12 | H22 | 180.0° | 179.9° |
| C14 | C15 | N16 | N17 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C14 | C15 | N17 | C11 | 0.0° | 0.5° |
| C15 | C14 | C13 | H23 | 180.0° | 180.0° |
| C14 | C15 | N16 | H25 | 180.0° | 0.0° |
| C14 | C15 | N16 | H26 | 60.0° | 180.0° |
| N16 | C15 | N17 | C11 | 180.0° | 179.8° |
| N16 | C15 | C14 | H24 | 0.0° | 0.1° |
| C15 | N16 | H25 | H26 | 120.0° | 180.0° |
| C13 | C12 | C11 | H22 | 180.0° | 179.9° |
| C13 | C12 | C11 | N17 | 0.0° | 0.2° |
| C13 | C12 | C11 | N10 | 179.9° | 180.0° |
| C12 | C13 | C14 | H24 | 180.0° | 180.0° |
| C15 | N17 | C11 | C12 | 0.0° | 0.5° |
| C15 | N17 | C11 | N10 | 179.9° | 179.7° |
| N17 | C15 | C14 | H24 | 180.0° | 179.7° |
| N17 | C15 | N16 | H25 | 0.0° | 179.8° |
| N17 | C15 | N16 | H26 | 120.0° | 0.3° |
| C12 | C11 | N17 | N10 | 179.9° | 179.8° |
| C12 | C11 | N10 | C8 | 3.5° | 174.9° |
| C11 | C12 | C13 | H23 | 180.0° | 180.0° |
| C12 | C11 | N10 | H21 | 176.5° | 5.1° |
| N17 | C11 | N10 | C8 | 176.4° | 5.3° |
| N17 | C11 | C12 | H22 | 180.0° | 179.7° |
| N17 | C11 | N10 | H21 | 3.6° | 174.7° |
| C11 | N10 | C8 | H21 | 180.0° | 180.0° |
| C11 | N10 | C8 | O9 | 9.4° | 5.1° |
| C11 | N10 | C8 | C2 | 170.5° | 174.9° |
| N10 | C11 | C12 | H22 | 0.1° | 0.1° |
| N10 | C8 | O9 | C2 | 179.9° | 180.0° |
| N10 | C8 | C2 | C1 | 76.5° | 60.0° |
| N10 | C8 | C2 | N4 | 161.6° | 180.0° |
| N10 | C8 | C2 | H3 | 42.9° | 59.9° |
| O9 | C8 | C2 | C1 | 103.4° | 120.0° |
| O9 | C8 | C2 | N4 | 18.5° | 0.0° |
| O9 | C8 | C2 | H3 | 137.2° | 120.0° |
| O9 | C8 | N10 | H21 | 170.6° | 174.9° |
| C8 | C2 | C1 | N4 | 121.7° | 120.0° |
| C8 | C2 | C1 | H3 | 119.3° | 120.0° |
| C8 | C2 | N4 | H3 | 118.4° | 120.1° |
| C8 | C2 | C1 | H19 | 180.0° | 180.0° |
| C8 | C2 | C1 | H18 | 60.0° | 60.1° |
| C8 | C2 | C1 | H20 | 60.0° | 60.0° |
| C8 | C2 | N4 | H7 | 180.0° | 180.0° |
| C8 | C2 | N4 | H5 | 60.0° | 60.1° |
| C2 | C8 | N10 | H21 | 9.5° | 5.1° |
| C8 | C2 | N4 | H2 | 60.0° | 60.0° |
| C1 | C2 | N4 | H3 | 118.8° | 120.0° |
| C2 | C1 | H19 | H18 | 120.0° | 119.9° |
| C2 | C1 | H19 | H20 | 120.0° | 120.0° |
| C2 | C1 | H18 | H20 | 120.0° | 120.0° |
| C1 | C2 | N4 | H7 | 57.2° | 60.0° |
| C1 | C2 | N4 | H5 | 177.2° | 180.0° |
| C1 | C2 | N4 | H2 | 62.8° | 59.9° |
| N4 | C2 | C1 | H19 | 58.4° | 60.0° |
| N4 | C2 | C1 | H18 | 61.7° | 59.9° |
| N4 | C2 | C1 | H20 | 178.3° | 180.0° |
| C2 | N4 | H7 | H5 | 120.0° | 120.0° |
| C2 | N4 | H7 | H2 | 120.0° | 120.0° |
| C2 | N4 | H5 | H2 | 120.0° | 120.1° |
| H19 | C1 | H18 | H20 | 120.0° | 120.0° |
| H19 | C1 | C2 | H3 | 60.7° | 60.0° |
| H18 | C1 | C2 | H3 | 179.3° | 179.9° |
| H20 | C1 | C2 | H3 | 59.3° | 60.0° |
| H3 | C2 | N4 | H7 | 61.6° | 60.0° |
| H3 | C2 | N4 | H5 | 58.4° | 60.0° |
| H3 | C2 | N4 | H2 | 178.4° | 179.9° |
| H7 | N4 | H5 | H2 | 120.0° | 120.0° |
| H22 | C12 | C13 | H23 | 0.0° | 0.1° |
| H23 | C13 | C14 | H24 | 0.0° | 0.0° |
