FKW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.36Å | Aromatic |
| C6 | C3 | doub | 1.41Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.39Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.46Å | 1.45Å | Aromatic |
| C5 | C4 | doub | 1.34Å | 1.35Å | Aromatic |
| C4 | C9 | sing | 1.51Å | 1.51Å | |
| O1 | C10 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | N3 | sing | 1.40Å | 1.38Å | |
| N3 | C11 | doub | 1.30Å | 1.28Å | |
| C11 | C12 | sing | 1.48Å | 1.46Å | |
| C17 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | C16 | sing | 1.36Å | 1.37Å | |
| C12 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | N4 | sing | 1.48Å | 1.45Å | |
| N4 | O3 | doub | 1.22Å | 1.23Å | |
| N4 | O4 | sing | 1.22Å | 1.22Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H142 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| O2 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 118.8° | 119.8° |
| C7 | C8 | C1 | 120.6° | 120.7° |
| C8 | C7 | H6 | 120.6° | 120.1° |
| C7 | C8 | H7 | 119.7° | 119.7° |
| C7 | C6 | N1 | 130.6° | 133.5° |
| C7 | C6 | C3 | 120.1° | 119.3° |
| C6 | C7 | H6 | 120.6° | 120.1° |
| C8 | C1 | C2 | 120.7° | 120.5° |
| C8 | C1 | H1 | 119.7° | 119.7° |
| C1 | C8 | H7 | 119.7° | 119.6° |
| N1 | C6 | C3 | 109.3° | 107.2° |
| C6 | N1 | C5 | 108.3° | 109.8° |
| C6 | N1 | H5 | 125.8° | 125.1° |
| C6 | C3 | C2 | 120.0° | 119.9° |
| C6 | C3 | C4 | 105.0° | 106.0° |
| C1 | C2 | C3 | 119.8° | 119.8° |
| C2 | C1 | H1 | 119.6° | 119.8° |
| C1 | C2 | H2 | 120.1° | 120.1° |
| N1 | C5 | C4 | 110.2° | 110.0° |
| C5 | N1 | H5 | 125.8° | 125.1° |
| N1 | C5 | H4 | 124.9° | 125.0° |
| C2 | C3 | C4 | 134.9° | 134.1° |
| C3 | C2 | H2 | 120.1° | 120.1° |
| C3 | C4 | C5 | 107.1° | 107.0° |
| C3 | C4 | C9 | 125.6° | 126.5° |
| C5 | C4 | C9 | 127.1° | 126.5° |
| C4 | C5 | H4 | 124.9° | 125.0° |
| C4 | C9 | C10 | 115.5° | 109.5° |
| C4 | C9 | H91 | 108.0° | 109.5° |
| C4 | C9 | H92 | 107.9° | 109.4° |
| O1 | C10 | C9 | 121.1° | 120.0° |
| O1 | C10 | N2 | 120.4° | 120.0° |
| C9 | C10 | N2 | 118.4° | 120.0° |
| C10 | C9 | H91 | 107.9° | 109.5° |
| C10 | C9 | H92 | 108.0° | 109.5° |
| C10 | N2 | N3 | 121.9° | 120.0° |
| C10 | N2 | H21 | 119.1° | 120.0° |
| N2 | N3 | C11 | 111.6° | 120.0° |
| N3 | N2 | H21 | 119.1° | 120.0° |
| N3 | C11 | C12 | 123.5° | 120.0° |
| N3 | C11 | H112 | 118.3° | 120.0° |
| C11 | C12 | C17 | 124.2° | 120.1° |
| C11 | C12 | C13 | 116.0° | 120.1° |
| C12 | C11 | H112 | 118.2° | 120.0° |
| C12 | C17 | C16 | 120.7° | 119.7° |
| C17 | C12 | C13 | 119.1° | 119.8° |
| C12 | C17 | H171 | 119.6° | 120.2° |
| C17 | C16 | O2 | 119.0° | 119.9° |
| C17 | C16 | C15 | 117.6° | 120.1° |
| C16 | C17 | H171 | 119.7° | 120.1° |
| O2 | C16 | C15 | 123.4° | 120.0° |
| C16 | O2 | H3 | 109.5° | 114.0° |
| C12 | C13 | C14 | 121.2° | 119.9° |
| C12 | C13 | H131 | 119.4° | 120.1° |
| C16 | C15 | C14 | 122.0° | 120.3° |
| C16 | C15 | N4 | 121.5° | 119.9° |
| C13 | C14 | C15 | 119.1° | 120.2° |
| C14 | C13 | H131 | 119.4° | 120.0° |
| C13 | C14 | H142 | 120.5° | 119.9° |
| C14 | C15 | N4 | 116.1° | 119.9° |
| C15 | C14 | H142 | 120.5° | 119.9° |
| C15 | N4 | O3 | 118.4° | 120.0° |
| C15 | N4 | O4 | 117.7° | 120.0° |
| O3 | N4 | O4 | 124.0° | 120.0° |
| H91 | C9 | H92 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H6 | 180.0° | 179.5° |
| C7 | C8 | C1 | H7 | 180.0° | 179.4° |
| C8 | C7 | C6 | N1 | 178.4° | 179.7° |
| C8 | C7 | C6 | C3 | 0.1° | 0.2° |
| C7 | C8 | C1 | C2 | 0.3° | 0.6° |
| C7 | C8 | C1 | H1 | 179.7° | 179.7° |
| C6 | C7 | C8 | C1 | 0.2° | 0.6° |
| C7 | C6 | N1 | C3 | 178.5° | 180.0° |
| C7 | C6 | N1 | C5 | 178.4° | 180.0° |
| C7 | C6 | C3 | C2 | 0.1° | 0.1° |
| C7 | C6 | C3 | C4 | 178.0° | 180.0° |
| C7 | C6 | N1 | H5 | 1.6° | 0.1° |
| C6 | C7 | C8 | H7 | 179.8° | 179.9° |
| C8 | C1 | C2 | H1 | 180.0° | 179.7° |
| C8 | C1 | C2 | C3 | 0.3° | 0.3° |
| C8 | C1 | C2 | H2 | 179.7° | 179.7° |
| C1 | C8 | C7 | H6 | 179.8° | 180.0° |
| C6 | N1 | C5 | H5 | 180.0° | 179.9° |
| N1 | C6 | C3 | C2 | 178.7° | 180.0° |
| N1 | C6 | C3 | C4 | 0.6° | 0.0° |
| C6 | N1 | C5 | C4 | 0.6° | 0.0° |
| C6 | N1 | C5 | H4 | 179.4° | 180.0° |
| N1 | C6 | C7 | H6 | 1.6° | 0.3° |
| C6 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C6 | N1 | C5 | 0.1° | 0.0° |
| C6 | C3 | C2 | C4 | 177.4° | 179.9° |
| C6 | C3 | C4 | C5 | 1.0° | 0.0° |
| C6 | C3 | C4 | C9 | 174.9° | 180.0° |
| C3 | C6 | N1 | H5 | 180.0° | 179.9° |
| C6 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C6 | C7 | H6 | 179.9° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 177.2° | 180.0° |
| C2 | C1 | C8 | H7 | 179.7° | 180.0° |
| N1 | C5 | C4 | C3 | 1.0° | 0.0° |
| N1 | C5 | C4 | H4 | 180.0° | 180.0° |
| N1 | C5 | C4 | C9 | 174.8° | 180.0° |
| C2 | C3 | C4 | C5 | 178.7° | 180.0° |
| C2 | C3 | C4 | C9 | 2.8° | 0.0° |
| C3 | C2 | C1 | H1 | 179.7° | 180.0° |
| C3 | C4 | C5 | C9 | 175.8° | 180.0° |
| C3 | C4 | C9 | C10 | 40.0° | 84.9° |
| C4 | C3 | C2 | H2 | 2.8° | 0.0° |
| C3 | C4 | C5 | H4 | 179.0° | 179.9° |
| C3 | C4 | C9 | H91 | 160.9° | 155.0° |
| C3 | C4 | C9 | H92 | 80.8° | 35.0° |
| C5 | C4 | C9 | C10 | 135.0° | 95.0° |
| C4 | C5 | N1 | H5 | 179.4° | 179.9° |
| C5 | C4 | C9 | H91 | 14.2° | 25.0° |
| C5 | C4 | C9 | H92 | 104.1° | 145.0° |
| C4 | C9 | C10 | O1 | 53.9° | 0.0° |
| C4 | C9 | C10 | H91 | 120.9° | 120.0° |
| C4 | C9 | C10 | H92 | 120.9° | 119.9° |
| C4 | C9 | C10 | N2 | 129.9° | 180.0° |
| C9 | C4 | C5 | H4 | 5.2° | 0.1° |
| C4 | C9 | H91 | H92 | 117.3° | 120.0° |
| O1 | C10 | C9 | N2 | 176.2° | 180.0° |
| O1 | C10 | N2 | N3 | 177.1° | 0.0° |
| O1 | C10 | N2 | H21 | 2.9° | 180.0° |
| O1 | C10 | C9 | H91 | 174.7° | 120.0° |
| O1 | C10 | C9 | H92 | 67.0° | 120.0° |
| C9 | C10 | N2 | N3 | 0.9° | 180.0° |
| C9 | C10 | N2 | H21 | 179.1° | 0.0° |
| C10 | C9 | H91 | H92 | 117.3° | 120.0° |
| C10 | N2 | N3 | H21 | 180.0° | 180.0° |
| C10 | N2 | N3 | C11 | 107.6° | 180.0° |
| N2 | C10 | C9 | H91 | 9.0° | 60.0° |
| N2 | C10 | C9 | H92 | 109.2° | 60.0° |
| N2 | N3 | C11 | C12 | 176.9° | 180.0° |
| N2 | N3 | C11 | H112 | 3.2° | 0.0° |
| N3 | C11 | C12 | H112 | 180.0° | 180.0° |
| N3 | C11 | C12 | C17 | 20.8° | 179.8° |
| N3 | C11 | C12 | C13 | 149.3° | 0.0° |
| C11 | N3 | N2 | H21 | 72.4° | 0.0° |
| C11 | C12 | C17 | C13 | 169.8° | 179.8° |
| C11 | C12 | C17 | C16 | 165.3° | 179.7° |
| C11 | C12 | C13 | C14 | 165.3° | 180.0° |
| C11 | C12 | C13 | H131 | 14.7° | 0.0° |
| C11 | C12 | C17 | H171 | 14.7° | 0.1° |
| C12 | C17 | C16 | H171 | 180.0° | 179.8° |
| C12 | C17 | C16 | O2 | 179.9° | 179.7° |
| C12 | C17 | C16 | C15 | 0.2° | 0.5° |
| C17 | C12 | C13 | C14 | 5.3° | 0.2° |
| C17 | C12 | C11 | H112 | 159.2° | 0.3° |
| C17 | C12 | C13 | H131 | 174.6° | 179.8° |
| C17 | C16 | O2 | C15 | 179.7° | 179.7° |
| C16 | C17 | C12 | C13 | 4.5° | 0.5° |
| C17 | C16 | C15 | C14 | 4.4° | 0.3° |
| C17 | C16 | C15 | N4 | 167.3° | 179.7° |
| C17 | C16 | O2 | H3 | 173.9° | 89.7° |
| O2 | C16 | C15 | C14 | 175.9° | 180.0° |
| O2 | C16 | C15 | N4 | 12.4° | 0.1° |
| O2 | C16 | C17 | H171 | 0.0° | 0.1° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.2° | 0.0° |
| C13 | C12 | C11 | H112 | 30.8° | 180.0° |
| C12 | C13 | C14 | H142 | 178.8° | 179.9° |
| C13 | C12 | C17 | H171 | 175.5° | 179.7° |
| C16 | C15 | C14 | C13 | 3.8° | 0.0° |
| C16 | C15 | C14 | N4 | 172.2° | 179.9° |
| C16 | C15 | N4 | O3 | 46.4° | 180.0° |
| C16 | C15 | N4 | O4 | 132.8° | 0.1° |
| C16 | C15 | C14 | H142 | 176.2° | 180.0° |
| C15 | C16 | C17 | H171 | 179.8° | 179.7° |
| C15 | C16 | O2 | H3 | 6.4° | 90.0° |
| C13 | C14 | C15 | H142 | 180.0° | 180.0° |
| C13 | C14 | C15 | N4 | 168.4° | 180.0° |
| C14 | C15 | N4 | O3 | 141.3° | 0.1° |
| C14 | C15 | N4 | O4 | 39.4° | 180.0° |
| C15 | C14 | C13 | H131 | 178.7° | 180.0° |
| C15 | N4 | O3 | O4 | 179.2° | 179.9° |
| N4 | C15 | C14 | H142 | 11.6° | 0.0° |
| H1 | C1 | C2 | H2 | 0.3° | 0.0° |
| H1 | C1 | C8 | H7 | 0.3° | 0.3° |
| H5 | N1 | C5 | H4 | 0.6° | 0.0° |
| H6 | C7 | C8 | H7 | 0.2° | 0.6° |
| H131 | C13 | C14 | H142 | 1.3° | 0.1° |
