3GK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N23 | C22 | sing | 1.36Å | 1.34Å | Aromatic |
| N23 | C17 | sing | 1.38Å | 1.36Å | Aromatic |
| C22 | N21 | doub | 1.30Å | 1.33Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| N21 | C16 | sing | 1.35Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.41Å | 1.40Å | Aromatic |
| F25 | C24 | sing | 1.40Å | 1.32Å | |
| C19 | C24 | sing | 1.51Å | 1.49Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C13 | sing | 1.47Å | 1.49Å | |
| N2 | N1 | sing | 1.29Å | 1.37Å | Aromatic |
| N2 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| C24 | F27 | sing | 1.40Å | 1.37Å | |
| C24 | F26 | sing | 1.40Å | 1.32Å | |
| N1 | N5 | sing | 1.29Å | 1.32Å | Aromatic |
| N12 | C13 | sing | 1.35Å | 1.34Å | |
| N12 | C8 | sing | 1.40Å | 1.42Å | |
| C7 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | O14 | doub | 1.22Å | 1.25Å | |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.50Å | |
| C3 | N4 | sing | 1.34Å | 1.34Å | Aromatic |
| N5 | N4 | doub | 1.29Å | 1.35Å | Aromatic |
| C6 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| N23 | H6 | sing | 0.97Å | 1.00Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| N12 | H9 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | N23 | C17 | 106.8° | 107.1° |
| N23 | C22 | N21 | 112.6° | 110.1° |
| N23 | C22 | H5 | 123.7° | 125.0° |
| C22 | N23 | H6 | 126.6° | 126.5° |
| N23 | C17 | C18 | 129.9° | 134.0° |
| N23 | C17 | C16 | 106.6° | 105.9° |
| C17 | N23 | H6 | 126.6° | 126.4° |
| C22 | N21 | C16 | 105.0° | 109.7° |
| N21 | C22 | H5 | 123.7° | 124.9° |
| C18 | C17 | C16 | 123.4° | 120.1° |
| C17 | C18 | C19 | 116.1° | 120.1° |
| C17 | C18 | H4 | 121.9° | 120.0° |
| C17 | C16 | N21 | 109.0° | 107.1° |
| C17 | C16 | C15 | 120.0° | 119.4° |
| N21 | C16 | C15 | 131.0° | 133.5° |
| C18 | C19 | C24 | 119.5° | 119.7° |
| C18 | C19 | C20 | 121.7° | 120.7° |
| C19 | C18 | H4 | 121.9° | 119.9° |
| C16 | C15 | C20 | 117.4° | 119.5° |
| C16 | C15 | C13 | 125.6° | 120.3° |
| F25 | C24 | C19 | 112.5° | 109.5° |
| F25 | C24 | F27 | 105.6° | 109.5° |
| F25 | C24 | F26 | 108.1° | 109.5° |
| C24 | C19 | C20 | 118.4° | 119.7° |
| C19 | C24 | F27 | 112.5° | 109.5° |
| C19 | C24 | F26 | 113.3° | 109.5° |
| C19 | C20 | C15 | 121.2° | 120.3° |
| C19 | C20 | H8 | 119.4° | 119.8° |
| C20 | C15 | C13 | 117.0° | 120.2° |
| C15 | C20 | H8 | 119.4° | 119.8° |
| C15 | C13 | N12 | 116.2° | 120.0° |
| C15 | C13 | O14 | 120.5° | 120.0° |
| N1 | N2 | C3 | 104.7° | 107.8° |
| N2 | N1 | N5 | 108.7° | 109.3° |
| N2 | N1 | H1 | 125.6° | 125.3° |
| N2 | C3 | C6 | 123.8° | 126.6° |
| N2 | C3 | N4 | 112.0° | 106.6° |
| F27 | C24 | F26 | 104.3° | 109.4° |
| N1 | N5 | N4 | 109.7° | 109.0° |
| N5 | N1 | H1 | 125.6° | 125.3° |
| C13 | N12 | C8 | 126.3° | 120.0° |
| N12 | C13 | O14 | 123.3° | 120.0° |
| C13 | N12 | H9 | 116.9° | 120.0° |
| N12 | C8 | C7 | 118.4° | 120.0° |
| N12 | C8 | C9 | 122.1° | 120.0° |
| C8 | N12 | H9 | 116.9° | 120.0° |
| C8 | C7 | C6 | 119.7° | 119.8° |
| C7 | C8 | C9 | 119.4° | 120.0° |
| C8 | C7 | H2 | 120.2° | 120.1° |
| C7 | C6 | C3 | 120.2° | 120.1° |
| C7 | C6 | C11 | 121.1° | 119.8° |
| C6 | C7 | H2 | 120.1° | 120.1° |
| C8 | C9 | C10 | 119.1° | 120.2° |
| C8 | C9 | H3 | 120.4° | 119.9° |
| C6 | C3 | N4 | 124.2° | 126.7° |
| C3 | C6 | C11 | 118.7° | 120.1° |
| C3 | N4 | N5 | 104.9° | 107.2° |
| C6 | C11 | C10 | 119.8° | 120.0° |
| C6 | C11 | H11 | 120.1° | 120.0° |
| C9 | C10 | C11 | 120.8° | 120.2° |
| C10 | C9 | H3 | 120.4° | 119.9° |
| C9 | C10 | H10 | 119.6° | 120.0° |
| C11 | C10 | H10 | 119.6° | 119.9° |
| C10 | C11 | H11 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | N23 | C17 | H6 | 180.0° | 180.0° |
| N23 | C22 | N21 | H5 | 180.0° | 179.8° |
| C22 | N23 | C17 | C18 | 176.9° | 180.0° |
| C22 | N23 | C17 | C16 | 0.3° | 0.3° |
| N23 | C22 | N21 | C16 | 0.3° | 0.1° |
| C17 | N23 | C22 | N21 | 0.0° | 0.3° |
| N23 | C17 | C18 | C16 | 176.8° | 179.7° |
| N23 | C17 | C16 | N21 | 0.5° | 0.2° |
| N23 | C17 | C18 | C19 | 179.2° | 179.7° |
| N23 | C17 | C16 | C15 | 179.4° | 179.8° |
| N23 | C17 | C18 | H4 | 0.8° | 0.3° |
| C17 | N23 | C22 | H5 | 180.0° | 179.9° |
| C22 | N21 | C16 | C17 | 0.5° | 0.1° |
| C22 | N21 | C16 | C15 | 179.4° | 179.9° |
| N21 | C22 | N23 | H6 | 180.0° | 179.7° |
| C18 | C17 | C16 | N21 | 176.9° | 180.0° |
| C17 | C18 | C19 | H4 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 3.2° | 0.0° |
| C17 | C18 | C19 | C24 | 175.3° | 180.0° |
| C17 | C18 | C19 | C20 | 2.6° | 0.0° |
| C18 | C17 | N23 | H6 | 3.2° | 0.0° |
| C17 | C16 | N21 | C15 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 4.0° | 0.0° |
| C17 | C16 | C15 | C20 | 0.8° | 0.0° |
| C17 | C16 | C15 | C13 | 179.5° | 180.0° |
| C16 | C17 | C18 | H4 | 176.0° | 180.0° |
| C16 | C17 | N23 | H6 | 179.6° | 179.7° |
| N21 | C16 | C15 | C20 | 179.3° | 180.0° |
| N21 | C16 | C15 | C13 | 0.4° | 0.0° |
| C16 | N21 | C22 | H5 | 179.7° | 180.0° |
| C18 | C19 | C24 | F25 | 31.7° | 120.0° |
| C18 | C19 | C24 | C20 | 173.0° | 180.0° |
| C18 | C19 | C20 | C15 | 0.5° | 0.0° |
| C18 | C19 | C24 | F27 | 87.4° | 0.0° |
| C18 | C19 | C24 | F26 | 154.6° | 120.0° |
| C18 | C19 | C20 | H8 | 179.5° | 180.0° |
| C16 | C15 | C20 | C19 | 0.5° | 0.0° |
| C16 | C15 | C20 | C13 | 179.7° | 180.0° |
| C16 | C15 | C13 | N12 | 6.5° | 180.0° |
| C16 | C15 | C13 | O14 | 172.6° | 0.0° |
| C16 | C15 | C20 | H8 | 179.5° | 180.0° |
| F25 | C24 | C19 | F27 | 119.0° | 120.0° |
| F25 | C24 | C19 | F26 | 123.0° | 120.0° |
| F25 | C24 | C19 | C20 | 155.4° | 60.0° |
| F25 | C24 | F27 | F26 | 113.8° | 119.9° |
| C24 | C19 | C20 | C15 | 173.3° | 180.0° |
| C19 | C24 | F27 | F26 | 123.2° | 120.0° |
| C24 | C19 | C18 | H4 | 4.7° | 0.0° |
| C24 | C19 | C20 | H8 | 6.7° | 0.0° |
| C19 | C20 | C15 | H8 | 180.0° | 180.0° |
| C19 | C20 | C15 | C13 | 179.2° | 180.0° |
| C20 | C19 | C24 | F27 | 85.6° | 180.0° |
| C20 | C19 | C24 | F26 | 32.4° | 60.0° |
| C20 | C19 | C18 | H4 | 177.4° | 180.0° |
| C20 | C15 | C13 | N12 | 173.2° | 0.0° |
| C20 | C15 | C13 | O14 | 7.7° | 180.0° |
| C15 | C13 | N12 | O14 | 179.0° | 180.0° |
| C15 | C13 | N12 | C8 | 178.5° | 174.7° |
| C13 | C15 | C20 | H8 | 0.8° | 0.0° |
| C15 | C13 | N12 | H9 | 1.5° | 5.3° |
| N2 | N1 | N5 | H1 | 180.0° | 179.7° |
| N1 | N2 | C3 | C6 | 178.7° | 179.8° |
| N1 | N2 | C3 | N4 | 0.5° | 0.2° |
| N2 | N1 | N5 | N4 | 0.6° | 0.3° |
| C3 | N2 | N1 | N5 | 0.1° | 0.0° |
| N2 | C3 | C6 | C7 | 21.6° | 179.3° |
| N2 | C3 | C6 | N4 | 178.0° | 179.5° |
| N2 | C3 | N4 | N5 | 0.9° | 0.4° |
| N2 | C3 | C6 | C11 | 159.9° | 0.5° |
| C3 | N2 | N1 | H1 | 179.9° | 179.7° |
| N1 | N5 | N4 | C3 | 0.9° | 0.4° |
| C13 | N12 | C8 | H9 | 180.0° | 180.0° |
| C13 | N12 | C8 | C7 | 150.9° | 33.3° |
| C13 | N12 | C8 | C9 | 30.3° | 146.6° |
| N12 | C8 | C7 | C9 | 178.9° | 180.0° |
| N12 | C8 | C7 | C6 | 179.2° | 180.0° |
| C8 | N12 | C13 | O14 | 2.5° | 5.3° |
| N12 | C8 | C9 | C10 | 178.1° | 180.0° |
| N12 | C8 | C7 | H2 | 0.8° | 0.1° |
| N12 | C8 | C9 | H3 | 1.9° | 0.1° |
| C8 | C7 | C6 | H2 | 180.0° | 179.9° |
| C8 | C7 | C6 | C3 | 178.5° | 179.8° |
| C8 | C7 | C6 | C11 | 0.0° | 0.0° |
| C7 | C8 | C9 | C10 | 3.1° | 0.1° |
| C7 | C8 | C9 | H3 | 176.9° | 180.0° |
| C7 | C8 | N12 | H9 | 29.1° | 146.6° |
| C6 | C7 | C8 | C9 | 2.0° | 0.0° |
| C7 | C6 | C3 | C11 | 178.5° | 179.8° |
| C7 | C6 | C3 | N4 | 156.4° | 0.2° |
| C7 | C6 | C11 | C10 | 0.8° | 0.0° |
| C7 | C6 | C11 | H11 | 179.2° | 180.0° |
| O14 | C13 | N12 | H9 | 177.6° | 174.7° |
| C8 | C9 | C10 | H3 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 2.3° | 0.1° |
| C9 | C8 | C7 | H2 | 178.1° | 180.0° |
| C9 | C8 | N12 | H9 | 149.7° | 33.4° |
| C8 | C9 | C10 | H10 | 177.7° | 180.0° |
| C6 | C3 | N4 | N5 | 179.1° | 180.0° |
| C3 | C6 | C11 | C10 | 179.3° | 179.8° |
| C3 | C6 | C7 | H2 | 1.5° | 0.3° |
| C3 | C6 | C11 | H11 | 0.6° | 0.2° |
| N4 | C3 | C6 | C11 | 22.1° | 180.0° |
| N4 | N5 | N1 | H1 | 179.3° | 179.9° |
| C6 | C11 | C10 | C9 | 0.4° | 0.0° |
| C6 | C11 | C10 | H11 | 180.0° | 180.0° |
| C11 | C6 | C7 | H2 | 180.0° | 179.9° |
| C6 | C11 | C10 | H10 | 179.6° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | H11 | 179.7° | 180.0° |
| C11 | C10 | C9 | H3 | 177.7° | 180.0° |
| H3 | C9 | C10 | H10 | 2.3° | 0.1° |
| H5 | C22 | N23 | H6 | 0.1° | 0.1° |
| H10 | C10 | C11 | H11 | 0.3° | 0.0° |
