F4A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N9 | doub | 1.30Å | 1.38Å | Aromatic |
| C8 | N7 | sing | 1.36Å | 1.38Å | Aromatic |
| N9 | C1 | sing | 1.35Å | 1.45Å | Aromatic |
| N7 | C6 | sing | 1.37Å | 1.34Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.49Å | Aromatic |
| C6 | N5 | sing | 1.33Å | 1.36Å | Aromatic |
| N10 | C2 | sing | 1.38Å | 1.39Å | |
| N10 | C11 | sing | 1.39Å | 1.38Å | |
| C2 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C16 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| N5 | C4 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.36Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C17 | sing | 1.48Å | 1.53Å | |
| N27 | C17 | sing | 1.35Å | 1.33Å | |
| C17 | O26 | doub | 1.22Å | 1.23Å | |
| N27 | H1 | sing | 0.97Å | 1.00Å | |
| N27 | H2 | sing | 0.97Å | 1.00Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| N10 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| N7 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N9 | C8 | N7 | 113.9° | 110.0° |
| C8 | N9 | C1 | 102.1° | 109.5° |
| N9 | C8 | H10 | 123.1° | 125.0° |
| C8 | N7 | C6 | 107.3° | 107.4° |
| C8 | N7 | H9 | 126.3° | 126.3° |
| N7 | C8 | H10 | 123.1° | 125.0° |
| N9 | C1 | C6 | 107.7° | 107.1° |
| N9 | C1 | C2 | 128.5° | 134.7° |
| N7 | C6 | C1 | 107.8° | 106.0° |
| N7 | C6 | N5 | 133.8° | 134.9° |
| C6 | N7 | H9 | 126.3° | 126.3° |
| C6 | C1 | C2 | 120.7° | 118.2° |
| C1 | C6 | N5 | 117.9° | 119.0° |
| C1 | C2 | N10 | 122.0° | 120.8° |
| C1 | C2 | N3 | 113.0° | 118.4° |
| C6 | N5 | C4 | 120.1° | 120.7° |
| C2 | N10 | C11 | 126.6° | 120.0° |
| N10 | C2 | N3 | 124.1° | 120.8° |
| C2 | N10 | H7 | 116.7° | 120.0° |
| N10 | C11 | C16 | 120.2° | 119.9° |
| N10 | C11 | C12 | 121.7° | 119.9° |
| C11 | N10 | H7 | 116.7° | 120.0° |
| C2 | N3 | C4 | 123.6° | 121.2° |
| C11 | C16 | C15 | 120.4° | 120.0° |
| C16 | C11 | C12 | 118.2° | 120.1° |
| C11 | C16 | H4 | 119.8° | 120.0° |
| C16 | C15 | C14 | 121.1° | 120.0° |
| C16 | C15 | H3 | 119.5° | 120.0° |
| C15 | C16 | H4 | 119.8° | 120.0° |
| C11 | C12 | C13 | 121.9° | 120.1° |
| C11 | C12 | H5 | 119.1° | 120.0° |
| N5 | C4 | N3 | 123.2° | 122.5° |
| N5 | C4 | H8 | 118.4° | 118.8° |
| C15 | C14 | C13 | 118.1° | 119.8° |
| C15 | C14 | C17 | 122.3° | 120.1° |
| C14 | C15 | H3 | 119.4° | 120.0° |
| N3 | C4 | H8 | 118.4° | 118.7° |
| C12 | C13 | C14 | 120.3° | 119.9° |
| C13 | C12 | H5 | 119.1° | 119.9° |
| C12 | C13 | H6 | 119.9° | 120.1° |
| C13 | C14 | C17 | 119.5° | 120.1° |
| C14 | C13 | H6 | 119.8° | 120.0° |
| C14 | C17 | N27 | 121.0° | 120.0° |
| C14 | C17 | O26 | 120.6° | 119.9° |
| N27 | C17 | O26 | 118.4° | 120.1° |
| C17 | N27 | H1 | 120.0° | 120.0° |
| C17 | N27 | H2 | 120.0° | 120.1° |
| H1 | N27 | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C8 | N7 | H10 | 180.0° | 180.0° |
| N9 | C8 | N7 | C6 | 0.5° | 0.2° |
| C8 | N9 | C1 | C6 | 10.2° | 0.1° |
| C8 | N9 | C1 | C2 | 170.1° | 179.5° |
| N9 | C8 | N7 | H9 | 179.5° | 179.8° |
| N7 | C8 | N9 | C1 | 6.8° | 0.1° |
| C8 | N7 | C6 | H9 | 180.0° | 180.0° |
| C8 | N7 | C6 | C1 | 6.3° | 0.2° |
| C8 | N7 | C6 | N5 | 177.7° | 180.0° |
| N9 | C1 | C6 | N7 | 10.6° | 0.2° |
| N9 | C1 | C6 | C2 | 161.8° | 179.5° |
| N9 | C1 | C6 | N5 | 176.4° | 180.0° |
| N9 | C1 | C2 | N10 | 18.6° | 0.5° |
| N9 | C1 | C2 | N3 | 171.8° | 179.8° |
| C1 | N9 | C8 | H10 | 173.2° | 180.0° |
| N7 | C6 | C1 | N5 | 173.0° | 179.8° |
| N7 | C6 | C1 | C2 | 172.4° | 179.7° |
| N7 | C6 | N5 | C4 | 178.9° | 180.0° |
| C6 | N7 | C8 | H10 | 179.5° | 179.9° |
| C6 | C1 | C2 | N10 | 176.3° | 179.8° |
| C6 | C1 | C2 | N3 | 14.2° | 0.5° |
| C1 | C6 | N5 | C4 | 8.1° | 0.3° |
| C1 | C6 | N7 | H9 | 173.7° | 179.8° |
| C2 | C1 | C6 | N5 | 14.6° | 0.5° |
| C1 | C2 | N10 | N3 | 168.4° | 179.7° |
| C1 | C2 | N10 | C11 | 168.2° | 174.5° |
| C1 | C2 | N3 | C4 | 8.1° | 0.2° |
| C1 | C2 | N10 | H7 | 11.8° | 5.5° |
| C6 | N5 | C4 | N3 | 2.0° | 0.0° |
| C6 | N5 | C4 | H8 | 178.0° | 180.0° |
| N5 | C6 | N7 | H9 | 2.3° | 0.0° |
| C2 | N10 | C11 | H7 | 180.0° | 179.9° |
| C2 | N10 | C11 | C16 | 145.9° | 33.1° |
| C2 | N10 | C11 | C12 | 34.3° | 146.9° |
| N10 | C2 | N3 | C4 | 177.4° | 179.9° |
| C11 | N10 | C2 | N3 | 0.2° | 5.8° |
| N10 | C11 | C16 | C12 | 179.8° | 180.0° |
| N10 | C11 | C16 | C15 | 179.6° | 180.0° |
| N10 | C11 | C12 | C13 | 179.4° | 180.0° |
| N10 | C11 | C16 | H4 | 0.4° | 0.0° |
| N10 | C11 | C12 | H5 | 0.6° | 0.0° |
| C2 | N3 | C4 | N5 | 2.3° | 0.0° |
| N3 | C2 | N10 | H7 | 179.8° | 174.3° |
| C2 | N3 | C4 | H8 | 177.7° | 180.0° |
| C11 | C16 | C15 | H4 | 180.0° | 180.0° |
| C11 | C16 | C15 | C14 | 0.5° | 0.0° |
| C16 | C11 | C12 | C13 | 0.7° | 0.0° |
| C11 | C16 | C15 | H3 | 179.5° | 179.9° |
| C16 | C11 | C12 | H5 | 179.3° | 180.0° |
| C16 | C11 | N10 | H7 | 34.1° | 146.8° |
| C15 | C16 | C11 | C12 | 0.6° | 0.0° |
| C16 | C15 | C14 | H3 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C16 | C15 | C14 | C17 | 179.4° | 179.7° |
| C11 | C12 | C13 | H5 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.7° | 0.0° |
| C12 | C11 | C16 | H4 | 179.4° | 180.0° |
| C11 | C12 | C13 | H6 | 179.3° | 179.7° |
| C12 | C11 | N10 | H7 | 145.7° | 33.2° |
| N5 | C4 | N3 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.5° | 0.0° |
| C15 | C14 | C13 | C17 | 179.0° | 179.7° |
| C15 | C14 | C17 | N27 | 45.4° | 0.0° |
| C15 | C14 | C17 | O26 | 133.5° | 179.7° |
| C14 | C15 | C16 | H4 | 179.5° | 180.0° |
| C15 | C14 | C13 | H6 | 179.5° | 179.7° |
| C12 | C13 | C14 | H6 | 180.0° | 179.7° |
| C12 | C13 | C14 | C17 | 179.6° | 179.7° |
| C13 | C14 | C17 | N27 | 135.7° | 179.7° |
| C13 | C14 | C17 | O26 | 45.5° | 0.0° |
| C13 | C14 | C15 | H3 | 179.5° | 180.0° |
| C14 | C13 | C12 | H5 | 179.3° | 179.9° |
| C14 | C17 | N27 | O26 | 178.9° | 179.7° |
| C14 | C17 | N27 | H1 | 178.9° | 179.7° |
| C14 | C17 | N27 | H2 | 1.1° | 0.2° |
| C17 | C14 | C15 | H3 | 0.5° | 0.3° |
| C17 | C14 | C13 | H6 | 0.4° | 0.0° |
| C17 | N27 | H1 | H2 | 180.0° | 179.9° |
| O26 | C17 | N27 | H1 | 0.0° | 0.0° |
| O26 | C17 | N27 | H2 | 180.0° | 180.0° |
| H3 | C15 | C16 | H4 | 0.5° | 0.0° |
| H5 | C12 | C13 | H6 | 0.7° | 0.3° |
| H9 | N7 | C8 | H10 | 0.5° | 0.1° |
