1FE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C9 | sing | 1.47Å | 1.44Å | |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C9 | C1 | sing | 1.51Å | 1.49Å | |
| C1 | N1 | sing | 1.35Å | 1.43Å | |
| N1 | C2 | sing | 1.40Å | 1.44Å | |
| C8 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.47Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.53Å | Aromatic |
| N3 | C7 | sing | 1.39Å | 1.44Å | |
| N3 | C6 | sing | 1.35Å | 1.36Å | |
| C7 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | O2 | doub | 1.22Å | 1.38Å | |
| C6 | N2 | sing | 1.35Å | 1.36Å | |
| C5 | C4 | sing | 1.39Å | 1.47Å | Aromatic |
| C5 | N2 | sing | 1.39Å | 1.46Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N4 | H9 | sing | 1.01Å | 1.00Å | |
| N4 | H10 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C9 | C1 | 109.5° | 109.4° |
| N4 | C9 | H7 | 109.5° | 109.5° |
| N4 | C9 | H8 | 109.5° | 109.5° |
| C9 | N4 | H9 | 109.5° | 111.0° |
| C9 | N4 | H10 | 109.4° | 111.0° |
| O1 | C1 | C9 | 119.2° | 120.0° |
| O1 | C1 | N1 | 122.2° | 120.0° |
| C9 | C1 | N1 | 118.6° | 120.0° |
| C1 | C9 | H7 | 109.5° | 109.5° |
| C1 | C9 | H8 | 109.5° | 109.5° |
| C1 | N1 | C2 | 128.5° | 120.0° |
| C1 | N1 | H6 | 115.8° | 120.0° |
| N1 | C2 | C8 | 121.6° | 119.9° |
| N1 | C2 | C3 | 118.9° | 120.0° |
| C2 | N1 | H6 | 115.8° | 120.0° |
| C2 | C8 | C7 | 119.6° | 119.8° |
| C8 | C2 | C3 | 119.5° | 120.1° |
| C2 | C8 | H5 | 120.2° | 120.1° |
| C8 | C7 | N3 | 134.2° | 133.2° |
| C8 | C7 | C5 | 121.3° | 119.9° |
| C7 | C8 | H5 | 120.2° | 120.1° |
| C2 | C3 | C4 | 120.8° | 120.2° |
| C2 | C3 | H4 | 119.6° | 119.8° |
| C7 | N3 | C6 | 113.5° | 108.4° |
| N3 | C7 | C5 | 104.5° | 106.9° |
| C7 | N3 | H2 | 123.3° | 125.9° |
| N3 | C6 | O2 | 126.6° | 125.2° |
| N3 | C6 | N2 | 104.8° | 109.7° |
| C6 | N3 | H2 | 123.3° | 125.8° |
| C7 | C5 | C4 | 119.2° | 120.0° |
| C7 | C5 | N2 | 104.4° | 106.8° |
| C3 | C4 | C5 | 119.6° | 119.9° |
| C3 | C4 | H3 | 120.2° | 120.0° |
| C4 | C3 | H4 | 119.6° | 119.9° |
| O2 | C6 | N2 | 128.6° | 125.2° |
| C6 | N2 | C5 | 112.9° | 108.3° |
| C6 | N2 | H1 | 123.5° | 125.8° |
| C4 | C5 | N2 | 136.4° | 133.2° |
| C5 | C4 | H3 | 120.2° | 120.0° |
| C5 | N2 | H1 | 123.6° | 125.9° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H9 | N4 | H10 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C9 | C1 | O1 | 3.6° | 0.0° |
| N4 | C9 | C1 | H7 | 120.0° | 120.0° |
| N4 | C9 | C1 | H8 | 120.0° | 120.0° |
| N4 | C9 | C1 | N1 | 176.0° | 180.0° |
| N4 | C9 | H7 | H8 | 120.0° | 120.0° |
| C9 | N4 | H9 | H10 | 120.0° | 124.0° |
| O1 | C1 | C9 | N1 | 179.6° | 180.0° |
| O1 | C1 | N1 | C2 | 0.7° | 4.6° |
| O1 | C1 | N1 | H6 | 179.3° | 175.4° |
| O1 | C1 | C9 | H7 | 123.6° | 120.0° |
| O1 | C1 | C9 | H8 | 116.4° | 120.0° |
| C9 | C1 | N1 | C2 | 179.7° | 175.3° |
| C9 | C1 | N1 | H6 | 0.3° | 4.6° |
| C1 | C9 | H7 | H8 | 120.0° | 120.0° |
| C1 | C9 | N4 | H9 | 180.0° | 56.0° |
| C1 | C9 | N4 | H10 | 60.0° | 180.0° |
| C1 | N1 | C2 | H6 | 180.0° | 179.9° |
| C1 | N1 | C2 | C8 | 10.9° | 35.1° |
| C1 | N1 | C2 | C3 | 168.7° | 144.7° |
| N1 | C1 | C9 | H7 | 56.1° | 60.0° |
| N1 | C1 | C9 | H8 | 63.9° | 60.0° |
| N1 | C2 | C8 | C3 | 179.6° | 179.8° |
| N1 | C2 | C8 | C7 | 179.2° | 180.0° |
| N1 | C2 | C3 | C4 | 179.5° | 179.9° |
| N1 | C2 | C3 | H4 | 0.5° | 0.1° |
| N1 | C2 | C8 | H5 | 0.8° | 0.2° |
| C2 | C8 | C7 | H5 | 180.0° | 179.8° |
| C2 | C8 | C7 | N3 | 179.8° | 180.0° |
| C2 | C8 | C7 | C5 | 0.4° | 0.2° |
| C8 | C2 | C3 | C4 | 0.1° | 0.0° |
| C8 | C2 | C3 | H4 | 179.9° | 179.9° |
| C8 | C2 | N1 | H6 | 169.1° | 144.9° |
| C7 | C8 | C2 | C3 | 0.4° | 0.2° |
| C8 | C7 | N3 | C5 | 179.8° | 179.8° |
| C8 | C7 | N3 | C6 | 179.6° | 180.0° |
| C8 | C7 | C5 | C4 | 0.2° | 0.1° |
| C8 | C7 | C5 | N2 | 179.8° | 179.9° |
| C8 | C7 | N3 | H2 | 0.5° | 0.2° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | H3 | 179.8° | 180.0° |
| C3 | C2 | C8 | H5 | 179.6° | 180.0° |
| C3 | C2 | N1 | H6 | 11.3° | 35.2° |
| C7 | N3 | C6 | H2 | 180.0° | 179.8° |
| C7 | N3 | C6 | O2 | 179.9° | 179.9° |
| C7 | N3 | C6 | N2 | 0.3° | 0.2° |
| N3 | C7 | C5 | C4 | 180.0° | 180.0° |
| N3 | C7 | C5 | N2 | 0.1° | 0.0° |
| N3 | C7 | C8 | H5 | 0.2° | 0.2° |
| C6 | N3 | C7 | C5 | 0.2° | 0.2° |
| N3 | C6 | O2 | N2 | 179.7° | 179.7° |
| N3 | C6 | N2 | C5 | 0.2° | 0.2° |
| N3 | C6 | N2 | H1 | 179.7° | 179.8° |
| C7 | C5 | C4 | C3 | 0.1° | 0.0° |
| C7 | C5 | N2 | C6 | 0.1° | 0.1° |
| C7 | C5 | C4 | N2 | 179.9° | 180.0° |
| C7 | C5 | N2 | H1 | 179.9° | 179.9° |
| C5 | C7 | N3 | H2 | 179.8° | 180.0° |
| C7 | C5 | C4 | H3 | 179.8° | 179.9° |
| C5 | C7 | C8 | H5 | 179.6° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | N2 | 180.0° | 180.0° |
| O2 | C6 | N2 | C5 | 180.0° | 179.9° |
| O2 | C6 | N2 | H1 | 0.0° | 0.0° |
| O2 | C6 | N3 | H2 | 0.1° | 0.2° |
| C6 | N2 | C5 | C4 | 179.8° | 179.9° |
| C6 | N2 | C5 | H1 | 180.0° | 180.0° |
| N2 | C6 | N3 | H2 | 179.7° | 179.9° |
| C4 | C5 | N2 | H1 | 0.2° | 0.1° |
| C5 | C4 | C3 | H4 | 179.8° | 180.0° |
| N2 | C5 | C4 | H3 | 0.0° | 0.1° |
| H3 | C4 | C3 | H4 | 0.2° | 0.1° |
| H7 | C9 | N4 | H9 | 60.0° | 64.0° |
| H7 | C9 | N4 | H10 | 60.0° | 60.0° |
| H8 | C9 | N4 | H9 | 60.0° | 176.0° |
| H8 | C9 | N4 | H10 | 180.0° | 60.0° |
