FWD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.42Å | |
| N1 | C6 | sing | 1.37Å | 1.36Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C2 | O2 | doub | 1.22Å | 1.21Å | |
| C2 | N3 | sing | 1.35Å | 1.41Å | |
| N3 | C4 | sing | 1.35Å | 1.37Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | O4 | doub | 1.22Å | 1.21Å | |
| C4 | C5 | sing | 1.42Å | 1.50Å | |
| C5 | F5 | sing | 1.35Å | 1.34Å | |
| C5 | C6 | doub | 1.35Å | 1.35Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | N8 | sing | 1.47Å | 1.50Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N8 | H81 | sing | 1.01Å | 1.00Å | |
| N8 | H82 | sing | 1.01Å | 1.00Å | |
| C9 | O91 | doub | 1.21Å | 1.21Å | |
| C9 | O92 | sing | 1.34Å | 1.29Å | |
| O92 | H92O | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.4° | 120.6° |
| C2 | N1 | C7 | 118.8° | 119.7° |
| N1 | C2 | O2 | 124.6° | 119.5° |
| N1 | C2 | N3 | 113.8° | 120.9° |
| C6 | N1 | C7 | 118.8° | 119.7° |
| N1 | C6 | C5 | 123.0° | 119.6° |
| N1 | C6 | H6 | 118.5° | 120.2° |
| N1 | C7 | C8 | 114.3° | 109.4° |
| N1 | C7 | H71 | 108.3° | 109.5° |
| N1 | C7 | H72 | 108.3° | 109.4° |
| O2 | C2 | N3 | 121.7° | 119.6° |
| C2 | N3 | C4 | 127.8° | 120.3° |
| C2 | N3 | H3 | 116.1° | 119.8° |
| C4 | N3 | H3 | 116.1° | 119.9° |
| N3 | C4 | O4 | 123.2° | 120.3° |
| N3 | C4 | C5 | 113.9° | 119.4° |
| O4 | C4 | C5 | 122.9° | 120.3° |
| C4 | C5 | F5 | 117.9° | 120.5° |
| C4 | C5 | C6 | 119.2° | 119.1° |
| F5 | C5 | C6 | 122.9° | 120.4° |
| C5 | C6 | H6 | 118.5° | 120.2° |
| C8 | C7 | H71 | 108.3° | 109.5° |
| C8 | C7 | H72 | 108.2° | 109.5° |
| C7 | C8 | N8 | 110.6° | 109.5° |
| C7 | C8 | C9 | 113.8° | 109.4° |
| C7 | C8 | H8 | 107.0° | 109.5° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| N8 | C8 | C9 | 110.8° | 109.5° |
| N8 | C8 | H8 | 107.3° | 109.5° |
| C8 | N8 | H81 | 109.5° | 111.0° |
| C8 | N8 | H82 | 109.5° | 111.0° |
| C9 | C8 | H8 | 107.0° | 109.4° |
| C8 | C9 | O91 | 118.7° | 120.0° |
| C8 | C9 | O92 | 114.2° | 120.0° |
| H81 | N8 | H82 | 109.5° | 110.9° |
| O91 | C9 | O92 | 127.0° | 120.0° |
| C9 | O92 | H92O | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | C7 | 176.0° | 179.7° |
| N1 | C2 | O2 | N3 | 179.7° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| N1 | C2 | N3 | H3 | 179.9° | 180.0° |
| C2 | N1 | C6 | C5 | 2.2° | 0.0° |
| C2 | N1 | C6 | H6 | 177.8° | 180.0° |
| C2 | N1 | C7 | C8 | 67.9° | 90.0° |
| C2 | N1 | C7 | H71 | 52.8° | 150.0° |
| C2 | N1 | C7 | H72 | 171.4° | 29.9° |
| C6 | N1 | C2 | O2 | 178.9° | 180.0° |
| C6 | N1 | C2 | N3 | 0.9° | 0.0° |
| N1 | C6 | C5 | C4 | 2.4° | 0.0° |
| N1 | C6 | C5 | F5 | 180.0° | 180.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | N1 | C7 | C8 | 108.3° | 90.3° |
| C6 | N1 | C7 | H71 | 131.0° | 29.7° |
| C6 | N1 | C7 | H72 | 12.4° | 149.8° |
| C7 | N1 | C2 | O2 | 2.9° | 0.3° |
| C7 | N1 | C2 | N3 | 176.9° | 179.7° |
| C7 | N1 | C6 | C5 | 178.2° | 179.7° |
| C7 | N1 | C6 | H6 | 1.8° | 0.2° |
| N1 | C7 | C8 | H71 | 120.7° | 120.0° |
| N1 | C7 | C8 | H72 | 120.7° | 119.9° |
| N1 | C7 | H71 | H72 | 117.8° | 120.0° |
| N1 | C7 | C8 | N8 | 77.0° | 55.0° |
| N1 | C7 | C8 | C9 | 157.6° | 175.0° |
| N1 | C7 | C8 | H8 | 39.6° | 65.1° |
| O2 | C2 | N3 | C4 | 179.9° | 180.0° |
| O2 | C2 | N3 | H3 | 0.1° | 0.0° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| C2 | N3 | C4 | O4 | 179.0° | 179.9° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| N3 | C4 | O4 | C5 | 178.7° | 179.9° |
| N3 | C4 | C5 | F5 | 179.1° | 180.0° |
| N3 | C4 | C5 | C6 | 1.3° | 0.0° |
| H3 | N3 | C4 | O4 | 1.1° | 0.1° |
| H3 | N3 | C4 | C5 | 179.9° | 180.0° |
| O4 | C4 | C5 | F5 | 2.1° | 0.1° |
| O4 | C4 | C5 | C6 | 179.8° | 180.0° |
| C4 | C5 | F5 | C6 | 177.7° | 180.0° |
| C4 | C5 | C6 | H6 | 177.6° | 180.0° |
| F5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C8 | C7 | H71 | H72 | 117.8° | 120.0° |
| C7 | C8 | N8 | C9 | 127.2° | 120.0° |
| C7 | C8 | N8 | H8 | 116.4° | 120.0° |
| C7 | C8 | C9 | H8 | 118.0° | 119.9° |
| C7 | C8 | N8 | H81 | 180.0° | 176.1° |
| C7 | C8 | N8 | H82 | 60.0° | 60.0° |
| C7 | C8 | C9 | O91 | 126.2° | 100.0° |
| C7 | C8 | C9 | O92 | 51.3° | 80.0° |
| H71 | C7 | C8 | N8 | 162.3° | 175.0° |
| H71 | C7 | C8 | C9 | 36.8° | 65.0° |
| H71 | C7 | C8 | H8 | 81.1° | 54.9° |
| H72 | C7 | C8 | N8 | 43.7° | 64.9° |
| H72 | C7 | C8 | C9 | 81.7° | 55.1° |
| H72 | C7 | C8 | H8 | 160.3° | 175.0° |
| N8 | C8 | C9 | H8 | 116.6° | 120.1° |
| C8 | N8 | H81 | H82 | 120.0° | 124.0° |
| N8 | C8 | C9 | O91 | 0.8° | 20.0° |
| N8 | C8 | C9 | O92 | 176.7° | 160.0° |
| C9 | C8 | N8 | H81 | 52.8° | 63.9° |
| C9 | C8 | N8 | H82 | 67.2° | 60.0° |
| C8 | C9 | O91 | O92 | 177.2° | 180.0° |
| C8 | C9 | O92 | H92O | 177.3° | 180.0° |
| H8 | C8 | N8 | H81 | 63.6° | 56.1° |
| H8 | C8 | N8 | H82 | 176.4° | 180.0° |
| H8 | C8 | C9 | O91 | 115.8° | 140.0° |
| H8 | C8 | C9 | O92 | 66.7° | 39.9° |
| O91 | C9 | O92 | H92O | 0.0° | 0.0° |
