CFE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.30Å | 1.36Å | Aromatic |
| N1 | C9 | sing | 1.35Å | 1.35Å | Aromatic |
| C2 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1S | N3 | sing | 1.46Å | 1.48Å | |
| N3 | C10 | sing | 1.39Å | 1.34Å | Aromatic |
| C10 | N4 | sing | 1.35Å | 1.38Å | |
| N4 | C5 | doub | 1.27Å | 1.27Å | |
| C5 | N6 | sing | 1.35Å | 1.28Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | N6 | sing | 1.45Å | 1.47Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C8 | C7 | sing | 1.52Å | 1.52Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.50Å | 1.48Å | |
| C8 | O8 | sing | 1.43Å | 1.43Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | C10 | doub | 1.35Å | 1.47Å | Aromatic |
| O4S | C1S | sing | 1.44Å | 1.43Å | |
| C2S | C1S | sing | 1.55Å | 1.52Å | |
| C1S | H1S | sing | 1.09Å | 1.10Å | |
| C3S | C2S | sing | 1.55Å | 1.51Å | |
| C2S | O2S | sing | 1.43Å | 1.42Å | |
| C2S | H2S | sing | 1.09Å | 1.10Å | |
| O2S | HO2S | sing | 0.97Å | 0.95Å | |
| C4S | C3S | sing | 1.54Å | 1.52Å | |
| O3S | C3S | sing | 1.43Å | 1.43Å | |
| C3S | H3S | sing | 1.09Å | 1.10Å | |
| O3S | HO3S | sing | 0.97Å | 0.95Å | |
| C5S | C4S | sing | 1.53Å | 1.52Å | |
| C4S | O4S | sing | 1.44Å | 1.43Å | |
| C4S | H4S | sing | 1.09Å | 1.10Å | |
| O5S | C5S | sing | 1.43Å | 1.43Å | |
| C5S | H5S | sing | 1.09Å | 1.10Å | |
| C5S | H5SA | sing | 1.09Å | 1.10Å | |
| O5S | HO5S | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C9 | 110.8° | 109.8° |
| N1 | C2 | N3 | 110.7° | 108.7° |
| N1 | C2 | H2 | 124.6° | 125.7° |
| N1 | C9 | C8 | 129.1° | 123.4° |
| N1 | C9 | C10 | 101.8° | 108.0° |
| N3 | C2 | H2 | 124.6° | 125.6° |
| C2 | N3 | C1S | 126.3° | 126.4° |
| C2 | N3 | C10 | 105.9° | 107.1° |
| C1S | N3 | C10 | 127.8° | 126.4° |
| N3 | C1S | O4S | 110.8° | 110.6° |
| N3 | C1S | C2S | 108.0° | 110.7° |
| N3 | C1S | H1S | 109.0° | 110.6° |
| N3 | C10 | N4 | 124.9° | 122.8° |
| N3 | C10 | C9 | 110.8° | 106.3° |
| C10 | N4 | C5 | 127.9° | 129.4° |
| N4 | C10 | C9 | 124.2° | 130.8° |
| N4 | C5 | N6 | 131.0° | 126.4° |
| N4 | C5 | H5 | 114.5° | 116.9° |
| N6 | C5 | H5 | 114.5° | 116.7° |
| C5 | N6 | C7 | 131.9° | 124.3° |
| C5 | N6 | HN6 | 114.0° | 117.9° |
| C7 | N6 | HN6 | 114.0° | 117.8° |
| N6 | C7 | C8 | 113.2° | 111.4° |
| N6 | C7 | H7 | 108.3° | 109.1° |
| N6 | C7 | H7A | 108.2° | 109.1° |
| C8 | C7 | H7 | 108.2° | 109.1° |
| C8 | C7 | H7A | 108.3° | 109.0° |
| C7 | C8 | C9 | 109.1° | 111.7° |
| C7 | C8 | O8 | 109.9° | 109.0° |
| C7 | C8 | H8 | 110.7° | 109.0° |
| H7 | C7 | H7A | 110.7° | 109.0° |
| C9 | C8 | O8 | 113.0° | 109.1° |
| C9 | C8 | H8 | 107.5° | 109.0° |
| C8 | C9 | C10 | 129.1° | 128.6° |
| O8 | C8 | H8 | 106.6° | 109.0° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| O4S | C1S | C2S | 107.6° | 103.6° |
| O4S | C1S | H1S | 109.4° | 110.6° |
| C1S | O4S | C4S | 109.5° | 106.9° |
| C2S | C1S | H1S | 112.2° | 110.6° |
| C1S | C2S | C3S | 105.7° | 102.1° |
| C1S | C2S | O2S | 108.9° | 110.9° |
| C1S | C2S | H2S | 112.5° | 110.9° |
| C3S | C2S | O2S | 110.3° | 110.9° |
| C3S | C2S | H2S | 111.2° | 111.0° |
| C2S | C3S | C4S | 104.4° | 104.1° |
| C2S | C3S | O3S | 110.9° | 110.5° |
| C2S | C3S | H3S | 112.1° | 110.5° |
| O2S | C2S | H2S | 108.1° | 110.7° |
| C2S | O2S | HO2S | 109.5° | 114.1° |
| C4S | C3S | O3S | 110.1° | 110.6° |
| C4S | C3S | H3S | 112.9° | 110.5° |
| C3S | C4S | C5S | 112.0° | 109.9° |
| C3S | C4S | O4S | 106.4° | 107.4° |
| C3S | C4S | H4S | 110.2° | 109.9° |
| O3S | C3S | H3S | 106.6° | 110.5° |
| C3S | O3S | HO3S | 109.5° | 114.0° |
| C5S | C4S | O4S | 110.6° | 109.9° |
| C5S | C4S | H4S | 106.0° | 110.0° |
| C4S | C5S | O5S | 107.8° | 109.5° |
| C4S | C5S | H5S | 110.0° | 109.5° |
| C4S | C5S | H5SA | 110.0° | 109.5° |
| O4S | C4S | H4S | 111.6° | 109.8° |
| O5S | C5S | H5S | 110.0° | 109.4° |
| O5S | C5S | H5SA | 110.0° | 109.5° |
| C5S | O5S | HO5S | 109.5° | 114.0° |
| H5S | C5S | H5SA | 108.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C1S | 179.1° | 179.8° |
| N1 | C2 | N3 | C10 | 1.3° | 0.2° |
| C2 | N1 | C9 | C8 | 179.3° | 179.4° |
| C2 | N1 | C9 | C10 | 1.1° | 0.3° |
| C9 | N1 | C2 | N3 | 0.0° | 0.0° |
| C9 | N1 | C2 | H2 | 180.0° | 180.0° |
| N1 | C9 | C10 | N3 | 2.0° | 0.4° |
| N1 | C9 | C10 | N4 | 178.3° | 179.4° |
| N1 | C9 | C8 | C7 | 132.5° | 148.1° |
| N1 | C9 | C8 | C10 | 177.7° | 179.7° |
| N1 | C9 | C8 | O8 | 105.0° | 91.3° |
| N1 | C9 | C8 | H8 | 12.4° | 27.6° |
| C2 | N3 | C1S | C10 | 177.4° | 179.9° |
| C2 | N3 | C10 | N4 | 178.4° | 179.4° |
| C2 | N3 | C10 | C9 | 2.0° | 0.4° |
| C2 | N3 | C1S | O4S | 39.8° | 21.5° |
| C2 | N3 | C1S | C2S | 77.8° | 92.7° |
| C2 | N3 | C1S | H1S | 160.2° | 144.4° |
| H2 | C2 | N3 | C1S | 0.9° | 0.2° |
| H2 | C2 | N3 | C10 | 178.7° | 179.8° |
| C1S | N3 | C10 | N4 | 3.8° | 0.5° |
| C1S | N3 | C10 | C9 | 179.8° | 179.7° |
| N3 | C1S | O4S | C2S | 117.8° | 118.6° |
| N3 | C1S | O4S | H1S | 120.1° | 122.9° |
| N3 | C1S | C2S | H1S | 120.1° | 122.9° |
| N3 | C1S | C2S | C3S | 117.4° | 155.5° |
| N3 | C1S | C2S | O2S | 124.1° | 86.3° |
| N3 | C1S | C2S | H2S | 4.2° | 37.2° |
| N3 | C1S | O4S | C4S | 131.8° | 158.4° |
| N3 | C10 | N4 | C9 | 175.9° | 179.8° |
| N3 | C10 | N4 | C5 | 163.3° | 178.0° |
| N3 | C10 | C9 | C8 | 179.8° | 179.3° |
| C10 | N3 | C1S | O4S | 142.9° | 158.6° |
| C10 | N3 | C1S | C2S | 99.6° | 87.2° |
| C10 | N3 | C1S | H1S | 22.5° | 35.7° |
| C10 | N4 | C5 | N6 | 1.3° | 2.0° |
| C10 | N4 | C5 | H5 | 178.7° | 178.0° |
| N4 | C10 | C9 | C8 | 3.5° | 0.9° |
| N4 | C5 | N6 | H5 | 180.0° | 180.0° |
| N4 | C5 | N6 | C7 | 1.5° | 36.0° |
| N4 | C5 | N6 | HN6 | 178.4° | 143.9° |
| C5 | N4 | C10 | C9 | 20.8° | 1.9° |
| C5 | N6 | C7 | HN6 | 180.0° | 180.0° |
| C5 | N6 | C7 | C8 | 45.5° | 73.6° |
| C5 | N6 | C7 | H7 | 74.5° | 46.9° |
| C5 | N6 | C7 | H7A | 165.5° | 166.0° |
| H5 | C5 | N6 | C7 | 178.4° | 143.9° |
| H5 | C5 | N6 | HN6 | 1.6° | 36.1° |
| N6 | C7 | C8 | H7 | 120.0° | 120.5° |
| N6 | C7 | C8 | H7A | 120.0° | 120.5° |
| N6 | C7 | H7 | H7A | 118.4° | 119.1° |
| N6 | C7 | C8 | C9 | 67.0° | 65.8° |
| N6 | C7 | C8 | O8 | 57.3° | 54.8° |
| N6 | C7 | C8 | H8 | 174.9° | 173.7° |
| HN6 | N6 | C7 | C8 | 134.5° | 106.4° |
| HN6 | N6 | C7 | H7 | 105.5° | 133.1° |
| HN6 | N6 | C7 | H7A | 14.4° | 14.0° |
| C8 | C7 | H7 | H7A | 118.5° | 119.0° |
| C7 | C8 | C9 | O8 | 122.6° | 120.5° |
| C7 | C8 | C9 | H8 | 120.1° | 120.6° |
| C7 | C8 | O8 | H8 | 120.0° | 118.9° |
| C7 | C8 | O8 | HO8 | 180.0° | 60.0° |
| C7 | C8 | C9 | C10 | 45.2° | 32.2° |
| H7 | C7 | C8 | C9 | 53.0° | 54.7° |
| H7 | C7 | C8 | O8 | 177.3° | 175.3° |
| H7 | C7 | C8 | H8 | 65.1° | 65.8° |
| H7A | C7 | C8 | C9 | 173.0° | 173.7° |
| H7A | C7 | C8 | O8 | 62.7° | 65.7° |
| H7A | C7 | C8 | H8 | 54.9° | 53.2° |
| C9 | C8 | O8 | H8 | 117.9° | 118.9° |
| C9 | C8 | O8 | HO8 | 57.9° | 177.8° |
| O8 | C8 | C9 | C10 | 77.3° | 88.3° |
| H8 | C8 | O8 | HO8 | 60.0° | 58.9° |
| H8 | C8 | C9 | C10 | 165.3° | 152.8° |
| O4S | C1S | C2S | H1S | 120.3° | 118.5° |
| O4S | C1S | C2S | C3S | 2.2° | 36.9° |
| O4S | C1S | C2S | O2S | 116.3° | 155.1° |
| O4S | C1S | C2S | H2S | 123.8° | 81.4° |
| C1S | O4S | C4S | C3S | 24.7° | 26.3° |
| C1S | O4S | C4S | C5S | 146.6° | 145.8° |
| C1S | O4S | C4S | H4S | 95.6° | 93.1° |
| C1S | C2S | C3S | O2S | 117.6° | 118.2° |
| C1S | C2S | C3S | H2S | 122.4° | 118.3° |
| C1S | C2S | O2S | H2S | 122.6° | 123.6° |
| C1S | C2S | O2S | HO2S | 180.0° | 180.0° |
| C1S | C2S | C3S | C4S | 16.3° | 20.9° |
| C1S | C2S | C3S | O3S | 134.8° | 97.9° |
| C1S | C2S | C3S | H3S | 106.2° | 139.5° |
| C2S | C1S | O4S | C4S | 14.0° | 39.8° |
| H1S | C1S | C2S | C3S | 122.5° | 81.6° |
| H1S | C1S | C2S | O2S | 4.0° | 36.6° |
| H1S | C1S | C2S | H2S | 115.9° | 160.1° |
| H1S | C1S | O4S | C4S | 108.0° | 78.7° |
| C3S | C2S | O2S | H2S | 121.8° | 123.6° |
| C3S | C2S | O2S | HO2S | 64.4° | 67.2° |
| C2S | C3S | C4S | O3S | 119.0° | 118.7° |
| C2S | C3S | C4S | H3S | 122.0° | 118.7° |
| C2S | C3S | O3S | H3S | 122.3° | 122.6° |
| C2S | C3S | O3S | HO3S | 180.0° | 179.9° |
| C2S | C3S | C4S | C5S | 146.0° | 121.5° |
| C2S | C3S | C4S | O4S | 25.0° | 1.9° |
| C2S | C3S | C4S | H4S | 96.2° | 117.4° |
| O2S | C2S | C3S | C4S | 101.3° | 139.1° |
| O2S | C2S | C3S | O3S | 17.2° | 20.3° |
| O2S | C2S | C3S | H3S | 136.2° | 102.2° |
| H2S | C2S | O2S | HO2S | 57.4° | 56.4° |
| H2S | C2S | C3S | C4S | 138.7° | 97.4° |
| H2S | C2S | C3S | O3S | 102.7° | 143.8° |
| H2S | C2S | C3S | H3S | 16.3° | 21.3° |
| C4S | C3S | O3S | H3S | 122.8° | 122.7° |
| C4S | C3S | O3S | HO3S | 65.0° | 65.2° |
| C3S | C4S | C5S | O4S | 118.6° | 118.0° |
| C3S | C4S | C5S | H4S | 120.2° | 121.1° |
| C3S | C4S | O4S | H4S | 120.3° | 119.4° |
| C3S | C4S | C5S | O5S | 168.5° | 174.9° |
| C3S | C4S | C5S | H5S | 48.5° | 55.0° |
| C3S | C4S | C5S | H5SA | 71.5° | 65.0° |
| O3S | C3S | C4S | C5S | 94.9° | 119.9° |
| O3S | C3S | C4S | O4S | 144.0° | 120.6° |
| O3S | C3S | C4S | H4S | 22.8° | 1.3° |
| H3S | C3S | O3S | HO3S | 57.7° | 57.5° |
| H3S | C3S | C4S | C5S | 24.1° | 2.8° |
| H3S | C3S | C4S | O4S | 97.0° | 116.7° |
| H3S | C3S | C4S | H4S | 141.8° | 123.9° |
| C5S | C4S | O4S | H4S | 117.8° | 121.1° |
| C4S | C5S | O5S | H5S | 120.0° | 120.0° |
| C4S | C5S | O5S | H5SA | 120.0° | 120.0° |
| C4S | C5S | H5S | H5SA | 120.7° | 120.1° |
| C4S | C5S | O5S | HO5S | 180.0° | 180.0° |
| O4S | C4S | C5S | O5S | 72.9° | 67.1° |
| O4S | C4S | C5S | H5S | 167.1° | 173.0° |
| O4S | C4S | C5S | H5SA | 47.1° | 52.9° |
| H4S | C4S | C5S | O5S | 48.2° | 53.9° |
| H4S | C4S | C5S | H5S | 71.8° | 66.1° |
| H4S | C4S | C5S | H5SA | 168.2° | 173.9° |
| O5S | C5S | H5S | H5SA | 120.7° | 120.0° |
| H5S | C5S | O5S | HO5S | 60.0° | 60.1° |
| H5SA | C5S | O5S | HO5S | 60.0° | 59.9° |
