DCF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.30Å | 1.32Å | Aromatic |
| N1 | C9 | sing | 1.35Å | 1.40Å | Aromatic |
| C2 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| N3 | C1S | sing | 1.46Å | 1.47Å | |
| C9 | C10 | doub | 1.35Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.50Å | 1.48Å | |
| C10 | N4 | sing | 1.35Å | 1.38Å | |
| N4 | C5 | doub | 1.27Å | 1.28Å | |
| C5 | N6 | sing | 1.35Å | 1.34Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| N6 | C7 | sing | 1.45Å | 1.46Å | |
| N6 | HN6 | sing | 0.97Å | 1.02Å | |
| C7 | C8 | sing | 1.52Å | 1.51Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | O8 | sing | 1.43Å | 1.60Å | |
| C8 | H8 | sing | 1.09Å | 1.12Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C2S | C3S | sing | 1.55Å | 1.52Å | |
| C2S | C1S | sing | 1.54Å | 1.55Å | |
| C2S | H2S1 | sing | 1.09Å | 1.12Å | |
| C2S | H2S2 | sing | 1.09Å | 1.11Å | |
| C3S | O3S | sing | 1.43Å | 1.43Å | |
| C3S | C4S | sing | 1.55Å | 1.51Å | |
| C3S | H3S | sing | 1.09Å | 1.12Å | |
| O3S | HO3 | sing | 0.97Å | 0.95Å | |
| O5S | C5S | sing | 1.43Å | 1.41Å | |
| O5S | HO5 | sing | 0.97Å | 0.95Å | |
| C5S | C4S | sing | 1.53Å | 1.53Å | |
| C5S | H5S1 | sing | 1.09Å | 1.11Å | |
| C5S | H5S2 | sing | 1.09Å | 1.12Å | |
| C4S | O4S | sing | 1.44Å | 1.43Å | |
| C4S | H4S | sing | 1.09Å | 1.11Å | |
| O4S | C1S | sing | 1.44Å | 1.44Å | |
| C1S | H1S | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C9 | 106.1° | 109.7° |
| N1 | C2 | N3 | 111.4° | 108.7° |
| N1 | C2 | H2 | 123.1° | 125.6° |
| N1 | C9 | C10 | 109.8° | 108.0° |
| N1 | C9 | C8 | 120.4° | 123.4° |
| N3 | C2 | H2 | 125.4° | 125.6° |
| C2 | N3 | C10 | 107.2° | 107.1° |
| C2 | N3 | C1S | 126.9° | 126.4° |
| C10 | N3 | C1S | 124.8° | 126.4° |
| N3 | C10 | C9 | 105.4° | 106.4° |
| N3 | C10 | N4 | 117.3° | 122.9° |
| N3 | C1S | C2S | 116.5° | 110.1° |
| N3 | C1S | O4S | 106.7° | 109.9° |
| N3 | C1S | H1S | 105.9° | 109.8° |
| C10 | C9 | C8 | 128.1° | 128.6° |
| C9 | C10 | N4 | 135.4° | 130.8° |
| C9 | C8 | C7 | 112.3° | 111.8° |
| C9 | C8 | O8 | 114.8° | 109.0° |
| C9 | C8 | H8 | 103.2° | 109.0° |
| C10 | N4 | C5 | 122.9° | 129.4° |
| N4 | C5 | N6 | 129.2° | 126.4° |
| N4 | C5 | H5 | 112.8° | 116.8° |
| N6 | C5 | H5 | 118.0° | 116.8° |
| C5 | N6 | C7 | 127.6° | 124.4° |
| C5 | N6 | HN6 | 105.9° | 117.8° |
| C7 | N6 | HN6 | 105.8° | 117.8° |
| N6 | C7 | C8 | 113.0° | 111.3° |
| N6 | C7 | H71 | 111.0° | 109.0° |
| N6 | C7 | H72 | 111.0° | 109.1° |
| C8 | C7 | H71 | 110.9° | 109.1° |
| C8 | C7 | H72 | 110.9° | 109.2° |
| C7 | C8 | O8 | 108.2° | 108.9° |
| C7 | C8 | H8 | 110.4° | 109.0° |
| H71 | C7 | H72 | 99.4° | 109.1° |
| O8 | C8 | H8 | 107.7° | 109.0° |
| C8 | O8 | HO8 | 114.8° | 106.8° |
| C3S | C2S | C1S | 103.4° | 104.2° |
| C3S | C2S | H2S1 | 114.5° | 110.3° |
| C3S | C2S | H2S2 | 114.5° | 110.6° |
| C2S | C3S | O3S | 111.2° | 110.9° |
| C2S | C3S | C4S | 102.5° | 102.0° |
| C2S | C3S | H3S | 113.3° | 110.9° |
| C1S | C2S | H2S1 | 114.5° | 110.5° |
| C1S | C2S | H2S2 | 114.5° | 110.4° |
| C2S | C1S | O4S | 107.1° | 107.3° |
| C2S | C1S | H1S | 105.5° | 109.9° |
| H2S1 | C2S | H2S2 | 96.0° | 110.6° |
| O3S | C3S | C4S | 110.8° | 111.2° |
| O3S | C3S | H3S | 105.4° | 110.8° |
| C3S | O3S | HO3 | 111.2° | 106.8° |
| C4S | C3S | H3S | 113.8° | 110.7° |
| C3S | C4S | C5S | 111.9° | 110.6° |
| C3S | C4S | O4S | 105.5° | 103.6° |
| C3S | C4S | H4S | 111.8° | 110.6° |
| C5S | O5S | HO5 | 112.0° | 106.8° |
| O5S | C5S | C4S | 111.9° | 109.4° |
| O5S | C5S | H5S1 | 111.3° | 109.4° |
| O5S | C5S | H5S2 | 111.3° | 109.4° |
| C4S | C5S | H5S1 | 111.4° | 109.5° |
| C4S | C5S | H5S2 | 111.3° | 109.5° |
| C5S | C4S | O4S | 112.9° | 110.7° |
| C5S | C4S | H4S | 104.2° | 110.5° |
| H5S1 | C5S | H5S2 | 99.1° | 109.6° |
| O4S | C4S | H4S | 110.7° | 110.6° |
| C4S | O4S | C1S | 107.6° | 107.0° |
| O4S | C1S | H1S | 115.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 179.9° |
| N1 | C2 | N3 | C10 | 0.3° | 0.1° |
| N1 | C2 | N3 | C1S | 168.2° | 179.6° |
| C2 | N1 | C9 | C10 | 0.3° | 0.2° |
| C2 | N1 | C9 | C8 | 166.6° | 179.4° |
| C9 | N1 | C2 | N3 | 0.4° | 0.1° |
| C9 | N1 | C2 | H2 | 179.7° | 180.0° |
| N1 | C9 | C10 | N3 | 0.1° | 0.2° |
| N1 | C9 | C10 | C8 | 165.0° | 179.5° |
| N1 | C9 | C10 | N4 | 162.6° | 179.0° |
| N1 | C9 | C8 | C7 | 164.7° | 148.0° |
| N1 | C9 | C8 | O8 | 71.2° | 27.5° |
| N1 | C9 | C8 | H8 | 45.8° | 91.4° |
| C2 | N3 | C10 | C1S | 168.3° | 179.6° |
| C2 | N3 | C10 | C9 | 0.1° | 0.2° |
| C2 | N3 | C10 | N4 | 166.5° | 179.1° |
| C2 | N3 | C1S | C2S | 43.1° | 89.3° |
| C2 | N3 | C1S | O4S | 76.4° | 28.7° |
| C2 | N3 | C1S | H1S | 160.0° | 149.6° |
| H2 | C2 | N3 | C10 | 179.8° | 179.8° |
| H2 | C2 | N3 | C1S | 11.8° | 0.5° |
| N3 | C10 | C9 | N4 | 162.7° | 179.2° |
| N3 | C10 | C9 | C8 | 165.1° | 179.3° |
| N3 | C10 | N4 | C5 | 169.3° | 177.9° |
| C10 | N3 | C1S | C2S | 122.9° | 90.3° |
| C10 | N3 | C1S | O4S | 117.6° | 151.8° |
| C10 | N3 | C1S | H1S | 6.0° | 30.9° |
| C1S | N3 | C10 | C9 | 168.4° | 179.4° |
| C1S | N3 | C10 | N4 | 25.2° | 1.2° |
| N3 | C1S | C2S | C3S | 109.4° | 121.7° |
| N3 | C1S | C2S | O4S | 119.3° | 119.6° |
| N3 | C1S | C2S | H1S | 117.1° | 121.1° |
| N3 | C1S | C2S | H2S1 | 15.8° | 119.8° |
| N3 | C1S | C2S | H2S2 | 125.3° | 2.9° |
| N3 | C1S | O4S | C4S | 139.2° | 146.1° |
| N3 | C1S | O4S | H1S | 117.4° | 120.9° |
| C9 | C10 | N4 | C5 | 8.1° | 1.3° |
| C10 | C9 | C8 | C7 | 31.7° | 32.5° |
| C10 | C9 | C8 | O8 | 92.4° | 153.0° |
| C10 | C9 | C8 | H8 | 150.6° | 88.1° |
| C8 | C9 | C10 | N4 | 2.4° | 1.5° |
| C9 | C8 | C7 | N6 | 61.9° | 65.8° |
| C9 | C8 | C7 | O8 | 127.7° | 120.6° |
| C9 | C8 | C7 | H8 | 114.6° | 120.6° |
| C9 | C8 | C7 | H71 | 63.3° | 54.6° |
| C9 | C8 | C7 | H72 | 172.8° | 173.7° |
| C9 | C8 | O8 | H8 | 114.3° | 118.9° |
| C9 | C8 | O8 | HO8 | 179.9° | 180.0° |
| C10 | N4 | C5 | N6 | 4.7° | 1.7° |
| C10 | N4 | C5 | H5 | 175.3° | 178.2° |
| N4 | C5 | N6 | H5 | 180.0° | 179.9° |
| N4 | C5 | N6 | C7 | 32.3° | 36.0° |
| N4 | C5 | N6 | HN6 | 92.9° | 144.1° |
| C5 | N6 | C7 | HN6 | 125.2° | 179.9° |
| C5 | N6 | C7 | C8 | 67.0° | 73.5° |
| C5 | N6 | C7 | H71 | 58.3° | 46.9° |
| C5 | N6 | C7 | H72 | 167.8° | 165.9° |
| H5 | C5 | N6 | C7 | 147.7° | 143.9° |
| H5 | C5 | N6 | HN6 | 87.1° | 36.0° |
| N6 | C7 | C8 | H71 | 125.3° | 120.4° |
| N6 | C7 | C8 | H72 | 125.3° | 120.5° |
| N6 | C7 | H71 | H72 | 116.8° | 119.1° |
| N6 | C7 | C8 | O8 | 65.8° | 173.6° |
| N6 | C7 | C8 | H8 | 176.6° | 54.8° |
| HN6 | N6 | C7 | C8 | 58.3° | 106.6° |
| HN6 | N6 | C7 | H71 | 176.5° | 133.0° |
| HN6 | N6 | C7 | H72 | 67.0° | 14.0° |
| C8 | C7 | H71 | H72 | 116.7° | 119.2° |
| C7 | C8 | O8 | H8 | 119.4° | 118.8° |
| C7 | C8 | O8 | HO8 | 53.8° | 57.7° |
| H71 | C7 | C8 | O8 | 169.0° | 66.0° |
| H71 | C7 | C8 | H8 | 51.3° | 175.2° |
| H72 | C7 | C8 | O8 | 59.5° | 53.1° |
| H72 | C7 | C8 | H8 | 58.1° | 65.7° |
| H8 | C8 | O8 | HO8 | 65.6° | 61.1° |
| C3S | C2S | C1S | H2S1 | 125.2° | 118.6° |
| C3S | C2S | C1S | H2S2 | 125.3° | 118.8° |
| C3S | C2S | H2S1 | H2S2 | 120.4° | 122.6° |
| C2S | C3S | O3S | C4S | 113.3° | 112.8° |
| C2S | C3S | O3S | H3S | 123.2° | 123.6° |
| C2S | C3S | C4S | H3S | 122.7° | 118.1° |
| C2S | C3S | O3S | HO3 | 180.0° | 61.4° |
| C2S | C3S | C4S | C5S | 161.0° | 155.4° |
| C2S | C3S | C4S | O4S | 37.8° | 36.8° |
| C2S | C3S | C4S | H4S | 82.6° | 81.8° |
| C3S | C2S | C1S | O4S | 9.9° | 2.1° |
| C3S | C2S | C1S | H1S | 133.5° | 117.2° |
| C1S | C2S | H2S1 | H2S2 | 120.4° | 122.6° |
| C1S | C2S | C3S | O3S | 146.5° | 139.2° |
| C1S | C2S | C3S | C4S | 28.1° | 20.7° |
| C1S | C2S | C3S | H3S | 94.9° | 97.3° |
| C2S | C1S | O4S | C4S | 13.7° | 26.4° |
| C2S | C1S | O4S | H1S | 117.2° | 119.4° |
| H2S1 | C2S | C3S | O3S | 88.3° | 20.5° |
| H2S1 | C2S | C3S | C4S | 153.3° | 98.0° |
| H2S1 | C2S | C3S | H3S | 30.3° | 144.0° |
| H2S1 | C2S | C1S | O4S | 135.1° | 120.7° |
| H2S1 | C2S | C1S | H1S | 101.3° | 1.3° |
| H2S2 | C2S | C3S | O3S | 21.2° | 102.2° |
| H2S2 | C2S | C3S | C4S | 97.2° | 139.4° |
| H2S2 | C2S | C3S | H3S | 139.8° | 21.4° |
| H2S2 | C2S | C1S | O4S | 115.4° | 116.7° |
| H2S2 | C2S | C1S | H1S | 8.2° | 124.0° |
| O3S | C3S | C4S | H3S | 118.6° | 123.6° |
| O3S | C3S | C4S | C5S | 80.3° | 86.3° |
| O3S | C3S | C4S | O4S | 156.5° | 155.0° |
| O3S | C3S | C4S | H4S | 36.1° | 36.5° |
| C4S | C3S | O3S | HO3 | 66.7° | 174.2° |
| C3S | C4S | C5S | O5S | 59.2° | 177.8° |
| C3S | C4S | C5S | O4S | 118.9° | 114.3° |
| C3S | C4S | C5S | H4S | 120.9° | 122.9° |
| C3S | C4S | C5S | H5S1 | 66.0° | 57.9° |
| C3S | C4S | C5S | H5S2 | 175.5° | 62.2° |
| C3S | C4S | O4S | H4S | 121.1° | 118.5° |
| C3S | C4S | O4S | C1S | 32.4° | 39.9° |
| H3S | C3S | O3S | HO3 | 56.7° | 62.2° |
| H3S | C3S | C4S | C5S | 38.2° | 37.3° |
| H3S | C3S | C4S | O4S | 85.0° | 81.3° |
| H3S | C3S | C4S | H4S | 154.7° | 160.2° |
| O5S | C5S | C4S | H5S1 | 125.2° | 119.9° |
| O5S | C5S | C4S | H5S2 | 125.2° | 119.9° |
| O5S | C5S | H5S1 | H5S2 | 117.2° | 119.9° |
| O5S | C5S | C4S | O4S | 59.7° | 63.5° |
| O5S | C5S | C4S | H4S | 179.8° | 59.3° |
| HO5 | O5S | C5S | C4S | 180.0° | 180.0° |
| HO5 | O5S | C5S | H5S1 | 54.7° | 60.0° |
| HO5 | O5S | C5S | H5S2 | 54.7° | 60.0° |
| C4S | C5S | H5S1 | H5S2 | 117.3° | 120.1° |
| C5S | C4S | O4S | H4S | 116.4° | 122.8° |
| C5S | C4S | O4S | C1S | 154.9° | 158.5° |
| H5S1 | C5S | C4S | O4S | 175.1° | 56.4° |
| H5S1 | C5S | C4S | H4S | 54.9° | 179.2° |
| H5S2 | C5S | C4S | O4S | 65.5° | 176.5° |
| H5S2 | C5S | C4S | H4S | 54.6° | 60.6° |
| C4S | O4S | C1S | H1S | 103.4° | 93.0° |
| H4S | C4S | O4S | C1S | 88.7° | 78.7° |
