MCF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | O8 | sing | 1.43Å | 1.44Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C7 | C8 | sing | 1.52Å | 1.53Å | |
| C8 | C9 | sing | 1.50Å | 1.46Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | N6 | sing | 1.45Å | 1.46Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| N6 | C5 | sing | 1.35Å | 1.36Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C5 | N4 | doub | 1.28Å | 1.29Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N4 | C10 | sing | 1.35Å | 1.37Å | |
| C9 | C10 | doub | 1.35Å | 1.48Å | Aromatic |
| C10 | N3 | sing | 1.39Å | 1.34Å | Aromatic |
| C9 | N1 | sing | 1.35Å | 1.33Å | Aromatic |
| N1 | C2 | doub | 1.30Å | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.36Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C1S | sing | 1.46Å | 1.48Å | |
| O4S | C1S | sing | 1.44Å | 1.44Å | |
| C1S | C2S | sing | 1.55Å | 1.51Å | |
| C1S | H1S | sing | 1.09Å | 1.10Å | |
| C2S | C3S | sing | 1.55Å | 1.52Å | |
| C2S | O2S | sing | 1.43Å | 1.43Å | |
| C2S | H2S | sing | 1.09Å | 1.10Å | |
| O2S | HO2S | sing | 0.97Å | 0.95Å | |
| O4S | C4S | sing | 1.44Å | 1.42Å | |
| C5S | C4S | sing | 1.53Å | 1.52Å | |
| C4S | C3S | sing | 1.54Å | 1.52Å | |
| C4S | H4S | sing | 1.09Å | 1.10Å | |
| C3S | O3S | sing | 1.43Å | 1.44Å | |
| C3S | H3S | sing | 1.09Å | 1.10Å | |
| O3S | HO3S | sing | 0.97Å | 0.95Å | |
| C5S | S5S | sing | 1.81Å | 1.77Å | |
| C5S | H5S | sing | 1.09Å | 1.10Å | |
| C5S | H5SA | sing | 1.09Å | 1.10Å | |
| S5S | C6S | sing | 1.81Å | 1.75Å | |
| C6S | H6S | sing | 1.09Å | 1.10Å | |
| C6S | H6SA | sing | 1.09Å | 1.10Å | |
| C6S | H6SB | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| O8 | C8 | C7 | 115.3° | 109.0° |
| O8 | C8 | C9 | 111.8° | 109.1° |
| O8 | C8 | H8 | 102.6° | 109.0° |
| C7 | C8 | C9 | 106.2° | 111.7° |
| C7 | C8 | H8 | 108.6° | 108.9° |
| C8 | C7 | N6 | 110.1° | 111.4° |
| C8 | C7 | H7 | 109.3° | 109.1° |
| C8 | C7 | H7A | 109.1° | 109.1° |
| C9 | C8 | H8 | 112.4° | 109.0° |
| C8 | C9 | C10 | 131.3° | 128.5° |
| C8 | C9 | N1 | 125.3° | 123.5° |
| N6 | C7 | H7 | 109.2° | 109.1° |
| N6 | C7 | H7A | 109.1° | 109.1° |
| C7 | N6 | C5 | 124.7° | 124.3° |
| C7 | N6 | HN6 | 117.7° | 117.8° |
| H7 | C7 | H7A | 110.0° | 109.1° |
| C5 | N6 | HN6 | 117.7° | 117.8° |
| N6 | C5 | N4 | 129.0° | 126.5° |
| N6 | C5 | H5 | 115.5° | 116.8° |
| N4 | C5 | H5 | 115.5° | 116.8° |
| C5 | N4 | C10 | 128.8° | 129.3° |
| N4 | C10 | C9 | 124.8° | 130.9° |
| N4 | C10 | N3 | 125.3° | 122.9° |
| C9 | C10 | N3 | 109.7° | 106.3° |
| C10 | C9 | N1 | 103.4° | 108.0° |
| C10 | N3 | C2 | 105.2° | 107.2° |
| C10 | N3 | C1S | 134.3° | 126.4° |
| C9 | N1 | C2 | 109.2° | 109.8° |
| N1 | C2 | N3 | 112.4° | 108.7° |
| N1 | C2 | H2 | 123.8° | 125.6° |
| N3 | C2 | H2 | 123.8° | 125.6° |
| C2 | N3 | C1S | 120.5° | 126.4° |
| N3 | C1S | O4S | 112.3° | 110.6° |
| N3 | C1S | C2S | 116.0° | 110.6° |
| N3 | C1S | H1S | 102.2° | 110.6° |
| O4S | C1S | C2S | 108.0° | 103.5° |
| O4S | C1S | H1S | 111.1° | 110.8° |
| C1S | O4S | C4S | 108.4° | 107.0° |
| C2S | C1S | H1S | 107.0° | 110.6° |
| C1S | C2S | C3S | 101.9° | 102.1° |
| C1S | C2S | O2S | 107.5° | 110.9° |
| C1S | C2S | H2S | 115.6° | 110.9° |
| C3S | C2S | O2S | 109.9° | 110.9° |
| C3S | C2S | H2S | 113.4° | 110.9° |
| C2S | C3S | C4S | 101.8° | 104.2° |
| C2S | C3S | O3S | 106.1° | 110.5° |
| C2S | C3S | H3S | 117.5° | 110.5° |
| O2S | C2S | H2S | 108.3° | 110.8° |
| C2S | O2S | HO2S | 109.5° | 114.0° |
| O4S | C4S | C5S | 115.5° | 109.9° |
| O4S | C4S | C3S | 106.9° | 107.3° |
| O4S | C4S | H4S | 110.3° | 109.9° |
| C5S | C4S | C3S | 117.2° | 109.9° |
| C5S | C4S | H4S | 98.1° | 110.0° |
| C4S | C5S | S5S | 106.2° | 109.5° |
| C4S | C5S | H5S | 110.6° | 109.5° |
| C4S | C5S | H5SA | 111.3° | 109.4° |
| C3S | C4S | H4S | 108.3° | 109.9° |
| C4S | C3S | O3S | 112.8° | 110.5° |
| C4S | C3S | H3S | 111.3° | 110.5° |
| O3S | C3S | H3S | 107.4° | 110.5° |
| C3S | O3S | HO3S | 109.5° | 114.0° |
| S5S | C5S | H5S | 110.6° | 109.5° |
| S5S | C5S | H5SA | 111.3° | 109.5° |
| C5S | S5S | C6S | 110.4° | 103.0° |
| H5S | C5S | H5SA | 106.9° | 109.4° |
| S5S | C6S | H6S | 109.5° | 109.4° |
| S5S | C6S | H6SA | 109.5° | 109.5° |
| S5S | C6S | H6SB | 109.4° | 109.5° |
| H6S | C6S | H6SA | 109.4° | 109.4° |
| H6S | C6S | H6SB | 109.5° | 109.5° |
| H6SA | C6S | H6SB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C8 | C7 | C9 | 124.4° | 120.6° |
| O8 | C8 | C7 | H8 | 114.5° | 118.9° |
| O8 | C8 | C9 | H8 | 114.8° | 118.9° |
| O8 | C8 | C7 | N6 | 48.5° | 54.8° |
| O8 | C8 | C7 | H7 | 71.5° | 65.7° |
| O8 | C8 | C7 | H7A | 168.2° | 175.2° |
| O8 | C8 | C9 | C10 | 87.8° | 88.3° |
| O8 | C8 | C9 | N1 | 96.1° | 91.5° |
| HO8 | O8 | C8 | C7 | 123.6° | 57.7° |
| HO8 | O8 | C8 | C9 | 2.2° | 180.0° |
| HO8 | O8 | C8 | H8 | 118.4° | 61.1° |
| C7 | C8 | C9 | H8 | 118.7° | 120.4° |
| C8 | C7 | N6 | H7 | 120.0° | 120.5° |
| C8 | C7 | N6 | H7A | 119.7° | 120.5° |
| C8 | C7 | H7 | H7A | 119.8° | 119.1° |
| C8 | C7 | N6 | C5 | 71.5° | 73.5° |
| C8 | C7 | N6 | HN6 | 108.5° | 106.4° |
| C7 | C8 | C9 | C10 | 38.7° | 32.3° |
| C7 | C8 | C9 | N1 | 137.4° | 147.8° |
| C9 | C8 | C7 | N6 | 75.9° | 65.9° |
| C9 | C8 | C7 | H7 | 164.1° | 173.7° |
| C9 | C8 | C7 | H7A | 43.8° | 54.6° |
| C8 | C9 | C10 | N4 | 5.5° | 0.8° |
| C8 | C9 | C10 | N1 | 176.7° | 179.9° |
| C8 | C9 | C10 | N3 | 178.9° | 179.1° |
| C8 | C9 | N1 | C2 | 178.6° | 179.3° |
| H8 | C8 | C7 | N6 | 163.0° | 173.7° |
| H8 | C8 | C7 | H7 | 43.0° | 53.2° |
| H8 | C8 | C7 | H7A | 77.3° | 65.9° |
| H8 | C8 | C9 | C10 | 157.4° | 152.7° |
| H8 | C8 | C9 | N1 | 18.7° | 27.4° |
| N6 | C7 | H7 | H7A | 119.7° | 119.0° |
| C7 | N6 | C5 | HN6 | 180.0° | 179.9° |
| C7 | N6 | C5 | N4 | 21.6° | 36.0° |
| C7 | N6 | C5 | H5 | 158.4° | 144.0° |
| H7 | C7 | N6 | C5 | 168.5° | 166.0° |
| H7 | C7 | N6 | HN6 | 11.5° | 14.1° |
| H7A | C7 | N6 | C5 | 48.3° | 47.0° |
| H7A | C7 | N6 | HN6 | 131.8° | 133.1° |
| N6 | C5 | N4 | H5 | 180.0° | 180.0° |
| N6 | C5 | N4 | C10 | 2.7° | 2.1° |
| HN6 | N6 | C5 | N4 | 158.3° | 143.9° |
| HN6 | N6 | C5 | H5 | 21.7° | 36.1° |
| C5 | N4 | C10 | C9 | 11.6° | 2.1° |
| C5 | N4 | C10 | N3 | 173.5° | 178.1° |
| H5 | C5 | N4 | C10 | 177.3° | 177.8° |
| N4 | C10 | C9 | N3 | 175.6° | 179.9° |
| N4 | C10 | C9 | N1 | 177.8° | 179.3° |
| N4 | C10 | N3 | C2 | 177.4° | 179.4° |
| N4 | C10 | N3 | C1S | 2.6° | 0.6° |
| C10 | C9 | N1 | C2 | 1.7° | 0.6° |
| C9 | C10 | N3 | C2 | 1.8° | 0.7° |
| C9 | C10 | N3 | C1S | 178.2° | 179.2° |
| N3 | C10 | C9 | N1 | 2.2° | 0.8° |
| C10 | N3 | C2 | N1 | 0.8° | 0.4° |
| C10 | N3 | C2 | C1S | 180.0° | 180.0° |
| C10 | N3 | C2 | H2 | 179.2° | 179.6° |
| C10 | N3 | C1S | O4S | 107.3° | 160.9° |
| C10 | N3 | C1S | C2S | 17.5° | 85.0° |
| C10 | N3 | C1S | H1S | 133.6° | 37.9° |
| C9 | N1 | C2 | N3 | 0.7° | 0.1° |
| C9 | N1 | C2 | H2 | 179.4° | 179.9° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C1S | 179.2° | 179.6° |
| C2 | N3 | C1S | O4S | 72.7° | 19.0° |
| C2 | N3 | C1S | C2S | 162.5° | 95.0° |
| C2 | N3 | C1S | H1S | 46.5° | 142.1° |
| H2 | C2 | N3 | C1S | 0.8° | 0.4° |
| N3 | C1S | O4S | C2S | 129.1° | 118.5° |
| N3 | C1S | O4S | H1S | 113.8° | 122.9° |
| N3 | C1S | C2S | H1S | 113.3° | 122.8° |
| N3 | C1S | C2S | C3S | 153.4° | 155.5° |
| N3 | C1S | C2S | O2S | 91.0° | 86.3° |
| N3 | C1S | C2S | H2S | 30.1° | 37.3° |
| N3 | C1S | O4S | C4S | 135.6° | 158.6° |
| O4S | C1S | C2S | H1S | 119.7° | 118.7° |
| O4S | C1S | C2S | C3S | 26.5° | 37.0° |
| O4S | C1S | C2S | O2S | 142.0° | 155.2° |
| O4S | C1S | C2S | H2S | 96.9° | 81.2° |
| C1S | O4S | C4S | C5S | 115.9° | 146.0° |
| C1S | O4S | C4S | C3S | 16.5° | 26.5° |
| C1S | O4S | C4S | H4S | 134.1° | 92.9° |
| C1S | C2S | C3S | O2S | 113.8° | 118.2° |
| C1S | C2S | C3S | H2S | 124.9° | 118.2° |
| C1S | C2S | O2S | H2S | 125.5° | 123.7° |
| C1S | C2S | O2S | HO2S | 85.0° | 180.0° |
| C2S | C1S | O4S | C4S | 6.5° | 40.1° |
| C1S | C2S | C3S | C4S | 34.6° | 20.9° |
| C1S | C2S | C3S | O3S | 83.5° | 97.8° |
| C1S | C2S | C3S | H3S | 156.4° | 139.6° |
| H1S | C1S | C2S | C3S | 93.3° | 81.6° |
| H1S | C1S | C2S | O2S | 22.3° | 36.6° |
| H1S | C1S | C2S | H2S | 143.3° | 160.2° |
| H1S | C1S | O4S | C4S | 110.6° | 78.5° |
| C3S | C2S | O2S | H2S | 124.3° | 123.6° |
| C3S | C2S | O2S | HO2S | 25.2° | 67.3° |
| C2S | C3S | C4S | O4S | 32.5° | 2.0° |
| C2S | C3S | C4S | C5S | 99.0° | 121.5° |
| C2S | C3S | C4S | O3S | 113.2° | 118.7° |
| C2S | C3S | C4S | H3S | 126.0° | 118.7° |
| C2S | C3S | C4S | H4S | 151.4° | 117.4° |
| C2S | C3S | O3S | H3S | 126.4° | 122.6° |
| C2S | C3S | O3S | HO3S | 121.4° | 61.5° |
| O2S | C2S | C3S | C4S | 148.4° | 139.1° |
| O2S | C2S | C3S | O3S | 30.2° | 20.4° |
| O2S | C2S | C3S | H3S | 89.8° | 102.2° |
| H2S | C2S | O2S | HO2S | 149.5° | 56.4° |
| H2S | C2S | C3S | C4S | 90.3° | 97.3° |
| H2S | C2S | C3S | O3S | 151.6° | 144.0° |
| H2S | C2S | C3S | H3S | 31.5° | 21.4° |
| O4S | C4S | C5S | C3S | 127.4° | 117.9° |
| O4S | C4S | C5S | H4S | 117.1° | 121.1° |
| O4S | C4S | C3S | H4S | 118.9° | 119.4° |
| O4S | C4S | C3S | O3S | 80.7° | 120.7° |
| O4S | C4S | C3S | H3S | 158.5° | 116.7° |
| O4S | C4S | C5S | S5S | 147.6° | 66.4° |
| O4S | C4S | C5S | H5S | 92.3° | 173.5° |
| O4S | C4S | C5S | H5SA | 26.4° | 53.6° |
| C5S | C4S | C3S | H4S | 109.6° | 121.1° |
| C5S | C4S | C3S | O3S | 147.8° | 119.9° |
| C5S | C4S | C3S | H3S | 27.0° | 2.8° |
| C4S | C5S | S5S | H5S | 120.0° | 120.0° |
| C4S | C5S | S5S | H5SA | 121.3° | 120.0° |
| C4S | C5S | H5S | H5SA | 121.4° | 119.9° |
| C4S | C5S | S5S | C6S | 102.7° | 180.0° |
| C4S | C3S | O3S | H3S | 123.0° | 122.6° |
| C4S | C3S | O3S | HO3S | 128.0° | 176.2° |
| C3S | C4S | C5S | S5S | 84.9° | 175.7° |
| C3S | C4S | C5S | H5S | 35.1° | 55.7° |
| C3S | C4S | C5S | H5SA | 153.8° | 64.3° |
| H4S | C4S | C3S | O3S | 38.2° | 1.3° |
| H4S | C4S | C3S | H3S | 82.6° | 123.9° |
| H4S | C4S | C5S | S5S | 30.5° | 54.7° |
| H4S | C4S | C5S | H5S | 150.5° | 65.4° |
| H4S | C4S | C5S | H5SA | 90.8° | 174.7° |
| H3S | C3S | O3S | HO3S | 5.0° | 61.2° |
| S5S | C5S | H5S | H5SA | 121.3° | 120.0° |
| C5S | S5S | C6S | H6S | 77.8° | 180.0° |
| C5S | S5S | C6S | H6SA | 162.2° | 60.0° |
| C5S | S5S | C6S | H6SB | 42.2° | 60.0° |
| H5S | C5S | S5S | C6S | 17.3° | 60.0° |
| H5SA | C5S | S5S | C6S | 136.0° | 60.0° |
| S5S | C6S | H6S | H6SA | 120.0° | 120.0° |
| S5S | C6S | H6S | H6SB | 120.0° | 120.0° |
| S5S | C6S | H6SA | H6SB | 120.0° | 120.1° |
| H6S | C6S | H6SA | H6SB | 120.0° | 120.0° |
