M0S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C7 | sing | 1.81Å | 1.76Å | |
| S1 | C6 | sing | 1.76Å | 1.74Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | N4 | sing | 1.47Å | 1.51Å | |
| N3 | C6 | sing | 1.37Å | 1.34Å | Aromatic |
| N3 | C1 | sing | 1.36Å | 1.37Å | Aromatic |
| C6 | N2 | doub | 1.31Å | 1.40Å | Aromatic |
| N4 | C9 | sing | 1.49Å | 1.50Å | |
| N4 | C12 | sing | 1.49Å | 1.48Å | |
| C | N | sing | 1.47Å | 1.47Å | |
| C1 | N | sing | 1.38Å | 1.36Å | |
| C1 | C2 | doub | 1.39Å | 1.49Å | Aromatic |
| N2 | C2 | sing | 1.36Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.54Å | 1.52Å | |
| C12 | C11 | sing | 1.54Å | 1.54Å | |
| N | C4 | sing | 1.34Å | 1.45Å | |
| C2 | C3 | sing | 1.46Å | 1.42Å | |
| C10 | C11 | sing | 1.54Å | 1.52Å | |
| C4 | O | doub | 1.22Å | 1.24Å | |
| C4 | N1 | sing | 1.34Å | 1.39Å | |
| C3 | N1 | sing | 1.35Å | 1.43Å | |
| C3 | S | doub | 1.71Å | 1.83Å | |
| N1 | C5 | sing | 1.46Å | 1.46Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | S1 | C6 | 111.7° | 100.0° |
| S1 | C7 | C8 | 109.8° | 109.5° |
| S1 | C7 | H4 | 109.4° | 109.4° |
| S1 | C7 | H5 | 109.4° | 109.5° |
| S1 | C6 | N3 | 116.3° | 125.3° |
| S1 | C6 | N2 | 122.7° | 125.3° |
| C7 | C8 | N4 | 118.3° | 109.5° |
| C8 | C7 | H4 | 109.4° | 109.5° |
| C8 | C7 | H5 | 109.4° | 109.5° |
| C7 | C8 | H6 | 107.2° | 109.5° |
| C7 | C8 | H7 | 107.2° | 109.5° |
| C8 | N4 | C9 | 108.6° | 111.0° |
| C8 | N4 | C12 | 123.1° | 111.0° |
| N4 | C8 | H6 | 107.2° | 109.5° |
| N4 | C8 | H7 | 107.3° | 109.5° |
| C6 | N3 | C1 | 100.8° | 107.6° |
| N3 | C6 | N2 | 121.0° | 109.3° |
| C6 | N3 | H17 | 129.6° | 126.2° |
| N3 | C1 | N | 129.4° | 134.2° |
| N3 | C1 | C2 | 108.2° | 106.6° |
| C1 | N3 | H17 | 129.6° | 126.2° |
| C6 | N2 | C2 | 99.4° | 109.1° |
| C9 | N4 | C12 | 102.1° | 104.2° |
| N4 | C9 | C10 | 109.3° | 104.6° |
| N4 | C9 | H8 | 109.5° | 110.4° |
| N4 | C9 | H9 | 109.5° | 110.6° |
| N4 | C12 | C11 | 103.3° | 104.6° |
| N4 | C12 | H12 | 111.0° | 110.4° |
| N4 | C12 | H13 | 111.0° | 110.5° |
| C | N | C1 | 125.1° | 119.6° |
| C | N | C4 | 116.6° | 119.6° |
| N | C | H14 | 109.5° | 109.5° |
| N | C | H15 | 109.5° | 109.4° |
| N | C | H16 | 109.5° | 109.4° |
| N | C1 | C2 | 121.5° | 119.2° |
| C1 | N | C4 | 118.1° | 120.8° |
| C1 | C2 | N2 | 109.7° | 107.5° |
| C1 | C2 | C3 | 117.0° | 118.3° |
| N2 | C2 | C3 | 129.9° | 134.2° |
| C9 | C10 | C11 | 103.4° | 105.0° |
| C10 | C9 | H8 | 109.5° | 110.3° |
| C10 | C9 | H9 | 109.5° | 110.4° |
| C9 | C10 | H20 | 111.0° | 110.4° |
| C9 | C10 | H21 | 111.0° | 110.4° |
| C12 | C11 | C10 | 105.5° | 105.1° |
| C12 | C11 | H10 | 110.5° | 110.3° |
| C12 | C11 | H11 | 110.5° | 110.3° |
| C11 | C12 | H12 | 111.0° | 110.4° |
| C11 | C12 | H13 | 111.0° | 110.4° |
| N | C4 | O | 123.6° | 118.9° |
| N | C4 | N1 | 121.4° | 122.2° |
| C2 | C3 | N1 | 118.0° | 118.5° |
| C2 | C3 | S | 117.3° | 120.7° |
| C10 | C11 | H10 | 110.4° | 110.3° |
| C10 | C11 | H11 | 110.5° | 110.4° |
| C11 | C10 | H20 | 111.0° | 110.3° |
| C11 | C10 | H21 | 111.0° | 110.3° |
| O | C4 | N1 | 115.0° | 118.8° |
| C4 | N1 | C3 | 120.1° | 120.9° |
| C4 | N1 | C5 | 116.5° | 119.6° |
| N1 | C3 | S | 120.5° | 120.7° |
| C3 | N1 | C5 | 121.6° | 119.5° |
| N1 | C5 | H1 | 109.5° | 109.5° |
| N1 | C5 | H2 | 109.5° | 109.5° |
| N1 | C5 | H3 | 109.5° | 109.5° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H1 | C5 | H3 | 109.5° | 109.4° |
| H2 | C5 | H3 | 109.4° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 110.4° |
| H10 | C11 | H11 | 109.4° | 110.3° |
| H12 | C12 | H13 | 109.4° | 110.3° |
| H14 | C | H15 | 109.4° | 109.5° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
| H20 | C10 | H21 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C7 | C8 | H4 | 120.0° | 120.0° |
| S1 | C7 | C8 | H5 | 120.1° | 120.0° |
| S1 | C7 | C8 | N4 | 140.1° | 180.0° |
| C7 | S1 | C6 | N3 | 172.6° | 179.5° |
| C7 | S1 | C6 | N2 | 5.6° | 0.1° |
| S1 | C7 | H4 | H5 | 119.9° | 120.0° |
| S1 | C7 | C8 | H6 | 98.7° | 60.0° |
| S1 | C7 | C8 | H7 | 18.8° | 60.0° |
| C6 | S1 | C7 | C8 | 59.8° | 180.0° |
| S1 | C6 | N3 | N2 | 178.2° | 179.7° |
| S1 | C6 | N3 | C1 | 175.8° | 179.9° |
| S1 | C6 | N2 | C2 | 178.2° | 179.9° |
| C6 | S1 | C7 | H4 | 60.3° | 60.0° |
| C6 | S1 | C7 | H5 | 179.8° | 59.9° |
| S1 | C6 | N3 | H17 | 4.2° | 0.3° |
| C7 | C8 | N4 | H6 | 121.2° | 120.0° |
| C7 | C8 | N4 | H7 | 121.2° | 120.0° |
| C7 | C8 | N4 | C9 | 167.2° | 170.0° |
| C7 | C8 | N4 | C12 | 48.3° | 74.6° |
| C8 | C7 | H4 | H5 | 119.8° | 120.0° |
| C7 | C8 | H6 | H7 | 116.0° | 120.0° |
| C8 | N4 | C9 | C12 | 131.4° | 119.6° |
| C8 | N4 | C9 | C10 | 161.9° | 159.1° |
| C8 | N4 | C12 | C11 | 162.0° | 159.1° |
| N4 | C8 | C7 | H4 | 20.1° | 60.0° |
| N4 | C8 | C7 | H5 | 99.8° | 60.0° |
| N4 | C8 | H6 | H7 | 116.0° | 120.0° |
| C8 | N4 | C9 | H8 | 78.2° | 82.2° |
| C8 | N4 | C9 | H9 | 41.9° | 40.2° |
| C8 | N4 | C12 | H12 | 42.9° | 82.1° |
| C8 | N4 | C12 | H13 | 79.0° | 40.2° |
| C6 | N3 | C1 | H17 | 180.0° | 179.8° |
| C6 | N3 | C1 | N | 175.5° | 180.0° |
| C6 | N3 | C1 | C2 | 7.0° | 0.0° |
| N3 | C6 | N2 | C2 | 3.8° | 0.4° |
| C1 | N3 | C6 | N2 | 2.3° | 0.2° |
| N3 | C1 | N | C | 6.1° | 0.0° |
| N3 | C1 | N | C2 | 167.2° | 180.0° |
| N3 | C1 | C2 | N2 | 10.2° | 0.2° |
| N3 | C1 | N | C4 | 177.9° | 180.0° |
| N3 | C1 | C2 | C3 | 171.6° | 180.0° |
| C6 | N2 | C2 | C1 | 7.8° | 0.4° |
| C6 | N2 | C2 | C3 | 166.1° | 179.9° |
| N2 | C6 | N3 | H17 | 177.7° | 180.0° |
| N4 | C9 | C10 | H8 | 120.0° | 118.8° |
| N4 | C9 | C10 | H9 | 120.0° | 119.0° |
| C9 | N4 | C12 | C11 | 40.0° | 39.5° |
| N4 | C9 | C10 | C11 | 7.8° | 23.8° |
| C9 | N4 | C8 | H6 | 71.6° | 50.0° |
| C9 | N4 | C8 | H7 | 45.9° | 70.0° |
| N4 | C9 | H8 | H9 | 120.1° | 122.6° |
| C9 | N4 | C12 | H12 | 79.0° | 158.3° |
| C9 | N4 | C12 | H13 | 159.0° | 79.4° |
| N4 | C9 | C10 | H20 | 111.2° | 95.0° |
| N4 | C9 | C10 | H21 | 126.9° | 142.7° |
| C12 | N4 | C9 | C10 | 30.5° | 39.5° |
| N4 | C12 | C11 | H12 | 119.0° | 118.8° |
| N4 | C12 | C11 | H13 | 119.0° | 118.9° |
| N4 | C12 | C11 | C10 | 36.5° | 23.9° |
| C12 | N4 | C8 | H6 | 169.6° | 165.4° |
| C12 | N4 | C8 | H7 | 72.9° | 45.4° |
| C12 | N4 | C9 | H8 | 150.4° | 158.2° |
| C12 | N4 | C9 | H9 | 89.5° | 79.4° |
| N4 | C12 | C11 | H10 | 155.9° | 142.7° |
| N4 | C12 | C11 | H11 | 82.8° | 95.1° |
| N4 | C12 | H12 | H13 | 122.9° | 122.4° |
| C | N | C1 | C4 | 176.0° | 180.0° |
| C | N | C1 | C2 | 173.3° | 180.0° |
| C | N | C4 | O | 0.1° | 0.1° |
| C | N | C4 | N1 | 177.1° | 180.0° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| N | C | H14 | H16 | 120.0° | 120.0° |
| N | C | H15 | H16 | 120.0° | 119.9° |
| N | C1 | C2 | N2 | 179.8° | 179.8° |
| N | C1 | C2 | C3 | 18.8° | 0.0° |
| C1 | N | C4 | O | 176.3° | 179.9° |
| C1 | N | C4 | N1 | 6.5° | 0.0° |
| C1 | N | C | H14 | 180.0° | 180.0° |
| C1 | N | C | H15 | 60.0° | 59.9° |
| C1 | N | C | H16 | 60.0° | 60.0° |
| N | C1 | N3 | H17 | 4.5° | 0.2° |
| C1 | C2 | N2 | C3 | 158.3° | 179.7° |
| C2 | C1 | N | C4 | 10.7° | 0.0° |
| C1 | C2 | C3 | N1 | 21.8° | 0.0° |
| C1 | C2 | C3 | S | 178.9° | 180.0° |
| C2 | C1 | N3 | H17 | 173.1° | 179.8° |
| N2 | C2 | C3 | N1 | 178.8° | 179.7° |
| N2 | C2 | C3 | S | 24.1° | 0.3° |
| C9 | C10 | C11 | C12 | 17.2° | 0.0° |
| C9 | C10 | C11 | H20 | 119.0° | 118.9° |
| C9 | C10 | C11 | H21 | 119.0° | 118.9° |
| C10 | C9 | H8 | H9 | 120.1° | 122.3° |
| C9 | C10 | C11 | H10 | 136.6° | 118.9° |
| C9 | C10 | C11 | H11 | 102.2° | 118.9° |
| C9 | C10 | H20 | H21 | 122.8° | 122.3° |
| C12 | C11 | C10 | H10 | 119.4° | 118.9° |
| C12 | C11 | C10 | H11 | 119.4° | 118.9° |
| C12 | C11 | H10 | H11 | 121.8° | 122.2° |
| C11 | C12 | H12 | H13 | 122.8° | 122.4° |
| C12 | C11 | C10 | H20 | 136.2° | 118.9° |
| C12 | C11 | C10 | H21 | 101.9° | 118.9° |
| N | C4 | O | N1 | 177.4° | 179.9° |
| N | C4 | N1 | C3 | 10.4° | 0.0° |
| N | C4 | N1 | C5 | 175.2° | 180.0° |
| C4 | N | C | H14 | 4.0° | 0.0° |
| C4 | N | C | H15 | 124.0° | 120.0° |
| C4 | N | C | H16 | 116.0° | 120.0° |
| C2 | C3 | N1 | C4 | 18.4° | 0.0° |
| C2 | C3 | N1 | S | 156.3° | 180.0° |
| C2 | C3 | N1 | C5 | 177.6° | 180.0° |
| C11 | C10 | C9 | H8 | 127.8° | 142.6° |
| C11 | C10 | C9 | H9 | 112.1° | 95.1° |
| C10 | C11 | H10 | H11 | 121.8° | 122.2° |
| C10 | C11 | C12 | H12 | 82.5° | 142.6° |
| C10 | C11 | C12 | H13 | 155.6° | 95.0° |
| C11 | C10 | H20 | H21 | 122.8° | 122.1° |
| O | C4 | N1 | C3 | 172.2° | 179.9° |
| O | C4 | N1 | C5 | 7.4° | 0.1° |
| C4 | N1 | C3 | C5 | 164.0° | 180.0° |
| C4 | N1 | C3 | S | 174.7° | 180.0° |
| C4 | N1 | C5 | H1 | 180.0° | 90.0° |
| C4 | N1 | C5 | H2 | 60.0° | 150.0° |
| C4 | N1 | C5 | H3 | 60.0° | 30.0° |
| C3 | N1 | C5 | H1 | 15.4° | 90.1° |
| C3 | N1 | C5 | H2 | 135.4° | 30.0° |
| C3 | N1 | C5 | H3 | 104.6° | 150.0° |
| S | C3 | N1 | C5 | 21.2° | 0.0° |
| N1 | C5 | H1 | H2 | 120.0° | 120.1° |
| N1 | C5 | H1 | H3 | 120.0° | 119.9° |
| N1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H1 | C5 | H2 | H3 | 120.0° | 119.9° |
| H4 | C7 | C8 | H6 | 141.3° | 60.0° |
| H4 | C7 | C8 | H7 | 101.2° | 180.0° |
| H5 | C7 | C8 | H6 | 21.4° | 180.0° |
| H5 | C7 | C8 | H7 | 138.9° | 60.0° |
| H8 | C9 | C10 | H20 | 8.8° | 23.8° |
| H8 | C9 | C10 | H21 | 113.2° | 98.5° |
| H9 | C9 | C10 | H20 | 128.8° | 146.0° |
| H9 | C9 | C10 | H21 | 6.9° | 23.8° |
| H10 | C11 | C12 | H12 | 36.9° | 98.5° |
| H10 | C11 | C12 | H13 | 85.0° | 23.8° |
| H10 | C11 | C10 | H20 | 104.4° | 122.2° |
| H10 | C11 | C10 | H21 | 17.5° | 0.0° |
| H11 | C11 | C12 | H12 | 158.1° | 23.7° |
| H11 | C11 | C12 | H13 | 36.2° | 146.0° |
| H11 | C11 | C10 | H20 | 16.8° | 0.0° |
| H11 | C11 | C10 | H21 | 138.8° | 122.1° |
| H14 | C | H15 | H16 | 120.0° | 120.1° |
