MSS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.34Å | 1.35Å | Aromatic |
| N1 | C10 | sing | 1.36Å | 1.35Å | Aromatic |
| C2 | N2 | sing | 1.33Å | 1.34Å | |
| C2 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| N2 | H2N1 | sing | 0.88Å | 1.02Å | |
| N2 | H2N2 | sing | 0.88Å | 1.02Å | |
| N3 | C4 | sing | 1.39Å | 1.36Å | Aromatic |
| N3 | H3 | sing | 0.88Å | 1.02Å | |
| C4 | O4 | doub | 1.23Å | 1.25Å | |
| C4 | C9 | sing | 1.44Å | 1.47Å | Aromatic |
| N5 | C6 | sing | 1.46Å | 1.45Å | |
| N5 | C9 | sing | 1.39Å | 1.36Å | |
| N5 | H5 | sing | 0.87Å | 1.02Å | |
| C6 | C7 | sing | 1.56Å | 1.53Å | |
| C6 | C1' | sing | 1.53Å | 1.51Å | |
| C6 | H6 | sing | 0.99Å | 1.12Å | |
| C7 | N8 | sing | 1.46Å | 1.44Å | |
| C7 | O3' | sing | 1.44Å | 1.41Å | |
| C7 | H7 | sing | 0.99Å | 1.12Å | |
| N8 | C10 | sing | 1.36Å | 1.32Å | |
| N8 | H8 | sing | 0.88Å | 1.02Å | |
| C9 | C10 | doub | 1.41Å | 1.47Å | Aromatic |
| C1' | S1' | sing | 1.67Å | 1.71Å | |
| C1' | C2' | doub | 1.35Å | 1.35Å | |
| S1' | MOM1 | sing | 2.30Å | 2.40Å | |
| C2' | S2' | sing | 1.68Å | 1.71Å | |
| C2' | C3' | sing | 1.52Å | 1.52Å | |
| S2' | MOM1 | sing | 2.30Å | 2.46Å | |
| C3' | O3' | sing | 1.44Å | 1.44Å | |
| C3' | C4' | sing | 1.53Å | 1.51Å | |
| C3' | H3' | sing | 0.99Å | 1.11Å | |
| C4' | O4' | sing | 1.44Å | 1.44Å | |
| C4' | H4'1 | sing | 0.98Å | 1.11Å | |
| C4' | H4'2 | sing | 0.98Å | 1.12Å | |
| O4' | P | sing | 1.57Å | 1.61Å | |
| P | O1P | sing | 1.54Å | 1.50Å | |
| P | O2P | sing | 1.54Å | 1.54Å | |
| P | O3P | doub | 1.49Å | 1.49Å | |
| O1P | HP1 | sing | 0.89Å | 0.95Å | |
| O2P | HP2 | sing | 0.89Å | 0.95Å | |
| MOM1 | OM1 | doub | 1.66Å | 1.74Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C10 | 119.8° | 118.0° |
| N1 | C2 | N2 | 119.4° | 119.2° |
| N1 | C2 | N3 | 122.9° | 123.0° |
| N1 | C10 | N8 | 119.5° | 116.6° |
| N1 | C10 | C9 | 121.0° | 122.4° |
| N2 | C2 | N3 | 117.7° | 117.9° |
| C2 | N2 | H2N1 | 119.4° | 120.1° |
| C2 | N2 | H2N2 | 117.7° | 120.6° |
| C2 | N3 | C4 | 121.8° | 122.4° |
| C2 | N3 | H3 | 119.1° | 119.1° |
| H2N1 | N2 | H2N2 | 122.9° | 119.3° |
| C4 | N3 | H3 | 119.1° | 118.5° |
| N3 | C4 | O4 | 121.0° | 119.7° |
| N3 | C4 | C9 | 118.6° | 115.0° |
| O4 | C4 | C9 | 120.4° | 125.3° |
| C4 | C9 | N5 | 124.0° | 121.3° |
| C4 | C9 | C10 | 115.9° | 119.2° |
| C6 | N5 | C9 | 119.1° | 123.1° |
| C6 | N5 | H5 | 120.4° | 119.5° |
| N5 | C6 | C7 | 112.4° | 112.5° |
| N5 | C6 | C1' | 117.0° | 110.3° |
| N5 | C6 | H6 | 105.0° | 107.7° |
| C9 | N5 | H5 | 120.5° | 117.4° |
| N5 | C9 | C10 | 120.0° | 119.5° |
| C7 | C6 | C1' | 111.2° | 112.6° |
| C7 | C6 | H6 | 105.0° | 106.2° |
| C6 | C7 | N8 | 113.6° | 113.3° |
| C6 | C7 | O3' | 110.7° | 110.8° |
| C6 | C7 | H7 | 108.3° | 108.9° |
| C1' | C6 | H6 | 105.1° | 107.3° |
| C6 | C1' | S1' | 117.1° | 117.1° |
| C6 | C1' | C2' | 120.1° | 123.0° |
| N8 | C7 | O3' | 107.4° | 107.2° |
| N8 | C7 | H7 | 108.4° | 107.7° |
| C7 | N8 | C10 | 123.2° | 122.8° |
| C7 | N8 | H8 | 118.4° | 119.0° |
| O3' | C7 | H7 | 108.3° | 108.8° |
| C7 | O3' | C3' | 112.1° | 120.3° |
| C10 | N8 | H8 | 118.4° | 118.2° |
| N8 | C10 | C9 | 119.5° | 121.0° |
| S1' | C1' | C2' | 122.5° | 119.8° |
| C1' | S1' | MOM1 | 108.4° | 107.5° |
| C1' | C2' | S2' | 120.4° | 117.7° |
| C1' | C2' | C3' | 121.4° | 121.8° |
| S1' | MOM1 | S2' | 80.2° | 80.3° |
| S1' | MOM1 | OM1 | 106.7° | 90.1° |
| S2' | C2' | C3' | 118.2° | 120.5° |
| C2' | S2' | MOM1 | 107.8° | 107.9° |
| C2' | C3' | O3' | 114.7° | 112.5° |
| C2' | C3' | C4' | 111.4° | 114.1° |
| C2' | C3' | H3' | 107.7° | 107.1° |
| S2' | MOM1 | OM1 | 111.1° | 89.9° |
| O3' | C3' | C4' | 107.2° | 105.9° |
| O3' | C3' | H3' | 107.8° | 108.8° |
| C4' | C3' | H3' | 107.8° | 108.3° |
| C3' | C4' | O4' | 108.9° | 110.1° |
| C3' | C4' | H4'1 | 112.4° | 109.4° |
| C3' | C4' | H4'2 | 112.4° | 109.2° |
| O4' | C4' | H4'1 | 112.4° | 109.9° |
| O4' | C4' | H4'2 | 112.4° | 110.2° |
| C4' | O4' | P | 118.8° | 122.7° |
| H4'1 | C4' | H4'2 | 98.0° | 108.0° |
| O4' | P | O1P | 105.7° | 106.4° |
| O4' | P | O2P | 102.6° | 106.1° |
| O4' | P | O3P | 105.9° | 112.5° |
| O1P | P | O2P | 114.0° | 106.5° |
| O1P | P | O3P | 117.6° | 112.5° |
| P | O1P | HP1 | 105.6° | 109.4° |
| O2P | P | O3P | 109.4° | 112.3° |
| P | O2P | HP2 | 102.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N2 | N3 | 178.6° | 179.7° |
| N1 | C2 | N2 | H2N1 | 180.0° | 0.1° |
| N1 | C2 | N2 | H2N2 | 1.4° | 180.0° |
| N1 | C2 | N3 | C4 | 1.5° | 0.7° |
| N1 | C2 | N3 | H3 | 178.5° | 179.6° |
| C2 | N1 | C10 | N8 | 179.7° | 180.0° |
| C2 | N1 | C10 | C9 | 1.1° | 2.0° |
| C10 | N1 | C2 | N2 | 179.4° | 179.2° |
| C10 | N1 | C2 | N3 | 2.0° | 1.2° |
| N1 | C10 | C9 | C4 | 0.2° | 2.3° |
| N1 | C10 | C9 | N5 | 175.8° | 179.4° |
| N1 | C10 | N8 | C7 | 178.7° | 170.3° |
| N1 | C10 | N8 | C9 | 178.5° | 178.0° |
| N1 | C10 | N8 | H8 | 1.3° | 9.9° |
| C2 | N2 | H2N1 | H2N2 | 178.6° | 179.9° |
| N2 | C2 | N3 | C4 | 179.9° | 179.7° |
| N2 | C2 | N3 | H3 | 0.1° | 0.0° |
| N3 | C2 | N2 | H2N1 | 1.4° | 179.6° |
| N3 | C2 | N2 | H2N2 | 180.0° | 0.3° |
| C2 | N3 | C4 | H3 | 180.0° | 179.7° |
| C2 | N3 | C4 | O4 | 179.9° | 179.7° |
| C2 | N3 | C4 | C9 | 0.1° | 0.9° |
| N3 | C4 | O4 | C9 | 180.0° | 178.7° |
| N3 | C4 | C9 | N5 | 176.1° | 179.9° |
| N3 | C4 | C9 | C10 | 0.7° | 1.7° |
| H3 | N3 | C4 | O4 | 0.1° | 0.6° |
| H3 | N3 | C4 | C9 | 179.9° | 179.4° |
| O4 | C4 | C9 | N5 | 3.9° | 1.4° |
| O4 | C4 | C9 | C10 | 179.3° | 179.6° |
| C4 | C9 | N5 | C6 | 157.5° | 172.0° |
| C4 | C9 | N5 | C10 | 175.2° | 178.2° |
| C4 | C9 | N5 | H5 | 22.4° | 7.7° |
| C4 | C9 | C10 | N8 | 178.3° | 179.8° |
| C6 | N5 | C9 | H5 | 180.0° | 179.7° |
| N5 | C6 | C7 | C1' | 133.3° | 125.3° |
| N5 | C6 | C7 | H6 | 113.6° | 117.6° |
| N5 | C6 | C1' | H6 | 116.0° | 117.1° |
| N5 | C6 | C7 | N8 | 38.5° | 31.4° |
| N5 | C6 | C7 | O3' | 82.4° | 89.2° |
| N5 | C6 | C7 | H7 | 158.9° | 151.2° |
| C6 | N5 | C9 | C10 | 17.7° | 9.8° |
| N5 | C6 | C1' | S1' | 71.3° | 65.2° |
| N5 | C6 | C1' | C2' | 114.6° | 115.8° |
| C9 | N5 | C6 | C7 | 37.8° | 24.8° |
| C9 | N5 | C6 | C1' | 168.2° | 151.3° |
| C9 | N5 | C6 | H6 | 75.8° | 91.9° |
| N5 | C9 | C10 | N8 | 2.7° | 1.5° |
| H5 | N5 | C6 | C7 | 142.3° | 155.5° |
| H5 | N5 | C6 | C1' | 11.9° | 28.9° |
| H5 | N5 | C6 | H6 | 104.1° | 87.8° |
| H5 | N5 | C9 | C10 | 162.4° | 170.5° |
| C7 | C6 | C1' | H6 | 113.1° | 116.5° |
| C6 | C7 | N8 | O3' | 122.8° | 122.6° |
| C6 | C7 | N8 | H7 | 120.4° | 120.5° |
| C6 | C7 | O3' | H7 | 118.6° | 119.7° |
| C6 | C7 | N8 | C10 | 21.2° | 26.8° |
| C6 | C7 | N8 | H8 | 158.8° | 153.0° |
| C7 | C6 | C1' | S1' | 157.7° | 168.3° |
| C7 | C6 | C1' | C2' | 16.4° | 10.7° |
| C6 | C7 | O3' | C3' | 63.8° | 53.6° |
| C1' | C6 | C7 | N8 | 171.8° | 156.7° |
| C1' | C6 | C7 | O3' | 50.8° | 36.1° |
| C1' | C6 | C7 | H7 | 67.8° | 83.5° |
| C6 | C1' | S1' | C2' | 173.9° | 179.1° |
| C6 | C1' | S1' | MOM1 | 166.5° | 164.8° |
| C6 | C1' | C2' | S2' | 171.7° | 175.9° |
| C6 | C1' | C2' | C3' | 5.6° | 3.3° |
| H6 | C6 | C7 | N8 | 75.1° | 86.2° |
| H6 | C6 | C7 | O3' | 163.9° | 153.2° |
| H6 | C6 | C7 | H7 | 45.3° | 33.6° |
| H6 | C6 | C1' | S1' | 44.6° | 51.9° |
| H6 | C6 | C1' | C2' | 129.4° | 127.2° |
| N8 | C7 | O3' | H7 | 116.8° | 116.2° |
| C7 | N8 | C10 | H8 | 180.0° | 179.8° |
| C7 | N8 | C10 | C9 | 0.2° | 11.7° |
| N8 | C7 | O3' | C3' | 171.7° | 177.7° |
| O3' | C7 | N8 | C10 | 101.6° | 95.8° |
| O3' | C7 | N8 | H8 | 78.4° | 84.4° |
| C7 | O3' | C3' | C2' | 40.6° | 39.4° |
| C7 | O3' | C3' | C4' | 164.8° | 164.7° |
| C7 | O3' | C3' | H3' | 79.4° | 79.0° |
| H7 | C7 | N8 | C10 | 141.7° | 147.3° |
| H7 | C7 | N8 | H8 | 38.3° | 32.5° |
| H7 | C7 | O3' | C3' | 54.9° | 66.1° |
| H8 | N8 | C10 | C9 | 179.8° | 168.2° |
| S1' | C1' | C2' | S2' | 2.0° | 3.2° |
| S1' | C1' | C2' | C3' | 179.3° | 177.7° |
| C1' | S1' | MOM1 | S2' | 6.9° | 20.6° |
| C1' | S1' | MOM1 | OM1 | 102.3° | 69.2° |
| C2' | C1' | S1' | MOM1 | 7.4° | 16.2° |
| C1' | C2' | S2' | C3' | 177.4° | 179.2° |
| C1' | C2' | S2' | MOM1 | 4.4° | 20.9° |
| C1' | C2' | C3' | O3' | 5.4° | 8.9° |
| C1' | C2' | C3' | C4' | 127.4° | 129.5° |
| C1' | C2' | C3' | H3' | 114.6° | 110.6° |
| S1' | MOM1 | S2' | C2' | 6.2° | 22.2° |
| S1' | MOM1 | S2' | OM1 | 104.2° | 90.1° |
| S2' | C2' | C3' | O3' | 177.2° | 172.0° |
| S2' | C2' | C3' | C4' | 55.2° | 51.4° |
| S2' | C2' | C3' | H3' | 62.8° | 68.5° |
| C2' | S2' | MOM1 | OM1 | 98.0° | 68.0° |
| C3' | C2' | S2' | MOM1 | 173.0° | 159.9° |
| C2' | C3' | O3' | C4' | 124.2° | 125.3° |
| C2' | C3' | O3' | H3' | 120.0° | 118.5° |
| C2' | C3' | C4' | H3' | 118.0° | 119.2° |
| C2' | C3' | C4' | O4' | 178.3° | 90.0° |
| C2' | C3' | C4' | H4'1 | 53.1° | 149.2° |
| C2' | C3' | C4' | H4'2 | 56.4° | 31.1° |
| O3' | C3' | C4' | H3' | 115.8° | 116.6° |
| O3' | C3' | C4' | O4' | 52.1° | 145.8° |
| O3' | C3' | C4' | H4'1 | 73.2° | 25.0° |
| O3' | C3' | C4' | H4'2 | 177.3° | 93.1° |
| C3' | C4' | O4' | H4'1 | 125.2° | 120.6° |
| C3' | C4' | O4' | H4'2 | 125.2° | 120.5° |
| C3' | C4' | H4'1 | H4'2 | 118.4° | 118.8° |
| C3' | C4' | O4' | P | 164.2° | 154.4° |
| H3' | C3' | C4' | O4' | 63.7° | 29.2° |
| H3' | C3' | C4' | H4'1 | 171.1° | 91.6° |
| H3' | C3' | C4' | H4'2 | 61.6° | 150.3° |
| O4' | C4' | H4'1 | H4'2 | 118.4° | 120.2° |
| C4' | O4' | P | O1P | 53.9° | 67.7° |
| C4' | O4' | P | O2P | 65.8° | 179.1° |
| C4' | O4' | P | O3P | 179.5° | 55.9° |
| H4'1 | C4' | O4' | P | 38.9° | 85.1° |
| H4'2 | C4' | O4' | P | 70.6° | 33.8° |
| O4' | P | O1P | O2P | 111.9° | 112.9° |
| O4' | P | O1P | O3P | 118.0° | 123.7° |
| O4' | P | O2P | O3P | 112.1° | 123.3° |
| O4' | P | O1P | HP1 | 180.0° | 180.0° |
| O4' | P | O2P | HP2 | 179.9° | 60.0° |
| O1P | P | O2P | O3P | 134.1° | 123.6° |
| O1P | P | O2P | HP2 | 66.3° | 173.2° |
| O2P | P | O1P | HP1 | 68.1° | 67.1° |
| O3P | P | O1P | HP1 | 62.0° | 56.3° |
| O3P | P | O2P | HP2 | 67.8° | 63.3° |
