E3M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OS2 | S1 | doub | 1.42Å | 1.43Å | |
| OS1 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | OS3 | sing | 1.52Å | 1.43Å | |
| S1 | C1 | sing | 1.81Å | 1.80Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| N3 | C3 | sing | 1.47Å | 1.49Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| O9 | C9 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | N4 | sing | 1.46Å | 1.45Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | O7 | sing | 1.43Å | 1.42Å | |
| C8 | O8 | sing | 1.43Å | 1.42Å | |
| C9 | N4 | sing | 1.35Å | 1.33Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| N3 | H5 | sing | 1.01Å | 1.00Å | |
| N3 | H6 | sing | 1.01Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| O6 | H15 | sing | 0.97Å | 0.95Å | |
| O7 | H17 | sing | 0.97Å | 0.95Å | |
| O8 | H20 | sing | 0.97Å | 0.95Å | |
| OS3 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OS2 | S1 | OS1 | 113.3° | 121.1° |
| OS2 | S1 | OS3 | 112.0° | 104.3° |
| OS2 | S1 | C1 | 106.6° | 110.6° |
| OS1 | S1 | OS3 | 112.7° | 104.2° |
| OS1 | S1 | C1 | 105.9° | 110.5° |
| OS3 | S1 | C1 | 105.8° | 104.4° |
| S1 | OS3 | H21 | 109.5° | 114.0° |
| S1 | C1 | C2 | 113.9° | 109.5° |
| S1 | C1 | O5 | 108.8° | 109.5° |
| S1 | C1 | H1 | 105.7° | 109.5° |
| C1 | C2 | C3 | 109.7° | 109.2° |
| C2 | C1 | O5 | 109.8° | 109.4° |
| C2 | C1 | H1 | 108.7° | 109.5° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| C1 | C2 | H2 | 109.4° | 109.5° |
| C2 | C3 | N3 | 110.6° | 109.5° |
| C2 | C3 | C4 | 109.8° | 109.1° |
| C3 | C2 | H3 | 109.4° | 109.5° |
| C3 | C2 | H2 | 109.4° | 109.5° |
| C2 | C3 | H4 | 108.7° | 109.6° |
| O6 | C6 | C5 | 109.5° | 109.5° |
| O6 | C6 | C7 | 110.2° | 109.5° |
| O6 | C6 | H14 | 109.6° | 109.5° |
| C6 | O6 | H15 | 109.5° | 114.0° |
| C1 | O5 | C5 | 112.1° | 114.1° |
| O5 | C1 | H1 | 109.9° | 109.5° |
| O5 | C5 | C4 | 108.3° | 109.4° |
| O5 | C5 | C6 | 105.6° | 109.5° |
| O5 | C5 | H13 | 110.5° | 109.5° |
| N3 | C3 | C4 | 110.1° | 109.5° |
| N3 | C3 | H4 | 109.1° | 109.6° |
| C3 | N3 | H5 | 109.5° | 111.0° |
| C3 | N3 | H6 | 109.5° | 111.0° |
| C3 | C4 | C5 | 111.5° | 109.1° |
| C3 | C4 | N4 | 110.6° | 109.6° |
| C4 | C3 | H4 | 108.6° | 109.5° |
| C3 | C4 | H8 | 107.5° | 109.5° |
| O9 | C9 | N4 | 121.9° | 120.0° |
| O9 | C9 | C10 | 122.0° | 120.0° |
| C5 | C4 | N4 | 111.1° | 109.6° |
| C4 | C5 | C6 | 114.0° | 109.5° |
| C5 | C4 | H8 | 107.5° | 109.5° |
| C4 | C5 | H13 | 109.1° | 109.5° |
| C4 | N4 | C9 | 123.2° | 120.0° |
| N4 | C4 | H8 | 108.5° | 109.6° |
| C4 | N4 | H9 | 118.4° | 120.0° |
| C5 | C6 | C7 | 110.7° | 109.4° |
| C6 | C5 | H13 | 109.3° | 109.4° |
| C5 | C6 | H14 | 108.4° | 109.4° |
| C6 | C7 | C8 | 114.2° | 109.4° |
| C6 | C7 | O7 | 107.7° | 109.5° |
| C7 | C6 | H14 | 108.3° | 109.5° |
| C6 | C7 | H16 | 108.0° | 109.5° |
| C8 | C7 | O7 | 109.3° | 109.5° |
| C7 | C8 | O8 | 111.7° | 109.4° |
| C7 | C8 | H18 | 108.9° | 109.4° |
| C7 | C8 | H19 | 108.9° | 109.5° |
| C8 | C7 | H16 | 108.2° | 109.5° |
| O7 | C7 | H16 | 109.4° | 109.5° |
| C7 | O7 | H17 | 109.5° | 114.0° |
| O8 | C8 | H18 | 108.9° | 109.5° |
| O8 | C8 | H19 | 108.9° | 109.5° |
| C8 | O8 | H20 | 109.5° | 113.9° |
| N4 | C9 | C10 | 116.1° | 120.0° |
| C9 | N4 | H9 | 118.4° | 120.0° |
| C9 | C10 | H12 | 109.5° | 109.5° |
| C9 | C10 | H10 | 109.4° | 109.5° |
| C9 | C10 | H11 | 109.5° | 109.5° |
| H18 | C8 | H19 | 109.5° | 109.5° |
| H3 | C2 | H2 | 109.5° | 109.6° |
| H12 | C10 | H10 | 109.5° | 109.5° |
| H12 | C10 | H11 | 109.4° | 109.4° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H5 | N3 | H6 | 109.4° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OS2 | S1 | OS1 | OS3 | 128.4° | 116.7° |
| OS2 | S1 | OS1 | C1 | 116.5° | 131.6° |
| OS2 | S1 | OS3 | C1 | 115.7° | 116.1° |
| OS2 | S1 | C1 | C2 | 70.7° | 68.3° |
| OS2 | S1 | C1 | O5 | 52.0° | 51.6° |
| OS2 | S1 | C1 | H1 | 170.0° | 171.6° |
| OS2 | S1 | OS3 | H21 | 0.0° | 64.0° |
| OS1 | S1 | OS3 | C1 | 115.2° | 116.0° |
| OS1 | S1 | C1 | C2 | 50.2° | 68.5° |
| OS1 | S1 | C1 | O5 | 172.9° | 171.6° |
| OS1 | S1 | C1 | H1 | 69.1° | 51.5° |
| OS1 | S1 | OS3 | H21 | 129.1° | 63.9° |
| OS3 | S1 | C1 | C2 | 169.9° | 179.9° |
| OS3 | S1 | C1 | O5 | 67.3° | 60.1° |
| OS3 | S1 | C1 | H1 | 50.7° | 60.0° |
| S1 | C1 | C2 | O5 | 122.2° | 119.9° |
| S1 | C1 | C2 | H1 | 117.5° | 120.1° |
| S1 | C1 | C2 | C3 | 179.2° | 177.6° |
| S1 | C1 | O5 | H1 | 115.3° | 120.1° |
| S1 | C1 | O5 | C5 | 169.5° | 178.9° |
| S1 | C1 | C2 | H3 | 60.8° | 57.7° |
| S1 | C1 | C2 | H2 | 59.1° | 62.5° |
| C1 | S1 | OS3 | H21 | 115.7° | 179.9° |
| C1 | C2 | C3 | H3 | 120.0° | 119.9° |
| C1 | C2 | C3 | H2 | 120.0° | 119.9° |
| C2 | C1 | O5 | H1 | 119.5° | 119.9° |
| C2 | C1 | O5 | C5 | 65.2° | 61.2° |
| C1 | C2 | C3 | N3 | 174.2° | 176.9° |
| C1 | C2 | C3 | C4 | 52.6° | 57.0° |
| C1 | C2 | H3 | H2 | 119.9° | 120.2° |
| C1 | C2 | C3 | H4 | 66.1° | 62.9° |
| C3 | C2 | C1 | O5 | 58.6° | 57.6° |
| C2 | C3 | N3 | C4 | 121.5° | 119.6° |
| C2 | C3 | N3 | H4 | 119.5° | 120.3° |
| C2 | C3 | C4 | H4 | 118.7° | 119.9° |
| C2 | C3 | C4 | C5 | 52.2° | 57.0° |
| C2 | C3 | C4 | N4 | 176.3° | 176.9° |
| C3 | C2 | C1 | H1 | 61.6° | 62.4° |
| C3 | C2 | H3 | H2 | 119.9° | 120.1° |
| C2 | C3 | C4 | H8 | 65.4° | 62.9° |
| C2 | C3 | N3 | H5 | 180.0° | 59.9° |
| C2 | C3 | N3 | H6 | 60.0° | 176.1° |
| O6 | C6 | C5 | O5 | 52.3° | 64.9° |
| O6 | C6 | C5 | C4 | 66.5° | 55.0° |
| O6 | C6 | C5 | C7 | 121.8° | 120.0° |
| O6 | C6 | C5 | H14 | 119.6° | 120.0° |
| O6 | C6 | C7 | H14 | 119.9° | 120.1° |
| O6 | C6 | C7 | C8 | 61.0° | 60.1° |
| O6 | C6 | C7 | O7 | 177.5° | 180.0° |
| O6 | C6 | C5 | H13 | 171.1° | 175.1° |
| O6 | C6 | C7 | H16 | 59.4° | 59.9° |
| C1 | O5 | C5 | C4 | 62.8° | 61.2° |
| C1 | O5 | C5 | C6 | 174.7° | 178.8° |
| O5 | C1 | C2 | H3 | 61.5° | 62.3° |
| O5 | C1 | C2 | H2 | 178.6° | 177.5° |
| C1 | O5 | C5 | H13 | 56.6° | 58.9° |
| O5 | C5 | C4 | C3 | 56.0° | 57.6° |
| O5 | C5 | C4 | C6 | 117.3° | 120.0° |
| O5 | C5 | C4 | H13 | 120.3° | 120.0° |
| O5 | C5 | C4 | N4 | 179.9° | 177.5° |
| O5 | C5 | C6 | H13 | 118.8° | 120.0° |
| O5 | C5 | C6 | C7 | 69.5° | 55.0° |
| C5 | O5 | C1 | H1 | 54.3° | 58.8° |
| O5 | C5 | C4 | H8 | 61.6° | 62.3° |
| O5 | C5 | C6 | H14 | 171.8° | 175.1° |
| N3 | C3 | C4 | H4 | 119.4° | 120.2° |
| N3 | C3 | C4 | C5 | 174.1° | 176.8° |
| N3 | C3 | C4 | N4 | 61.7° | 63.2° |
| N3 | C3 | C2 | H3 | 54.2° | 57.0° |
| N3 | C3 | C2 | H2 | 65.7° | 63.2° |
| N3 | C3 | C4 | H8 | 56.5° | 57.0° |
| C3 | N3 | H5 | H6 | 120.0° | 124.0° |
| C3 | C4 | C5 | N4 | 123.9° | 120.0° |
| C3 | C4 | C5 | H8 | 117.6° | 119.8° |
| C3 | C4 | N4 | H8 | 117.7° | 120.1° |
| C3 | C4 | C5 | C6 | 173.2° | 177.6° |
| C3 | C4 | N4 | C9 | 109.7° | 85.0° |
| C4 | C3 | C2 | H3 | 67.4° | 62.9° |
| C4 | C3 | C2 | H2 | 172.6° | 176.9° |
| C3 | C4 | C5 | H13 | 64.3° | 62.5° |
| C4 | C3 | N3 | H5 | 58.5° | 179.6° |
| C4 | C3 | N3 | H6 | 61.4° | 56.4° |
| C3 | C4 | N4 | H9 | 70.3° | 95.0° |
| O9 | C9 | N4 | C4 | 2.8° | 0.0° |
| O9 | C9 | N4 | C10 | 179.1° | 179.9° |
| O9 | C9 | C10 | H12 | 0.0° | 179.9° |
| O9 | C9 | C10 | H10 | 120.0° | 60.0° |
| O9 | C9 | C10 | H11 | 120.0° | 60.0° |
| O9 | C9 | N4 | H9 | 177.2° | 179.9° |
| C5 | C4 | N4 | H8 | 117.9° | 120.2° |
| C4 | C5 | C6 | H13 | 122.4° | 120.0° |
| C4 | C5 | C6 | C7 | 171.7° | 175.0° |
| C5 | C4 | N4 | C9 | 125.9° | 155.3° |
| C5 | C4 | C3 | H4 | 66.5° | 63.0° |
| C4 | C5 | C6 | H14 | 53.0° | 65.0° |
| C5 | C4 | N4 | H9 | 54.1° | 24.7° |
| N4 | C4 | C5 | C6 | 62.9° | 62.5° |
| C4 | N4 | C9 | H9 | 180.0° | 180.0° |
| C4 | N4 | C9 | C10 | 178.1° | 180.0° |
| N4 | C4 | C3 | H4 | 57.6° | 57.0° |
| N4 | C4 | C5 | H13 | 59.6° | 57.5° |
| C5 | C6 | C7 | H14 | 118.7° | 120.0° |
| C5 | C6 | C7 | C8 | 177.7° | 180.0° |
| C5 | C6 | C7 | O7 | 56.1° | 60.1° |
| C6 | C5 | C4 | H8 | 55.6° | 57.7° |
| C5 | C6 | C7 | H16 | 61.9° | 60.0° |
| C5 | C6 | O6 | H15 | 180.0° | 60.0° |
| C6 | C7 | C8 | O7 | 120.7° | 119.9° |
| C6 | C7 | C8 | H16 | 120.3° | 120.0° |
| C6 | C7 | O7 | H16 | 117.1° | 120.1° |
| C6 | C7 | C8 | O8 | 60.3° | 175.0° |
| C6 | C7 | C8 | H18 | 179.4° | 55.0° |
| C6 | C7 | C8 | H19 | 60.1° | 65.0° |
| C7 | C6 | C5 | H13 | 49.3° | 65.0° |
| C7 | C6 | O6 | H15 | 57.9° | 60.0° |
| C6 | C7 | O7 | H17 | 180.0° | 60.0° |
| C8 | C7 | O7 | H16 | 118.2° | 120.0° |
| C7 | C8 | O8 | H18 | 120.3° | 120.0° |
| C7 | C8 | O8 | H19 | 120.3° | 120.0° |
| C7 | C8 | H18 | H19 | 119.0° | 120.0° |
| C8 | C7 | C6 | H14 | 58.9° | 60.0° |
| C8 | C7 | O7 | H17 | 55.4° | 60.0° |
| C7 | C8 | O8 | H20 | 180.0° | 180.0° |
| O7 | C7 | C8 | O8 | 60.4° | 65.0° |
| O7 | C7 | C8 | H18 | 59.9° | 175.0° |
| O7 | C7 | C8 | H19 | 179.2° | 55.0° |
| O7 | C7 | C6 | H14 | 62.6° | 59.9° |
| O8 | C8 | H18 | H19 | 119.0° | 120.0° |
| O8 | C8 | C7 | H16 | 179.4° | 55.0° |
| C9 | N4 | C4 | H8 | 8.0° | 35.1° |
| N4 | C9 | C10 | H12 | 179.1° | 0.0° |
| N4 | C9 | C10 | H10 | 60.9° | 120.0° |
| N4 | C9 | C10 | H11 | 59.1° | 120.0° |
| C9 | C10 | H12 | H10 | 120.0° | 120.0° |
| C9 | C10 | H12 | H11 | 120.0° | 120.0° |
| C9 | C10 | H10 | H11 | 120.0° | 120.0° |
| C10 | C9 | N4 | H9 | 1.9° | 0.0° |
| H1 | C1 | C2 | H3 | 178.3° | 177.7° |
| H1 | C1 | C2 | H2 | 58.4° | 57.6° |
| H18 | C8 | C7 | H16 | 59.1° | 65.0° |
| H18 | C8 | O8 | H20 | 59.7° | 60.0° |
| H19 | C8 | C7 | H16 | 60.2° | 175.0° |
| H19 | C8 | O8 | H20 | 59.7° | 60.0° |
| H3 | C2 | C3 | H4 | 173.9° | 177.2° |
| H2 | C2 | C3 | H4 | 54.0° | 57.0° |
| H4 | C3 | C4 | H8 | 175.9° | 177.2° |
| H4 | C3 | N3 | H5 | 60.6° | 60.3° |
| H4 | C3 | N3 | H6 | 179.5° | 63.7° |
| H8 | C4 | C5 | H13 | 178.1° | 177.7° |
| H8 | C4 | N4 | H9 | 172.0° | 144.9° |
| H12 | C10 | H10 | H11 | 120.0° | 119.9° |
| H13 | C5 | C6 | H14 | 69.3° | 55.0° |
| H14 | C6 | C7 | H16 | 179.3° | 180.0° |
| H14 | C6 | O6 | H15 | 61.2° | 180.0° |
| H16 | C7 | O7 | H17 | 62.9° | 180.0° |
