SS9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S11 | C10 | sing | 1.81Å | 1.81Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | N5 | sing | 1.47Å | 1.45Å | |
| C6 | N5 | sing | 1.47Å | 1.46Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| N1 | H17 | sing | 1.01Å | 1.00Å | |
| N1 | H18 | sing | 1.01Å | 1.00Å | |
| N5 | H20 | sing | 1.01Å | 1.00Å | |
| S11 | H22 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S11 | C10 | C9 | 114.4° | 109.4° |
| S11 | C10 | H15 | 108.2° | 109.5° |
| S11 | C10 | H16 | 108.2° | 109.5° |
| C10 | S11 | H22 | 102.0° | 103.0° |
| C10 | C9 | C8 | 110.1° | 109.4° |
| C10 | C9 | H13 | 109.3° | 109.5° |
| C10 | C9 | H14 | 109.3° | 109.5° |
| C9 | C10 | H15 | 108.2° | 109.5° |
| C9 | C10 | H16 | 108.2° | 109.5° |
| C9 | C8 | C7 | 114.9° | 109.5° |
| C9 | C8 | H11 | 108.1° | 109.5° |
| C9 | C8 | H12 | 108.1° | 109.5° |
| C8 | C9 | H13 | 109.3° | 109.5° |
| C8 | C9 | H14 | 109.3° | 109.5° |
| N1 | C2 | C3 | 107.0° | 109.5° |
| N1 | C2 | H1 | 110.1° | 109.4° |
| N1 | C2 | H2 | 110.1° | 109.5° |
| C2 | N1 | H17 | 109.5° | 111.0° |
| C2 | N1 | H18 | 109.4° | 111.0° |
| C2 | C3 | C4 | 110.9° | 109.5° |
| C3 | C2 | H1 | 110.1° | 109.5° |
| C3 | C2 | H2 | 110.1° | 109.5° |
| C2 | C3 | H3 | 109.1° | 109.5° |
| C2 | C3 | H4 | 109.1° | 109.5° |
| C8 | C7 | C6 | 108.0° | 109.5° |
| C8 | C7 | H9 | 109.8° | 109.5° |
| C8 | C7 | H10 | 109.9° | 109.4° |
| C7 | C8 | H11 | 108.1° | 109.5° |
| C7 | C8 | H12 | 108.1° | 109.4° |
| C7 | C6 | N5 | 115.8° | 109.5° |
| C7 | C6 | H7 | 107.8° | 109.4° |
| C7 | C6 | H8 | 107.9° | 109.4° |
| C6 | C7 | H9 | 109.8° | 109.5° |
| C6 | C7 | H10 | 109.8° | 109.5° |
| C3 | C4 | N5 | 110.7° | 109.5° |
| C4 | C3 | H3 | 109.1° | 109.5° |
| C4 | C3 | H4 | 109.1° | 109.5° |
| C3 | C4 | H5 | 109.2° | 109.4° |
| C3 | C4 | H6 | 109.2° | 109.5° |
| C4 | N5 | C6 | 122.0° | 111.0° |
| N5 | C4 | H5 | 109.2° | 109.5° |
| N5 | C4 | H6 | 109.2° | 109.4° |
| C4 | N5 | H20 | 106.3° | 111.0° |
| N5 | C6 | H7 | 107.9° | 109.5° |
| N5 | C6 | H8 | 107.9° | 109.5° |
| C6 | N5 | H20 | 106.3° | 111.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.4° |
| H5 | C4 | H6 | 109.5° | 109.6° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.4° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| H17 | N1 | H18 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S11 | C10 | C9 | H15 | 120.7° | 120.0° |
| S11 | C10 | C9 | H16 | 120.7° | 120.0° |
| S11 | C10 | C9 | C8 | 172.7° | 180.0° |
| S11 | C10 | C9 | H13 | 52.6° | 60.0° |
| S11 | C10 | C9 | H14 | 67.2° | 60.0° |
| S11 | C10 | H15 | H16 | 117.8° | 120.0° |
| C10 | C9 | C8 | H13 | 120.1° | 120.0° |
| C10 | C9 | C8 | H14 | 120.1° | 120.0° |
| C10 | C9 | C8 | C7 | 166.2° | 180.0° |
| C10 | C9 | C8 | H11 | 73.0° | 60.0° |
| C10 | C9 | C8 | H12 | 45.4° | 60.0° |
| C10 | C9 | H13 | H14 | 119.7° | 120.0° |
| C9 | C10 | H15 | H16 | 117.7° | 120.0° |
| C9 | C10 | S11 | H22 | 180.0° | 180.0° |
| C9 | C8 | C7 | H11 | 120.8° | 120.0° |
| C9 | C8 | C7 | H12 | 120.8° | 120.0° |
| C9 | C8 | C7 | C6 | 173.2° | 180.0° |
| C9 | C8 | C7 | H9 | 67.1° | 60.0° |
| C9 | C8 | C7 | H10 | 53.4° | 60.0° |
| C9 | C8 | H11 | H12 | 117.5° | 120.0° |
| C8 | C9 | H13 | H14 | 119.7° | 120.0° |
| C8 | C9 | C10 | H15 | 66.6° | 60.0° |
| C8 | C9 | C10 | H16 | 52.0° | 60.0° |
| N1 | C2 | C3 | H1 | 119.6° | 119.9° |
| N1 | C2 | C3 | H2 | 119.6° | 120.0° |
| N1 | C2 | C3 | C4 | 174.6° | 180.0° |
| N1 | C2 | H1 | H2 | 121.1° | 120.0° |
| N1 | C2 | C3 | H3 | 54.4° | 60.0° |
| N1 | C2 | C3 | H4 | 65.2° | 60.0° |
| C2 | N1 | H17 | H18 | 120.0° | 124.0° |
| C2 | C3 | C4 | H3 | 120.2° | 120.0° |
| C2 | C3 | C4 | H4 | 120.2° | 120.0° |
| C2 | C3 | C4 | N5 | 174.3° | 180.0° |
| C3 | C2 | H1 | H2 | 121.2° | 120.0° |
| C2 | C3 | H3 | H4 | 119.4° | 120.0° |
| C2 | C3 | C4 | H5 | 65.5° | 60.0° |
| C2 | C3 | C4 | H6 | 54.1° | 60.1° |
| C3 | C2 | N1 | H17 | 180.0° | 56.0° |
| C3 | C2 | N1 | H18 | 60.0° | 180.0° |
| C8 | C7 | C6 | H9 | 119.8° | 120.0° |
| C8 | C7 | C6 | H10 | 119.8° | 119.9° |
| C8 | C7 | C6 | N5 | 175.9° | 180.0° |
| C8 | C7 | C6 | H7 | 63.2° | 60.0° |
| C8 | C7 | C6 | H8 | 55.0° | 60.0° |
| C8 | C7 | H9 | H10 | 120.7° | 120.0° |
| C7 | C8 | H11 | H12 | 117.5° | 120.0° |
| C7 | C8 | C9 | H13 | 46.2° | 60.0° |
| C7 | C8 | C9 | H14 | 73.7° | 60.0° |
| C7 | C6 | N5 | C4 | 28.5° | 180.0° |
| C7 | C6 | N5 | H7 | 120.9° | 120.0° |
| C7 | C6 | N5 | H8 | 120.9° | 120.0° |
| C7 | C6 | H7 | H8 | 117.1° | 120.0° |
| C6 | C7 | H9 | H10 | 120.6° | 120.0° |
| C6 | C7 | C8 | H11 | 52.4° | 60.0° |
| C6 | C7 | C8 | H12 | 66.0° | 60.0° |
| C7 | C6 | N5 | H20 | 150.3° | 56.0° |
| C3 | C4 | N5 | H5 | 120.2° | 119.9° |
| C3 | C4 | N5 | H6 | 120.2° | 120.0° |
| C3 | C4 | N5 | C6 | 162.7° | 180.0° |
| C4 | C3 | C2 | H1 | 65.8° | 60.0° |
| C4 | C3 | C2 | H2 | 55.0° | 60.0° |
| C4 | C3 | H3 | H4 | 119.3° | 120.0° |
| C3 | C4 | H5 | H6 | 119.4° | 120.1° |
| C3 | C4 | N5 | H20 | 75.5° | 56.0° |
| C4 | N5 | C6 | H20 | 121.8° | 124.0° |
| N5 | C4 | C3 | H3 | 54.1° | 60.0° |
| N5 | C4 | C3 | H4 | 65.4° | 60.0° |
| N5 | C4 | H5 | H6 | 119.4° | 120.0° |
| C4 | N5 | C6 | H7 | 149.4° | 60.0° |
| C4 | N5 | C6 | H8 | 92.4° | 60.0° |
| C6 | N5 | C4 | H5 | 42.5° | 60.0° |
| C6 | N5 | C4 | H6 | 77.1° | 60.0° |
| N5 | C6 | H7 | H8 | 117.1° | 120.0° |
| N5 | C6 | C7 | H9 | 56.1° | 60.0° |
| N5 | C6 | C7 | H10 | 64.3° | 60.0° |
| H1 | C2 | C3 | H3 | 174.0° | 60.0° |
| H1 | C2 | C3 | H4 | 54.5° | 180.0° |
| H1 | C2 | N1 | H17 | 60.4° | 64.0° |
| H1 | C2 | N1 | H18 | 59.7° | 60.0° |
| H2 | C2 | C3 | H3 | 65.2° | 180.0° |
| H2 | C2 | C3 | H4 | 175.3° | 60.0° |
| H2 | C2 | N1 | H17 | 60.4° | 176.0° |
| H2 | C2 | N1 | H18 | 179.5° | 60.0° |
| H3 | C3 | C4 | H5 | 174.3° | 179.9° |
| H3 | C3 | C4 | H6 | 66.1° | 60.0° |
| H4 | C3 | C4 | H5 | 54.8° | 60.0° |
| H4 | C3 | C4 | H6 | 174.4° | 179.9° |
| H5 | C4 | N5 | H20 | 164.3° | 176.0° |
| H6 | C4 | N5 | H20 | 44.6° | 64.0° |
| H7 | C6 | C7 | H9 | 177.0° | 60.0° |
| H7 | C6 | C7 | H10 | 56.6° | 179.9° |
| H7 | C6 | N5 | H20 | 88.8° | 64.0° |
| H8 | C6 | C7 | H9 | 64.8° | 180.0° |
| H8 | C6 | C7 | H10 | 174.8° | 59.9° |
| H8 | C6 | N5 | H20 | 29.3° | 176.0° |
| H9 | C7 | C8 | H11 | 172.1° | 180.0° |
| H9 | C7 | C8 | H12 | 53.7° | 60.0° |
| H10 | C7 | C8 | H11 | 67.4° | 60.0° |
| H10 | C7 | C8 | H12 | 174.2° | 180.0° |
| H11 | C8 | C9 | H13 | 166.9° | 179.9° |
| H11 | C8 | C9 | H14 | 47.1° | 60.0° |
| H12 | C8 | C9 | H13 | 74.6° | 60.0° |
| H12 | C8 | C9 | H14 | 165.5° | 180.0° |
| H13 | C9 | C10 | H15 | 173.4° | 180.0° |
| H13 | C9 | C10 | H16 | 68.1° | 60.0° |
| H14 | C9 | C10 | H15 | 53.5° | 60.0° |
| H14 | C9 | C10 | H16 | 172.1° | 180.0° |
| H15 | C10 | S11 | H22 | 59.3° | 60.0° |
| H16 | C10 | S11 | H22 | 59.3° | 60.0° |
