X5L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C7 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.57Å | |
| N2 | C11 | sing | 1.47Å | 1.48Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| O2 | S1 | doub | 1.42Å | 1.42Å | |
| C4 | S1 | sing | 1.81Å | 1.80Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| O6 | C12 | doub | 1.21Å | 1.21Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C | C8 | sing | 1.51Å | 1.51Å | |
| C | N | sing | 1.35Å | 1.33Å | |
| S1 | O3 | doub | 1.42Å | 1.42Å | |
| S1 | O1 | sing | 1.52Å | 1.49Å | |
| C12 | O5 | sing | 1.34Å | 1.31Å | |
| N1 | C3 | sing | 1.35Å | 1.34Å | |
| C3 | C1 | sing | 1.51Å | 1.53Å | |
| C3 | O4 | doub | 1.21Å | 1.23Å | |
| C1 | N | sing | 1.46Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | S | sing | 1.81Å | 1.81Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| N2 | H21 | sing | 1.01Å | 1.00Å | |
| N2 | H22 | sing | 1.01Å | 1.00Å | |
| O5 | H24 | sing | 0.97Å | 0.95Å | |
| S | H25 | sing | 1.34Å | 1.30Å | |
| O1 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C7 | 110.4° | 109.5° |
| C6 | C5 | C4 | 111.9° | 109.4° |
| C6 | C5 | H9 | 107.7° | 109.5° |
| C5 | C6 | H10 | 109.5° | 109.5° |
| C5 | C6 | H11 | 109.5° | 109.4° |
| C5 | C6 | H12 | 109.5° | 109.5° |
| C7 | C5 | C4 | 111.8° | 109.4° |
| C7 | C5 | H9 | 107.7° | 109.5° |
| C5 | C7 | H13 | 109.5° | 109.5° |
| C5 | C7 | H14 | 109.5° | 109.5° |
| C5 | C7 | H15 | 109.5° | 109.5° |
| C5 | C4 | S1 | 116.2° | 109.4° |
| C5 | C4 | N1 | 111.6° | 109.4° |
| C5 | C4 | H8 | 107.8° | 109.5° |
| C4 | C5 | H9 | 107.2° | 109.5° |
| N2 | C11 | C12 | 110.5° | 109.4° |
| N2 | C11 | C10 | 110.0° | 109.5° |
| N2 | C11 | H5 | 109.1° | 109.5° |
| C11 | N2 | H21 | 109.5° | 111.0° |
| C11 | N2 | H22 | 109.5° | 111.0° |
| O | C | C8 | 121.7° | 120.0° |
| O | C | N | 122.7° | 120.0° |
| O2 | S1 | C4 | 109.3° | 110.5° |
| O2 | S1 | O3 | 119.1° | 121.0° |
| O2 | S1 | O1 | 109.8° | 104.3° |
| S1 | C4 | N1 | 106.2° | 109.5° |
| C4 | S1 | O3 | 109.0° | 110.6° |
| C4 | S1 | O1 | 99.8° | 104.4° |
| S1 | C4 | H8 | 105.5° | 109.5° |
| C4 | N1 | C3 | 126.5° | 120.0° |
| N1 | C4 | H8 | 109.1° | 109.5° |
| C4 | N1 | H20 | 116.8° | 120.0° |
| O6 | C12 | C11 | 122.7° | 120.0° |
| O6 | C12 | O5 | 124.2° | 120.0° |
| C12 | C11 | C10 | 110.3° | 109.4° |
| C11 | C12 | O5 | 113.1° | 120.0° |
| C12 | C11 | H5 | 108.5° | 109.5° |
| C11 | C10 | C9 | 112.8° | 109.4° |
| C11 | C10 | H3 | 108.6° | 109.5° |
| C11 | C10 | H4 | 108.6° | 109.5° |
| C10 | C11 | H5 | 108.4° | 109.5° |
| C10 | C9 | C8 | 112.6° | 109.5° |
| C9 | C10 | H3 | 108.6° | 109.4° |
| C9 | C10 | H4 | 108.6° | 109.5° |
| C10 | C9 | H18 | 108.7° | 109.5° |
| C10 | C9 | H19 | 108.7° | 109.5° |
| C9 | C8 | C | 113.1° | 109.5° |
| C9 | C8 | H16 | 108.5° | 109.5° |
| C9 | C8 | H17 | 108.6° | 109.5° |
| C8 | C9 | H18 | 108.7° | 109.4° |
| C8 | C9 | H19 | 108.7° | 109.5° |
| C8 | C | N | 115.6° | 120.0° |
| C | C8 | H16 | 108.6° | 109.5° |
| C | C8 | H17 | 108.5° | 109.5° |
| C | N | C1 | 122.5° | 120.0° |
| C | N | H1 | 118.7° | 120.0° |
| O3 | S1 | O1 | 108.1° | 104.3° |
| S1 | O1 | H23 | 109.5° | 114.0° |
| C12 | O5 | H24 | 109.5° | 117.0° |
| N1 | C3 | C1 | 117.1° | 120.0° |
| N1 | C3 | O4 | 122.9° | 120.0° |
| C3 | N1 | H20 | 116.8° | 120.1° |
| C1 | C3 | O4 | 120.0° | 120.0° |
| C3 | C1 | N | 110.1° | 109.5° |
| C3 | C1 | C2 | 110.3° | 109.4° |
| C3 | C1 | H2 | 108.2° | 109.5° |
| N | C1 | C2 | 110.5° | 109.5° |
| C1 | N | H1 | 118.8° | 120.0° |
| N | C1 | H2 | 109.3° | 109.5° |
| C1 | C2 | S | 113.7° | 109.5° |
| C2 | C1 | H2 | 108.3° | 109.5° |
| C1 | C2 | H6 | 108.4° | 109.5° |
| C1 | C2 | H7 | 108.4° | 109.5° |
| S | C2 | H6 | 108.4° | 109.5° |
| S | C2 | H7 | 108.4° | 109.5° |
| C2 | S | H25 | 102.0° | 103.0° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.4° | 109.5° |
| H10 | C6 | H11 | 109.4° | 109.5° |
| H10 | C6 | H12 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.4° |
| H13 | C7 | H14 | 109.5° | 109.4° |
| H13 | C7 | H15 | 109.4° | 109.5° |
| H14 | C7 | H15 | 109.5° | 109.5° |
| H16 | C8 | H17 | 109.5° | 109.5° |
| H18 | C9 | H19 | 109.4° | 109.5° |
| H21 | N2 | H22 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C7 | C4 | 125.3° | 119.9° |
| C6 | C5 | C7 | H9 | 117.3° | 120.0° |
| C6 | C5 | C4 | H9 | 117.8° | 120.0° |
| C6 | C5 | C4 | S1 | 84.0° | 173.9° |
| C6 | C5 | C4 | N1 | 154.0° | 53.9° |
| C6 | C5 | C4 | H8 | 34.2° | 66.1° |
| C5 | C6 | H10 | H11 | 120.0° | 120.0° |
| C5 | C6 | H10 | H12 | 120.0° | 120.1° |
| C5 | C6 | H11 | H12 | 120.0° | 120.0° |
| C6 | C5 | C7 | H13 | 180.0° | 172.1° |
| C6 | C5 | C7 | H14 | 60.0° | 52.2° |
| C6 | C5 | C7 | H15 | 60.0° | 67.8° |
| C7 | C5 | C4 | H9 | 117.7° | 120.1° |
| C7 | C5 | C4 | S1 | 40.5° | 66.2° |
| C7 | C5 | C4 | N1 | 81.5° | 173.9° |
| C7 | C5 | C4 | H8 | 158.6° | 53.8° |
| C7 | C5 | C6 | H10 | 180.0° | 59.9° |
| C7 | C5 | C6 | H11 | 60.0° | 60.1° |
| C7 | C5 | C6 | H12 | 60.0° | 180.0° |
| C5 | C7 | H13 | H14 | 120.0° | 120.0° |
| C5 | C7 | H13 | H15 | 120.0° | 120.1° |
| C5 | C7 | H14 | H15 | 120.0° | 120.0° |
| C5 | C4 | S1 | O2 | 47.8° | 176.5° |
| C5 | C4 | S1 | N1 | 124.8° | 120.0° |
| C5 | C4 | S1 | H8 | 119.4° | 120.0° |
| C5 | C4 | N1 | H8 | 119.1° | 120.0° |
| C5 | C4 | S1 | O3 | 84.0° | 46.7° |
| C5 | C4 | S1 | O1 | 162.9° | 64.9° |
| C5 | C4 | N1 | C3 | 94.2° | 135.1° |
| C4 | C5 | C6 | H10 | 54.8° | 60.0° |
| C4 | C5 | C6 | H11 | 65.2° | 180.0° |
| C4 | C5 | C6 | H12 | 174.8° | 60.1° |
| C4 | C5 | C7 | H13 | 54.7° | 68.0° |
| C4 | C5 | C7 | H14 | 174.7° | 172.1° |
| C4 | C5 | C7 | H15 | 65.2° | 52.1° |
| C5 | C4 | N1 | H20 | 85.9° | 45.0° |
| N2 | C11 | C12 | O6 | 10.7° | 20.0° |
| N2 | C11 | C12 | C10 | 121.9° | 120.0° |
| N2 | C11 | C12 | H5 | 119.5° | 120.0° |
| N2 | C11 | C10 | H5 | 119.2° | 120.0° |
| N2 | C11 | C10 | C9 | 57.2° | 65.0° |
| N2 | C11 | C12 | O5 | 169.5° | 160.0° |
| N2 | C11 | C10 | H3 | 63.2° | 54.9° |
| N2 | C11 | C10 | H4 | 177.7° | 175.0° |
| C11 | N2 | H21 | H22 | 120.0° | 123.9° |
| O | C | C8 | C9 | 59.3° | 0.0° |
| O | C | C8 | N | 179.7° | 180.0° |
| O | C | N | C1 | 16.3° | 0.3° |
| O | C | N | H1 | 163.7° | 180.0° |
| O | C | C8 | H16 | 61.2° | 120.0° |
| O | C | C8 | H17 | 179.9° | 120.0° |
| O2 | S1 | C4 | O3 | 131.8° | 136.8° |
| O2 | S1 | C4 | O1 | 115.1° | 111.6° |
| O2 | S1 | C4 | N1 | 172.6° | 63.5° |
| O2 | S1 | O3 | O1 | 126.2° | 116.8° |
| O2 | S1 | C4 | H8 | 71.6° | 56.5° |
| O2 | S1 | O1 | H23 | 131.5° | 64.0° |
| S1 | C4 | N1 | H8 | 113.3° | 120.0° |
| C4 | S1 | O3 | O1 | 107.5° | 111.7° |
| S1 | C4 | N1 | C3 | 138.3° | 105.0° |
| S1 | C4 | C5 | H9 | 158.2° | 53.9° |
| S1 | C4 | N1 | H20 | 41.7° | 74.9° |
| C4 | S1 | O1 | H23 | 113.8° | 180.0° |
| N1 | C4 | S1 | O3 | 40.9° | 73.2° |
| N1 | C4 | S1 | O1 | 72.3° | 175.1° |
| C4 | N1 | C3 | H20 | 180.0° | 179.9° |
| C4 | N1 | C3 | C1 | 22.8° | 180.0° |
| C4 | N1 | C3 | O4 | 157.7° | 0.0° |
| N1 | C4 | C5 | H9 | 36.2° | 66.1° |
| O6 | C12 | C11 | O5 | 179.8° | 180.0° |
| O6 | C12 | C11 | C10 | 111.2° | 100.0° |
| O6 | C12 | C11 | H5 | 130.2° | 140.0° |
| O6 | C12 | O5 | H24 | 0.0° | 0.0° |
| C12 | C11 | C10 | H5 | 118.6° | 120.0° |
| C12 | C11 | C10 | C9 | 179.4° | 175.0° |
| C12 | C11 | C10 | H3 | 58.9° | 65.0° |
| C12 | C11 | C10 | H4 | 60.1° | 55.0° |
| C12 | C11 | N2 | H21 | 180.0° | 60.0° |
| C12 | C11 | N2 | H22 | 60.0° | 176.1° |
| C11 | C12 | O5 | H24 | 179.8° | 180.0° |
| C11 | C10 | C9 | H3 | 120.5° | 119.9° |
| C11 | C10 | C9 | H4 | 120.5° | 120.0° |
| C11 | C10 | C9 | C8 | 174.5° | 180.0° |
| C10 | C11 | C12 | O5 | 68.6° | 80.0° |
| C11 | C10 | H3 | H4 | 118.5° | 120.0° |
| C11 | C10 | C9 | H18 | 65.0° | 60.0° |
| C11 | C10 | C9 | H19 | 54.0° | 60.0° |
| C10 | C11 | N2 | H21 | 57.9° | 60.0° |
| C10 | C11 | N2 | H22 | 178.0° | 64.0° |
| C10 | C9 | C8 | H18 | 120.5° | 120.0° |
| C10 | C9 | C8 | H19 | 120.5° | 120.1° |
| C10 | C9 | C8 | C | 179.0° | 180.0° |
| C9 | C10 | H3 | H4 | 118.5° | 120.1° |
| C9 | C10 | C11 | H5 | 62.0° | 55.0° |
| C10 | C9 | C8 | H16 | 60.4° | 59.9° |
| C10 | C9 | C8 | H17 | 58.5° | 60.0° |
| C10 | C9 | H18 | H19 | 118.6° | 120.1° |
| C9 | C8 | C | H16 | 120.6° | 120.0° |
| C9 | C8 | C | H17 | 120.5° | 120.0° |
| C9 | C8 | C | N | 121.0° | 180.0° |
| C8 | C9 | C10 | H3 | 54.1° | 60.1° |
| C8 | C9 | C10 | H4 | 65.0° | 60.0° |
| C9 | C8 | H16 | H17 | 118.3° | 120.0° |
| C8 | C9 | H18 | H19 | 118.6° | 120.0° |
| C8 | C | N | C1 | 164.0° | 179.7° |
| C8 | C | N | H1 | 16.0° | 0.0° |
| C | C8 | H16 | H17 | 118.3° | 120.0° |
| C | C8 | C9 | H18 | 58.5° | 60.0° |
| C | C8 | C9 | H19 | 60.5° | 60.0° |
| C | N | C1 | C3 | 77.9° | 155.3° |
| C | N | C1 | H1 | 180.0° | 179.7° |
| C | N | C1 | C2 | 160.0° | 84.8° |
| C | N | C1 | H2 | 40.9° | 35.2° |
| N | C | C8 | H16 | 118.4° | 60.0° |
| N | C | C8 | H17 | 0.5° | 60.0° |
| O3 | S1 | C4 | H8 | 156.6° | 166.7° |
| O3 | S1 | O1 | H23 | 0.0° | 63.9° |
| O1 | S1 | C4 | H8 | 43.5° | 55.1° |
| O5 | C12 | C11 | H5 | 49.9° | 40.0° |
| N1 | C3 | C1 | O4 | 179.5° | 180.0° |
| N1 | C3 | C1 | N | 166.7° | 180.0° |
| N1 | C3 | C1 | C2 | 71.0° | 60.0° |
| N1 | C3 | C1 | H2 | 47.4° | 60.0° |
| C3 | N1 | C4 | H8 | 24.9° | 15.1° |
| C3 | C1 | N | C2 | 122.2° | 119.9° |
| C3 | C1 | N | H2 | 118.7° | 120.1° |
| C3 | C1 | C2 | H2 | 118.3° | 120.0° |
| C3 | C1 | C2 | S | 66.8° | 180.0° |
| C3 | C1 | N | H1 | 102.1° | 25.0° |
| C3 | C1 | C2 | H6 | 53.8° | 60.0° |
| C3 | C1 | C2 | H7 | 172.6° | 60.0° |
| C1 | C3 | N1 | H20 | 157.2° | 0.0° |
| O4 | C3 | C1 | N | 13.8° | 0.0° |
| O4 | C3 | C1 | C2 | 108.5° | 120.0° |
| O4 | C3 | C1 | H2 | 133.2° | 120.0° |
| O4 | C3 | N1 | H20 | 22.3° | 180.0° |
| N | C1 | C2 | H2 | 119.7° | 120.0° |
| N | C1 | C2 | S | 55.2° | 60.0° |
| N | C1 | C2 | H6 | 175.9° | 60.0° |
| N | C1 | C2 | H7 | 65.4° | 180.0° |
| C1 | C2 | S | H6 | 120.6° | 120.0° |
| C1 | C2 | S | H7 | 120.6° | 120.0° |
| C2 | C1 | N | H1 | 20.0° | 95.0° |
| C1 | C2 | H6 | H7 | 118.1° | 120.0° |
| C1 | C2 | S | H25 | 180.0° | 180.0° |
| S | C2 | C1 | H2 | 174.9° | 60.0° |
| S | C2 | H6 | H7 | 118.1° | 120.0° |
| H1 | N | C1 | H2 | 139.1° | 145.0° |
| H2 | C1 | C2 | H6 | 64.5° | 180.0° |
| H2 | C1 | C2 | H7 | 54.3° | 60.0° |
| H3 | C10 | C11 | H5 | 177.6° | 174.9° |
| H3 | C10 | C9 | H18 | 174.5° | 180.0° |
| H3 | C10 | C9 | H19 | 66.4° | 59.9° |
| H4 | C10 | C11 | H5 | 58.5° | 65.0° |
| H4 | C10 | C9 | H18 | 55.5° | 60.0° |
| H4 | C10 | C9 | H19 | 174.5° | 180.0° |
| H5 | C11 | N2 | H21 | 60.8° | 180.0° |
| H5 | C11 | N2 | H22 | 59.2° | 56.1° |
| H6 | C2 | S | H25 | 59.4° | 60.0° |
| H7 | C2 | S | H25 | 59.3° | 60.0° |
| H8 | C4 | C5 | H9 | 83.6° | 173.9° |
| H8 | C4 | N1 | H20 | 155.1° | 165.0° |
| H9 | C5 | C6 | H10 | 62.7° | 180.0° |
| H9 | C5 | C6 | H11 | 177.3° | 60.0° |
| H9 | C5 | C6 | H12 | 57.3° | 59.9° |
| H9 | C5 | C7 | H13 | 62.7° | 52.1° |
| H9 | C5 | C7 | H14 | 57.3° | 67.8° |
| H9 | C5 | C7 | H15 | 177.3° | 172.2° |
| H10 | C6 | H11 | H12 | 120.0° | 120.0° |
| H13 | C7 | H14 | H15 | 120.0° | 120.0° |
| H16 | C8 | C9 | H18 | 179.1° | 60.0° |
| H16 | C8 | C9 | H19 | 60.0° | 180.0° |
| H17 | C8 | C9 | H18 | 62.0° | 180.0° |
| H17 | C8 | C9 | H19 | 178.9° | 60.0° |
