RLS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C12 | N11 | sing | 1.47Å | 1.48Å | |
| O18 | S10 | doub | 1.42Å | 1.43Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| N11 | S10 | sing | 1.66Å | 1.63Å | |
| N11 | C16 | sing | 1.47Å | 1.53Å | |
| S10 | O17 | doub | 1.42Å | 1.43Å | |
| S10 | C09 | sing | 1.76Å | 1.70Å | |
| C19 | C09 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.47Å | |
| C04 | C03 | sing | 1.51Å | 1.54Å | |
| C04 | C05 | sing | 1.55Å | 1.55Å | |
| O22 | C03 | doub | 1.21Å | 1.20Å | |
| C03 | N02 | sing | 1.34Å | 1.42Å | |
| C05 | C21 | sing | 1.54Å | 1.55Å | |
| C21 | N02 | sing | 1.47Å | 1.46Å | |
| N02 | C01 | sing | 1.46Å | 1.44Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 111.9° | 109.3° |
| C13 | C14 | C15 | 109.7° | 109.6° |
| C14 | C13 | H11 | 108.9° | 109.5° |
| C14 | C13 | H12 | 108.8° | 109.5° |
| C13 | C14 | H13 | 109.4° | 109.5° |
| C13 | C14 | H14 | 109.4° | 109.4° |
| C13 | C12 | N11 | 114.0° | 108.7° |
| C13 | C12 | H9 | 108.3° | 109.5° |
| C13 | C12 | H10 | 108.3° | 109.7° |
| C12 | C13 | H11 | 108.8° | 109.5° |
| C12 | C13 | H12 | 108.9° | 109.5° |
| C14 | C15 | C16 | 111.4° | 109.3° |
| C15 | C14 | H13 | 109.4° | 109.5° |
| C15 | C14 | H14 | 109.4° | 109.4° |
| C14 | C15 | H15 | 109.0° | 109.5° |
| C14 | C15 | H16 | 109.0° | 109.5° |
| C12 | N11 | S10 | 118.7° | 120.6° |
| C12 | N11 | C16 | 105.7° | 118.7° |
| N11 | C12 | H9 | 108.3° | 109.6° |
| N11 | C12 | H10 | 108.3° | 109.6° |
| O18 | S10 | N11 | 107.5° | 106.4° |
| O18 | S10 | O17 | 119.8° | 123.2° |
| O18 | S10 | C09 | 108.2° | 106.4° |
| C15 | C16 | N11 | 113.8° | 108.7° |
| C16 | C15 | H15 | 109.0° | 109.5° |
| C16 | C15 | H16 | 109.0° | 109.5° |
| C15 | C16 | H17 | 108.4° | 109.6° |
| C15 | C16 | H18 | 108.4° | 109.6° |
| S10 | N11 | C16 | 118.2° | 120.6° |
| N11 | S10 | O17 | 107.2° | 106.4° |
| N11 | S10 | C09 | 104.3° | 107.2° |
| N11 | C16 | H17 | 108.3° | 109.6° |
| N11 | C16 | H18 | 108.4° | 109.6° |
| O17 | S10 | C09 | 108.7° | 106.4° |
| S10 | C09 | C19 | 122.9° | 120.0° |
| S10 | C09 | C08 | 123.2° | 119.9° |
| C09 | C19 | C20 | 123.8° | 120.0° |
| C19 | C09 | C08 | 113.7° | 120.0° |
| C09 | C19 | H19 | 118.1° | 120.0° |
| C19 | C20 | C06 | 121.0° | 120.0° |
| C20 | C19 | H19 | 118.1° | 120.0° |
| C19 | C20 | H20 | 119.5° | 120.0° |
| C09 | C08 | C07 | 122.9° | 119.9° |
| C09 | C08 | H8 | 118.5° | 120.1° |
| C20 | C06 | C07 | 116.3° | 120.0° |
| C20 | C06 | C05 | 121.4° | 120.0° |
| C06 | C20 | H20 | 119.5° | 120.0° |
| C08 | C07 | C06 | 122.2° | 120.0° |
| C08 | C07 | H7 | 118.9° | 120.0° |
| C07 | C08 | H8 | 118.5° | 120.0° |
| C07 | C06 | C05 | 122.2° | 120.0° |
| C06 | C07 | H7 | 118.9° | 120.0° |
| C06 | C05 | C04 | 114.0° | 111.0° |
| C06 | C05 | C21 | 107.6° | 111.0° |
| C06 | C05 | H6 | 111.7° | 110.9° |
| C03 | C04 | C05 | 108.1° | 104.2° |
| C04 | C03 | O22 | 129.2° | 124.9° |
| C04 | C03 | N02 | 107.2° | 110.1° |
| C03 | C04 | H4 | 109.8° | 110.5° |
| C03 | C04 | H5 | 109.8° | 110.5° |
| C04 | C05 | C21 | 102.0° | 101.7° |
| C05 | C04 | H4 | 109.8° | 110.5° |
| C05 | C04 | H5 | 109.8° | 110.5° |
| C04 | C05 | H6 | 110.5° | 110.9° |
| O22 | C03 | N02 | 123.6° | 125.0° |
| C03 | N02 | C21 | 111.6° | 111.3° |
| C03 | N02 | C01 | 121.4° | 124.4° |
| C05 | C21 | N02 | 109.4° | 105.5° |
| C21 | C05 | H6 | 110.6° | 111.0° |
| C05 | C21 | H21 | 109.5° | 110.2° |
| C05 | C21 | H22 | 109.5° | 110.2° |
| C21 | N02 | C01 | 127.0° | 124.4° |
| N02 | C21 | H21 | 109.5° | 110.2° |
| N02 | C21 | H22 | 109.5° | 110.3° |
| N02 | C01 | H1 | 109.5° | 109.4° |
| N02 | C01 | H2 | 109.4° | 109.5° |
| N02 | C01 | H3 | 109.4° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.6° |
| H4 | C04 | H5 | 109.5° | 110.5° |
| H9 | C12 | H10 | 109.4° | 109.6° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.6° |
| H21 | C21 | H22 | 109.4° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H11 | 120.4° | 119.9° |
| C14 | C13 | C12 | H12 | 120.4° | 120.0° |
| C13 | C14 | C15 | H13 | 120.0° | 120.0° |
| C13 | C14 | C15 | H14 | 120.1° | 120.0° |
| C14 | C13 | C12 | N11 | 59.4° | 54.7° |
| C13 | C14 | C15 | C16 | 51.7° | 61.4° |
| C14 | C13 | C12 | H9 | 180.0° | 174.4° |
| C14 | C13 | C12 | H10 | 61.3° | 65.2° |
| C14 | C13 | H11 | H12 | 118.9° | 120.1° |
| C13 | C14 | H13 | H14 | 119.9° | 120.0° |
| C13 | C14 | C15 | H15 | 172.0° | 178.7° |
| C13 | C14 | C15 | H16 | 68.6° | 58.6° |
| C12 | C13 | C14 | C15 | 53.1° | 61.4° |
| C13 | C12 | N11 | H9 | 120.7° | 119.7° |
| C13 | C12 | N11 | H10 | 120.7° | 120.0° |
| C13 | C12 | N11 | S10 | 166.6° | 126.4° |
| C13 | C12 | N11 | C16 | 57.9° | 53.7° |
| C13 | C12 | H9 | H10 | 117.9° | 120.5° |
| C12 | C13 | H11 | H12 | 118.9° | 120.1° |
| C12 | C13 | C14 | H13 | 67.0° | 58.7° |
| C12 | C13 | C14 | H14 | 173.1° | 178.6° |
| C14 | C15 | C16 | H15 | 120.3° | 120.0° |
| C14 | C15 | C16 | H16 | 120.3° | 120.0° |
| C14 | C15 | C16 | N11 | 56.0° | 54.6° |
| C15 | C14 | C13 | H11 | 67.3° | 178.7° |
| C15 | C14 | C13 | H12 | 173.4° | 58.5° |
| C15 | C14 | H13 | H14 | 119.9° | 119.9° |
| C14 | C15 | H15 | H16 | 119.1° | 120.1° |
| C14 | C15 | C16 | H17 | 64.6° | 65.1° |
| C14 | C15 | C16 | H18 | 176.7° | 174.5° |
| C12 | N11 | S10 | O18 | 45.1° | 156.5° |
| C12 | N11 | C16 | C15 | 56.6° | 53.7° |
| C12 | N11 | S10 | C16 | 130.0° | 180.0° |
| C12 | N11 | S10 | O17 | 175.2° | 23.6° |
| C12 | N11 | S10 | C09 | 69.6° | 89.9° |
| N11 | C12 | H9 | H10 | 117.9° | 120.3° |
| N11 | C12 | C13 | H11 | 61.0° | 174.6° |
| N11 | C12 | C13 | H12 | 179.7° | 65.3° |
| C12 | N11 | C16 | H17 | 64.0° | 66.2° |
| C12 | N11 | C16 | H18 | 177.3° | 173.5° |
| O18 | S10 | N11 | O17 | 130.1° | 132.9° |
| O18 | S10 | N11 | C09 | 114.7° | 113.6° |
| O18 | S10 | N11 | C16 | 175.1° | 23.6° |
| O18 | S10 | O17 | C09 | 125.0° | 123.0° |
| O18 | S10 | C09 | C19 | 31.5° | 156.4° |
| O18 | S10 | C09 | C08 | 154.3° | 23.5° |
| C15 | C16 | N11 | S10 | 167.7° | 126.4° |
| C15 | C16 | N11 | H17 | 120.7° | 119.8° |
| C15 | C16 | N11 | H18 | 120.6° | 119.8° |
| C16 | C15 | C14 | H13 | 68.3° | 58.6° |
| C16 | C15 | C14 | H14 | 171.8° | 178.6° |
| C16 | C15 | H15 | H16 | 119.1° | 120.1° |
| C15 | C16 | H17 | H18 | 118.0° | 120.4° |
| N11 | S10 | O17 | C09 | 112.3° | 114.1° |
| N11 | S10 | C09 | C19 | 82.7° | 90.0° |
| N11 | S10 | C09 | C08 | 91.5° | 90.0° |
| S10 | N11 | C12 | H9 | 46.0° | 6.7° |
| S10 | N11 | C12 | H10 | 72.7° | 113.7° |
| S10 | N11 | C16 | H17 | 71.7° | 113.8° |
| S10 | N11 | C16 | H18 | 47.0° | 6.6° |
| C16 | N11 | S10 | O17 | 54.8° | 156.5° |
| C16 | N11 | S10 | C09 | 60.4° | 90.0° |
| C16 | N11 | C12 | H9 | 178.6° | 173.4° |
| C16 | N11 | C12 | H10 | 62.8° | 66.3° |
| N11 | C16 | C15 | H15 | 176.3° | 174.6° |
| N11 | C16 | C15 | H16 | 64.3° | 65.3° |
| N11 | C16 | H17 | H18 | 118.0° | 120.4° |
| O17 | S10 | C09 | C19 | 163.1° | 23.5° |
| O17 | S10 | C09 | C08 | 22.7° | 156.4° |
| S10 | C09 | C19 | C08 | 174.8° | 179.9° |
| S10 | C09 | C19 | C20 | 176.7° | 179.8° |
| S10 | C09 | C08 | C07 | 176.6° | 179.9° |
| S10 | C09 | C08 | H8 | 3.4° | 0.1° |
| S10 | C09 | C19 | H19 | 3.3° | 0.0° |
| C09 | C19 | C20 | H19 | 180.0° | 179.8° |
| C09 | C19 | C20 | C06 | 0.7° | 0.6° |
| C19 | C09 | C08 | C07 | 1.9° | 0.0° |
| C19 | C09 | C08 | H8 | 178.1° | 180.0° |
| C09 | C19 | C20 | H20 | 179.3° | 180.0° |
| C20 | C19 | C09 | C08 | 2.0° | 0.3° |
| C19 | C20 | C06 | H20 | 180.0° | 179.4° |
| C19 | C20 | C06 | C07 | 0.7° | 0.6° |
| C19 | C20 | C06 | C05 | 177.9° | 179.7° |
| C09 | C08 | C07 | H8 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 0.6° | 0.0° |
| C09 | C08 | C07 | H7 | 179.4° | 180.0° |
| C08 | C09 | C19 | H19 | 178.1° | 180.0° |
| C20 | C06 | C07 | C08 | 0.8° | 0.3° |
| C20 | C06 | C07 | C05 | 177.2° | 179.7° |
| C20 | C06 | C05 | C04 | 28.9° | 58.8° |
| C20 | C06 | C05 | C21 | 141.2° | 53.5° |
| C20 | C06 | C05 | H6 | 97.3° | 177.4° |
| C20 | C06 | C07 | H7 | 179.2° | 179.7° |
| C06 | C20 | C19 | H19 | 179.3° | 179.7° |
| C08 | C07 | C06 | H7 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 177.9° | 180.0° |
| C07 | C06 | C05 | C04 | 148.2° | 121.5° |
| C07 | C06 | C05 | C21 | 35.8° | 126.2° |
| C07 | C06 | C05 | H6 | 85.7° | 2.3° |
| C06 | C07 | C08 | H8 | 179.4° | 180.0° |
| C07 | C06 | C20 | H20 | 179.3° | 180.0° |
| C06 | C05 | C04 | C03 | 128.0° | 142.9° |
| C06 | C05 | C04 | C21 | 115.6° | 118.1° |
| C06 | C05 | C04 | H6 | 126.7° | 123.7° |
| C06 | C05 | C21 | H6 | 122.2° | 123.8° |
| C06 | C05 | C21 | N02 | 132.5° | 143.5° |
| C06 | C05 | C04 | H4 | 8.2° | 24.3° |
| C06 | C05 | C04 | H5 | 112.2° | 98.4° |
| C05 | C06 | C07 | H7 | 2.1° | 0.0° |
| C05 | C06 | C20 | H20 | 2.1° | 0.3° |
| C06 | C05 | C21 | H21 | 12.4° | 24.5° |
| C06 | C05 | C21 | H22 | 107.5° | 97.4° |
| C03 | C04 | C05 | H4 | 119.8° | 118.6° |
| C03 | C04 | C05 | H5 | 119.8° | 118.7° |
| C04 | C03 | O22 | N02 | 179.0° | 179.7° |
| C03 | C04 | C05 | C21 | 12.3° | 24.8° |
| C04 | C03 | N02 | C21 | 0.5° | 0.4° |
| C04 | C03 | N02 | C01 | 179.7° | 179.6° |
| C03 | C04 | H4 | H5 | 120.6° | 122.6° |
| C03 | C04 | C05 | H6 | 105.3° | 93.4° |
| C05 | C04 | C03 | O22 | 172.4° | 163.5° |
| C05 | C04 | C03 | N02 | 8.5° | 16.2° |
| C04 | C05 | C21 | H6 | 117.6° | 118.1° |
| C04 | C05 | C21 | N02 | 12.2° | 25.4° |
| C05 | C04 | H4 | H5 | 120.6° | 122.6° |
| C04 | C05 | C21 | H21 | 107.8° | 93.6° |
| C04 | C05 | C21 | H22 | 132.2° | 144.5° |
| O22 | C03 | N02 | C21 | 179.7° | 179.9° |
| O22 | C03 | N02 | C01 | 0.5° | 0.2° |
| O22 | C03 | C04 | H4 | 67.8° | 77.8° |
| O22 | C03 | C04 | H5 | 52.6° | 44.8° |
| C03 | N02 | C21 | C05 | 7.8° | 17.0° |
| C03 | N02 | C21 | C01 | 179.9° | 180.0° |
| C03 | N02 | C01 | H1 | 180.0° | 0.0° |
| C03 | N02 | C01 | H2 | 60.0° | 120.0° |
| C03 | N02 | C01 | H3 | 60.0° | 119.9° |
| N02 | C03 | C04 | H4 | 111.3° | 102.4° |
| N02 | C03 | C04 | H5 | 128.3° | 134.9° |
| C03 | N02 | C21 | H21 | 112.2° | 102.0° |
| C03 | N02 | C21 | H22 | 127.8° | 136.0° |
| C05 | C21 | N02 | H21 | 120.0° | 119.0° |
| C05 | C21 | N02 | H22 | 120.0° | 119.0° |
| C05 | C21 | N02 | C01 | 172.0° | 163.0° |
| C21 | C05 | C04 | H4 | 107.5° | 93.9° |
| C21 | C05 | C04 | H5 | 132.1° | 143.5° |
| C05 | C21 | H21 | H22 | 120.0° | 121.9° |
| C21 | N02 | C01 | H1 | 0.2° | 180.0° |
| C21 | N02 | C01 | H2 | 119.8° | 60.0° |
| C21 | N02 | C01 | H3 | 120.2° | 60.1° |
| N02 | C21 | C05 | H6 | 105.3° | 92.7° |
| N02 | C21 | H21 | H22 | 120.0° | 122.0° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 119.9° |
| N02 | C01 | H2 | H3 | 119.9° | 120.0° |
| C01 | N02 | C21 | H21 | 68.0° | 78.0° |
| C01 | N02 | C21 | H22 | 52.0° | 44.0° |
| H1 | C01 | H2 | H3 | 120.1° | 120.0° |
| H4 | C04 | C05 | H6 | 134.9° | 148.0° |
| H5 | C04 | C05 | H6 | 14.5° | 25.3° |
| H6 | C05 | C21 | H21 | 134.7° | 148.3° |
| H6 | C05 | C21 | H22 | 14.7° | 26.4° |
| H7 | C07 | C08 | H8 | 0.6° | 0.0° |
| H9 | C12 | C13 | H11 | 59.7° | 65.7° |
| H9 | C12 | C13 | H12 | 59.6° | 54.4° |
| H10 | C12 | C13 | H11 | 178.3° | 54.7° |
| H10 | C12 | C13 | H12 | 59.0° | 174.8° |
| H11 | C13 | C14 | H13 | 172.7° | 61.3° |
| H11 | C13 | C14 | H14 | 52.7° | 58.7° |
| H12 | C13 | C14 | H13 | 53.4° | 178.6° |
| H12 | C13 | C14 | H14 | 66.5° | 61.4° |
| H13 | C14 | C15 | H15 | 52.0° | 61.3° |
| H13 | C14 | C15 | H16 | 171.4° | 178.6° |
| H14 | C14 | C15 | H15 | 67.9° | 58.7° |
| H14 | C14 | C15 | H16 | 51.5° | 61.4° |
| H15 | C15 | C16 | H17 | 55.6° | 54.8° |
| H15 | C15 | C16 | H18 | 63.1° | 65.5° |
| H16 | C15 | C16 | H17 | 175.1° | 174.9° |
| H16 | C15 | C16 | H18 | 56.4° | 54.5° |
| H19 | C19 | C20 | H20 | 0.7° | 0.3° |
