62L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | S07 | sing | 1.81Å | 1.77Å | |
| C01 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| S07 | C06 | sing | 1.76Å | 1.77Å | |
| S07 | O21 | doub | 1.42Å | 1.44Å | |
| S07 | O18 | doub | 1.42Å | 1.44Å | |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | N08 | sing | 1.40Å | 1.42Å | |
| C04 | C20 | sing | 1.51Å | 1.51Å | |
| N08 | C09 | sing | 1.39Å | 1.43Å | |
| C11 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| O17 | C15 | doub | 1.21Å | 1.26Å | |
| C19 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.47Å | 1.51Å | |
| C10 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | O16 | sing | 1.35Å | 1.26Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| N08 | H4 | sing | 0.97Å | 1.00Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| O16 | H8 | sing | 0.97Å | 0.95Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | S07 | C06 | 109.5° | 104.5° |
| C22 | S07 | O21 | 111.1° | 110.6° |
| C22 | S07 | O18 | 111.3° | 110.6° |
| S07 | C22 | H15 | 109.5° | 109.5° |
| S07 | C22 | H16 | 109.5° | 109.4° |
| S07 | C22 | H17 | 109.4° | 109.5° |
| C02 | C01 | C06 | 120.1° | 120.1° |
| C01 | C02 | C03 | 119.8° | 120.2° |
| C02 | C01 | H1 | 120.0° | 119.9° |
| C01 | C02 | H2 | 120.1° | 119.9° |
| C01 | C06 | S07 | 118.6° | 120.1° |
| C01 | C06 | C05 | 120.3° | 119.9° |
| C06 | C01 | H1 | 120.0° | 120.0° |
| C02 | C03 | C04 | 120.5° | 120.1° |
| C03 | C02 | H2 | 120.1° | 119.9° |
| C02 | C03 | H3 | 119.8° | 120.0° |
| C06 | S07 | O21 | 111.6° | 104.2° |
| C06 | S07 | O18 | 111.5° | 104.3° |
| S07 | C06 | C05 | 121.2° | 120.0° |
| O21 | S07 | O18 | 101.8° | 121.0° |
| C06 | C05 | C04 | 119.4° | 119.8° |
| C06 | C05 | N08 | 120.5° | 120.1° |
| C03 | C04 | C05 | 119.9° | 119.9° |
| C03 | C04 | C20 | 118.9° | 120.1° |
| C04 | C03 | H3 | 119.7° | 119.9° |
| C04 | C05 | N08 | 120.1° | 120.1° |
| C05 | C04 | C20 | 121.2° | 120.0° |
| C05 | N08 | C09 | 120.9° | 120.0° |
| C05 | N08 | H4 | 119.5° | 120.0° |
| C04 | C20 | H12 | 109.5° | 109.5° |
| C04 | C20 | H13 | 109.5° | 109.5° |
| C04 | C20 | H14 | 109.5° | 109.4° |
| N08 | C09 | C11 | 120.5° | 120.2° |
| N08 | C09 | C10 | 119.9° | 120.1° |
| C09 | N08 | H4 | 119.5° | 120.0° |
| C09 | C11 | C12 | 120.0° | 120.0° |
| C11 | C09 | C10 | 119.7° | 119.7° |
| C09 | C11 | H5 | 120.0° | 120.0° |
| C11 | C12 | C19 | 120.3° | 119.7° |
| C11 | C12 | C13 | 120.1° | 120.4° |
| C12 | C11 | H5 | 120.0° | 119.9° |
| C09 | C10 | C15 | 120.6° | 120.2° |
| C09 | C10 | C14 | 120.2° | 119.5° |
| O17 | C15 | C10 | 120.3° | 120.0° |
| O17 | C15 | O16 | 120.0° | 120.0° |
| C19 | C12 | C13 | 119.6° | 119.8° |
| C12 | C19 | H9 | 109.5° | 109.5° |
| C12 | C19 | H10 | 109.4° | 109.4° |
| C12 | C19 | H11 | 109.5° | 109.5° |
| C12 | C13 | C14 | 120.0° | 120.4° |
| C12 | C13 | H6 | 120.0° | 119.8° |
| C15 | C10 | C14 | 119.2° | 120.2° |
| C10 | C15 | O16 | 119.7° | 120.0° |
| C10 | C14 | C13 | 120.1° | 119.9° |
| C10 | C14 | H7 | 120.0° | 120.0° |
| C15 | O16 | H8 | 109.5° | 117.0° |
| C14 | C13 | H6 | 120.0° | 119.8° |
| C13 | C14 | H7 | 120.0° | 120.0° |
| H9 | C19 | H10 | 109.5° | 109.4° |
| H9 | C19 | H11 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.4° | 109.5° |
| H12 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.4° |
| H15 | C22 | H16 | 109.5° | 109.5° |
| H15 | C22 | H17 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | S07 | C06 | C01 | 1.6° | 115.0° |
| C22 | S07 | C06 | O21 | 123.4° | 116.1° |
| C22 | S07 | C06 | O18 | 123.5° | 116.1° |
| C22 | S07 | O21 | O18 | 118.6° | 131.5° |
| C22 | S07 | C06 | C05 | 178.6° | 64.9° |
| S07 | C22 | H15 | H16 | 120.0° | 119.9° |
| S07 | C22 | H15 | H17 | 120.0° | 120.0° |
| S07 | C22 | H16 | H17 | 119.9° | 120.0° |
| C02 | C01 | C06 | H1 | 180.0° | 179.7° |
| C01 | C02 | C03 | H2 | 180.0° | 180.0° |
| C02 | C01 | C06 | S07 | 180.0° | 180.0° |
| C02 | C01 | C06 | C05 | 0.2° | 0.1° |
| C01 | C02 | C03 | C04 | 0.2° | 0.0° |
| C01 | C02 | C03 | H3 | 179.8° | 179.9° |
| C06 | C01 | C02 | C03 | 0.1° | 0.1° |
| C01 | C06 | S07 | C05 | 179.8° | 179.9° |
| C01 | C06 | S07 | O21 | 124.9° | 1.1° |
| C01 | C06 | S07 | O18 | 122.0° | 128.9° |
| C01 | C06 | C05 | C04 | 0.3° | 0.0° |
| C01 | C06 | C05 | N08 | 179.9° | 180.0° |
| C06 | C01 | C02 | H2 | 179.9° | 180.0° |
| C02 | C03 | C04 | H3 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.4° | 0.0° |
| C02 | C03 | C04 | C20 | 180.0° | 180.0° |
| C03 | C02 | C01 | H1 | 179.9° | 179.8° |
| C06 | S07 | O21 | O18 | 119.0° | 116.7° |
| S07 | C06 | C05 | C04 | 179.9° | 180.0° |
| S07 | C06 | C05 | N08 | 0.3° | 0.1° |
| S07 | C06 | C01 | H1 | 0.0° | 0.3° |
| C06 | S07 | C22 | H15 | 180.0° | 60.0° |
| C06 | S07 | C22 | H16 | 60.0° | 180.0° |
| C06 | S07 | C22 | H17 | 60.0° | 60.0° |
| O21 | S07 | C06 | C05 | 55.3° | 179.0° |
| O21 | S07 | C22 | H15 | 56.3° | 171.6° |
| O21 | S07 | C22 | H16 | 63.7° | 68.4° |
| O21 | S07 | C22 | H17 | 176.4° | 51.6° |
| O18 | S07 | C06 | C05 | 57.8° | 51.2° |
| O18 | S07 | C22 | H15 | 56.4° | 51.6° |
| O18 | S07 | C22 | H16 | 176.4° | 68.3° |
| O18 | S07 | C22 | H17 | 63.7° | 171.7° |
| C06 | C05 | C04 | C03 | 0.4° | 0.0° |
| C06 | C05 | C04 | N08 | 179.6° | 180.0° |
| C06 | C05 | C04 | C20 | 179.9° | 180.0° |
| C06 | C05 | N08 | C09 | 110.2° | 152.2° |
| C05 | C06 | C01 | H1 | 179.8° | 179.8° |
| C06 | C05 | N08 | H4 | 69.8° | 27.9° |
| C03 | C04 | C05 | C20 | 179.7° | 180.0° |
| C03 | C04 | C05 | N08 | 180.0° | 180.0° |
| C04 | C03 | C02 | H2 | 179.8° | 180.0° |
| C03 | C04 | C20 | H12 | 90.2° | 96.7° |
| C03 | C04 | C20 | H13 | 149.9° | 143.2° |
| C03 | C04 | C20 | H14 | 29.9° | 23.2° |
| C04 | C05 | N08 | C09 | 70.2° | 27.7° |
| C05 | C04 | C03 | H3 | 179.6° | 179.9° |
| C04 | C05 | N08 | H4 | 109.7° | 152.1° |
| C05 | C04 | C20 | H12 | 90.1° | 83.3° |
| C05 | C04 | C20 | H13 | 29.8° | 36.8° |
| C05 | C04 | C20 | H14 | 149.8° | 156.8° |
| N08 | C05 | C04 | C20 | 0.3° | 0.0° |
| C05 | N08 | C09 | H4 | 180.0° | 179.9° |
| C05 | N08 | C09 | C11 | 17.7° | 115.4° |
| C05 | N08 | C09 | C10 | 162.3° | 65.0° |
| C20 | C04 | C03 | H3 | 0.1° | 0.0° |
| C04 | C20 | H12 | H13 | 120.0° | 120.1° |
| C04 | C20 | H12 | H14 | 120.0° | 120.0° |
| C04 | C20 | H13 | H14 | 120.0° | 119.9° |
| N08 | C09 | C11 | C10 | 179.9° | 179.7° |
| N08 | C09 | C11 | C12 | 179.9° | 179.9° |
| N08 | C09 | C10 | C15 | 0.3° | 0.1° |
| N08 | C09 | C10 | C14 | 179.9° | 179.9° |
| N08 | C09 | C11 | H5 | 0.1° | 0.1° |
| C09 | C11 | C12 | H5 | 180.0° | 180.0° |
| C09 | C11 | C12 | C19 | 179.9° | 180.0° |
| C09 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C09 | C10 | C15 | 179.7° | 179.7° |
| C11 | C09 | C10 | C14 | 0.0° | 0.3° |
| C11 | C09 | N08 | H4 | 162.3° | 64.5° |
| C12 | C11 | C09 | C10 | 0.1° | 0.3° |
| C11 | C12 | C19 | C13 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.2° |
| C11 | C12 | C13 | H6 | 179.9° | 179.9° |
| C11 | C12 | C19 | H9 | 89.9° | 90.0° |
| C11 | C12 | C19 | H10 | 150.1° | 150.0° |
| C11 | C12 | C19 | H11 | 30.1° | 30.0° |
| C09 | C10 | C15 | O17 | 14.4° | 0.7° |
| C09 | C10 | C15 | C14 | 179.7° | 180.0° |
| C09 | C10 | C15 | O16 | 164.9° | 179.3° |
| C09 | C10 | C14 | C13 | 0.2° | 0.0° |
| C10 | C09 | N08 | H4 | 17.7° | 115.2° |
| C10 | C09 | C11 | H5 | 179.8° | 179.8° |
| C09 | C10 | C14 | H7 | 179.7° | 180.0° |
| O17 | C15 | C10 | O16 | 179.3° | 180.0° |
| O17 | C15 | C10 | C14 | 166.0° | 179.3° |
| O17 | C15 | O16 | H8 | 0.0° | 0.0° |
| C19 | C12 | C13 | C14 | 179.7° | 179.8° |
| C19 | C12 | C11 | H5 | 0.1° | 0.0° |
| C19 | C12 | C13 | H6 | 0.3° | 0.1° |
| C12 | C19 | H9 | H10 | 120.0° | 119.9° |
| C12 | C19 | H9 | H11 | 120.0° | 120.1° |
| C12 | C19 | H10 | H11 | 120.0° | 120.1° |
| C12 | C13 | C14 | C10 | 0.3° | 0.2° |
| C12 | C13 | C14 | H6 | 180.0° | 179.8° |
| C13 | C12 | C11 | H5 | 179.9° | 180.0° |
| C12 | C13 | C14 | H7 | 179.7° | 179.8° |
| C13 | C12 | C19 | H9 | 89.9° | 90.0° |
| C13 | C12 | C19 | H10 | 30.1° | 29.9° |
| C13 | C12 | C19 | H11 | 150.1° | 150.0° |
| C15 | C10 | C14 | C13 | 179.9° | 180.0° |
| C15 | C10 | C14 | H7 | 0.1° | 0.0° |
| C10 | C15 | O16 | H8 | 179.3° | 180.0° |
| C14 | C10 | C15 | O16 | 14.7° | 0.7° |
| C10 | C14 | C13 | H7 | 180.0° | 180.0° |
| C10 | C14 | C13 | H6 | 179.7° | 180.0° |
| H1 | C01 | C02 | H2 | 0.1° | 0.3° |
| H2 | C02 | C03 | H3 | 0.2° | 0.0° |
| H6 | C13 | C14 | H7 | 0.3° | 0.0° |
| H9 | C19 | H10 | H11 | 120.0° | 120.0° |
| H12 | C20 | H13 | H14 | 120.0° | 120.0° |
| H15 | C22 | H16 | H17 | 120.0° | 120.0° |
