42S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C15 | sing | 1.51Å | 1.48Å | |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| F16 | C15 | sing | 1.40Å | 1.31Å | |
| F17 | C15 | sing | 1.40Å | 1.30Å | |
| C09 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.48Å | 1.49Å | |
| C15 | F18 | sing | 1.40Å | 1.29Å | |
| N19 | C08 | doub | 1.30Å | 1.30Å | |
| N19 | O20 | sing | 1.42Å | 1.31Å | |
| C08 | N07 | sing | 1.39Å | 1.38Å | |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| N07 | C04 | sing | 1.40Å | 1.39Å | |
| C06 | C01 | sing | 1.38Å | 1.37Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.36Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.36Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.36Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| N07 | H6 | sing | 0.97Å | 1.00Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| O20 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 120.7° | 120.1° |
| C13 | C12 | C11 | 118.0° | 120.3° |
| C13 | C12 | H8 | 121.0° | 119.8° |
| C12 | C13 | H9 | 119.6° | 119.9° |
| C13 | C14 | C09 | 120.5° | 119.9° |
| C14 | C13 | H9 | 119.6° | 120.0° |
| C13 | C14 | H10 | 119.8° | 120.1° |
| C12 | C11 | C15 | 119.7° | 119.9° |
| C12 | C11 | C10 | 121.7° | 120.2° |
| C11 | C12 | H8 | 121.0° | 119.9° |
| C14 | C09 | C10 | 118.3° | 119.7° |
| C14 | C09 | C08 | 120.1° | 120.1° |
| C09 | C14 | H10 | 119.7° | 120.1° |
| C15 | C11 | C10 | 118.6° | 119.9° |
| C11 | C15 | F16 | 113.8° | 109.4° |
| C11 | C15 | F17 | 112.2° | 109.5° |
| C11 | C15 | F18 | 115.3° | 109.5° |
| C11 | C10 | C09 | 120.7° | 119.8° |
| C11 | C10 | H7 | 119.7° | 120.1° |
| F16 | C15 | F17 | 103.3° | 109.5° |
| F16 | C15 | F18 | 105.6° | 109.4° |
| F17 | C15 | F18 | 105.7° | 109.5° |
| C10 | C09 | C08 | 121.5° | 120.1° |
| C09 | C10 | H7 | 119.7° | 120.0° |
| C09 | C08 | N19 | 102.6° | 120.0° |
| C09 | C08 | N07 | 124.6° | 120.0° |
| C08 | N19 | O20 | 119.0° | 120.0° |
| N19 | C08 | N07 | 132.8° | 120.0° |
| N19 | O20 | H11 | 109.5° | 114.0° |
| C08 | N07 | C04 | 131.0° | 120.0° |
| C08 | N07 | H6 | 114.5° | 120.1° |
| C06 | C05 | C04 | 121.2° | 119.9° |
| C05 | C06 | C01 | 121.4° | 120.1° |
| C06 | C05 | H4 | 119.4° | 120.0° |
| C05 | C06 | H5 | 119.3° | 119.9° |
| C05 | C04 | N07 | 121.1° | 120.1° |
| C05 | C04 | C03 | 115.8° | 119.8° |
| C04 | C05 | H4 | 119.4° | 120.0° |
| N07 | C04 | C03 | 123.1° | 120.1° |
| C04 | N07 | H6 | 114.5° | 119.9° |
| C06 | C01 | C02 | 117.6° | 120.2° |
| C06 | C01 | H1 | 121.2° | 119.9° |
| C01 | C06 | H5 | 119.3° | 120.0° |
| C04 | C03 | C02 | 123.5° | 120.0° |
| C04 | C03 | H3 | 118.2° | 120.0° |
| C01 | C02 | C03 | 120.5° | 120.1° |
| C02 | C01 | H1 | 121.2° | 119.9° |
| C01 | C02 | H2 | 119.7° | 120.0° |
| C03 | C02 | H2 | 119.8° | 120.0° |
| C02 | C03 | H3 | 118.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H9 | 180.0° | 179.8° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C12 | C13 | C14 | C09 | 0.1° | 0.6° |
| C13 | C12 | C11 | C15 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C13 | C14 | H10 | 179.9° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.3° |
| C13 | C14 | C09 | H10 | 180.0° | 179.4° |
| C13 | C14 | C09 | C10 | 0.3° | 0.5° |
| C13 | C14 | C09 | C08 | 179.8° | 179.7° |
| C14 | C13 | C12 | H8 | 180.0° | 179.7° |
| C12 | C11 | C15 | C10 | 179.8° | 180.0° |
| C12 | C11 | C15 | F16 | 62.3° | 30.0° |
| C12 | C11 | C15 | F17 | 54.4° | 150.0° |
| C12 | C11 | C10 | C09 | 0.4° | 0.0° |
| C12 | C11 | C15 | F18 | 175.4° | 90.0° |
| C12 | C11 | C10 | H7 | 179.6° | 179.9° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C14 | C09 | C10 | C11 | 0.4° | 0.3° |
| C14 | C09 | C10 | C08 | 179.5° | 179.7° |
| C14 | C09 | C08 | N19 | 61.3° | 170.6° |
| C14 | C09 | C08 | N07 | 118.6° | 9.3° |
| C14 | C09 | C10 | H7 | 179.6° | 179.8° |
| C09 | C14 | C13 | H9 | 179.9° | 179.6° |
| C11 | C15 | F16 | F17 | 121.9° | 120.0° |
| C11 | C15 | F16 | F18 | 127.4° | 120.0° |
| C11 | C15 | F17 | F18 | 126.4° | 120.0° |
| C15 | C11 | C10 | C09 | 179.9° | 180.0° |
| C15 | C11 | C10 | H7 | 0.1° | 0.1° |
| C15 | C11 | C12 | H8 | 0.1° | 0.0° |
| C10 | C11 | C15 | F16 | 117.4° | 150.0° |
| C10 | C11 | C15 | F17 | 125.8° | 30.0° |
| C11 | C10 | C09 | H7 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 179.9° | 180.0° |
| C10 | C11 | C15 | F18 | 4.8° | 90.0° |
| C10 | C11 | C12 | H8 | 179.8° | 180.0° |
| F16 | C15 | F17 | F18 | 110.7° | 120.0° |
| C10 | C09 | C08 | N19 | 118.2° | 9.1° |
| C10 | C09 | C08 | N07 | 62.0° | 170.9° |
| C10 | C09 | C14 | H10 | 179.7° | 180.0° |
| C09 | C08 | N19 | N07 | 179.8° | 179.9° |
| C09 | C08 | N19 | O20 | 179.9° | 174.9° |
| C09 | C08 | N07 | C04 | 0.0° | 30.3° |
| C09 | C08 | N07 | H6 | 180.0° | 149.7° |
| C08 | C09 | C10 | H7 | 0.1° | 0.0° |
| C08 | C09 | C14 | H10 | 0.2° | 0.3° |
| N19 | C08 | N07 | C04 | 179.8° | 149.7° |
| N19 | C08 | N07 | H6 | 0.2° | 30.2° |
| C08 | N19 | O20 | H11 | 180.0° | 175.0° |
| O20 | N19 | C08 | N07 | 0.3° | 5.2° |
| C08 | N07 | C04 | C05 | 44.1° | 31.4° |
| C08 | N07 | C04 | H6 | 180.0° | 179.9° |
| C08 | N07 | C04 | C03 | 137.1° | 148.6° |
| C06 | C05 | C04 | H4 | 180.0° | 179.4° |
| C06 | C05 | C04 | N07 | 179.7° | 179.7° |
| C05 | C06 | C01 | H5 | 180.0° | 179.4° |
| C06 | C05 | C04 | C03 | 0.8° | 0.3° |
| C05 | C06 | C01 | C02 | 0.2° | 0.6° |
| C05 | C06 | C01 | H1 | 179.9° | 179.7° |
| C05 | C04 | N07 | C03 | 178.8° | 180.0° |
| C04 | C05 | C06 | C01 | 0.5° | 0.6° |
| C05 | C04 | C03 | C02 | 0.7° | 0.0° |
| C05 | C04 | C03 | H3 | 179.3° | 180.0° |
| C04 | C05 | C06 | H5 | 179.5° | 180.0° |
| C05 | C04 | N07 | H6 | 135.9° | 148.5° |
| N07 | C04 | C03 | C02 | 179.6° | 180.0° |
| N07 | C04 | C03 | H3 | 0.4° | 0.0° |
| N07 | C04 | C05 | H4 | 0.3° | 0.3° |
| C06 | C01 | C02 | H1 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.1° | 0.3° |
| C06 | C01 | C02 | H2 | 179.9° | 179.7° |
| C01 | C06 | C05 | H4 | 179.5° | 180.0° |
| C04 | C03 | C02 | C01 | 0.4° | 0.0° |
| C04 | C03 | C02 | H3 | 180.0° | 180.0° |
| C04 | C03 | C02 | H2 | 179.6° | 180.0° |
| C03 | C04 | C05 | H4 | 179.2° | 179.7° |
| C03 | C04 | N07 | H6 | 42.9° | 31.5° |
| C01 | C02 | C03 | H2 | 180.0° | 180.0° |
| C01 | C02 | C03 | H3 | 179.6° | 180.0° |
| C02 | C01 | C06 | H5 | 179.8° | 180.0° |
| C03 | C02 | C01 | H1 | 179.9° | 180.0° |
| H1 | C01 | C02 | H2 | 0.1° | 0.0° |
| H1 | C01 | C06 | H5 | 0.1° | 0.3° |
| H2 | C02 | C03 | H3 | 0.4° | 0.0° |
| H4 | C05 | C06 | H5 | 0.5° | 0.6° |
| H8 | C12 | C13 | H9 | 0.0° | 0.1° |
| H9 | C13 | C14 | H10 | 0.1° | 0.2° |
