91X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | S16 | doub | 1.42Å | 1.42Å | |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | S16 | sing | 1.76Å | 1.69Å | |
| C19 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| S16 | C15 | sing | 1.76Å | 1.76Å | |
| S16 | O17 | doub | 1.42Å | 1.40Å | |
| C01 | C02 | doub | 1.40Å | 1.42Å | Aromatic |
| C02 | C03 | sing | 1.47Å | 1.50Å | |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C05 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C03 | C05 | sing | 1.47Å | 1.48Å | |
| C03 | O04 | doub | 1.22Å | 1.23Å | |
| C05 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| N10 | N11 | sing | 1.29Å | 1.34Å | Aromatic |
| N10 | C09 | sing | 1.35Å | 1.37Å | Aromatic |
| N11 | N12 | doub | 1.29Å | 1.29Å | Aromatic |
| C08 | C09 | sing | 1.48Å | 1.47Å | |
| C08 | C07 | sing | 1.40Å | 1.41Å | Aromatic |
| C09 | N13 | doub | 1.32Å | 1.42Å | Aromatic |
| N12 | N13 | sing | 1.29Å | 1.37Å | Aromatic |
| C06 | C07 | doub | 1.37Å | 1.39Å | Aromatic |
| C21 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| N10 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | S16 | C19 | 109.6° | 106.4° |
| O18 | S16 | C15 | 112.8° | 106.4° |
| O18 | S16 | O17 | 116.1° | 123.2° |
| C20 | C21 | C22 | 120.2° | 120.1° |
| C21 | C20 | C19 | 123.1° | 120.3° |
| C20 | C21 | H1 | 119.9° | 120.0° |
| C21 | C20 | H7 | 118.4° | 119.9° |
| C21 | C22 | C01 | 118.8° | 120.1° |
| C22 | C21 | H1 | 119.9° | 119.9° |
| C21 | C22 | H2 | 120.6° | 119.9° |
| C20 | C19 | S16 | 119.6° | 119.6° |
| C20 | C19 | C02 | 116.1° | 120.1° |
| C19 | C20 | H7 | 118.4° | 119.9° |
| C22 | C01 | C02 | 120.3° | 120.2° |
| C01 | C22 | H2 | 120.6° | 120.0° |
| C22 | C01 | H3 | 119.8° | 119.9° |
| S16 | C19 | C02 | 124.3° | 120.3° |
| C19 | S16 | C15 | 107.8° | 107.1° |
| C19 | S16 | O17 | 105.1° | 106.4° |
| C19 | C02 | C01 | 121.5° | 119.2° |
| C19 | C02 | C03 | 120.8° | 121.7° |
| C15 | S16 | O17 | 104.9° | 106.4° |
| S16 | C15 | C14 | 122.6° | 119.5° |
| S16 | C15 | C05 | 121.3° | 120.3° |
| C01 | C02 | C03 | 117.7° | 119.1° |
| C02 | C01 | H3 | 119.8° | 119.9° |
| C02 | C03 | C05 | 124.2° | 123.7° |
| C02 | C03 | O04 | 118.0° | 118.2° |
| C14 | C15 | C05 | 116.0° | 120.1° |
| C15 | C14 | C08 | 123.7° | 120.2° |
| C15 | C14 | H6 | 118.2° | 119.9° |
| C15 | C05 | C03 | 121.5° | 121.6° |
| C15 | C05 | C06 | 121.1° | 119.5° |
| C14 | C08 | C09 | 120.9° | 120.1° |
| C14 | C08 | C07 | 118.7° | 119.8° |
| C08 | C14 | H6 | 118.1° | 119.9° |
| C05 | C03 | O04 | 117.8° | 118.1° |
| C03 | C05 | C06 | 117.4° | 119.0° |
| C05 | C06 | C07 | 121.4° | 120.3° |
| C05 | C06 | H4 | 119.3° | 119.9° |
| N11 | N10 | C09 | 107.4° | 107.0° |
| N10 | N11 | N12 | 112.6° | 109.1° |
| N11 | N10 | H8 | 126.3° | 126.5° |
| N10 | C09 | C08 | 123.9° | 126.9° |
| N10 | C09 | N13 | 105.5° | 106.4° |
| C09 | N10 | H8 | 126.3° | 126.4° |
| N11 | N12 | N13 | 107.3° | 109.6° |
| C09 | C08 | C07 | 120.3° | 120.1° |
| C08 | C09 | N13 | 130.5° | 126.8° |
| C08 | C07 | C06 | 119.0° | 120.0° |
| C08 | C07 | H5 | 120.5° | 120.0° |
| C09 | N13 | N12 | 107.2° | 107.9° |
| C07 | C06 | H4 | 119.3° | 119.9° |
| C06 | C07 | H5 | 120.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | S16 | C19 | C20 | 55.8° | 50.4° |
| O18 | S16 | C19 | C15 | 123.2° | 113.5° |
| O18 | S16 | C19 | O17 | 125.4° | 133.0° |
| O18 | S16 | C19 | C02 | 126.2° | 129.6° |
| O18 | S16 | C15 | O17 | 127.2° | 133.0° |
| O18 | S16 | C15 | C14 | 58.4° | 50.3° |
| O18 | S16 | C15 | C05 | 124.6° | 129.5° |
| C20 | C21 | C22 | H1 | 180.0° | 180.0° |
| C21 | C20 | C19 | H7 | 180.0° | 179.9° |
| C20 | C21 | C22 | C01 | 0.6° | 0.1° |
| C21 | C20 | C19 | S16 | 178.6° | 179.8° |
| C21 | C20 | C19 | C02 | 0.5° | 0.2° |
| C20 | C21 | C22 | H2 | 179.5° | 180.0° |
| C22 | C21 | C20 | C19 | 0.5° | 0.0° |
| C21 | C22 | C01 | H2 | 180.0° | 180.0° |
| C21 | C22 | C01 | C02 | 0.6° | 0.0° |
| C21 | C22 | C01 | H3 | 179.4° | 180.0° |
| C22 | C21 | C20 | H7 | 179.5° | 180.0° |
| C20 | C19 | S16 | C02 | 178.0° | 180.0° |
| C20 | C19 | S16 | C15 | 179.0° | 164.0° |
| C20 | C19 | S16 | O17 | 69.6° | 82.5° |
| C20 | C19 | C02 | C01 | 0.5° | 0.2° |
| C20 | C19 | C02 | C03 | 179.2° | 179.8° |
| C19 | C20 | C21 | H1 | 179.5° | 180.0° |
| C22 | C01 | C02 | C19 | 0.6° | 0.1° |
| C22 | C01 | C02 | H3 | 180.0° | 180.0° |
| C22 | C01 | C02 | C03 | 179.1° | 179.9° |
| C01 | C22 | C21 | H1 | 179.4° | 179.9° |
| C19 | S16 | C15 | O17 | 111.6° | 113.5° |
| S16 | C19 | C02 | C01 | 178.6° | 179.8° |
| S16 | C19 | C02 | C03 | 1.1° | 0.1° |
| C19 | S16 | C15 | C14 | 179.5° | 163.8° |
| C19 | S16 | C15 | C05 | 3.4° | 15.9° |
| S16 | C19 | C20 | H7 | 1.4° | 0.1° |
| C02 | C19 | S16 | C15 | 3.0° | 16.1° |
| C02 | C19 | S16 | O17 | 108.4° | 97.4° |
| C19 | C02 | C01 | C03 | 179.8° | 179.9° |
| C19 | C02 | C03 | C05 | 0.9° | 20.8° |
| C19 | C02 | C03 | O04 | 179.8° | 158.8° |
| C19 | C02 | C01 | H3 | 179.4° | 179.8° |
| C02 | C19 | C20 | H7 | 179.5° | 179.9° |
| S16 | C15 | C14 | C05 | 177.2° | 179.8° |
| S16 | C15 | C14 | C08 | 178.3° | 179.7° |
| S16 | C15 | C05 | C03 | 2.0° | 0.4° |
| S16 | C15 | C05 | C06 | 179.0° | 179.6° |
| S16 | C15 | C14 | H6 | 1.7° | 0.3° |
| O17 | S16 | C15 | C14 | 68.9° | 82.7° |
| O17 | S16 | C15 | C05 | 108.2° | 97.5° |
| C01 | C02 | C03 | C05 | 179.3° | 159.1° |
| C01 | C02 | C03 | O04 | 0.0° | 21.3° |
| C02 | C01 | C22 | H2 | 179.4° | 180.0° |
| C02 | C03 | C05 | C15 | 0.4° | 21.0° |
| C02 | C03 | C05 | O04 | 179.3° | 179.6° |
| C02 | C03 | C05 | C06 | 178.6° | 159.0° |
| C03 | C02 | C01 | H3 | 0.9° | 0.1° |
| C15 | C14 | C08 | H6 | 180.0° | 179.9° |
| C14 | C15 | C05 | C03 | 179.2° | 179.8° |
| C14 | C15 | C05 | C06 | 1.7° | 0.2° |
| C15 | C14 | C08 | C09 | 177.5° | 180.0° |
| C15 | C14 | C08 | C07 | 0.3° | 0.0° |
| C05 | C15 | C14 | C08 | 1.1° | 0.1° |
| C15 | C05 | C03 | C06 | 179.1° | 180.0° |
| C15 | C05 | C03 | O04 | 179.7° | 158.7° |
| C15 | C05 | C06 | C07 | 1.0° | 0.2° |
| C15 | C05 | C06 | H4 | 179.1° | 179.9° |
| C05 | C15 | C14 | H6 | 178.9° | 179.9° |
| C14 | C08 | C09 | N10 | 140.4° | 179.7° |
| C14 | C08 | C09 | C07 | 177.1° | 180.0° |
| C14 | C08 | C09 | N13 | 34.8° | 0.1° |
| C14 | C08 | C07 | C06 | 1.1° | 0.0° |
| C14 | C08 | C07 | H5 | 178.8° | 180.0° |
| C03 | C05 | C06 | C07 | 180.0° | 179.9° |
| C03 | C05 | C06 | H4 | 0.0° | 0.1° |
| O04 | C03 | C05 | C06 | 0.6° | 21.3° |
| C05 | C06 | C07 | C08 | 0.5° | 0.1° |
| C05 | C06 | C07 | H4 | 180.0° | 179.9° |
| C05 | C06 | C07 | H5 | 179.5° | 179.9° |
| N11 | N10 | C09 | H8 | 180.0° | 180.0° |
| N11 | N10 | C09 | C08 | 177.8° | 180.0° |
| N11 | N10 | C09 | N13 | 1.7° | 0.2° |
| N10 | N11 | N12 | N13 | 0.2° | 0.2° |
| C09 | N10 | N11 | N12 | 1.0° | 0.0° |
| N10 | C09 | C08 | N13 | 175.1° | 179.8° |
| N10 | C09 | C08 | C07 | 36.8° | 0.3° |
| N10 | C09 | N13 | N12 | 1.8° | 0.4° |
| N11 | N12 | N13 | C09 | 1.2° | 0.4° |
| N12 | N11 | N10 | H8 | 179.0° | 180.0° |
| C08 | C09 | N13 | N12 | 177.6° | 179.9° |
| C09 | C08 | C07 | C06 | 178.3° | 180.0° |
| C09 | C08 | C07 | H5 | 1.6° | 0.0° |
| C09 | C08 | C14 | H6 | 2.5° | 0.0° |
| C08 | C09 | N10 | H8 | 2.2° | 0.0° |
| C07 | C08 | C09 | N13 | 148.1° | 180.0° |
| C08 | C07 | C06 | H5 | 180.0° | 180.0° |
| C08 | C07 | C06 | H4 | 179.4° | 180.0° |
| C07 | C08 | C14 | H6 | 179.7° | 180.0° |
| N13 | C09 | N10 | H8 | 178.3° | 179.8° |
| H1 | C21 | C22 | H2 | 0.6° | 0.1° |
| H1 | C21 | C20 | H7 | 0.5° | 0.1° |
| H2 | C22 | C01 | H3 | 0.6° | 0.1° |
| H4 | C06 | C07 | H5 | 0.6° | 0.0° |
