5XS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.45Å | 1.43Å | |
| O04 | C03 | doub | 1.21Å | 1.21Å | |
| O02 | C03 | sing | 1.35Å | 1.45Å | |
| C03 | C05 | sing | 1.48Å | 1.50Å | |
| C05 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| C05 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.48Å | 1.53Å | |
| C19 | N20 | sing | 1.35Å | 1.34Å | Aromatic |
| C19 | N18 | doub | 1.30Å | 1.32Å | Aromatic |
| N20 | C21 | sing | 1.38Å | 1.35Å | Aromatic |
| O11 | C10 | doub | 1.22Å | 1.18Å | |
| C10 | N12 | sing | 1.35Å | 1.47Å | |
| N18 | C17 | sing | 1.35Å | 1.35Å | Aromatic |
| N12 | C13 | sing | 1.39Å | 1.49Å | |
| C21 | C17 | doub | 1.41Å | 1.37Å | Aromatic |
| C21 | C13 | sing | 1.40Å | 1.46Å | Aromatic |
| C17 | N16 | sing | 1.34Å | 1.37Å | Aromatic |
| C13 | N14 | doub | 1.33Å | 1.34Å | Aromatic |
| N16 | C15 | doub | 1.32Å | 1.35Å | Aromatic |
| N14 | C15 | sing | 1.32Å | 1.33Å | Aromatic |
| N12 | H1 | sing | 0.97Å | 1.00Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| N20 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 111.7° | 117.0° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| O02 | C01 | H5 | 109.4° | 109.5° |
| O02 | C01 | H6 | 109.5° | 109.4° |
| O04 | C03 | O02 | 120.5° | 120.0° |
| O04 | C03 | C05 | 120.7° | 120.0° |
| O02 | C03 | C05 | 118.8° | 120.0° |
| C03 | C05 | C06 | 120.8° | 120.1° |
| C03 | C05 | C22 | 118.1° | 120.0° |
| C06 | C05 | C22 | 121.1° | 119.9° |
| C05 | C06 | C07 | 119.9° | 120.1° |
| C05 | C06 | H7 | 120.1° | 119.9° |
| C05 | C22 | C09 | 119.1° | 119.7° |
| C05 | C22 | H3 | 120.4° | 120.2° |
| C06 | C07 | C08 | 119.3° | 120.3° |
| C07 | C06 | H7 | 120.1° | 120.0° |
| C06 | C07 | H8 | 120.4° | 119.8° |
| C22 | C09 | C08 | 120.0° | 119.9° |
| C22 | C09 | C10 | 120.7° | 120.1° |
| C09 | C22 | H3 | 120.5° | 120.2° |
| C07 | C08 | C09 | 120.6° | 120.1° |
| C08 | C07 | H8 | 120.4° | 119.9° |
| C07 | C08 | H9 | 119.7° | 119.9° |
| C08 | C09 | C10 | 119.2° | 120.1° |
| C09 | C08 | H9 | 119.7° | 119.9° |
| C09 | C10 | O11 | 122.2° | 120.0° |
| C09 | C10 | N12 | 115.9° | 120.0° |
| N20 | C19 | N18 | 108.7° | 110.2° |
| C19 | N20 | C21 | 108.7° | 107.1° |
| N20 | C19 | H11 | 125.7° | 124.9° |
| C19 | N20 | H12 | 125.7° | 126.4° |
| C19 | N18 | C17 | 108.7° | 109.7° |
| N18 | C19 | H11 | 125.7° | 124.9° |
| N20 | C21 | C17 | 106.6° | 106.2° |
| N20 | C21 | C13 | 134.7° | 135.3° |
| C21 | N20 | H12 | 125.6° | 126.4° |
| O11 | C10 | N12 | 121.9° | 120.0° |
| C10 | N12 | C13 | 124.2° | 120.0° |
| C10 | N12 | H1 | 117.9° | 120.0° |
| N18 | C17 | C21 | 107.3° | 106.8° |
| N18 | C17 | N16 | 134.2° | 134.5° |
| N12 | C13 | C21 | 118.6° | 120.7° |
| N12 | C13 | N14 | 121.5° | 120.7° |
| C13 | N12 | H1 | 117.9° | 120.0° |
| C17 | C21 | C13 | 118.6° | 118.6° |
| C21 | C17 | N16 | 118.5° | 118.7° |
| C21 | C13 | N14 | 119.5° | 118.5° |
| C17 | N16 | C15 | 121.1° | 120.5° |
| C13 | N14 | C15 | 119.7° | 121.1° |
| N16 | C15 | N14 | 122.5° | 122.5° |
| N16 | C15 | H2 | 118.7° | 118.7° |
| N14 | C15 | H2 | 118.7° | 118.7° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | O04 | 10.3° | 0.0° |
| C01 | O02 | C03 | C05 | 170.2° | 180.0° |
| O02 | C01 | H4 | H5 | 120.0° | 120.1° |
| O02 | C01 | H4 | H6 | 120.0° | 120.0° |
| O02 | C01 | H5 | H6 | 120.0° | 120.0° |
| O04 | C03 | O02 | C05 | 179.6° | 179.9° |
| O04 | C03 | C05 | C06 | 1.2° | 180.0° |
| O04 | C03 | C05 | C22 | 179.6° | 0.0° |
| O02 | C03 | C05 | C06 | 178.4° | 0.1° |
| O02 | C03 | C05 | C22 | 0.8° | 179.9° |
| C03 | O02 | C01 | H4 | 180.0° | 60.0° |
| C03 | O02 | C01 | H5 | 60.0° | 60.0° |
| C03 | O02 | C01 | H6 | 60.0° | 180.0° |
| C03 | C05 | C06 | C22 | 179.1° | 180.0° |
| C03 | C05 | C06 | C07 | 180.0° | 180.0° |
| C03 | C05 | C22 | C09 | 179.1° | 180.0° |
| C03 | C05 | C22 | H3 | 0.9° | 0.2° |
| C03 | C05 | C06 | H7 | 0.0° | 0.0° |
| C05 | C06 | C07 | H7 | 180.0° | 180.0° |
| C06 | C05 | C22 | C09 | 0.1° | 0.0° |
| C05 | C06 | C07 | C08 | 0.4° | 0.1° |
| C06 | C05 | C22 | H3 | 179.9° | 179.8° |
| C05 | C06 | C07 | H8 | 179.6° | 180.0° |
| C22 | C05 | C06 | C07 | 0.9° | 0.0° |
| C05 | C22 | C09 | H3 | 180.0° | 179.8° |
| C05 | C22 | C09 | C08 | 1.5° | 0.0° |
| C05 | C22 | C09 | C10 | 177.3° | 179.8° |
| C22 | C05 | C06 | H7 | 179.1° | 180.0° |
| C06 | C07 | C08 | H8 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 1.0° | 0.1° |
| C06 | C07 | C08 | H9 | 179.0° | 180.0° |
| C22 | C09 | C08 | C07 | 2.0° | 0.0° |
| C22 | C09 | C08 | C10 | 175.9° | 179.8° |
| C22 | C09 | C10 | O11 | 9.0° | 0.2° |
| C22 | C09 | C10 | N12 | 172.7° | 180.0° |
| C22 | C09 | C08 | H9 | 178.0° | 180.0° |
| C07 | C08 | C09 | H9 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 177.9° | 179.7° |
| C08 | C07 | C06 | H7 | 179.6° | 179.9° |
| C08 | C09 | C10 | O11 | 166.9° | 180.0° |
| C08 | C09 | C10 | N12 | 11.5° | 0.2° |
| C08 | C09 | C22 | H3 | 178.5° | 179.8° |
| C09 | C08 | C07 | H8 | 179.0° | 180.0° |
| C09 | C10 | O11 | N12 | 178.3° | 179.8° |
| C09 | C10 | N12 | C13 | 174.4° | 180.0° |
| C09 | C10 | N12 | H1 | 5.6° | 0.1° |
| C10 | C09 | C22 | H3 | 2.7° | 0.0° |
| C10 | C09 | C08 | H9 | 2.1° | 0.2° |
| N20 | C19 | N18 | H11 | 180.0° | 179.9° |
| C19 | N20 | C21 | H12 | 180.0° | 179.9° |
| N20 | C19 | N18 | C17 | 0.0° | 0.3° |
| C19 | N20 | C21 | C17 | 0.2° | 0.0° |
| C19 | N20 | C21 | C13 | 178.4° | 180.0° |
| N18 | C19 | N20 | C21 | 0.2° | 0.2° |
| C19 | N18 | C17 | C21 | 0.1° | 0.3° |
| C19 | N18 | C17 | N16 | 179.6° | 179.9° |
| N18 | C19 | N20 | H12 | 179.9° | 179.7° |
| N20 | C21 | C17 | N18 | 0.2° | 0.2° |
| N20 | C21 | C13 | N12 | 5.3° | 0.0° |
| N20 | C21 | C17 | C13 | 178.5° | 180.0° |
| N20 | C21 | C17 | N16 | 179.8° | 180.0° |
| N20 | C21 | C13 | N14 | 179.0° | 179.8° |
| C21 | N20 | C19 | H11 | 179.8° | 179.9° |
| O11 | C10 | N12 | C13 | 3.9° | 0.2° |
| O11 | C10 | N12 | H1 | 176.1° | 179.7° |
| C10 | N12 | C13 | H1 | 180.0° | 179.9° |
| C10 | N12 | C13 | C21 | 45.0° | 179.8° |
| C10 | N12 | C13 | N14 | 141.5° | 0.0° |
| N18 | C17 | C21 | N16 | 179.6° | 179.8° |
| N18 | C17 | C21 | C13 | 178.7° | 179.8° |
| N18 | C17 | N16 | C15 | 179.6° | 180.0° |
| C17 | N18 | C19 | H11 | 179.9° | 179.8° |
| N12 | C13 | C21 | C17 | 176.7° | 180.0° |
| N12 | C13 | C21 | N14 | 173.7° | 179.8° |
| N12 | C13 | N14 | C15 | 176.1° | 179.9° |
| C17 | C21 | C13 | N14 | 3.0° | 0.2° |
| C21 | C17 | N16 | C15 | 0.1° | 0.2° |
| C17 | C21 | N20 | H12 | 179.8° | 179.9° |
| C13 | C21 | C17 | N16 | 1.7° | 0.0° |
| C21 | C13 | N14 | C15 | 2.6° | 0.2° |
| C21 | C13 | N12 | H1 | 135.0° | 0.3° |
| C13 | C21 | N20 | H12 | 1.6° | 0.1° |
| C17 | N16 | C15 | N14 | 0.3° | 0.3° |
| C17 | N16 | C15 | H2 | 179.7° | 179.8° |
| C13 | N14 | C15 | N16 | 1.0° | 0.1° |
| N14 | C13 | N12 | H1 | 38.5° | 179.9° |
| C13 | N14 | C15 | H2 | 179.0° | 180.0° |
| N16 | C15 | N14 | H2 | 180.0° | 180.0° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H7 | C06 | C07 | H8 | 0.4° | 0.0° |
| H8 | C07 | C08 | H9 | 1.0° | 0.1° |
| H11 | C19 | N20 | H12 | 0.2° | 0.2° |
