5UM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | S01 | sing | 1.76Å | 1.77Å | |
| F01 | C03 | sing | 1.35Å | 1.33Å | |
| N01 | S01 | sing | 1.66Å | 1.63Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N01 | HN0A | sing | 0.97Å | 1.00Å | |
| S01 | O01 | doub | 1.42Å | 1.44Å | |
| O02 | S01 | doub | 1.42Å | 1.44Å | |
| C03 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C04 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| N07 | C04 | sing | 1.40Å | 1.43Å | |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C08 | N07 | sing | 1.35Å | 1.43Å | |
| N07 | HN07 | sing | 0.97Å | 1.00Å | |
| C09 | C08 | sing | 1.51Å | 1.48Å | |
| C08 | O08 | doub | 1.21Å | 1.22Å | |
| C09 | C10 | sing | 1.51Å | 1.47Å | |
| C09 | H09 | sing | 1.09Å | 1.10Å | |
| C09 | H09A | sing | 1.09Å | 1.10Å | |
| C11 | C10 | doub | 1.33Å | 1.38Å | Aromatic |
| C10 | S14 | sing | 1.76Å | 1.71Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.33Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| S14 | C13 | sing | 1.76Å | 1.71Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 120.3° | 120.2° |
| C02 | C01 | S01 | 117.8° | 119.9° |
| C01 | C02 | C03 | 119.2° | 120.1° |
| C01 | C02 | H02 | 120.4° | 120.0° |
| C06 | C01 | S01 | 121.8° | 119.9° |
| C01 | C06 | C05 | 120.3° | 120.1° |
| C01 | C06 | H06 | 119.8° | 120.0° |
| C01 | S01 | N01 | 109.4° | 107.3° |
| C01 | S01 | O01 | 108.3° | 106.4° |
| C01 | S01 | O02 | 110.3° | 106.4° |
| F01 | C03 | C02 | 119.3° | 120.1° |
| F01 | C03 | C04 | 120.1° | 120.0° |
| S01 | N01 | HN01 | 109.5° | 120.0° |
| S01 | N01 | HN0A | 109.5° | 120.0° |
| N01 | S01 | O01 | 108.0° | 106.4° |
| N01 | S01 | O02 | 111.8° | 106.4° |
| HN01 | N01 | HN0A | 109.5° | 119.9° |
| O01 | S01 | O02 | 108.9° | 123.1° |
| C03 | C02 | H02 | 120.4° | 120.0° |
| C02 | C03 | C04 | 120.6° | 119.9° |
| C03 | C04 | N07 | 117.6° | 120.1° |
| C03 | C04 | C05 | 120.5° | 119.8° |
| N07 | C04 | C05 | 121.9° | 120.1° |
| C04 | N07 | C08 | 124.2° | 119.9° |
| C04 | N07 | HN07 | 117.9° | 120.0° |
| C04 | C05 | C06 | 119.0° | 119.9° |
| C04 | C05 | H05 | 120.5° | 120.0° |
| C06 | C05 | H05 | 120.5° | 120.0° |
| C05 | C06 | H06 | 119.9° | 119.9° |
| C08 | N07 | HN07 | 117.9° | 120.1° |
| N07 | C08 | C09 | 117.5° | 119.9° |
| N07 | C08 | O08 | 122.0° | 120.0° |
| C09 | C08 | O08 | 120.5° | 120.0° |
| C08 | C09 | C10 | 113.2° | 109.5° |
| C08 | C09 | H09 | 108.2° | 109.5° |
| C08 | C09 | H09A | 108.2° | 109.5° |
| C10 | C09 | H09 | 108.2° | 109.5° |
| C10 | C09 | H09A | 108.3° | 109.5° |
| C09 | C10 | C11 | 127.7° | 125.2° |
| C09 | C10 | S14 | 125.9° | 125.2° |
| H09 | C09 | H09A | 110.7° | 109.5° |
| C11 | C10 | S14 | 106.3° | 109.6° |
| C10 | C11 | C12 | 114.8° | 114.9° |
| C10 | C11 | H11 | 122.6° | 122.5° |
| C10 | S14 | C13 | 97.3° | 91.0° |
| C12 | C11 | H11 | 122.6° | 122.6° |
| C11 | C12 | C13 | 115.8° | 115.0° |
| C11 | C12 | H12 | 122.1° | 122.5° |
| C13 | C12 | H12 | 122.1° | 122.5° |
| C12 | C13 | S14 | 105.7° | 109.6° |
| C12 | C13 | H13 | 127.2° | 125.2° |
| S14 | C13 | H13 | 127.1° | 125.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | S01 | 179.5° | 179.8° |
| C01 | C02 | C03 | F01 | 179.1° | 180.0° |
| C02 | C01 | S01 | N01 | 136.0° | 90.0° |
| C02 | C01 | S01 | O01 | 106.6° | 156.5° |
| C02 | C01 | S01 | O02 | 12.6° | 23.6° |
| C01 | C02 | C03 | H02 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.4° | 0.0° |
| C02 | C01 | C06 | C05 | 0.8° | 0.5° |
| C02 | C01 | C06 | H06 | 179.1° | 180.0° |
| C06 | C01 | S01 | N01 | 44.5° | 90.3° |
| C06 | C01 | S01 | O01 | 72.9° | 23.3° |
| C06 | C01 | S01 | O02 | 167.9° | 156.2° |
| C06 | C01 | C02 | C03 | 0.1° | 0.3° |
| C06 | C01 | C02 | H02 | 179.9° | 179.7° |
| C01 | C06 | C05 | C04 | 1.1° | 0.4° |
| C01 | C06 | C05 | H06 | 180.0° | 179.5° |
| C01 | C06 | C05 | H05 | 178.9° | 179.7° |
| C01 | S01 | N01 | O01 | 117.7° | 113.6° |
| C01 | S01 | N01 | O02 | 122.5° | 113.5° |
| C01 | S01 | N01 | HN01 | 180.0° | 150.0° |
| C01 | S01 | N01 | HN0A | 60.0° | 30.0° |
| C01 | S01 | O01 | O02 | 120.0° | 122.9° |
| S01 | C01 | C02 | C03 | 179.6° | 179.9° |
| S01 | C01 | C02 | H02 | 0.4° | 0.0° |
| S01 | C01 | C06 | C05 | 179.7° | 179.7° |
| S01 | C01 | C06 | H06 | 0.3° | 0.2° |
| F01 | C03 | C02 | C04 | 179.6° | 180.0° |
| F01 | C03 | C02 | H02 | 0.9° | 0.0° |
| F01 | C03 | C04 | N07 | 1.1° | 0.0° |
| F01 | C03 | C04 | C05 | 179.4° | 180.0° |
| S01 | N01 | HN01 | HN0A | 120.0° | 180.0° |
| N01 | S01 | O01 | O02 | 121.5° | 122.9° |
| HN01 | N01 | S01 | O01 | 62.3° | 36.4° |
| HN01 | N01 | S01 | O02 | 57.5° | 96.4° |
| HN0A | N01 | S01 | O01 | 177.7° | 143.6° |
| HN0A | N01 | S01 | O02 | 62.5° | 83.6° |
| C02 | C03 | C04 | N07 | 179.4° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| H02 | C02 | C03 | C04 | 179.5° | 180.0° |
| C03 | C04 | N07 | C05 | 179.5° | 180.0° |
| C03 | C04 | C05 | C06 | 0.6° | 0.2° |
| C03 | C04 | C05 | H05 | 179.4° | 180.0° |
| C03 | C04 | N07 | C08 | 158.0° | 155.2° |
| C03 | C04 | N07 | HN07 | 22.0° | 24.8° |
| N07 | C04 | C05 | C06 | 179.9° | 179.8° |
| N07 | C04 | C05 | H05 | 0.1° | 0.0° |
| C04 | N07 | C08 | HN07 | 180.0° | 180.0° |
| C04 | N07 | C08 | C09 | 179.5° | 174.5° |
| C04 | N07 | C08 | O08 | 0.1° | 5.6° |
| C04 | C05 | C06 | H05 | 180.0° | 179.8° |
| C04 | C05 | C06 | H06 | 178.9° | 180.0° |
| C05 | C04 | N07 | C08 | 22.4° | 24.8° |
| C05 | C04 | N07 | HN07 | 157.5° | 155.1° |
| H05 | C05 | C06 | H06 | 1.1° | 0.2° |
| N07 | C08 | C09 | O08 | 179.6° | 179.9° |
| N07 | C08 | C09 | C10 | 133.6° | 180.0° |
| N07 | C08 | C09 | H09 | 106.5° | 60.0° |
| N07 | C08 | C09 | H09A | 13.5° | 60.0° |
| HN07 | N07 | C08 | C09 | 0.5° | 5.5° |
| HN07 | N07 | C08 | O08 | 179.9° | 174.5° |
| C08 | C09 | C10 | H09 | 120.0° | 120.0° |
| C08 | C09 | C10 | H09A | 120.0° | 120.0° |
| C08 | C09 | H09 | H09A | 118.5° | 120.0° |
| C08 | C09 | C10 | C11 | 123.8° | 90.2° |
| C08 | C09 | C10 | S14 | 54.7° | 90.0° |
| O08 | C08 | C09 | C10 | 46.1° | 0.0° |
| O08 | C08 | C09 | H09 | 73.9° | 120.0° |
| O08 | C08 | C09 | H09A | 166.1° | 120.0° |
| C10 | C09 | H09 | H09A | 118.5° | 120.0° |
| C09 | C10 | C11 | S14 | 178.7° | 179.8° |
| C09 | C10 | C11 | C12 | 179.3° | 180.0° |
| C09 | C10 | C11 | H11 | 0.7° | 0.1° |
| C09 | C10 | S14 | C13 | 179.4° | 179.9° |
| H09 | C09 | C10 | C11 | 3.8° | 29.8° |
| H09 | C09 | C10 | S14 | 174.7° | 150.0° |
| H09A | C09 | C10 | C11 | 116.2° | 149.8° |
| H09A | C09 | C10 | S14 | 65.3° | 30.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | H12 | 179.8° | 179.9° |
| C11 | C10 | S14 | C13 | 0.6° | 0.3° |
| S14 | C10 | C11 | C12 | 0.5° | 0.2° |
| S14 | C10 | C11 | H11 | 179.5° | 179.7° |
| C10 | S14 | C13 | C12 | 0.5° | 0.3° |
| C10 | S14 | C13 | H13 | 179.4° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | S14 | 0.3° | 0.2° |
| C11 | C12 | C13 | H13 | 179.6° | 179.9° |
| H11 | C11 | C12 | C13 | 179.9° | 179.9° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
| C12 | C13 | S14 | H13 | 180.0° | 179.8° |
| H12 | C12 | C13 | S14 | 179.7° | 179.7° |
| H12 | C12 | C13 | H13 | 0.3° | 0.1° |
