M52
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N01 | sing | 1.46Å | 1.43Å | |
| C10 | C01 | sing | 1.51Å | 1.49Å | |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | N03 | sing | 1.32Å | 1.34Å | Aromatic |
| C15 | N03 | doub | 1.32Å | 1.36Å | Aromatic |
| C15 | N04 | sing | 1.39Å | 1.43Å | |
| C15 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| BR | C12 | sing | 1.89Å | 1.93Å | |
| C12 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | S01 | sing | 1.76Å | 1.76Å | |
| S01 | O04 | doub | 1.42Å | 1.44Å | |
| S01 | O03 | doub | 1.42Å | 1.44Å | |
| S01 | N01 | sing | 1.66Å | 1.63Å | |
| C09 | N01 | sing | 1.47Å | 1.43Å | |
| C01 | O01 | doub | 1.21Å | 1.22Å | |
| C01 | N02 | sing | 1.35Å | 1.43Å | |
| N02 | C02 | sing | 1.40Å | 1.43Å | |
| C02 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C02 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.37Å | Aromatic |
| C05 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | O02 | sing | 1.36Å | 1.38Å | |
| O02 | C06 | sing | 1.43Å | 1.38Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N04 | HN04 | sing | 0.97Å | 1.00Å | |
| N04 | HN0A | sing | 0.97Å | 1.00Å | |
| C09 | H09 | sing | 1.09Å | 1.10Å | |
| C09 | H09A | sing | 1.09Å | 1.10Å | |
| C09 | H09B | sing | 1.09Å | 1.10Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C06 | H06A | sing | 1.09Å | 1.10Å | |
| C06 | H06B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C10 | C01 | 124.7° | 109.5° |
| C10 | N01 | S01 | 110.0° | 120.0° |
| C10 | N01 | C09 | 114.5° | 120.0° |
| N01 | C10 | H10 | 105.6° | 109.5° |
| N01 | C10 | H10A | 105.6° | 109.4° |
| C10 | C01 | O01 | 121.1° | 120.1° |
| C10 | C01 | N02 | 116.8° | 120.0° |
| C01 | C10 | H10 | 105.5° | 109.5° |
| C01 | C10 | H10A | 105.5° | 109.5° |
| C12 | C13 | N03 | 121.9° | 120.8° |
| C13 | C12 | BR | 121.7° | 120.4° |
| C13 | C12 | C14 | 120.9° | 119.3° |
| C12 | C13 | H13 | 119.1° | 119.5° |
| C13 | N03 | C15 | 119.3° | 121.7° |
| N03 | C13 | H13 | 119.0° | 119.7° |
| N03 | C15 | N04 | 119.5° | 119.7° |
| N03 | C15 | C11 | 119.9° | 120.6° |
| N04 | C15 | C11 | 120.7° | 119.7° |
| C15 | N04 | HN04 | 109.5° | 120.0° |
| C15 | N04 | HN0A | 109.5° | 119.9° |
| C15 | C11 | C14 | 119.9° | 119.1° |
| C15 | C11 | S01 | 122.2° | 120.4° |
| BR | C12 | C14 | 117.4° | 120.3° |
| C12 | C14 | C11 | 118.1° | 118.4° |
| C12 | C14 | H14 | 121.0° | 120.8° |
| C14 | C11 | S01 | 117.9° | 120.4° |
| C11 | C14 | H14 | 120.9° | 120.8° |
| C11 | S01 | O04 | 112.2° | 106.4° |
| C11 | S01 | O03 | 112.5° | 106.4° |
| C11 | S01 | N01 | 104.2° | 107.2° |
| O04 | S01 | O03 | 103.4° | 123.2° |
| O04 | S01 | N01 | 113.0° | 106.4° |
| O03 | S01 | N01 | 111.8° | 106.4° |
| S01 | N01 | C09 | 112.9° | 120.0° |
| N01 | C09 | H09 | 109.5° | 109.5° |
| N01 | C09 | H09A | 109.5° | 109.5° |
| N01 | C09 | H09B | 109.5° | 109.5° |
| O01 | C01 | N02 | 122.1° | 119.9° |
| C01 | N02 | C02 | 126.5° | 120.0° |
| C01 | N02 | HN02 | 116.8° | 119.9° |
| N02 | C02 | C04 | 118.1° | 120.0° |
| N02 | C02 | C05 | 122.7° | 120.1° |
| C02 | N02 | HN02 | 116.7° | 120.0° |
| C04 | C02 | C05 | 119.2° | 119.9° |
| C02 | C04 | C03 | 120.8° | 120.0° |
| C02 | C04 | H04 | 119.6° | 120.0° |
| C02 | C05 | C07 | 119.9° | 120.0° |
| C02 | C05 | H05 | 120.0° | 120.0° |
| C04 | C03 | C08 | 121.1° | 120.0° |
| C03 | C04 | H04 | 119.6° | 120.0° |
| C04 | C03 | H03 | 119.5° | 120.0° |
| C05 | C07 | C08 | 119.6° | 120.0° |
| C07 | C05 | H05 | 120.0° | 120.0° |
| C05 | C07 | H07 | 120.2° | 120.0° |
| C07 | C08 | C03 | 119.4° | 120.0° |
| C07 | C08 | O02 | 120.8° | 120.0° |
| C08 | C07 | H07 | 120.2° | 120.0° |
| C03 | C08 | O02 | 119.8° | 120.0° |
| C08 | C03 | H03 | 119.4° | 120.0° |
| C08 | O02 | C06 | 119.5° | 117.0° |
| O02 | C06 | H06 | 109.5° | 109.5° |
| O02 | C06 | H06A | 109.5° | 109.5° |
| O02 | C06 | H06B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| HN04 | N04 | HN0A | 109.4° | 120.1° |
| H09 | C09 | H09A | 109.5° | 109.5° |
| H09 | C09 | H09B | 109.5° | 109.5° |
| H09A | C09 | H09B | 109.5° | 109.4° |
| H06 | C06 | H06A | 109.5° | 109.5° |
| H06 | C06 | H06B | 109.4° | 109.5° |
| H06A | C06 | H06B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C10 | C01 | H10 | 122.1° | 120.0° |
| N01 | C10 | C01 | H10A | 122.1° | 120.0° |
| C10 | N01 | S01 | C11 | 106.9° | 86.5° |
| C10 | N01 | S01 | O04 | 131.0° | 27.1° |
| C10 | N01 | S01 | O03 | 14.8° | 160.0° |
| C10 | N01 | S01 | C09 | 129.3° | 180.0° |
| N01 | C10 | C01 | O01 | 33.4° | 0.0° |
| N01 | C10 | C01 | N02 | 147.5° | 180.0° |
| N01 | C10 | H10 | H10A | 113.2° | 120.0° |
| C10 | N01 | C09 | H09 | 180.0° | 90.0° |
| C10 | N01 | C09 | H09A | 60.0° | 150.0° |
| C10 | N01 | C09 | H09B | 60.0° | 30.0° |
| C01 | C10 | N01 | S01 | 116.1° | 95.6° |
| C01 | C10 | N01 | C09 | 12.3° | 84.4° |
| C10 | C01 | O01 | N02 | 179.1° | 180.0° |
| C10 | C01 | N02 | C02 | 179.7° | 175.5° |
| C01 | C10 | H10 | H10A | 113.2° | 120.0° |
| C10 | C01 | N02 | HN02 | 0.3° | 4.7° |
| C12 | C13 | N03 | H13 | 180.0° | 179.8° |
| C12 | C13 | N03 | C15 | 0.3° | 0.0° |
| C13 | C12 | BR | C14 | 179.8° | 179.9° |
| C13 | C12 | C14 | C11 | 0.5° | 0.1° |
| C13 | C12 | C14 | H14 | 179.5° | 180.0° |
| C13 | N03 | C15 | N04 | 179.9° | 180.0° |
| C13 | N03 | C15 | C11 | 0.5° | 0.0° |
| N03 | C13 | C12 | BR | 179.9° | 180.0° |
| N03 | C13 | C12 | C14 | 0.3° | 0.1° |
| N03 | C15 | N04 | C11 | 179.5° | 180.0° |
| N03 | C15 | C11 | C14 | 1.3° | 0.0° |
| N03 | C15 | C11 | S01 | 179.1° | 180.0° |
| C15 | N03 | C13 | H13 | 179.7° | 179.7° |
| N03 | C15 | N04 | HN04 | 0.0° | 5.9° |
| N03 | C15 | N04 | HN0A | 120.0° | 174.1° |
| N04 | C15 | C11 | C14 | 179.1° | 180.0° |
| N04 | C15 | C11 | S01 | 1.3° | 0.0° |
| C15 | N04 | HN04 | HN0A | 120.0° | 180.0° |
| C15 | C11 | C14 | C12 | 1.3° | 0.1° |
| C15 | C11 | C14 | S01 | 177.9° | 179.9° |
| C15 | C11 | S01 | O04 | 152.3° | 81.2° |
| C15 | C11 | S01 | O03 | 36.2° | 51.8° |
| C15 | C11 | S01 | N01 | 85.0° | 165.3° |
| C15 | C11 | C14 | H14 | 178.7° | 180.0° |
| C11 | C15 | N04 | HN04 | 179.5° | 174.1° |
| C11 | C15 | N04 | HN0A | 60.5° | 5.9° |
| BR | C12 | C14 | C11 | 179.3° | 180.0° |
| BR | C12 | C13 | H13 | 0.2° | 0.2° |
| BR | C12 | C14 | H14 | 0.6° | 0.1° |
| C12 | C14 | C11 | H14 | 180.0° | 179.9° |
| C12 | C14 | C11 | S01 | 179.2° | 180.0° |
| C14 | C12 | C13 | H13 | 179.7° | 179.7° |
| C14 | C11 | S01 | O04 | 29.8° | 98.7° |
| C14 | C11 | S01 | O03 | 146.0° | 128.3° |
| C14 | C11 | S01 | N01 | 92.8° | 14.8° |
| C11 | S01 | O04 | O03 | 121.5° | 123.0° |
| C11 | S01 | O04 | N01 | 117.5° | 114.1° |
| C11 | S01 | O03 | N01 | 116.8° | 114.1° |
| C11 | S01 | N01 | C09 | 123.8° | 93.5° |
| S01 | C11 | C14 | H14 | 0.9° | 0.1° |
| O04 | S01 | O03 | N01 | 121.9° | 122.9° |
| O04 | S01 | N01 | C09 | 1.7° | 152.9° |
| O03 | S01 | N01 | C09 | 114.5° | 20.0° |
| S01 | N01 | C10 | H10 | 6.0° | 144.4° |
| S01 | N01 | C10 | H10A | 121.9° | 24.4° |
| S01 | N01 | C09 | H09 | 53.1° | 90.0° |
| S01 | N01 | C09 | H09A | 66.9° | 30.0° |
| S01 | N01 | C09 | H09B | 173.0° | 150.0° |
| C09 | N01 | C10 | H10 | 134.4° | 35.6° |
| C09 | N01 | C10 | H10A | 109.8° | 155.6° |
| N01 | C09 | H09 | H09A | 120.0° | 120.0° |
| N01 | C09 | H09 | H09B | 120.0° | 120.0° |
| N01 | C09 | H09A | H09B | 120.0° | 120.0° |
| O01 | C01 | N02 | C02 | 0.6° | 4.6° |
| O01 | C01 | C10 | H10 | 88.7° | 120.0° |
| O01 | C01 | C10 | H10A | 155.4° | 119.9° |
| O01 | C01 | N02 | HN02 | 179.4° | 175.3° |
| C01 | N02 | C02 | HN02 | 180.0° | 179.9° |
| C01 | N02 | C02 | C04 | 165.9° | 144.6° |
| C01 | N02 | C02 | C05 | 15.0° | 35.6° |
| N02 | C01 | C10 | H10 | 90.4° | 60.0° |
| N02 | C01 | C10 | H10A | 25.5° | 60.0° |
| N02 | C02 | C04 | C05 | 179.1° | 179.8° |
| N02 | C02 | C04 | C03 | 179.5° | 180.0° |
| N02 | C02 | C05 | C07 | 179.6° | 180.0° |
| N02 | C02 | C04 | H04 | 0.5° | 0.0° |
| N02 | C02 | C05 | H05 | 0.4° | 0.1° |
| C02 | C04 | C03 | H04 | 180.0° | 180.0° |
| C04 | C02 | C05 | C07 | 0.6° | 0.2° |
| C02 | C04 | C03 | C08 | 0.1° | 0.0° |
| C04 | C02 | N02 | HN02 | 14.1° | 35.5° |
| C04 | C02 | C05 | H05 | 179.4° | 179.7° |
| C02 | C04 | C03 | H03 | 179.8° | 180.0° |
| C05 | C02 | C04 | C03 | 0.5° | 0.2° |
| C02 | C05 | C07 | H05 | 180.0° | 180.0° |
| C02 | C05 | C07 | C08 | 0.3° | 0.0° |
| C05 | C02 | N02 | HN02 | 165.0° | 144.3° |
| C05 | C02 | C04 | H04 | 179.5° | 179.8° |
| C02 | C05 | C07 | H07 | 179.6° | 180.0° |
| C04 | C03 | C08 | C07 | 0.1° | 0.2° |
| C04 | C03 | C08 | H03 | 180.0° | 180.0° |
| C04 | C03 | C08 | O02 | 179.6° | 180.0° |
| C05 | C07 | C08 | H07 | 180.0° | 180.0° |
| C05 | C07 | C08 | C03 | 0.0° | 0.2° |
| C05 | C07 | C08 | O02 | 179.7° | 180.0° |
| C07 | C08 | C03 | O02 | 179.7° | 179.7° |
| C07 | C08 | O02 | C06 | 128.9° | 180.0° |
| C08 | C07 | C05 | H05 | 179.7° | 180.0° |
| C07 | C08 | C03 | H03 | 179.9° | 179.7° |
| C03 | C08 | O02 | C06 | 51.4° | 0.3° |
| C08 | C03 | C04 | H04 | 179.9° | 180.0° |
| C03 | C08 | C07 | H07 | 179.9° | 179.7° |
| O02 | C08 | C07 | H07 | 0.2° | 0.0° |
| O02 | C08 | C03 | H03 | 0.4° | 0.0° |
| C08 | O02 | C06 | H06 | 180.0° | 60.0° |
| C08 | O02 | C06 | H06A | 60.0° | 60.1° |
| C08 | O02 | C06 | H06B | 60.0° | 180.0° |
| O02 | C06 | H06 | H06A | 120.0° | 120.0° |
| O02 | C06 | H06 | H06B | 120.0° | 120.0° |
| O02 | C06 | H06A | H06B | 120.0° | 120.0° |
| H09 | C09 | H09A | H09B | 120.0° | 120.0° |
| H04 | C04 | C03 | H03 | 0.2° | 0.0° |
| H05 | C05 | C07 | H07 | 0.4° | 0.0° |
| H06 | C06 | H06A | H06B | 120.0° | 120.0° |
