BSA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C13 | sing | 1.48Å | 1.48Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | S8 | sing | 1.81Å | 1.76Å | |
| C7 | C10 | sing | 1.53Å | 1.55Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| S8 | O11 | sing | 1.52Å | 1.43Å | |
| S8 | O12 | doub | 1.42Å | 1.51Å | |
| S8 | O15 | doub | 1.42Å | 1.47Å | |
| N9 | C10 | sing | 1.46Å | 1.45Å | |
| N9 | C13 | sing | 1.35Å | 1.41Å | |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| C13 | O14 | doub | 1.22Å | 1.21Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.4° | 119.8° |
| C2 | C1 | C13 | 125.3° | 120.1° |
| C1 | C2 | C3 | 120.6° | 119.8° |
| C1 | C2 | H2 | 120.2° | 120.1° |
| C6 | C1 | C13 | 117.2° | 120.1° |
| C1 | C6 | C5 | 123.2° | 119.8° |
| C1 | C6 | H6 | 119.4° | 120.1° |
| C1 | C13 | N9 | 114.6° | 120.0° |
| C1 | C13 | O14 | 127.9° | 120.0° |
| C3 | C2 | H2 | 119.3° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.1° |
| C2 | C3 | H3 | 120.3° | 119.9° |
| C4 | C3 | H3 | 119.8° | 119.9° |
| C3 | C4 | C5 | 121.8° | 120.3° |
| C3 | C4 | H4 | 118.3° | 119.9° |
| C5 | C4 | H4 | 120.0° | 119.9° |
| C4 | C5 | C6 | 117.0° | 120.2° |
| C4 | C5 | H5 | 122.4° | 119.9° |
| C6 | C5 | H5 | 120.7° | 119.9° |
| C5 | C6 | H6 | 117.4° | 120.1° |
| S8 | C7 | C10 | 112.5° | 109.5° |
| S8 | C7 | H71 | 111.1° | 109.5° |
| S8 | C7 | H72 | 111.1° | 109.5° |
| C7 | S8 | O11 | 108.7° | 103.2° |
| C7 | S8 | O12 | 110.1° | 111.6° |
| C7 | S8 | O15 | 99.4° | 111.6° |
| C10 | C7 | H71 | 111.1° | 109.5° |
| C10 | C7 | H72 | 111.1° | 109.5° |
| C7 | C10 | N9 | 115.4° | 109.5° |
| C7 | C10 | H101 | 110.0° | 109.5° |
| C7 | C10 | H102 | 110.1° | 109.5° |
| H71 | C7 | H72 | 99.2° | 109.5° |
| O11 | S8 | O12 | 107.8° | 102.8° |
| O11 | S8 | O15 | 116.5° | 102.8° |
| S8 | O11 | H11 | 108.7° | 106.9° |
| O12 | S8 | O15 | 113.9° | 122.1° |
| C10 | N9 | C13 | 120.3° | 120.0° |
| C10 | N9 | HN9 | 121.3° | 120.0° |
| N9 | C10 | H101 | 110.1° | 109.5° |
| N9 | C10 | H102 | 110.1° | 109.5° |
| C13 | N9 | HN9 | 118.4° | 120.0° |
| N9 | C13 | O14 | 117.4° | 120.0° |
| H101 | C10 | H102 | 100.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C13 | 177.6° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C1 | C2 | C3 | H3 | 178.9° | 180.0° |
| C2 | C1 | C6 | C5 | 3.8° | 0.6° |
| C2 | C1 | C6 | H6 | 176.2° | 180.0° |
| C2 | C1 | C13 | N9 | 26.0° | 180.0° |
| C2 | C1 | C13 | O14 | 149.7° | 0.0° |
| C6 | C1 | C2 | C3 | 2.0° | 0.3° |
| C6 | C1 | C2 | H2 | 178.1° | 179.8° |
| C1 | C6 | C5 | C4 | 4.5° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C6 | C5 | H5 | 175.5° | 179.8° |
| C6 | C1 | C13 | N9 | 151.4° | 0.3° |
| C6 | C1 | C13 | O14 | 32.9° | 179.7° |
| C13 | C1 | C2 | C3 | 179.4° | 180.0° |
| C13 | C1 | C2 | H2 | 0.7° | 0.1° |
| C13 | C1 | C6 | C5 | 178.6° | 179.8° |
| C13 | C1 | C6 | H6 | 1.4° | 0.3° |
| C1 | C13 | N9 | C10 | 169.9° | 180.0° |
| C1 | C13 | N9 | O14 | 176.2° | 180.0° |
| C1 | C13 | N9 | HN9 | 10.2° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.0° | 0.0° |
| C2 | C3 | C4 | H4 | 178.1° | 179.9° |
| H2 | C2 | C3 | C4 | 178.9° | 180.0° |
| H2 | C2 | C3 | H3 | 1.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 3.5° | 0.3° |
| C3 | C4 | C5 | H5 | 176.5° | 180.0° |
| H3 | C3 | C4 | C5 | 178.1° | 180.0° |
| H3 | C3 | C4 | H4 | 1.9° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 175.5° | 180.0° |
| H4 | C4 | C5 | C6 | 176.5° | 179.8° |
| H4 | C4 | C5 | H5 | 3.5° | 0.1° |
| H5 | C5 | C6 | H6 | 4.5° | 0.3° |
| S8 | C7 | C10 | H71 | 125.3° | 120.0° |
| S8 | C7 | C10 | H72 | 125.3° | 120.0° |
| S8 | C7 | H71 | H72 | 117.0° | 120.0° |
| C7 | S8 | O11 | O12 | 119.3° | 116.2° |
| C7 | S8 | O11 | O15 | 111.2° | 116.2° |
| C7 | S8 | O12 | O15 | 110.6° | 135.8° |
| S8 | C7 | C10 | N9 | 69.6° | 180.0° |
| S8 | C7 | C10 | H101 | 165.1° | 60.0° |
| S8 | C7 | C10 | H102 | 55.7° | 60.0° |
| C7 | S8 | O11 | H11 | 180.0° | 180.0° |
| C10 | C7 | H71 | H72 | 116.9° | 120.0° |
| C10 | C7 | S8 | O11 | 56.7° | 180.0° |
| C10 | C7 | S8 | O12 | 174.6° | 70.3° |
| C10 | C7 | S8 | O15 | 65.6° | 70.2° |
| C7 | C10 | N9 | H101 | 125.2° | 120.0° |
| C7 | C10 | N9 | H102 | 125.3° | 120.1° |
| C7 | C10 | N9 | C13 | 79.0° | 180.0° |
| C7 | C10 | N9 | HN9 | 101.0° | 0.1° |
| C7 | C10 | H101 | H102 | 115.9° | 120.0° |
| H71 | C7 | S8 | O11 | 68.6° | 60.0° |
| H71 | C7 | S8 | O12 | 49.2° | 169.7° |
| H71 | C7 | S8 | O15 | 169.1° | 49.7° |
| H71 | C7 | C10 | N9 | 55.7° | 60.0° |
| H71 | C7 | C10 | H101 | 69.6° | 180.0° |
| H71 | C7 | C10 | H102 | 179.0° | 60.0° |
| H72 | C7 | S8 | O11 | 178.1° | 60.0° |
| H72 | C7 | S8 | O12 | 60.2° | 49.7° |
| H72 | C7 | S8 | O15 | 59.7° | 169.7° |
| H72 | C7 | C10 | N9 | 165.1° | 60.0° |
| H72 | C7 | C10 | H101 | 39.9° | 60.0° |
| H72 | C7 | C10 | H102 | 69.6° | 180.0° |
| O11 | S8 | O12 | O15 | 130.9° | 114.3° |
| O12 | S8 | O11 | H11 | 60.7° | 63.8° |
| O15 | S8 | O11 | H11 | 68.8° | 63.8° |
| C10 | N9 | C13 | HN9 | 180.0° | 179.9° |
| N9 | C10 | H101 | H102 | 115.9° | 120.0° |
| C10 | N9 | C13 | O14 | 6.3° | 0.0° |
| C13 | N9 | C10 | H101 | 46.2° | 60.1° |
| C13 | N9 | C10 | H102 | 155.7° | 59.9° |
| HN9 | N9 | C10 | H101 | 133.8° | 120.0° |
| HN9 | N9 | C10 | H102 | 24.3° | 120.0° |
| HN9 | N9 | C13 | O14 | 173.7° | 179.9° |
