A1BSA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.32Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| O1 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.55Å | |
| F | C6 | sing | 1.40Å | 1.37Å | |
| F1 | C6 | sing | 1.40Å | 1.37Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| F2 | C11 | sing | 1.35Å | 1.35Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | BR | sing | 1.89Å | 1.90Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C13 | sing | 1.53Å | 1.53Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.8° | 120.0° |
| N | C | C1 | 116.0° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 119.9° |
| O | C | C1 | 121.2° | 120.0° |
| C | C1 | C2 | 111.3° | 109.5° |
| C | C1 | C13 | 113.8° | 109.8° |
| C | C1 | H | 107.3° | 109.5° |
| C1 | C2 | C3 | 112.2° | 109.7° |
| C2 | C1 | C13 | 109.8° | 109.2° |
| C1 | C2 | H4 | 108.8° | 109.2° |
| C1 | C2 | H3 | 108.8° | 109.5° |
| C2 | C1 | H | 107.2° | 109.5° |
| C2 | C3 | C4 | 110.6° | 109.3° |
| C2 | C3 | H6 | 109.2° | 109.5° |
| C2 | C3 | H5 | 109.2° | 109.5° |
| C3 | C2 | H4 | 108.8° | 109.5° |
| C3 | C2 | H3 | 108.8° | 109.5° |
| C3 | C4 | N1 | 110.5° | 108.8° |
| C3 | C4 | H7 | 109.2° | 109.6° |
| C3 | C4 | H8 | 109.2° | 109.7° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | C3 | H5 | 109.2° | 109.5° |
| C4 | N1 | C5 | 125.6° | 120.6° |
| C4 | N1 | C13 | 112.8° | 118.7° |
| N1 | C4 | H7 | 109.2° | 109.6° |
| N1 | C4 | H8 | 109.2° | 109.6° |
| N1 | C5 | O1 | 121.4° | 120.0° |
| N1 | C5 | C6 | 122.1° | 120.0° |
| C5 | N1 | C13 | 121.6° | 120.6° |
| O1 | C5 | C6 | 116.6° | 120.0° |
| C5 | C6 | F | 108.9° | 109.5° |
| C5 | C6 | F1 | 110.3° | 109.5° |
| C5 | C6 | C7 | 111.7° | 109.5° |
| F | C6 | F1 | 105.5° | 109.5° |
| F | C6 | C7 | 110.5° | 109.4° |
| F1 | C6 | C7 | 109.8° | 109.5° |
| C6 | C7 | C8 | 119.1° | 120.0° |
| C6 | C7 | C12 | 124.0° | 120.0° |
| C7 | C8 | C9 | 121.8° | 120.1° |
| C8 | C7 | C12 | 116.8° | 120.0° |
| C7 | C8 | H9 | 119.1° | 119.9° |
| C8 | C9 | C10 | 120.5° | 120.1° |
| C9 | C8 | H9 | 119.1° | 120.0° |
| C8 | C9 | H10 | 119.8° | 120.0° |
| C9 | C10 | C11 | 118.4° | 120.0° |
| C9 | C10 | H11 | 120.8° | 120.0° |
| C10 | C9 | H10 | 119.7° | 120.0° |
| C10 | C11 | F2 | 119.1° | 120.0° |
| C10 | C11 | C12 | 121.9° | 120.0° |
| C11 | C10 | H11 | 120.8° | 120.0° |
| F2 | C11 | C12 | 119.0° | 120.0° |
| C11 | C12 | C7 | 120.7° | 119.9° |
| C11 | C12 | BR | 118.3° | 120.0° |
| C7 | C12 | BR | 121.0° | 120.0° |
| N1 | C13 | C1 | 110.3° | 108.8° |
| N1 | C13 | H13 | 109.3° | 109.6° |
| N1 | C13 | H12 | 109.2° | 109.7° |
| C1 | C13 | H13 | 109.3° | 109.5° |
| C1 | C13 | H12 | 109.3° | 109.7° |
| C13 | C1 | H | 107.2° | 109.3° |
| H7 | C4 | H8 | 109.5° | 109.6° |
| H13 | C13 | H12 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.5° |
| H1 | N | H2 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 179.9° | 180.0° |
| N | C | C1 | C2 | 112.9° | 180.0° |
| N | C | C1 | C13 | 122.5° | 60.1° |
| N | C | C1 | H | 4.1° | 59.9° |
| C | N | H1 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 67.2° | 0.0° |
| O | C | C1 | C13 | 57.5° | 119.9° |
| O | C | C1 | H | 175.9° | 120.0° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C13 | 126.8° | 120.2° |
| C | C1 | C2 | H | 117.1° | 120.1° |
| C | C1 | C2 | C3 | 179.2° | 178.7° |
| C | C1 | C13 | N1 | 179.5° | 174.6° |
| C | C1 | C13 | H | 118.5° | 120.2° |
| C | C1 | C13 | H13 | 59.4° | 65.6° |
| C | C1 | C13 | H12 | 60.4° | 54.7° |
| C | C1 | C2 | H4 | 60.4° | 61.4° |
| C | C1 | C2 | H3 | 58.8° | 58.5° |
| C1 | C | N | H1 | 180.0° | 0.0° |
| C1 | C | N | H2 | 0.1° | 180.0° |
| C1 | C2 | C3 | H4 | 120.4° | 119.8° |
| C1 | C2 | C3 | H3 | 120.4° | 120.2° |
| C1 | C2 | C3 | C4 | 52.5° | 61.1° |
| C2 | C1 | C13 | N1 | 55.1° | 54.5° |
| C2 | C1 | C13 | H | 116.1° | 119.8° |
| C2 | C1 | C13 | H13 | 175.2° | 174.3° |
| C2 | C1 | C13 | H12 | 65.0° | 65.4° |
| C1 | C2 | C3 | H6 | 67.7° | 178.9° |
| C1 | C2 | C3 | H5 | 172.7° | 58.8° |
| C1 | C2 | H4 | H3 | 118.7° | 119.9° |
| C2 | C3 | C4 | H6 | 120.2° | 119.9° |
| C2 | C3 | C4 | H5 | 120.2° | 120.0° |
| C2 | C3 | C4 | N1 | 54.9° | 54.7° |
| C3 | C2 | C1 | C13 | 52.3° | 61.1° |
| C2 | C3 | C4 | H7 | 175.0° | 65.2° |
| C2 | C3 | C4 | H8 | 65.3° | 174.5° |
| C2 | C3 | H6 | H5 | 119.5° | 120.1° |
| C3 | C2 | H4 | H3 | 118.7° | 120.0° |
| C3 | C2 | C1 | H | 63.8° | 58.6° |
| C3 | C4 | N1 | H7 | 120.2° | 119.8° |
| C3 | C4 | N1 | H8 | 120.2° | 119.9° |
| C3 | C4 | N1 | C5 | 120.5° | 126.4° |
| C3 | C4 | N1 | C13 | 60.1° | 54.0° |
| C3 | C4 | H7 | H8 | 119.6° | 120.4° |
| C4 | C3 | H6 | H5 | 119.5° | 120.1° |
| C4 | C3 | C2 | H4 | 172.9° | 58.6° |
| C4 | C3 | C2 | H3 | 67.9° | 178.6° |
| C4 | N1 | C5 | C13 | 179.3° | 179.7° |
| C4 | N1 | C5 | O1 | 178.6° | 176.0° |
| C4 | N1 | C5 | C6 | 0.4° | 4.0° |
| C4 | N1 | C13 | C1 | 60.3° | 54.0° |
| N1 | C4 | H7 | H8 | 119.5° | 120.3° |
| C4 | N1 | C13 | H13 | 179.6° | 173.7° |
| C4 | N1 | C13 | H12 | 59.8° | 66.0° |
| N1 | C4 | C3 | H6 | 65.3° | 174.6° |
| N1 | C4 | C3 | H5 | 175.0° | 65.3° |
| N1 | C5 | O1 | C6 | 179.1° | 180.0° |
| N1 | C5 | C6 | F | 70.9° | 173.4° |
| N1 | C5 | C6 | F1 | 44.4° | 53.4° |
| N1 | C5 | C6 | C7 | 166.8° | 66.7° |
| C5 | N1 | C13 | C1 | 120.3° | 126.4° |
| C5 | N1 | C4 | H7 | 0.4° | 113.8° |
| C5 | N1 | C4 | H8 | 119.3° | 6.5° |
| C5 | N1 | C13 | H13 | 0.2° | 6.6° |
| C5 | N1 | C13 | H12 | 119.5° | 113.7° |
| O1 | C5 | C6 | F | 108.2° | 6.6° |
| O1 | C5 | C6 | F1 | 136.5° | 126.6° |
| O1 | C5 | C6 | C7 | 14.1° | 113.4° |
| O1 | C5 | N1 | C13 | 0.7° | 3.6° |
| C5 | C6 | F | F1 | 118.3° | 120.0° |
| C5 | C6 | F | C7 | 123.0° | 120.0° |
| C5 | C6 | F1 | C7 | 123.5° | 120.0° |
| C5 | C6 | C7 | C8 | 115.5° | 117.5° |
| C5 | C6 | C7 | C12 | 66.8° | 62.2° |
| C6 | C5 | N1 | C13 | 179.7° | 176.3° |
| F | C6 | F1 | C7 | 119.1° | 120.0° |
| F | C6 | C7 | C8 | 5.8° | 122.5° |
| F | C6 | C7 | C12 | 171.8° | 57.8° |
| F1 | C6 | C7 | C8 | 121.8° | 2.5° |
| F1 | C6 | C7 | C12 | 55.8° | 177.7° |
| C6 | C7 | C8 | C12 | 177.8° | 179.7° |
| C6 | C7 | C8 | C9 | 177.6° | 179.9° |
| C6 | C7 | C12 | C11 | 176.8° | 179.9° |
| C6 | C7 | C12 | BR | 5.3° | 0.0° |
| C6 | C7 | C8 | H9 | 2.4° | 0.1° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C8 | C7 | C12 | C11 | 0.9° | 0.2° |
| C8 | C7 | C12 | BR | 177.0° | 179.8° |
| C7 | C8 | C9 | H10 | 179.8° | 179.9° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.3° |
| C9 | C8 | C7 | C12 | 0.2° | 0.2° |
| C8 | C9 | C10 | H11 | 179.8° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C9 | C10 | C11 | F2 | 177.7° | 180.0° |
| C9 | C10 | C11 | C12 | 0.9° | 0.3° |
| C10 | C9 | C8 | H9 | 179.8° | 179.9° |
| C10 | C11 | F2 | C12 | 178.7° | 179.7° |
| C10 | C11 | C12 | C7 | 1.4° | 0.1° |
| C10 | C11 | C12 | BR | 176.6° | 180.0° |
| C11 | C10 | C9 | H10 | 179.8° | 179.8° |
| F2 | C11 | C12 | C7 | 177.3° | 179.8° |
| F2 | C11 | C12 | BR | 4.7° | 0.3° |
| F2 | C11 | C10 | H11 | 2.3° | 0.3° |
| C11 | C12 | C7 | BR | 177.9° | 180.0° |
| C12 | C11 | C10 | H11 | 179.1° | 180.0° |
| C12 | C7 | C8 | H9 | 179.8° | 179.8° |
| N1 | C13 | C1 | H13 | 120.1° | 119.8° |
| N1 | C13 | C1 | H12 | 120.1° | 119.9° |
| C13 | N1 | C4 | H7 | 179.7° | 65.9° |
| C13 | N1 | C4 | H8 | 60.0° | 173.8° |
| N1 | C13 | H13 | H12 | 119.6° | 120.4° |
| N1 | C13 | C1 | H | 61.0° | 65.2° |
| C1 | C13 | H13 | H12 | 119.6° | 120.4° |
| C13 | C1 | C2 | H4 | 172.8° | 58.9° |
| C13 | C1 | C2 | H3 | 68.0° | 178.7° |
| H7 | C4 | C3 | H6 | 54.9° | 54.8° |
| H7 | C4 | C3 | H5 | 64.8° | 174.9° |
| H8 | C4 | C3 | H6 | 174.6° | 65.6° |
| H8 | C4 | C3 | H5 | 54.9° | 54.5° |
| H9 | C8 | C9 | H10 | 0.2° | 0.0° |
| H11 | C10 | C9 | H10 | 0.2° | 0.1° |
| H13 | C13 | C1 | H | 59.1° | 54.6° |
| H12 | C13 | C1 | H | 178.9° | 174.8° |
| H6 | C3 | C2 | H4 | 52.8° | 61.3° |
| H6 | C3 | C2 | H3 | 171.9° | 58.7° |
| H5 | C3 | C2 | H4 | 66.9° | 178.6° |
| H5 | C3 | C2 | H3 | 52.3° | 61.4° |
| H4 | C2 | C1 | H | 56.7° | 178.5° |
| H3 | C2 | C1 | H | 175.8° | 61.6° |
