BRL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.79Å | 1.73Å | |
| S1 | C5 | sing | 1.84Å | 1.78Å | |
| O2 | C2 | doub | 1.22Å | 1.24Å | |
| O4 | C4 | doub | 1.21Å | 1.23Å | |
| O13 | C10 | sing | 1.36Å | 1.41Å | |
| O13 | C14 | sing | 1.43Å | 1.49Å | |
| N3 | C2 | sing | 1.35Å | 1.31Å | |
| N3 | C4 | sing | 1.32Å | 1.32Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| N16 | C15 | sing | 1.47Å | 1.53Å | |
| N16 | C16 | sing | 1.46Å | 1.53Å | |
| N16 | C17 | sing | 1.39Å | 1.59Å | |
| N18 | C17 | doub | 1.32Å | 1.40Å | Aromatic |
| N18 | C19 | sing | 1.32Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.52Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.59Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.51Å | 1.55Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | doub | 1.38Å | 1.45Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.45Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.43Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.39Å | 1.44Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.39Å | 1.47Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.44Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å | |
| C17 | C22 | sing | 1.39Å | 1.47Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.45Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | sing | 1.39Å | 1.44Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.44Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 89.5° | 97.6° |
| S1 | C2 | O2 | 122.6° | 128.1° |
| S1 | C2 | N3 | 115.8° | 103.8° |
| S1 | C5 | C4 | 105.3° | 99.9° |
| S1 | C5 | C6 | 115.4° | 111.3° |
| S1 | C5 | H5 | 113.7° | 111.3° |
| O2 | C2 | N3 | 121.6° | 128.0° |
| O4 | C4 | N3 | 122.2° | 122.3° |
| O4 | C4 | C5 | 122.9° | 122.4° |
| C10 | O13 | C14 | 129.7° | 106.8° |
| O13 | C10 | C9 | 110.1° | 120.0° |
| O13 | C10 | C11 | 131.4° | 120.1° |
| O13 | C14 | C15 | 109.4° | 109.5° |
| O13 | C14 | H141 | 112.2° | 109.5° |
| O13 | C14 | H142 | 112.2° | 109.5° |
| C2 | N3 | C4 | 112.6° | 123.3° |
| C2 | N3 | HN3 | 123.3° | 118.3° |
| C4 | N3 | HN3 | 124.0° | 118.4° |
| N3 | C4 | C5 | 114.8° | 115.3° |
| C15 | N16 | C16 | 107.6° | 119.9° |
| C15 | N16 | C17 | 127.3° | 120.0° |
| N16 | C15 | C14 | 120.8° | 109.5° |
| N16 | C15 | H151 | 108.1° | 109.5° |
| N16 | C15 | H152 | 108.2° | 109.5° |
| C16 | N16 | C17 | 124.9° | 120.1° |
| N16 | C16 | H161 | 107.6° | 109.5° |
| N16 | C16 | H162 | 113.0° | 109.4° |
| N16 | C16 | H163 | 112.9° | 109.4° |
| N16 | C17 | N18 | 121.7° | 119.7° |
| N16 | C17 | C22 | 121.8° | 119.7° |
| C17 | N18 | C19 | 124.5° | 121.6° |
| N18 | C17 | C22 | 116.5° | 120.6° |
| N18 | C19 | C20 | 120.4° | 120.9° |
| N18 | C19 | H19 | 116.8° | 119.6° |
| C4 | C5 | C6 | 120.9° | 111.4° |
| C4 | C5 | H5 | 106.8° | 111.3° |
| C6 | C5 | H5 | 94.3° | 111.1° |
| C5 | C6 | C7 | 117.8° | 109.5° |
| C5 | C6 | H61 | 109.2° | 109.4° |
| C5 | C6 | H62 | 109.2° | 109.4° |
| C7 | C6 | H61 | 109.2° | 109.5° |
| C7 | C6 | H62 | 109.2° | 109.5° |
| C6 | C7 | C8 | 121.7° | 120.0° |
| C6 | C7 | C12 | 118.8° | 119.9° |
| H61 | C6 | H62 | 100.9° | 109.5° |
| C8 | C7 | C12 | 119.5° | 120.2° |
| C7 | C8 | C9 | 120.3° | 120.0° |
| C7 | C8 | H8 | 120.8° | 119.9° |
| C7 | C12 | C11 | 119.8° | 120.0° |
| C7 | C12 | H12 | 120.5° | 120.0° |
| C9 | C8 | H8 | 118.9° | 120.0° |
| C8 | C9 | C10 | 121.2° | 120.0° |
| C8 | C9 | H9 | 119.1° | 120.0° |
| C10 | C9 | H9 | 119.7° | 120.0° |
| C9 | C10 | C11 | 118.5° | 119.9° |
| C10 | C11 | C12 | 120.6° | 120.0° |
| C10 | C11 | H11 | 120.8° | 120.0° |
| C12 | C11 | H11 | 118.5° | 120.0° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C15 | C14 | H141 | 112.2° | 109.4° |
| C15 | C14 | H142 | 112.2° | 109.5° |
| C14 | C15 | H151 | 108.2° | 109.4° |
| C14 | C15 | H152 | 108.2° | 109.5° |
| H141 | C14 | H142 | 98.2° | 109.4° |
| H151 | C15 | H152 | 101.7° | 109.5° |
| H161 | C16 | H162 | 113.0° | 109.5° |
| H161 | C16 | H163 | 112.9° | 109.5° |
| H162 | C16 | H163 | 97.5° | 109.5° |
| C17 | C22 | C21 | 120.9° | 119.1° |
| C17 | C22 | H22 | 120.8° | 120.5° |
| C20 | C19 | H19 | 122.8° | 119.5° |
| C19 | C20 | C21 | 118.9° | 119.3° |
| C19 | C20 | H20 | 120.8° | 120.3° |
| C21 | C20 | H20 | 120.2° | 120.4° |
| C20 | C21 | C22 | 118.9° | 118.5° |
| C20 | C21 | H21 | 120.7° | 120.7° |
| C22 | C21 | H21 | 120.5° | 120.8° |
| C21 | C22 | H22 | 118.3° | 120.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | O2 | N3 | 176.1° | 179.9° |
| S1 | C2 | N3 | C4 | 15.6° | 0.0° |
| S1 | C2 | N3 | HN3 | 164.4° | 180.0° |
| C2 | S1 | C5 | C4 | 7.5° | 0.1° |
| C2 | S1 | C5 | C6 | 128.5° | 117.7° |
| C2 | S1 | C5 | H5 | 124.1° | 117.8° |
| C5 | S1 | C2 | O2 | 162.6° | 179.9° |
| S1 | C5 | C4 | O4 | 174.9° | 180.0° |
| C5 | S1 | C2 | N3 | 13.7° | 0.0° |
| S1 | C5 | C4 | N3 | 1.0° | 0.1° |
| S1 | C5 | C4 | C6 | 133.0° | 117.7° |
| S1 | C5 | C4 | H5 | 121.2° | 117.7° |
| S1 | C5 | C6 | H5 | 118.8° | 124.6° |
| S1 | C5 | C6 | C7 | 64.7° | 65.4° |
| S1 | C5 | C6 | H61 | 60.6° | 174.6° |
| S1 | C5 | C6 | H62 | 170.0° | 54.6° |
| O2 | C2 | N3 | C4 | 160.7° | 179.9° |
| O2 | C2 | N3 | HN3 | 19.3° | 0.1° |
| O4 | C4 | N3 | C2 | 175.2° | 180.0° |
| O4 | C4 | N3 | C5 | 175.9° | 179.9° |
| O4 | C4 | N3 | HN3 | 4.8° | 0.0° |
| O4 | C4 | C5 | C6 | 52.1° | 62.3° |
| O4 | C4 | C5 | H5 | 53.7° | 62.4° |
| O13 | C10 | C9 | C8 | 178.9° | 180.0° |
| O13 | C10 | C9 | C11 | 178.6° | 179.7° |
| O13 | C10 | C9 | H9 | 1.1° | 0.1° |
| O13 | C10 | C11 | C12 | 179.6° | 179.8° |
| O13 | C10 | C11 | H11 | 0.4° | 0.2° |
| C10 | O13 | C14 | C15 | 170.6° | 180.0° |
| C10 | O13 | C14 | H141 | 45.4° | 60.0° |
| C10 | O13 | C14 | H142 | 64.1° | 60.0° |
| O13 | C14 | C15 | N16 | 45.0° | 60.0° |
| C14 | O13 | C10 | C9 | 173.5° | 180.0° |
| C14 | O13 | C10 | C11 | 8.1° | 0.3° |
| O13 | C14 | C15 | H141 | 125.3° | 120.0° |
| O13 | C14 | C15 | H142 | 125.2° | 120.0° |
| O13 | C14 | H141 | H142 | 118.2° | 120.0° |
| O13 | C14 | C15 | H151 | 80.3° | 60.0° |
| O13 | C14 | C15 | H152 | 170.3° | 180.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 8.9° | 0.1° |
| N3 | C4 | C5 | C6 | 132.0° | 117.6° |
| N3 | C4 | C5 | H5 | 122.2° | 117.7° |
| HN3 | N3 | C4 | C5 | 171.1° | 179.9° |
| C15 | N16 | C16 | C17 | 174.9° | 180.0° |
| C15 | N16 | C17 | N18 | 170.2° | 0.3° |
| N16 | C15 | C14 | H151 | 125.3° | 120.0° |
| N16 | C15 | C14 | H152 | 125.3° | 120.0° |
| N16 | C15 | C14 | H141 | 80.3° | 180.0° |
| N16 | C15 | C14 | H142 | 170.2° | 60.0° |
| N16 | C15 | H151 | H152 | 113.8° | 120.0° |
| C15 | N16 | C16 | H161 | 179.9° | 0.0° |
| C15 | N16 | C16 | H162 | 54.7° | 120.0° |
| C15 | N16 | C16 | H163 | 54.7° | 120.0° |
| C15 | N16 | C17 | C22 | 10.3° | 180.0° |
| C16 | N16 | C17 | N18 | 15.9° | 179.7° |
| C16 | N16 | C15 | C14 | 114.0° | 90.0° |
| C16 | N16 | C15 | H151 | 11.3° | 150.0° |
| C16 | N16 | C15 | H152 | 120.7° | 30.0° |
| N16 | C16 | H161 | H162 | 125.3° | 120.0° |
| N16 | C16 | H161 | H163 | 125.2° | 120.0° |
| N16 | C16 | H162 | H163 | 118.8° | 119.9° |
| C16 | N16 | C17 | C22 | 163.6° | 0.0° |
| N16 | C17 | N18 | C22 | 179.5° | 179.7° |
| N16 | C17 | N18 | C19 | 178.7° | 179.7° |
| C17 | N16 | C15 | C14 | 71.2° | 90.0° |
| C17 | N16 | C15 | H151 | 163.5° | 29.9° |
| C17 | N16 | C15 | H152 | 54.1° | 150.0° |
| C17 | N16 | C16 | H161 | 5.1° | 180.0° |
| C17 | N16 | C16 | H162 | 120.2° | 60.0° |
| C17 | N16 | C16 | H163 | 130.3° | 60.0° |
| N16 | C17 | C22 | C21 | 178.2° | 180.0° |
| N16 | C17 | C22 | H22 | 1.8° | 0.0° |
| C17 | N18 | C19 | C20 | 0.1° | 0.6° |
| C17 | N18 | C19 | H19 | 179.9° | 179.7° |
| N18 | C17 | C22 | C21 | 1.3° | 0.3° |
| N18 | C17 | C22 | H22 | 178.6° | 179.7° |
| C19 | N18 | C17 | C22 | 0.8° | 0.6° |
| N18 | C19 | C20 | H19 | 180.0° | 179.7° |
| N18 | C19 | C20 | C21 | 0.5° | 0.3° |
| N18 | C19 | C20 | H20 | 179.5° | 179.7° |
| C4 | C5 | C6 | H5 | 112.5° | 124.8° |
| C4 | C5 | C6 | C7 | 166.6° | 176.0° |
| C4 | C5 | C6 | H61 | 68.1° | 64.0° |
| C4 | C5 | C6 | H62 | 41.3° | 56.0° |
| C5 | C6 | C7 | H61 | 125.3° | 120.0° |
| C5 | C6 | C7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 114.9° | 119.9° |
| C5 | C6 | C7 | C8 | 75.6° | 90.0° |
| C5 | C6 | C7 | C12 | 102.9° | 90.0° |
| H5 | C5 | C6 | C7 | 54.1° | 59.3° |
| H5 | C5 | C6 | H61 | 179.4° | 60.8° |
| H5 | C5 | C6 | H62 | 71.2° | 179.3° |
| C7 | C6 | H61 | H62 | 115.0° | 120.0° |
| C6 | C7 | C8 | C12 | 178.4° | 179.9° |
| C6 | C7 | C8 | C9 | 176.2° | 180.0° |
| C6 | C7 | C8 | H8 | 3.8° | 0.0° |
| C6 | C7 | C12 | C11 | 177.4° | 179.8° |
| C6 | C7 | C12 | H12 | 2.7° | 0.1° |
| H61 | C6 | C7 | C8 | 159.1° | 150.0° |
| H61 | C6 | C7 | C12 | 22.4° | 30.0° |
| H62 | C6 | C7 | C8 | 49.7° | 29.9° |
| H62 | C6 | C7 | C12 | 131.9° | 150.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.5° | 0.1° |
| C7 | C8 | C9 | H9 | 178.6° | 180.0° |
| C8 | C7 | C12 | C11 | 1.1° | 0.3° |
| C8 | C7 | C12 | H12 | 178.9° | 180.0° |
| C12 | C7 | C8 | C9 | 2.2° | 0.1° |
| C12 | C7 | C8 | H8 | 177.8° | 180.0° |
| C7 | C12 | C11 | C10 | 0.7° | 0.5° |
| C7 | C12 | C11 | H12 | 180.0° | 179.7° |
| C7 | C12 | C11 | H11 | 179.3° | 179.9° |
| C8 | C9 | C10 | H9 | 179.9° | 179.8° |
| C8 | C9 | C10 | C11 | 0.3° | 0.4° |
| H8 | C8 | C9 | C10 | 178.5° | 179.9° |
| H8 | C8 | C9 | H9 | 1.5° | 0.1° |
| C9 | C10 | C11 | C12 | 1.4° | 0.6° |
| C9 | C10 | C11 | H11 | 178.6° | 179.9° |
| H9 | C9 | C10 | C11 | 179.7° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 179.5° |
| C10 | C11 | C12 | H12 | 179.4° | 179.8° |
| H11 | C11 | C12 | H12 | 0.7° | 0.3° |
| C15 | C14 | H141 | H142 | 118.2° | 120.0° |
| C14 | C15 | H151 | H152 | 113.8° | 120.0° |
| H141 | C14 | C15 | H151 | 154.5° | 60.1° |
| H141 | C14 | C15 | H152 | 45.0° | 60.0° |
| H142 | C14 | C15 | H151 | 45.0° | 180.0° |
| H142 | C14 | C15 | H152 | 64.5° | 60.0° |
| H161 | C16 | H162 | H163 | 118.8° | 120.0° |
| C17 | C22 | C21 | C20 | 0.9° | 0.0° |
| C17 | C22 | C21 | H22 | 180.0° | 180.0° |
| C17 | C22 | C21 | H21 | 179.0° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| H19 | C19 | C20 | C21 | 179.5° | 180.0° |
| H19 | C19 | C20 | H20 | 0.5° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | H22 | 179.0° | 180.0° |
| H20 | C20 | C21 | C22 | 180.0° | 180.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.0° |
| H21 | C21 | C22 | H22 | 1.0° | 0.0° |
