BRS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | O2 | doub | 1.22Å | 1.24Å | |
| N1 | O3 | sing | 1.22Å | 1.24Å | |
| N1 | C12 | sing | 1.48Å | 1.57Å | |
| N4 | O5 | sing | 1.22Å | 1.24Å | |
| N4 | O6 | doub | 1.22Å | 1.24Å | |
| N4 | C8 | sing | 1.48Å | 1.52Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C7 | HC7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | HC9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C10 | C21 | sing | 1.51Å | 1.54Å | |
| C11 | C12 | doub | 1.39Å | 1.46Å | Aromatic |
| C11 | O13 | sing | 1.36Å | 1.41Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | HC14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C15 | C21 | sing | 1.51Å | 1.58Å | |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | HC16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | HC17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | CL20 | sing | 1.74Å | 1.77Å | |
| C19 | HC19 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C21 | HC21 | sing | 1.09Å | 1.11Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C22 | H223 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | N1 | O3 | 115.3° | 120.0° |
| O2 | N1 | C12 | 123.6° | 120.0° |
| O3 | N1 | C12 | 121.1° | 120.0° |
| N1 | C12 | C7 | 117.8° | 120.0° |
| N1 | C12 | C11 | 123.6° | 120.1° |
| O5 | N4 | O6 | 117.8° | 120.0° |
| O5 | N4 | C8 | 120.8° | 120.0° |
| O6 | N4 | C8 | 121.4° | 120.1° |
| N4 | C8 | C7 | 121.0° | 119.9° |
| N4 | C8 | C9 | 119.3° | 120.0° |
| C8 | C7 | C12 | 121.6° | 120.1° |
| C8 | C7 | HC7 | 118.2° | 120.0° |
| C7 | C8 | C9 | 119.7° | 120.1° |
| C12 | C7 | HC7 | 120.2° | 120.0° |
| C7 | C12 | C11 | 118.5° | 119.9° |
| C8 | C9 | C10 | 121.7° | 120.1° |
| C8 | C9 | HC9 | 118.4° | 120.0° |
| C10 | C9 | HC9 | 119.9° | 120.0° |
| C9 | C10 | C11 | 120.0° | 119.9° |
| C9 | C10 | C21 | 117.9° | 120.0° |
| C11 | C10 | C21 | 122.1° | 120.1° |
| C10 | C11 | C12 | 118.5° | 119.9° |
| C10 | C11 | O13 | 119.9° | 120.0° |
| C10 | C21 | C15 | 109.3° | 109.4° |
| C10 | C21 | C22 | 108.4° | 109.5° |
| C10 | C21 | HC21 | 111.3° | 109.5° |
| C12 | C11 | O13 | 121.6° | 120.0° |
| C11 | O13 | HO13 | 119.9° | 106.8° |
| C15 | C14 | C19 | 121.1° | 120.0° |
| C15 | C14 | HC14 | 119.9° | 120.0° |
| C14 | C15 | C16 | 118.4° | 120.1° |
| C14 | C15 | C21 | 119.0° | 120.0° |
| C19 | C14 | HC14 | 119.0° | 120.0° |
| C14 | C19 | C18 | 120.0° | 120.0° |
| C14 | C19 | HC19 | 119.6° | 120.0° |
| C16 | C15 | C21 | 122.6° | 120.0° |
| C15 | C16 | C17 | 120.5° | 120.0° |
| C15 | C16 | HC16 | 120.4° | 120.0° |
| C15 | C21 | C22 | 112.4° | 109.5° |
| C15 | C21 | HC21 | 107.3° | 109.4° |
| C17 | C16 | HC16 | 119.1° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C17 | HC17 | 120.2° | 120.0° |
| C18 | C17 | HC17 | 119.9° | 120.0° |
| C17 | C18 | C19 | 120.1° | 119.9° |
| C17 | C18 | CL20 | 119.4° | 120.0° |
| C19 | C18 | CL20 | 120.5° | 120.0° |
| C18 | C19 | HC19 | 120.4° | 120.0° |
| C22 | C21 | HC21 | 108.1° | 109.5° |
| C21 | C22 | H221 | 112.6° | 109.5° |
| C21 | C22 | H222 | 108.4° | 109.5° |
| C21 | C22 | H223 | 112.6° | 109.5° |
| H221 | C22 | H222 | 112.6° | 109.5° |
| H221 | C22 | H223 | 97.8° | 109.4° |
| H222 | C22 | H223 | 112.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | N1 | O3 | C12 | 179.7° | 179.9° |
| O2 | N1 | C12 | C7 | 179.8° | 180.0° |
| O2 | N1 | C12 | C11 | 1.1° | 0.3° |
| O3 | N1 | C12 | C7 | 0.6° | 0.1° |
| O3 | N1 | C12 | C11 | 179.2° | 179.8° |
| N1 | C12 | C7 | C8 | 179.6° | 180.0° |
| N1 | C12 | C7 | C11 | 178.7° | 179.7° |
| N1 | C12 | C7 | HC7 | 0.4° | 0.1° |
| N1 | C12 | C11 | C10 | 179.5° | 179.7° |
| N1 | C12 | C11 | O13 | 1.2° | 0.3° |
| O5 | N4 | O6 | C8 | 180.0° | 180.0° |
| O5 | N4 | C8 | C7 | 179.5° | 180.0° |
| O5 | N4 | C8 | C9 | 0.5° | 0.0° |
| O6 | N4 | C8 | C7 | 0.5° | 0.0° |
| O6 | N4 | C8 | C9 | 179.6° | 180.0° |
| N4 | C8 | C7 | C9 | 180.0° | 180.0° |
| N4 | C8 | C7 | C12 | 179.4° | 180.0° |
| N4 | C8 | C7 | HC7 | 0.6° | 0.1° |
| N4 | C8 | C9 | C10 | 179.7° | 180.0° |
| N4 | C8 | C9 | HC9 | 0.3° | 0.0° |
| C8 | C7 | C12 | HC7 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C7 | C8 | C9 | HC9 | 179.7° | 180.0° |
| C8 | C7 | C12 | C11 | 0.8° | 0.3° |
| C12 | C7 | C8 | C9 | 0.5° | 0.0° |
| C7 | C12 | C11 | C10 | 0.8° | 0.6° |
| C7 | C12 | C11 | O13 | 179.8° | 180.0° |
| HC7 | C7 | C8 | C9 | 179.4° | 180.0° |
| HC7 | C7 | C12 | C11 | 179.2° | 179.8° |
| C8 | C9 | C10 | HC9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.2° |
| C8 | C9 | C10 | C21 | 179.4° | 180.0° |
| C9 | C10 | C11 | C21 | 179.1° | 179.8° |
| C9 | C10 | C11 | C12 | 0.6° | 0.5° |
| C9 | C10 | C11 | O13 | 179.9° | 180.0° |
| C9 | C10 | C21 | C15 | 57.9° | 66.3° |
| C9 | C10 | C21 | C22 | 64.9° | 53.7° |
| C9 | C10 | C21 | HC21 | 176.3° | 173.7° |
| HC9 | C9 | C10 | C11 | 179.7° | 179.8° |
| HC9 | C9 | C10 | C21 | 0.6° | 0.0° |
| C10 | C11 | C12 | O13 | 179.3° | 179.5° |
| C10 | C11 | O13 | HO13 | 180.0° | 90.5° |
| C11 | C10 | C21 | C15 | 121.1° | 113.5° |
| C11 | C10 | C21 | C22 | 116.0° | 126.5° |
| C11 | C10 | C21 | HC21 | 2.8° | 6.5° |
| C21 | C10 | C11 | C12 | 179.7° | 179.7° |
| C21 | C10 | C11 | O13 | 1.0° | 0.2° |
| C10 | C21 | C15 | C14 | 60.0° | 111.6° |
| C10 | C21 | C15 | C16 | 120.1° | 68.2° |
| C10 | C21 | C15 | C22 | 120.5° | 120.1° |
| C10 | C21 | C15 | HC21 | 120.8° | 119.9° |
| C10 | C21 | C22 | HC21 | 120.8° | 120.0° |
| C10 | C21 | C22 | H221 | 54.7° | 180.0° |
| C10 | C21 | C22 | H222 | 180.0° | 60.0° |
| C10 | C21 | C22 | H223 | 54.7° | 60.0° |
| C12 | C11 | O13 | HO13 | 0.7° | 90.1° |
| C15 | C14 | C19 | HC14 | 180.0° | 180.0° |
| C14 | C15 | C16 | C21 | 179.9° | 179.8° |
| C14 | C15 | C16 | C17 | 0.0° | 0.4° |
| C14 | C15 | C16 | HC16 | 180.0° | 180.0° |
| C15 | C14 | C19 | C18 | 0.0° | 0.0° |
| C15 | C14 | C19 | HC19 | 180.0° | 180.0° |
| C14 | C15 | C21 | C22 | 179.5° | 128.4° |
| C14 | C15 | C21 | HC21 | 60.8° | 8.4° |
| C19 | C14 | C15 | C16 | 0.0° | 0.2° |
| C19 | C14 | C15 | C21 | 179.9° | 180.0° |
| C14 | C19 | C18 | C17 | 0.0° | 0.0° |
| C14 | C19 | C18 | HC19 | 180.0° | 180.0° |
| C14 | C19 | C18 | CL20 | 180.0° | 180.0° |
| HC14 | C14 | C15 | C16 | 180.0° | 179.8° |
| HC14 | C14 | C15 | C21 | 0.1° | 0.0° |
| HC14 | C14 | C19 | C18 | 180.0° | 180.0° |
| HC14 | C14 | C19 | HC19 | 0.0° | 0.0° |
| C15 | C16 | C17 | HC16 | 180.0° | 179.6° |
| C15 | C16 | C17 | C18 | 0.0° | 0.4° |
| C15 | C16 | C17 | HC17 | 180.0° | 179.8° |
| C16 | C15 | C21 | C22 | 0.4° | 51.8° |
| C16 | C15 | C21 | HC21 | 119.1° | 171.8° |
| C21 | C15 | C16 | C17 | 179.9° | 179.8° |
| C21 | C15 | C16 | HC16 | 0.0° | 0.2° |
| C15 | C21 | C22 | HC21 | 118.3° | 120.0° |
| C15 | C21 | C22 | H221 | 175.7° | 60.0° |
| C15 | C21 | C22 | H222 | 59.0° | 60.0° |
| C15 | C21 | C22 | H223 | 66.2° | 180.0° |
| C16 | C17 | C18 | HC17 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 0.0° | 0.2° |
| C16 | C17 | C18 | CL20 | 180.0° | 179.7° |
| HC16 | C16 | C17 | C18 | 180.0° | 180.0° |
| HC16 | C16 | C17 | HC17 | 0.0° | 0.2° |
| C17 | C18 | C19 | CL20 | 180.0° | 179.9° |
| C17 | C18 | C19 | HC19 | 180.0° | 180.0° |
| HC17 | C17 | C18 | C19 | 180.0° | 180.0° |
| HC17 | C17 | C18 | CL20 | 0.0° | 0.1° |
| CL20 | C18 | C19 | HC19 | 0.0° | 0.1° |
| C21 | C22 | H221 | H222 | 123.0° | 120.0° |
| C21 | C22 | H221 | H223 | 118.5° | 120.0° |
| C21 | C22 | H222 | H223 | 125.3° | 120.0° |
| HC21 | C21 | C22 | H221 | 66.1° | 60.0° |
| HC21 | C21 | C22 | H222 | 59.2° | 180.0° |
| HC21 | C21 | C22 | H223 | 175.5° | 60.0° |
| H221 | C22 | H222 | H223 | 109.5° | 119.9° |
