4BS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | O6 | doub | 1.21Å | 1.22Å | |
| C5 | N7 | sing | 1.35Å | 1.32Å | |
| N7 | C9 | sing | 1.40Å | 1.35Å | |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O15 | sing | 1.36Å | 1.37Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| O15 | C16 | sing | 1.43Å | 1.43Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| N1 | HN1A | sing | 1.01Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 109.2° | 109.5° |
| C2 | N1 | HN1 | 109.5° | 111.0° |
| C2 | N1 | HN1A | 109.5° | 111.0° |
| N1 | C2 | H2 | 109.5° | 109.5° |
| N1 | C2 | H2A | 109.6° | 109.5° |
| C2 | C3 | C4 | 114.0° | 109.5° |
| C3 | C2 | H2 | 109.6° | 109.5° |
| C3 | C2 | H2A | 109.6° | 109.4° |
| C2 | C3 | H3 | 108.0° | 109.5° |
| C2 | C3 | H3A | 107.0° | 109.5° |
| C3 | C4 | C5 | 114.5° | 109.5° |
| C4 | C3 | H3 | 108.0° | 109.5° |
| C4 | C3 | H3A | 106.9° | 109.5° |
| C3 | C4 | H4 | 107.8° | 109.5° |
| C3 | C4 | H4A | 106.6° | 109.4° |
| C4 | C5 | O6 | 122.5° | 120.0° |
| C4 | C5 | N7 | 113.9° | 120.0° |
| C5 | C4 | H4 | 107.8° | 109.5° |
| C5 | C4 | H4A | 106.7° | 109.5° |
| O6 | C5 | N7 | 123.6° | 120.0° |
| C5 | N7 | C9 | 123.3° | 120.0° |
| C5 | N7 | HN7 | 118.3° | 120.0° |
| N7 | C9 | C10 | 124.4° | 120.0° |
| N7 | C9 | C14 | 116.0° | 120.0° |
| C9 | N7 | HN7 | 118.3° | 120.0° |
| C10 | C9 | C14 | 119.6° | 120.0° |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C9 | C10 | H10 | 119.8° | 120.1° |
| C9 | C14 | C13 | 119.9° | 120.0° |
| C9 | C14 | H14 | 120.1° | 120.0° |
| C10 | C11 | C12 | 119.1° | 120.0° |
| C11 | C10 | H10 | 119.9° | 119.9° |
| C10 | C11 | H11 | 120.4° | 120.1° |
| C11 | C12 | C13 | 120.2° | 120.1° |
| C11 | C12 | O15 | 124.6° | 120.0° |
| C12 | C11 | H11 | 120.4° | 120.0° |
| C13 | C12 | O15 | 115.2° | 120.0° |
| C12 | C13 | C14 | 120.9° | 120.0° |
| C12 | C13 | H13 | 119.6° | 120.0° |
| C12 | O15 | C16 | 129.0° | 117.0° |
| C14 | C13 | H13 | 119.6° | 120.0° |
| C13 | C14 | H14 | 120.1° | 120.0° |
| O15 | C16 | C17 | 120.0° | 109.5° |
| O15 | C16 | H16 | 106.1° | 109.5° |
| O15 | C16 | H16A | 103.7° | 109.5° |
| C16 | C17 | C18 | 126.8° | 120.0° |
| C16 | C17 | C22 | 115.5° | 120.0° |
| C17 | C16 | H16 | 106.1° | 109.5° |
| C17 | C16 | H16A | 103.7° | 109.5° |
| C18 | C17 | C22 | 117.7° | 120.0° |
| C17 | C18 | C19 | 120.6° | 120.0° |
| C17 | C18 | H18 | 119.7° | 120.0° |
| C17 | C22 | C21 | 122.5° | 120.0° |
| C17 | C22 | H22 | 118.8° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C19 | C18 | H18 | 119.7° | 120.0° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C19 | C20 | C21 | 119.8° | 120.0° |
| C20 | C19 | H19 | 120.0° | 120.0° |
| C19 | C20 | H20 | 120.1° | 120.0° |
| C20 | C21 | C22 | 119.5° | 120.0° |
| C21 | C20 | H20 | 120.1° | 120.0° |
| C20 | C21 | H21 | 120.2° | 120.0° |
| C22 | C21 | H21 | 120.3° | 120.0° |
| C21 | C22 | H22 | 118.8° | 120.0° |
| HN1 | N1 | HN1A | 109.4° | 111.0° |
| H2 | C2 | H2A | 109.3° | 109.5° |
| H3 | C3 | H3A | 113.1° | 109.4° |
| H4 | C4 | H4A | 113.5° | 109.5° |
| H16 | C16 | H16A | 118.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H2 | 120.0° | 120.0° |
| N1 | C2 | C3 | H2A | 120.1° | 120.0° |
| N1 | C2 | C3 | C4 | 73.6° | 180.0° |
| C2 | N1 | HN1 | HN1A | 120.0° | 123.9° |
| N1 | C2 | H2 | H2A | 120.1° | 120.0° |
| N1 | C2 | C3 | H3 | 46.4° | 60.0° |
| N1 | C2 | C3 | H3A | 168.5° | 60.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 118.0° | 120.0° |
| C2 | C3 | C4 | C5 | 84.1° | 180.0° |
| C3 | C2 | N1 | HN1 | 163.5° | 56.0° |
| C3 | C2 | N1 | HN1A | 76.5° | 180.0° |
| C3 | C2 | H2 | H2A | 120.1° | 120.0° |
| C2 | C3 | H3 | H3A | 118.2° | 120.0° |
| C2 | C3 | C4 | H4 | 155.9° | 60.0° |
| C2 | C3 | C4 | H4A | 33.7° | 60.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 117.7° | 119.9° |
| C3 | C4 | C5 | O6 | 12.0° | 0.0° |
| C3 | C4 | C5 | N7 | 167.6° | 180.0° |
| C4 | C3 | C2 | H2 | 166.5° | 60.0° |
| C4 | C3 | C2 | H2A | 46.5° | 60.0° |
| C4 | C3 | H3 | H3A | 118.1° | 120.0° |
| C3 | C4 | H4 | H4A | 117.9° | 119.9° |
| C4 | C5 | O6 | N7 | 179.5° | 180.0° |
| C4 | C5 | N7 | C9 | 179.6° | 175.4° |
| C5 | C4 | C3 | H3 | 35.9° | 60.0° |
| C5 | C4 | C3 | H3A | 157.9° | 60.0° |
| C5 | C4 | H4 | H4A | 118.0° | 120.1° |
| C4 | C5 | N7 | HN7 | 0.4° | 4.6° |
| O6 | C5 | N7 | C9 | 0.1° | 4.7° |
| O6 | C5 | C4 | H4 | 132.0° | 120.0° |
| O6 | C5 | C4 | H4A | 105.7° | 119.9° |
| O6 | C5 | N7 | HN7 | 180.0° | 175.4° |
| C5 | N7 | C9 | HN7 | 180.0° | 179.9° |
| C5 | N7 | C9 | C10 | 14.4° | 35.1° |
| C5 | N7 | C9 | C14 | 163.4° | 145.2° |
| N7 | C5 | C4 | H4 | 47.6° | 60.0° |
| N7 | C5 | C4 | H4A | 74.7° | 60.1° |
| N7 | C9 | C10 | C14 | 177.7° | 179.7° |
| N7 | C9 | C10 | C11 | 176.1° | 180.0° |
| N7 | C9 | C14 | C13 | 176.0° | 179.7° |
| N7 | C9 | C10 | H10 | 4.0° | 0.1° |
| N7 | C9 | C14 | H14 | 4.0° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.5° | 0.0° |
| C10 | C9 | C14 | C13 | 1.9° | 0.6° |
| C10 | C9 | N7 | HN7 | 165.6° | 144.9° |
| C9 | C10 | C11 | H11 | 178.5° | 180.0° |
| C10 | C9 | C14 | H14 | 178.1° | 179.8° |
| C14 | C9 | C10 | C11 | 1.6° | 0.3° |
| C9 | C14 | C13 | C12 | 2.2° | 0.6° |
| C9 | C14 | C13 | H14 | 180.0° | 179.7° |
| C14 | C9 | N7 | HN7 | 16.6° | 34.8° |
| C14 | C9 | C10 | H10 | 178.3° | 179.8° |
| C9 | C14 | C13 | H13 | 177.8° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.7° | 0.1° |
| C10 | C11 | C12 | O15 | 179.2° | 180.0° |
| C11 | C12 | C13 | O15 | 179.1° | 179.9° |
| C11 | C12 | C13 | C14 | 2.1° | 0.4° |
| C11 | C12 | O15 | C16 | 2.7° | 180.0° |
| C12 | C11 | C10 | H10 | 178.5° | 180.0° |
| C11 | C12 | C13 | H13 | 177.9° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C13 | C12 | O15 | C16 | 176.4° | 0.1° |
| C13 | C12 | C11 | H11 | 178.3° | 179.9° |
| C12 | C13 | C14 | H14 | 177.8° | 179.7° |
| O15 | C12 | C13 | C14 | 178.8° | 179.7° |
| C12 | O15 | C16 | C17 | 82.1° | 180.0° |
| O15 | C12 | C11 | H11 | 0.8° | 0.0° |
| O15 | C12 | C13 | H13 | 1.2° | 0.1° |
| C12 | O15 | C16 | H16 | 157.9° | 59.9° |
| C12 | O15 | C16 | H16A | 32.8° | 60.1° |
| O15 | C16 | C17 | H16 | 120.0° | 120.1° |
| O15 | C16 | C17 | H16A | 114.9° | 120.0° |
| O15 | C16 | C17 | C18 | 18.9° | 90.1° |
| O15 | C16 | C17 | C22 | 162.2° | 90.3° |
| O15 | C16 | H16 | H16A | 115.7° | 120.0° |
| C16 | C17 | C18 | C22 | 178.9° | 179.6° |
| C16 | C17 | C18 | C19 | 179.1° | 180.0° |
| C16 | C17 | C22 | C21 | 178.7° | 179.8° |
| C17 | C16 | H16 | H16A | 115.7° | 120.0° |
| C16 | C17 | C18 | H18 | 0.9° | 0.2° |
| C16 | C17 | C22 | H22 | 1.3° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C17 | C18 | C19 | C20 | 0.5° | 0.1° |
| C18 | C17 | C22 | C21 | 0.3° | 0.5° |
| C18 | C17 | C16 | H16 | 101.1° | 30.0° |
| C18 | C17 | C16 | H16A | 133.8° | 149.9° |
| C17 | C18 | C19 | H19 | 179.5° | 179.9° |
| C18 | C17 | C22 | H22 | 179.7° | 179.7° |
| C22 | C17 | C18 | C19 | 0.2° | 0.4° |
| C17 | C22 | C21 | C20 | 0.6° | 0.4° |
| C17 | C22 | C21 | H22 | 180.0° | 179.8° |
| C22 | C17 | C16 | H16 | 77.8° | 149.7° |
| C22 | C17 | C16 | H16A | 47.3° | 29.7° |
| C22 | C17 | C18 | H18 | 179.7° | 179.8° |
| C17 | C22 | C21 | H21 | 179.4° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.1° |
| C20 | C19 | C18 | H18 | 179.5° | 179.9° |
| C19 | C20 | C21 | H21 | 179.7° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C21 | C20 | C19 | H19 | 179.8° | 179.9° |
| C20 | C21 | C22 | H22 | 179.4° | 179.8° |
| C22 | C21 | C20 | H20 | 179.7° | 179.9° |
| HN1 | N1 | C2 | H2 | 76.5° | 176.0° |
| HN1 | N1 | C2 | H2A | 43.4° | 64.0° |
| HN1A | N1 | C2 | H2 | 43.5° | 60.0° |
| HN1A | N1 | C2 | H2A | 163.4° | 60.0° |
| H2 | C2 | C3 | H3 | 73.5° | 180.0° |
| H2 | C2 | C3 | H3A | 48.5° | 60.0° |
| H2A | C2 | C3 | H3 | 166.5° | 60.0° |
| H2A | C2 | C3 | H3A | 71.5° | 180.0° |
| H3 | C3 | C4 | H4 | 84.0° | 180.0° |
| H3 | C3 | C4 | H4A | 153.7° | 60.0° |
| H3A | C3 | C4 | H4 | 37.9° | 60.1° |
| H3A | C3 | C4 | H4A | 84.3° | 179.9° |
| H10 | C10 | C11 | H11 | 1.5° | 0.0° |
| H13 | C13 | C14 | H14 | 2.2° | 0.0° |
| H18 | C18 | C19 | H19 | 0.5° | 0.1° |
| H19 | C19 | C20 | H20 | 0.2° | 0.0° |
| H20 | C20 | C21 | H21 | 0.3° | 0.1° |
| H21 | C21 | C22 | H22 | 0.6° | 0.1° |
