4BC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C12 | O17 | sing | 1.36Å | 1.37Å | |
| C12 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| O17 | C19 | sing | 1.44Å | 1.37Å | |
| C19 | O18 | sing | 1.44Å | 1.37Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| O18 | C16 | sing | 1.36Å | 1.37Å | |
| C16 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C20 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C8 | C4 | sing | 1.48Å | 1.39Å | Aromatic |
| C4 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C2 | sing | 1.42Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.47Å | 1.53Å | |
| C1 | N5 | sing | 1.37Å | 1.33Å | Aromatic |
| C7 | O21 | sing | 1.35Å | 1.23Å | |
| C7 | O23 | doub | 1.22Å | 1.23Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| N5 | N3 | sing | 1.28Å | 1.24Å | Aromatic |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| C2 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| C2 | C6 | sing | 1.48Å | 1.39Å | Aromatic |
| C6 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C14 | C26 | sing | 1.51Å | 1.53Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | H261 | sing | 1.09Å | 1.12Å | |
| C26 | H262 | sing | 1.09Å | 1.12Å | |
| C27 | H271 | sing | 1.09Å | 1.12Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å | |
| C27 | H273 | sing | 1.09Å | 1.12Å | |
| C13 | O25 | sing | 1.36Å | 1.36Å | |
| C13 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| C11 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C9 | O24 | sing | 1.36Å | 1.36Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C15 | C8 | 118.9° | 119.9° |
| C12 | C15 | H15 | 120.5° | 120.0° |
| C15 | C12 | O17 | 131.3° | 131.5° |
| C15 | C12 | C16 | 120.5° | 119.9° |
| C8 | C15 | H15 | 120.6° | 120.1° |
| C15 | C8 | C20 | 120.3° | 119.9° |
| C15 | C8 | C4 | 118.8° | 120.1° |
| O17 | C12 | C16 | 108.2° | 108.6° |
| C12 | O17 | C19 | 107.1° | 105.5° |
| C12 | C16 | O18 | 108.0° | 108.6° |
| C12 | C16 | C22 | 120.9° | 120.1° |
| O17 | C19 | O18 | 109.5° | 103.7° |
| O17 | C19 | H191 | 112.2° | 110.5° |
| O17 | C19 | H192 | 112.2° | 110.6° |
| O18 | C19 | H191 | 112.2° | 110.6° |
| O18 | C19 | H192 | 112.2° | 110.6° |
| C19 | O18 | C16 | 107.2° | 105.5° |
| H191 | C19 | H192 | 98.2° | 110.7° |
| O18 | C16 | C22 | 131.1° | 131.3° |
| C16 | C22 | C20 | 118.3° | 120.2° |
| C16 | C22 | H22 | 120.8° | 119.9° |
| C20 | C22 | H22 | 120.9° | 119.9° |
| C22 | C20 | C8 | 121.1° | 120.0° |
| C22 | C20 | H20 | 119.4° | 119.9° |
| C8 | C20 | H20 | 119.5° | 120.1° |
| C20 | C8 | C4 | 120.9° | 120.0° |
| C8 | C4 | C1 | 128.6° | 127.6° |
| C8 | C4 | C2 | 127.3° | 127.6° |
| C1 | C4 | C2 | 104.0° | 104.9° |
| C4 | C1 | C7 | 128.4° | 126.9° |
| C4 | C1 | N5 | 107.8° | 106.3° |
| C4 | C2 | N3 | 106.3° | 107.6° |
| C4 | C2 | C6 | 124.6° | 126.2° |
| C7 | C1 | N5 | 123.8° | 126.8° |
| C1 | C7 | O21 | 118.3° | 120.0° |
| C1 | C7 | O23 | 121.3° | 120.0° |
| C1 | N5 | N3 | 109.9° | 110.1° |
| C1 | N5 | HN5 | 128.1° | 125.0° |
| O21 | C7 | O23 | 120.4° | 120.0° |
| C7 | O21 | H21 | 118.3° | 119.9° |
| N3 | N5 | HN5 | 122.1° | 124.9° |
| N5 | N3 | C2 | 112.0° | 111.2° |
| N3 | C2 | C6 | 128.7° | 126.2° |
| C2 | C6 | C10 | 121.3° | 120.1° |
| C2 | C6 | C9 | 119.9° | 120.1° |
| C10 | C6 | C9 | 118.7° | 119.8° |
| C6 | C10 | C14 | 121.1° | 119.9° |
| C6 | C10 | H10 | 119.5° | 120.0° |
| C6 | C9 | C11 | 120.6° | 119.8° |
| C6 | C9 | O24 | 119.4° | 120.1° |
| C14 | C10 | H10 | 119.4° | 120.1° |
| C10 | C14 | C26 | 119.1° | 119.9° |
| C10 | C14 | C13 | 119.6° | 120.2° |
| C26 | C14 | C13 | 121.1° | 119.9° |
| C14 | C26 | C27 | 110.0° | 109.4° |
| C14 | C26 | H261 | 112.0° | 109.5° |
| C14 | C26 | H262 | 112.0° | 109.5° |
| C14 | C13 | O25 | 118.9° | 119.9° |
| C14 | C13 | C11 | 119.8° | 120.2° |
| C27 | C26 | H261 | 112.0° | 109.5° |
| C27 | C26 | H262 | 112.0° | 109.5° |
| C26 | C27 | H271 | 112.0° | 109.5° |
| C26 | C27 | H272 | 110.0° | 109.5° |
| C26 | C27 | H273 | 112.0° | 109.5° |
| H261 | C26 | H262 | 98.4° | 109.5° |
| H271 | C27 | H272 | 112.0° | 109.5° |
| H271 | C27 | H273 | 98.4° | 109.4° |
| H272 | C27 | H273 | 112.0° | 109.5° |
| O25 | C13 | C11 | 120.8° | 119.9° |
| C13 | O25 | H25 | 119.0° | 106.8° |
| C13 | C11 | C9 | 120.1° | 120.0° |
| C13 | C11 | H11 | 119.8° | 120.0° |
| C9 | C11 | H11 | 120.1° | 120.0° |
| C11 | C9 | O24 | 120.0° | 120.1° |
| C9 | O24 | H24 | 119.4° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C15 | C8 | H15 | 180.0° | 179.8° |
| C15 | C12 | O17 | C16 | 179.8° | 179.6° |
| C15 | C12 | O17 | C19 | 179.5° | 163.0° |
| C15 | C12 | C16 | O18 | 179.4° | 179.7° |
| C15 | C12 | C16 | C22 | 0.4° | 0.3° |
| C12 | C15 | C8 | C20 | 0.5° | 0.5° |
| C12 | C15 | C8 | C4 | 177.0° | 179.7° |
| C8 | C15 | C12 | O17 | 179.2° | 179.9° |
| C8 | C15 | C12 | C16 | 0.6° | 0.5° |
| C15 | C8 | C20 | C22 | 0.1° | 0.2° |
| C15 | C8 | C20 | C4 | 177.4° | 179.8° |
| C15 | C8 | C20 | H20 | 179.9° | 179.8° |
| C15 | C8 | C4 | C1 | 63.8° | 67.2° |
| C15 | C8 | C4 | C2 | 118.3° | 112.2° |
| H15 | C15 | C12 | O17 | 0.8° | 0.1° |
| H15 | C15 | C12 | C16 | 179.4° | 179.7° |
| H15 | C15 | C8 | C20 | 179.5° | 179.7° |
| H15 | C15 | C8 | C4 | 3.0° | 0.1° |
| C12 | O17 | C19 | O18 | 0.4° | 27.2° |
| C12 | O17 | C19 | H191 | 124.9° | 91.4° |
| C12 | O17 | C19 | H192 | 125.6° | 145.7° |
| O17 | C12 | C16 | O18 | 0.8° | 0.0° |
| O17 | C12 | C16 | C22 | 179.5° | 180.0° |
| C16 | C12 | O17 | C19 | 0.7° | 17.3° |
| C12 | C16 | O18 | C19 | 0.6° | 17.3° |
| C12 | C16 | O18 | C22 | 179.7° | 180.0° |
| C12 | C16 | C22 | C20 | 0.1° | 0.0° |
| C12 | C16 | C22 | H22 | 180.0° | 180.0° |
| O17 | C19 | O18 | H191 | 125.3° | 118.5° |
| O17 | C19 | O18 | H192 | 125.3° | 118.5° |
| O17 | C19 | H191 | H192 | 118.1° | 122.8° |
| O17 | C19 | O18 | C16 | 0.1° | 27.2° |
| O18 | C19 | H191 | H192 | 118.1° | 122.9° |
| C19 | O18 | C16 | C22 | 179.8° | 162.7° |
| H191 | C19 | O18 | C16 | 125.4° | 91.3° |
| H192 | C19 | O18 | C16 | 125.2° | 145.7° |
| O18 | C16 | C22 | C20 | 179.7° | 179.9° |
| O18 | C16 | C22 | H22 | 0.3° | 0.1° |
| C16 | C22 | C20 | H22 | 180.0° | 180.0° |
| C16 | C22 | C20 | C8 | 0.2° | 0.0° |
| C16 | C22 | C20 | H20 | 179.8° | 180.0° |
| C22 | C20 | C8 | H20 | 180.0° | 180.0° |
| C22 | C20 | C8 | C4 | 177.3° | 179.9° |
| H22 | C22 | C20 | C8 | 179.8° | 180.0° |
| H22 | C22 | C20 | H20 | 0.2° | 0.0° |
| C20 | C8 | C4 | C1 | 118.8° | 112.9° |
| C20 | C8 | C4 | C2 | 59.1° | 67.6° |
| H20 | C20 | C8 | C4 | 2.7° | 0.0° |
| C8 | C4 | C1 | C2 | 178.3° | 179.5° |
| C8 | C4 | C1 | C7 | 0.2° | 0.3° |
| C8 | C4 | C1 | N5 | 177.5° | 180.0° |
| C8 | C4 | C2 | N3 | 177.4° | 180.0° |
| C8 | C4 | C2 | C6 | 9.5° | 0.3° |
| C4 | C1 | C7 | N5 | 177.0° | 179.7° |
| C4 | C1 | C7 | O21 | 160.2° | 179.7° |
| C4 | C1 | C7 | O23 | 19.7° | 0.3° |
| C4 | C1 | N5 | N3 | 0.3° | 0.3° |
| C4 | C1 | N5 | HN5 | 179.7° | 179.8° |
| C1 | C4 | C2 | N3 | 0.9° | 0.4° |
| C1 | C4 | C2 | C6 | 172.2° | 179.9° |
| C2 | C4 | C1 | C7 | 178.1° | 179.8° |
| C2 | C4 | C1 | N5 | 0.8° | 0.4° |
| C4 | C2 | N3 | N5 | 0.8° | 0.3° |
| C4 | C2 | N3 | C6 | 172.8° | 179.7° |
| C4 | C2 | C6 | C10 | 42.7° | 47.5° |
| C4 | C2 | C6 | C9 | 135.1° | 132.6° |
| C1 | C7 | O21 | O23 | 179.9° | 180.0° |
| C1 | C7 | O21 | H21 | 180.0° | 180.0° |
| C7 | C1 | N5 | N3 | 177.8° | 180.0° |
| C7 | C1 | N5 | HN5 | 2.2° | 0.0° |
| N5 | C1 | C7 | O21 | 22.9° | 0.0° |
| N5 | C1 | C7 | O23 | 157.2° | 180.0° |
| C1 | N5 | N3 | HN5 | 180.0° | 180.0° |
| C1 | N5 | N3 | C2 | 0.3° | 0.0° |
| O23 | C7 | O21 | H21 | 0.1° | 0.0° |
| N5 | N3 | C2 | C6 | 172.0° | 180.0° |
| HN5 | N5 | N3 | C2 | 179.7° | 179.9° |
| N3 | C2 | C6 | C10 | 128.9° | 132.9° |
| N3 | C2 | C6 | C9 | 53.3° | 47.0° |
| C2 | C6 | C10 | C9 | 177.9° | 179.9° |
| C2 | C6 | C10 | C14 | 176.8° | 180.0° |
| C2 | C6 | C10 | H10 | 3.2° | 0.0° |
| C2 | C6 | C9 | C11 | 175.5° | 180.0° |
| C2 | C6 | C9 | O24 | 5.0° | 0.0° |
| C6 | C10 | C14 | H10 | 180.0° | 179.9° |
| C6 | C10 | C14 | C26 | 173.8° | 180.0° |
| C6 | C10 | C14 | C13 | 1.6° | 0.4° |
| C10 | C6 | C9 | C11 | 2.4° | 0.1° |
| C10 | C6 | C9 | O24 | 177.1° | 179.9° |
| C9 | C6 | C10 | C14 | 1.1° | 0.1° |
| C9 | C6 | C10 | H10 | 178.9° | 179.9° |
| C6 | C9 | C11 | C13 | 0.9° | 0.3° |
| C6 | C9 | C11 | O24 | 179.5° | 180.0° |
| C6 | C9 | C11 | H11 | 179.1° | 179.9° |
| C6 | C9 | O24 | H24 | 180.0° | 95.2° |
| C10 | C14 | C26 | C13 | 175.3° | 179.6° |
| C10 | C14 | C26 | C27 | 97.1° | 90.0° |
| C10 | C14 | C26 | H261 | 137.7° | 29.9° |
| C10 | C14 | C26 | H262 | 28.1° | 150.0° |
| C10 | C14 | C13 | O25 | 168.9° | 180.0° |
| C10 | C14 | C13 | C11 | 3.1° | 0.6° |
| H10 | C10 | C14 | C26 | 6.2° | 0.1° |
| H10 | C10 | C14 | C13 | 178.4° | 179.7° |
| C14 | C26 | C27 | H261 | 125.3° | 120.0° |
| C14 | C26 | C27 | H262 | 125.2° | 120.0° |
| C14 | C26 | H261 | H262 | 117.9° | 120.0° |
| C14 | C26 | C27 | H271 | 54.7° | 180.0° |
| C14 | C26 | C27 | H272 | 180.0° | 60.0° |
| C14 | C26 | C27 | H273 | 54.8° | 60.1° |
| C26 | C14 | C13 | O25 | 15.8° | 0.4° |
| C26 | C14 | C13 | C11 | 172.2° | 179.7° |
| C13 | C14 | C26 | C27 | 78.2° | 90.3° |
| C13 | C14 | C26 | H261 | 47.0° | 149.7° |
| C13 | C14 | C26 | H262 | 156.5° | 29.7° |
| C14 | C13 | O25 | C11 | 171.9° | 179.4° |
| C14 | C13 | O25 | H25 | 180.0° | 90.6° |
| C14 | C13 | C11 | C9 | 1.8° | 0.6° |
| C14 | C13 | C11 | H11 | 178.1° | 179.7° |
| C27 | C26 | H261 | H262 | 117.9° | 120.0° |
| C26 | C27 | H271 | H272 | 124.2° | 120.0° |
| C26 | C27 | H271 | H273 | 117.9° | 120.0° |
| C26 | C27 | H272 | H273 | 125.2° | 120.0° |
| H261 | C26 | C27 | H271 | 180.0° | 60.0° |
| H261 | C26 | C27 | H272 | 54.7° | 60.0° |
| H261 | C26 | C27 | H273 | 70.5° | 180.0° |
| H262 | C26 | C27 | H271 | 70.5° | 60.0° |
| H262 | C26 | C27 | H272 | 54.8° | 180.0° |
| H262 | C26 | C27 | H273 | 180.0° | 60.0° |
| H271 | C27 | H272 | H273 | 109.5° | 120.0° |
| O25 | C13 | C11 | C9 | 170.0° | 180.0° |
| O25 | C13 | C11 | H11 | 10.1° | 0.3° |
| C11 | C13 | O25 | H25 | 8.1° | 90.0° |
| C13 | C11 | C9 | H11 | 180.0° | 179.7° |
| C13 | C11 | C9 | O24 | 178.6° | 179.7° |
| C11 | C9 | O24 | H24 | 0.5° | 84.8° |
| H11 | C11 | C9 | O24 | 1.4° | 0.0° |
