B43
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.38Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| N4 | C1 | doub | 1.33Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C23 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N3 | C22 | sing | 1.33Å | 1.36Å | Aromatic |
| C22 | N2 | sing | 1.37Å | 1.32Å | Aromatic |
| C22 | C2 | doub | 1.41Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.40Å | Aromatic |
| C17 | N2 | sing | 1.46Å | 1.48Å | |
| N2 | C16 | sing | 1.37Å | 1.34Å | Aromatic |
| C21 | C17 | sing | 1.54Å | 1.52Å | |
| C17 | C18 | sing | 1.54Å | 1.52Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.55Å | 1.52Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C20 | C19 | sing | 1.55Å | 1.52Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C19 | C18 | sing | 1.54Å | 1.51Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C16 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.48Å | 1.41Å | Aromatic |
| C4 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O | sing | 1.36Å | 1.38Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O | C8 | sing | 1.36Å | 1.37Å | |
| C13 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | HN1 | 109.5° | 120.0° |
| C1 | N1 | HN1A | 109.5° | 120.1° |
| N1 | C1 | N4 | 117.2° | 120.8° |
| N1 | C1 | C2 | 122.9° | 120.9° |
| HN1 | N1 | HN1A | 109.5° | 120.0° |
| N4 | C1 | C2 | 119.9° | 118.4° |
| C1 | N4 | C23 | 121.9° | 121.0° |
| C1 | C2 | C22 | 116.3° | 118.8° |
| C1 | C2 | C3 | 136.7° | 135.1° |
| N4 | C23 | N3 | 119.9° | 122.7° |
| N4 | C23 | H23 | 120.0° | 118.6° |
| N3 | C23 | H23 | 120.1° | 118.6° |
| C23 | N3 | C22 | 120.2° | 120.7° |
| N3 | C22 | N2 | 129.6° | 134.1° |
| N3 | C22 | C2 | 121.8° | 118.5° |
| N2 | C22 | C2 | 108.6° | 107.4° |
| C22 | N2 | C17 | 121.0° | 124.9° |
| C22 | N2 | C16 | 109.6° | 110.2° |
| C22 | C2 | C3 | 107.0° | 106.2° |
| C2 | C3 | C16 | 105.4° | 106.5° |
| C2 | C3 | C4 | 129.5° | 126.7° |
| C17 | N2 | C16 | 129.3° | 124.9° |
| N2 | C17 | C21 | 112.3° | 110.1° |
| N2 | C17 | C18 | 114.2° | 110.0° |
| N2 | C17 | H17 | 103.0° | 110.0° |
| N2 | C16 | C3 | 109.4° | 109.7° |
| N2 | C16 | H16 | 125.3° | 125.2° |
| C21 | C17 | C18 | 106.1° | 106.6° |
| C21 | C17 | H17 | 111.7° | 110.1° |
| C17 | C21 | C20 | 105.3° | 104.2° |
| C17 | C21 | H21 | 110.9° | 110.5° |
| C17 | C21 | H21A | 111.8° | 110.5° |
| C18 | C17 | H17 | 109.7° | 110.0° |
| C17 | C18 | C19 | 103.5° | 106.6° |
| C17 | C18 | H18 | 111.5° | 110.0° |
| C17 | C18 | H18A | 112.8° | 110.0° |
| C20 | C21 | H21 | 110.9° | 110.5° |
| C20 | C21 | H21A | 111.8° | 110.5° |
| C21 | C20 | C19 | 107.6° | 102.7° |
| C21 | C20 | H20 | 110.1° | 110.8° |
| C21 | C20 | H20A | 110.5° | 110.7° |
| H21 | C21 | H21A | 106.3° | 110.4° |
| C19 | C20 | H20 | 110.1° | 110.8° |
| C19 | C20 | H20A | 110.5° | 110.7° |
| C20 | C19 | C18 | 105.4° | 104.2° |
| C20 | C19 | H19 | 110.9° | 110.5° |
| C20 | C19 | H19A | 111.7° | 110.5° |
| H20 | C20 | H20A | 108.0° | 110.8° |
| C18 | C19 | H19 | 110.9° | 110.4° |
| C18 | C19 | H19A | 111.7° | 110.5° |
| C19 | C18 | H18 | 111.5° | 110.0° |
| C19 | C18 | H18A | 112.8° | 110.0° |
| H19 | C19 | H19A | 106.4° | 110.6° |
| H18 | C18 | H18A | 104.9° | 110.1° |
| C3 | C16 | H16 | 125.3° | 125.1° |
| C16 | C3 | C4 | 124.9° | 126.8° |
| C3 | C4 | C15 | 120.9° | 120.1° |
| C3 | C4 | C5 | 121.7° | 120.1° |
| C15 | C4 | C5 | 117.1° | 119.9° |
| C4 | C15 | C14 | 121.3° | 119.9° |
| C4 | C15 | H15 | 119.4° | 120.1° |
| C4 | C5 | C6 | 121.8° | 119.9° |
| C4 | C5 | H5 | 119.1° | 120.0° |
| C14 | C15 | H15 | 119.4° | 120.0° |
| C15 | C14 | C7 | 121.2° | 120.1° |
| C15 | C14 | H14 | 119.4° | 119.9° |
| C7 | C14 | H14 | 119.4° | 120.0° |
| C14 | C7 | C6 | 118.3° | 120.2° |
| C14 | C7 | O | 117.9° | 119.9° |
| C6 | C7 | O | 123.3° | 119.9° |
| C7 | C6 | C5 | 120.3° | 120.1° |
| C7 | C6 | H6 | 119.8° | 120.0° |
| C7 | O | C8 | 125.4° | 118.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C6 | C5 | H5 | 119.1° | 120.0° |
| O | C8 | C13 | 121.1° | 120.0° |
| O | C8 | C9 | 118.3° | 120.0° |
| C13 | C8 | C9 | 120.6° | 119.9° |
| C8 | C13 | C12 | 119.1° | 119.9° |
| C8 | C13 | H13 | 120.5° | 120.1° |
| C8 | C9 | C10 | 119.5° | 119.9° |
| C8 | C9 | H9 | 120.2° | 120.1° |
| C12 | C13 | H13 | 120.4° | 120.0° |
| C13 | C12 | C11 | 120.7° | 120.1° |
| C13 | C12 | H12 | 119.7° | 119.9° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C12 | C11 | C10 | 119.9° | 120.1° |
| C12 | C11 | H11 | 120.1° | 119.9° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C11 | C10 | C9 | 120.3° | 120.1° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C9 | C10 | H10 | 119.8° | 119.9° |
| C10 | C9 | H9 | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | HN1 | HN1A | 120.0° | 179.8° |
| N1 | C1 | N4 | C2 | 179.9° | 179.7° |
| N1 | C1 | N4 | C23 | 179.3° | 180.0° |
| N1 | C1 | C2 | C22 | 179.3° | 179.8° |
| N1 | C1 | C2 | C3 | 0.4° | 0.1° |
| HN1 | N1 | C1 | N4 | 155.6° | 179.8° |
| HN1 | N1 | C1 | C2 | 24.5° | 0.1° |
| HN1A | N1 | C1 | N4 | 84.4° | 0.0° |
| HN1A | N1 | C1 | C2 | 95.5° | 179.7° |
| C1 | N4 | C23 | N3 | 0.2° | 0.0° |
| C1 | N4 | C23 | H23 | 179.8° | 179.9° |
| N4 | C1 | C2 | C22 | 0.7° | 0.5° |
| N4 | C1 | C2 | C3 | 179.5° | 179.8° |
| C2 | C1 | N4 | C23 | 0.6° | 0.3° |
| C1 | C2 | C22 | N3 | 0.4° | 0.6° |
| C1 | C2 | C22 | N2 | 179.3° | 179.6° |
| C1 | C2 | C22 | C3 | 179.2° | 179.8° |
| C1 | C2 | C3 | C16 | 179.3° | 179.3° |
| C1 | C2 | C3 | C4 | 5.8° | 0.1° |
| N4 | C23 | N3 | H23 | 180.0° | 179.9° |
| N4 | C23 | N3 | C22 | 0.1° | 0.0° |
| C23 | N3 | C22 | N2 | 179.7° | 179.9° |
| C23 | N3 | C22 | C2 | 0.0° | 0.3° |
| H23 | C23 | N3 | C22 | 179.9° | 180.0° |
| N3 | C22 | N2 | C2 | 179.7° | 179.8° |
| N3 | C22 | C2 | C3 | 179.5° | 179.7° |
| N3 | C22 | N2 | C17 | 3.7° | 0.1° |
| N3 | C22 | N2 | C16 | 179.8° | 180.0° |
| N2 | C22 | C2 | C3 | 0.2° | 0.1° |
| C22 | N2 | C17 | C16 | 175.3° | 179.9° |
| C22 | N2 | C17 | C21 | 104.5° | 122.8° |
| C22 | N2 | C17 | C18 | 134.7° | 120.1° |
| C22 | N2 | C17 | H17 | 15.8° | 1.3° |
| C22 | N2 | C16 | C3 | 0.4° | 0.5° |
| C22 | N2 | C16 | H16 | 179.5° | 180.0° |
| C2 | C22 | N2 | C17 | 175.9° | 179.7° |
| C2 | C22 | N2 | C16 | 0.2° | 0.2° |
| C22 | C2 | C3 | C16 | 0.4° | 0.4° |
| C22 | C2 | C3 | C4 | 175.3° | 179.7° |
| C2 | C3 | C16 | N2 | 0.5° | 0.6° |
| C2 | C3 | C16 | C4 | 175.2° | 179.3° |
| C2 | C3 | C16 | H16 | 179.5° | 180.0° |
| C2 | C3 | C4 | C15 | 52.9° | 130.0° |
| C2 | C3 | C4 | C5 | 134.0° | 50.2° |
| N2 | C17 | C21 | C18 | 125.4° | 119.3° |
| N2 | C17 | C21 | H17 | 115.2° | 121.5° |
| N2 | C17 | C18 | H17 | 115.0° | 121.4° |
| N2 | C17 | C21 | C20 | 148.8° | 95.6° |
| N2 | C17 | C21 | H21 | 91.1° | 145.7° |
| N2 | C17 | C21 | H21A | 27.2° | 23.1° |
| N2 | C17 | C18 | C19 | 159.1° | 119.3° |
| N2 | C17 | C18 | H18 | 39.1° | 0.0° |
| N2 | C17 | C18 | H18A | 78.7° | 121.4° |
| C17 | N2 | C16 | C3 | 175.2° | 179.4° |
| C17 | N2 | C16 | H16 | 4.8° | 0.1° |
| C16 | N2 | C17 | C21 | 70.8° | 57.1° |
| C16 | N2 | C17 | C18 | 50.0° | 60.0° |
| C16 | N2 | C17 | H17 | 168.9° | 178.6° |
| N2 | C16 | C3 | H16 | 180.0° | 179.5° |
| N2 | C16 | C3 | C4 | 175.7° | 179.9° |
| C21 | C17 | C18 | H17 | 120.7° | 119.3° |
| C17 | C21 | C20 | H21 | 120.0° | 118.8° |
| C17 | C21 | C20 | H21A | 121.6° | 118.7° |
| C17 | C21 | H21 | H21A | 121.7° | 122.6° |
| C17 | C21 | C20 | C19 | 3.0° | 37.9° |
| C17 | C21 | C20 | H20 | 117.0° | 156.3° |
| C17 | C21 | C20 | H20A | 123.7° | 80.3° |
| C21 | C17 | C18 | C19 | 34.8° | 0.0° |
| C21 | C17 | C18 | H18 | 85.2° | 119.3° |
| C21 | C17 | C18 | H18A | 157.1° | 119.3° |
| C18 | C17 | C21 | C20 | 23.4° | 23.6° |
| C18 | C17 | C21 | H21 | 143.4° | 95.1° |
| C18 | C17 | C21 | H21A | 98.2° | 142.4° |
| C17 | C18 | C19 | C20 | 32.5° | 23.6° |
| C17 | C18 | C19 | H18 | 120.0° | 119.3° |
| C17 | C18 | C19 | H18A | 122.2° | 119.3° |
| C17 | C18 | C19 | H19 | 87.5° | 95.1° |
| C17 | C18 | C19 | H19A | 154.1° | 142.3° |
| C17 | C18 | H18 | H18A | 122.4° | 121.4° |
| H17 | C17 | C21 | C20 | 96.0° | 142.9° |
| H17 | C17 | C21 | H21 | 24.0° | 24.2° |
| H17 | C17 | C21 | H21A | 142.4° | 98.3° |
| H17 | C17 | C18 | C19 | 85.9° | 119.3° |
| H17 | C17 | C18 | H18 | 154.1° | 121.4° |
| H17 | C17 | C18 | H18A | 36.3° | 0.0° |
| C20 | C21 | H21 | H21A | 121.7° | 122.6° |
| C21 | C20 | C19 | H20 | 120.0° | 118.3° |
| C21 | C20 | C19 | H20A | 120.8° | 118.3° |
| C21 | C20 | H20 | H20A | 120.8° | 123.3° |
| C21 | C20 | C19 | C18 | 18.5° | 37.9° |
| C21 | C20 | C19 | H19 | 101.5° | 80.7° |
| C21 | C20 | C19 | H19A | 140.1° | 156.6° |
| H21 | C21 | C20 | C19 | 123.0° | 80.8° |
| H21 | C21 | C20 | H20 | 3.0° | 37.5° |
| H21 | C21 | C20 | H20A | 116.3° | 160.9° |
| H21A | C21 | C20 | C19 | 118.6° | 156.7° |
| H21A | C21 | C20 | H20 | 121.4° | 85.0° |
| H21A | C21 | C20 | H20A | 2.2° | 38.4° |
| C19 | C20 | H20 | H20A | 120.8° | 123.4° |
| C20 | C19 | C18 | H19 | 120.0° | 118.6° |
| C20 | C19 | C18 | H19A | 121.5° | 118.7° |
| C20 | C19 | H19 | H19A | 121.7° | 122.7° |
| C20 | C19 | C18 | H18 | 87.5° | 95.7° |
| C20 | C19 | C18 | H18A | 154.7° | 142.9° |
| H20 | C20 | C19 | C18 | 138.5° | 156.2° |
| H20 | C20 | C19 | H19 | 18.5° | 37.6° |
| H20 | C20 | C19 | H19A | 100.0° | 85.1° |
| H20A | C20 | C19 | C18 | 102.2° | 80.4° |
| H20A | C20 | C19 | H19 | 137.7° | 161.0° |
| H20A | C20 | C19 | H19A | 19.3° | 38.3° |
| C18 | C19 | H19 | H19A | 121.7° | 122.6° |
| C19 | C18 | H18 | H18A | 122.5° | 121.4° |
| H19 | C19 | C18 | H18 | 152.5° | 145.7° |
| H19 | C19 | C18 | H18A | 34.7° | 24.2° |
| H19A | C19 | C18 | H18 | 34.1° | 23.0° |
| H19A | C19 | C18 | H18A | 83.8° | 98.4° |
| C16 | C3 | C4 | C15 | 121.0° | 49.2° |
| C16 | C3 | C4 | C5 | 52.1° | 130.6° |
| H16 | C16 | C3 | C4 | 4.3° | 0.7° |
| C3 | C4 | C15 | C5 | 173.4° | 179.8° |
| C3 | C4 | C15 | C14 | 173.7° | 180.0° |
| C3 | C4 | C15 | H15 | 6.3° | 0.0° |
| C3 | C4 | C5 | C6 | 173.6° | 179.7° |
| C3 | C4 | C5 | H5 | 6.4° | 0.0° |
| C4 | C15 | C14 | H15 | 180.0° | 180.0° |
| C4 | C15 | C14 | C7 | 0.8° | 0.0° |
| C4 | C15 | C14 | H14 | 179.2° | 180.0° |
| C15 | C4 | C5 | C6 | 0.2° | 0.5° |
| C15 | C4 | C5 | H5 | 179.8° | 179.7° |
| C5 | C4 | C15 | C14 | 0.3° | 0.3° |
| C5 | C4 | C15 | H15 | 179.7° | 179.8° |
| C4 | C5 | C6 | C7 | 0.9° | 0.6° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 179.1° | 179.7° |
| C15 | C14 | C7 | H14 | 180.0° | 180.0° |
| C15 | C14 | C7 | C6 | 1.8° | 0.1° |
| C15 | C14 | C7 | O | 170.0° | 180.0° |
| H15 | C15 | C14 | C7 | 179.2° | 180.0° |
| H15 | C15 | C14 | H14 | 0.8° | 0.0° |
| C14 | C7 | C6 | O | 171.3° | 180.0° |
| C14 | C7 | C6 | C5 | 1.9° | 0.3° |
| C14 | C7 | C6 | H6 | 178.1° | 180.0° |
| C14 | C7 | O | C8 | 131.9° | 67.4° |
| H14 | C14 | C7 | C6 | 178.2° | 180.0° |
| H14 | C14 | C7 | O | 10.0° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 179.7° |
| C7 | C6 | C5 | H5 | 179.1° | 179.7° |
| C6 | C7 | O | C8 | 39.5° | 112.6° |
| O | C7 | C6 | C5 | 169.5° | 179.7° |
| O | C7 | C6 | H6 | 10.5° | 0.0° |
| C7 | O | C8 | C13 | 45.7° | 6.4° |
| C7 | O | C8 | C9 | 136.4° | 173.9° |
| H6 | C6 | C5 | H5 | 0.9° | 0.0° |
| O | C8 | C13 | C9 | 177.8° | 179.7° |
| O | C8 | C13 | C12 | 178.7° | 180.0° |
| O | C8 | C13 | H13 | 1.3° | 0.1° |
| O | C8 | C9 | C10 | 180.0° | 179.8° |
| O | C8 | C9 | H9 | 0.0° | 0.0° |
| C8 | C13 | C12 | H13 | 180.0° | 179.9° |
| C8 | C13 | C12 | C11 | 0.1° | 0.1° |
| C8 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C8 | C9 | C10 | 2.1° | 0.6° |
| C13 | C8 | C9 | H9 | 177.9° | 179.7° |
| C9 | C8 | C13 | C12 | 0.9° | 0.3° |
| C9 | C8 | C13 | H13 | 179.1° | 179.7° |
| C8 | C9 | C10 | C11 | 2.3° | 0.6° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C8 | C9 | C10 | H10 | 177.7° | 179.7° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| H13 | C13 | C12 | C11 | 179.9° | 180.0° |
| H13 | C13 | C12 | H12 | 0.1° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 1.3° | 0.3° |
| C12 | C11 | C10 | H10 | 178.7° | 180.0° |
| H12 | C12 | C11 | C10 | 179.9° | 180.0° |
| H12 | C12 | C11 | H11 | 0.1° | 0.1° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C11 | C10 | C9 | H9 | 177.7° | 179.7° |
| H11 | C11 | C10 | C9 | 178.7° | 179.8° |
| H11 | C11 | C10 | H10 | 1.3° | 0.1° |
| H10 | C10 | C9 | H9 | 2.3° | 0.0° |
