A1BHC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| O2 | C17 | sing | 1.43Å | 1.42Å | |
| C14 | C17 | sing | 1.53Å | 1.53Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | N3 | sing | 1.46Å | 1.48Å | |
| N3 | C13 | sing | 1.35Å | 1.33Å | |
| CL1 | C10 | sing | 1.74Å | 1.75Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | O1 | doub | 1.22Å | 1.24Å | |
| C13 | C12 | sing | 1.48Å | 1.50Å | |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.39Å | |
| N2 | C7 | sing | 1.46Å | 1.44Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C21 | O3 | sing | 1.36Å | 1.36Å | |
| C3 | N1 | sing | 1.47Å | 1.45Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å | |
| C11 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| O2 | H26 | sing | 0.97Å | 0.95Å | |
| C18 | H27 | sing | 1.08Å | 1.08Å | |
| C19 | H28 | sing | 1.08Å | 1.08Å | |
| O3 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C17 | 109.5° | 109.5° |
| C15 | C14 | C16 | 110.1° | 109.5° |
| C15 | C14 | N3 | 107.7° | 109.5° |
| C14 | C15 | H6 | 109.5° | 109.5° |
| C14 | C15 | H7 | 109.4° | 109.5° |
| C14 | C15 | H8 | 109.5° | 109.5° |
| O2 | C17 | C14 | 113.8° | 109.5° |
| O2 | C17 | H9 | 108.4° | 109.5° |
| O2 | C17 | H10 | 108.4° | 109.4° |
| C17 | O2 | H26 | 109.5° | 114.0° |
| C17 | C14 | C16 | 110.8° | 109.4° |
| C17 | C14 | N3 | 109.2° | 109.5° |
| C14 | C17 | H9 | 108.4° | 109.4° |
| C14 | C17 | H10 | 108.4° | 109.5° |
| C16 | C14 | N3 | 109.5° | 109.5° |
| C14 | C16 | H23 | 109.5° | 109.5° |
| C14 | C16 | H24 | 109.4° | 109.5° |
| C14 | C16 | H25 | 109.5° | 109.4° |
| C14 | N3 | C13 | 125.9° | 120.0° |
| C14 | N3 | H2 | 117.0° | 120.0° |
| N3 | C13 | O1 | 122.2° | 120.0° |
| N3 | C13 | C12 | 117.1° | 120.0° |
| C13 | N3 | H2 | 117.0° | 120.0° |
| CL1 | C10 | C11 | 120.7° | 119.9° |
| CL1 | C10 | C9 | 118.2° | 119.9° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C11 | C10 | C9 | 121.1° | 120.2° |
| C10 | C11 | H22 | 120.1° | 120.0° |
| C11 | C12 | C13 | 122.7° | 120.1° |
| C11 | C12 | C18 | 119.5° | 119.8° |
| C12 | C11 | H22 | 120.0° | 120.0° |
| O1 | C13 | C12 | 120.7° | 120.0° |
| C13 | C12 | C18 | 117.7° | 120.1° |
| C10 | C9 | C8 | 119.6° | 120.2° |
| C10 | C9 | H21 | 120.2° | 119.9° |
| C12 | C18 | C8 | 119.9° | 119.8° |
| C12 | C18 | H27 | 120.1° | 120.1° |
| C9 | C8 | C18 | 120.0° | 120.0° |
| C9 | C8 | N2 | 119.3° | 120.0° |
| C8 | C9 | H21 | 120.2° | 119.9° |
| C18 | C8 | N2 | 120.6° | 119.9° |
| C8 | C18 | H27 | 120.0° | 120.2° |
| C8 | N2 | C7 | 121.8° | 120.0° |
| C8 | N2 | H20 | 106.3° | 120.0° |
| N2 | C7 | C6 | 114.5° | 109.5° |
| N2 | C7 | H4 | 108.2° | 109.5° |
| N2 | C7 | H5 | 108.2° | 109.5° |
| C7 | N2 | H20 | 106.3° | 120.0° |
| C7 | C6 | C19 | 121.3° | 119.9° |
| C7 | C6 | C5 | 120.0° | 119.9° |
| C6 | C7 | H4 | 108.2° | 109.5° |
| C6 | C7 | H5 | 108.2° | 109.5° |
| C19 | C6 | C5 | 118.7° | 120.1° |
| C6 | C19 | C20 | 121.0° | 120.0° |
| C6 | C19 | H28 | 119.5° | 120.0° |
| C6 | C5 | C4 | 121.5° | 120.1° |
| C6 | C5 | H3 | 119.3° | 120.0° |
| C19 | C20 | C21 | 119.6° | 119.9° |
| C19 | C20 | H11 | 120.2° | 120.0° |
| C20 | C19 | H28 | 119.5° | 120.0° |
| C5 | C4 | C21 | 118.7° | 119.9° |
| C5 | C4 | C3 | 120.3° | 120.1° |
| C4 | C5 | H3 | 119.3° | 119.9° |
| C20 | C21 | C4 | 120.6° | 119.9° |
| C20 | C21 | O3 | 119.5° | 120.1° |
| C21 | C20 | H11 | 120.2° | 120.1° |
| C21 | C4 | C3 | 121.1° | 120.0° |
| C4 | C21 | O3 | 119.9° | 120.1° |
| C4 | C3 | N1 | 112.1° | 109.5° |
| C4 | C3 | H18 | 108.8° | 109.5° |
| C4 | C3 | H19 | 108.8° | 109.5° |
| C21 | O3 | H29 | 109.5° | 114.1° |
| C3 | N1 | C2 | 110.1° | 111.0° |
| C3 | N1 | C1 | 110.0° | 111.0° |
| N1 | C3 | H18 | 108.8° | 109.4° |
| N1 | C3 | H19 | 108.8° | 109.5° |
| C2 | N1 | C1 | 111.1° | 111.0° |
| N1 | C2 | H15 | 109.5° | 109.5° |
| N1 | C2 | H16 | 109.5° | 109.5° |
| N1 | C2 | H17 | 109.5° | 109.5° |
| N1 | C1 | H12 | 109.5° | 109.5° |
| N1 | C1 | H13 | 109.5° | 109.5° |
| N1 | C1 | H14 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H6 | C15 | H8 | 109.4° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.4° |
| H15 | C2 | H16 | 109.5° | 109.5° |
| H15 | C2 | H17 | 109.4° | 109.4° |
| H16 | C2 | H17 | 109.5° | 109.5° |
| H18 | C3 | H19 | 109.4° | 109.5° |
| H23 | C16 | H24 | 109.5° | 109.4° |
| H23 | C16 | H25 | 109.5° | 109.5° |
| H24 | C16 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C17 | O2 | 63.6° | 60.0° |
| C15 | C14 | C17 | C16 | 121.6° | 120.0° |
| C15 | C14 | C17 | N3 | 117.7° | 120.0° |
| C15 | C14 | C16 | N3 | 118.2° | 120.0° |
| C15 | C14 | N3 | C13 | 176.9° | 60.0° |
| C15 | C14 | N3 | H2 | 3.1° | 119.9° |
| C14 | C15 | H6 | H7 | 120.0° | 120.0° |
| C14 | C15 | H6 | H8 | 120.0° | 120.0° |
| C14 | C15 | H7 | H8 | 120.0° | 120.0° |
| C15 | C14 | C17 | H9 | 57.1° | 60.0° |
| C15 | C14 | C17 | H10 | 175.8° | 180.0° |
| C15 | C14 | C16 | H23 | 180.0° | 60.0° |
| C15 | C14 | C16 | H24 | 60.0° | 180.0° |
| C15 | C14 | C16 | H25 | 60.0° | 60.0° |
| O2 | C17 | C14 | H9 | 120.6° | 120.0° |
| O2 | C17 | C14 | H10 | 120.6° | 119.9° |
| O2 | C17 | C14 | C16 | 174.8° | 60.0° |
| O2 | C17 | C14 | N3 | 54.1° | 180.0° |
| O2 | C17 | H9 | H10 | 118.1° | 120.0° |
| C17 | C14 | C16 | N3 | 120.5° | 120.0° |
| C17 | C14 | N3 | C13 | 64.3° | 180.0° |
| C17 | C14 | N3 | H2 | 115.7° | 0.1° |
| C17 | C14 | C15 | H6 | 180.0° | 60.0° |
| C17 | C14 | C15 | H7 | 60.0° | 180.0° |
| C17 | C14 | C15 | H8 | 60.0° | 60.0° |
| C14 | C17 | H9 | H10 | 118.0° | 120.0° |
| C17 | C14 | C16 | H23 | 58.8° | 60.0° |
| C17 | C14 | C16 | H24 | 178.7° | 60.0° |
| C17 | C14 | C16 | H25 | 61.3° | 180.0° |
| C14 | C17 | O2 | H26 | 180.0° | 180.0° |
| C16 | C14 | N3 | C13 | 57.2° | 60.0° |
| C16 | C14 | N3 | H2 | 122.8° | 120.0° |
| C16 | C14 | C15 | H6 | 58.0° | 60.0° |
| C16 | C14 | C15 | H7 | 178.0° | 60.0° |
| C16 | C14 | C15 | H8 | 62.0° | 180.0° |
| C16 | C14 | C17 | H9 | 64.6° | 180.0° |
| C16 | C14 | C17 | H10 | 54.2° | 60.0° |
| C14 | C16 | H23 | H24 | 120.0° | 120.0° |
| C14 | C16 | H23 | H25 | 120.0° | 120.0° |
| C14 | C16 | H24 | H25 | 120.0° | 120.0° |
| C14 | N3 | C13 | H2 | 180.0° | 179.9° |
| C14 | N3 | C13 | O1 | 0.9° | 0.0° |
| C14 | N3 | C13 | C12 | 178.9° | 180.0° |
| N3 | C14 | C15 | H6 | 61.4° | 180.0° |
| N3 | C14 | C15 | H7 | 58.6° | 60.0° |
| N3 | C14 | C15 | H8 | 178.7° | 60.0° |
| N3 | C14 | C17 | H9 | 174.8° | 60.0° |
| N3 | C14 | C17 | H10 | 66.5° | 60.0° |
| N3 | C14 | C16 | H23 | 61.8° | 180.0° |
| N3 | C14 | C16 | H24 | 58.2° | 60.0° |
| N3 | C14 | C16 | H25 | 178.2° | 60.0° |
| N3 | C13 | C12 | C11 | 1.4° | 0.0° |
| N3 | C13 | O1 | C12 | 177.9° | 180.0° |
| N3 | C13 | C12 | C18 | 176.8° | 179.8° |
| CL1 | C10 | C11 | C9 | 179.4° | 179.9° |
| CL1 | C10 | C11 | C12 | 179.9° | 179.7° |
| CL1 | C10 | C9 | C8 | 179.6° | 180.0° |
| CL1 | C10 | C9 | H21 | 0.4° | 0.1° |
| CL1 | C10 | C11 | H22 | 0.1° | 0.1° |
| C10 | C11 | C12 | H22 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 178.9° | 180.0° |
| C10 | C11 | C12 | C18 | 0.7° | 0.2° |
| C11 | C10 | C9 | C8 | 1.1° | 0.0° |
| C11 | C10 | C9 | H21 | 178.9° | 180.0° |
| C11 | C12 | C13 | O1 | 179.4° | 180.0° |
| C11 | C12 | C13 | C18 | 178.2° | 179.8° |
| C12 | C11 | C10 | C9 | 0.7° | 0.2° |
| C11 | C12 | C18 | C8 | 1.7° | 0.0° |
| C11 | C12 | C18 | H27 | 178.3° | 180.0° |
| O1 | C13 | C12 | C18 | 1.2° | 0.2° |
| O1 | C13 | N3 | H2 | 179.1° | 179.9° |
| C13 | C12 | C18 | C8 | 180.0° | 179.8° |
| C12 | C13 | N3 | H2 | 1.1° | 0.0° |
| C13 | C12 | C11 | H22 | 1.2° | 0.2° |
| C13 | C12 | C18 | H27 | 0.0° | 0.3° |
| C10 | C9 | C8 | H21 | 180.0° | 180.0° |
| C10 | C9 | C8 | C18 | 0.1° | 0.2° |
| C10 | C9 | C8 | N2 | 179.4° | 180.0° |
| C9 | C10 | C11 | H22 | 179.3° | 180.0° |
| C12 | C18 | C8 | C9 | 1.3° | 0.2° |
| C12 | C18 | C8 | H27 | 180.0° | 179.9° |
| C12 | C18 | C8 | N2 | 179.2° | 180.0° |
| C18 | C12 | C11 | H22 | 179.4° | 180.0° |
| C9 | C8 | C18 | N2 | 179.5° | 179.8° |
| C9 | C8 | N2 | C7 | 45.0° | 0.0° |
| C9 | C8 | N2 | H20 | 76.7° | 179.9° |
| C9 | C8 | C18 | H27 | 178.7° | 179.8° |
| C18 | C8 | N2 | C7 | 135.5° | 179.8° |
| C18 | C8 | N2 | H20 | 102.8° | 0.3° |
| C18 | C8 | C9 | H21 | 180.0° | 179.8° |
| C8 | N2 | C7 | H20 | 121.7° | 180.0° |
| C8 | N2 | C7 | C6 | 175.3° | 180.0° |
| C8 | N2 | C7 | H4 | 54.5° | 60.0° |
| C8 | N2 | C7 | H5 | 64.0° | 60.0° |
| N2 | C8 | C9 | H21 | 0.6° | 0.0° |
| N2 | C8 | C18 | H27 | 0.8° | 0.0° |
| N2 | C7 | C6 | H4 | 120.7° | 120.0° |
| N2 | C7 | C6 | H5 | 120.7° | 120.0° |
| N2 | C7 | C6 | C19 | 92.5° | 90.0° |
| N2 | C7 | C6 | C5 | 87.3° | 90.0° |
| N2 | C7 | H4 | H5 | 117.7° | 120.0° |
| C7 | C6 | C19 | C5 | 179.8° | 180.0° |
| C7 | C6 | C19 | C20 | 179.7° | 179.6° |
| C7 | C6 | C5 | C4 | 179.8° | 180.0° |
| C7 | C6 | C5 | H3 | 0.2° | 0.0° |
| C6 | C7 | H4 | H5 | 117.7° | 120.0° |
| C6 | C7 | N2 | H20 | 63.0° | 0.0° |
| C7 | C6 | C19 | H28 | 0.3° | 0.0° |
| C6 | C19 | C20 | H28 | 180.0° | 179.6° |
| C19 | C6 | C5 | C4 | 0.4° | 0.0° |
| C6 | C19 | C20 | C21 | 0.3° | 0.7° |
| C19 | C6 | C5 | H3 | 179.6° | 180.0° |
| C19 | C6 | C7 | H4 | 28.2° | 150.0° |
| C19 | C6 | C7 | H5 | 146.7° | 30.0° |
| C6 | C19 | C20 | H11 | 179.8° | 180.0° |
| C5 | C6 | C19 | C20 | 0.5° | 0.3° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C21 | 0.1° | 0.0° |
| C6 | C5 | C4 | C3 | 178.7° | 179.7° |
| C5 | C6 | C7 | H4 | 151.9° | 30.0° |
| C5 | C6 | C7 | H5 | 33.4° | 150.0° |
| C5 | C6 | C19 | H28 | 179.5° | 179.9° |
| C19 | C20 | C21 | H11 | 180.0° | 179.4° |
| C19 | C20 | C21 | C4 | 0.1° | 0.6° |
| C19 | C20 | C21 | O3 | 180.0° | 179.4° |
| C5 | C4 | C21 | C20 | 0.1° | 0.3° |
| C5 | C4 | C21 | C3 | 178.8° | 179.7° |
| C5 | C4 | C21 | O3 | 180.0° | 179.7° |
| C5 | C4 | C3 | N1 | 142.8° | 105.5° |
| C5 | C4 | C3 | H18 | 96.8° | 134.6° |
| C5 | C4 | C3 | H19 | 22.4° | 14.6° |
| C20 | C21 | C4 | O3 | 179.9° | 180.0° |
| C20 | C21 | C4 | C3 | 178.9° | 180.0° |
| C21 | C20 | C19 | H28 | 179.8° | 179.7° |
| C20 | C21 | O3 | H29 | 180.0° | 94.7° |
| C21 | C4 | C3 | N1 | 38.4° | 74.3° |
| C21 | C4 | C5 | H3 | 179.9° | 180.0° |
| C4 | C21 | C20 | H11 | 179.9° | 180.0° |
| C21 | C4 | C3 | H18 | 82.0° | 45.7° |
| C21 | C4 | C3 | H19 | 158.8° | 165.7° |
| C4 | C21 | O3 | H29 | 0.1° | 85.3° |
| C3 | C4 | C21 | O3 | 1.2° | 0.0° |
| C4 | C3 | N1 | H18 | 120.4° | 120.0° |
| C4 | C3 | N1 | H19 | 120.4° | 120.0° |
| C4 | C3 | N1 | C2 | 62.5° | 160.4° |
| C4 | C3 | N1 | C1 | 174.7° | 75.7° |
| C3 | C4 | C5 | H3 | 1.3° | 0.3° |
| C4 | C3 | H18 | H19 | 118.8° | 120.0° |
| O3 | C21 | C20 | H11 | 0.0° | 0.0° |
| C3 | N1 | C2 | C1 | 122.2° | 123.9° |
| C3 | N1 | C1 | H12 | 180.0° | 178.6° |
| C3 | N1 | C1 | H13 | 60.0° | 61.4° |
| C3 | N1 | C1 | H14 | 60.0° | 58.6° |
| C3 | N1 | C2 | H15 | 180.0° | 60.0° |
| C3 | N1 | C2 | H16 | 60.0° | 60.0° |
| C3 | N1 | C2 | H17 | 60.0° | 180.0° |
| N1 | C3 | H18 | H19 | 118.8° | 120.0° |
| C2 | N1 | C1 | H12 | 57.8° | 54.7° |
| C2 | N1 | C1 | H13 | 177.8° | 174.7° |
| C2 | N1 | C1 | H14 | 62.2° | 65.3° |
| N1 | C2 | H15 | H16 | 120.0° | 120.1° |
| N1 | C2 | H15 | H17 | 120.0° | 120.0° |
| N1 | C2 | H16 | H17 | 120.0° | 120.0° |
| C2 | N1 | C3 | H18 | 177.1° | 40.4° |
| C2 | N1 | C3 | H19 | 57.9° | 79.5° |
| N1 | C1 | H12 | H13 | 120.0° | 120.0° |
| N1 | C1 | H12 | H14 | 120.0° | 120.0° |
| N1 | C1 | H13 | H14 | 120.0° | 120.0° |
| C1 | N1 | C2 | H15 | 57.9° | 63.9° |
| C1 | N1 | C2 | H16 | 62.1° | 176.0° |
| C1 | N1 | C2 | H17 | 177.8° | 56.0° |
| C1 | N1 | C3 | H18 | 54.3° | 164.4° |
| C1 | N1 | C3 | H19 | 64.9° | 44.4° |
| H4 | C7 | N2 | H20 | 176.2° | 120.0° |
| H5 | C7 | N2 | H20 | 57.7° | 120.0° |
| H6 | C15 | H7 | H8 | 120.0° | 120.0° |
| H9 | C17 | O2 | H26 | 59.4° | 60.0° |
| H10 | C17 | O2 | H26 | 59.4° | 60.0° |
| H11 | C20 | C19 | H28 | 0.2° | 0.4° |
| H12 | C1 | H13 | H14 | 120.0° | 120.0° |
| H15 | C2 | H16 | H17 | 120.0° | 119.9° |
| H23 | C16 | H24 | H25 | 120.0° | 120.0° |
