A1BGJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C14 | sing | 1.53Å | 1.53Å | |
| C17 | C14 | sing | 1.53Å | 1.54Å | |
| C17 | O2 | sing | 1.43Å | 1.42Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | N3 | sing | 1.46Å | 1.49Å | |
| N3 | C13 | sing | 1.35Å | 1.33Å | |
| C13 | O1 | doub | 1.22Å | 1.23Å | |
| C13 | C12 | sing | 1.48Å | 1.51Å | |
| CL1 | C10 | sing | 1.74Å | 1.77Å | |
| C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | N2 | sing | 1.37Å | 1.38Å | |
| N2 | C7 | doub | 1.30Å | 1.45Å | |
| C7 | C6 | sing | 1.47Å | 1.50Å | |
| C6 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | 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 | 1.46Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| O2 | H24 | sing | 0.97Å | 0.95Å | |
| C18 | H25 | sing | 1.08Å | 1.08Å | |
| C19 | H26 | sing | 1.08Å | 1.08Å | |
| O3 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C14 | C17 | 108.8° | 109.5° |
| C16 | C14 | C15 | 109.7° | 109.4° |
| C16 | C14 | N3 | 108.1° | 109.4° |
| C14 | C16 | H21 | 109.5° | 109.4° |
| C14 | C16 | H22 | 109.4° | 109.5° |
| C14 | C16 | H23 | 109.5° | 109.4° |
| C14 | C17 | O2 | 114.2° | 109.5° |
| C17 | C14 | C15 | 111.2° | 109.5° |
| C17 | C14 | N3 | 109.5° | 109.5° |
| C14 | C17 | H8 | 108.3° | 109.5° |
| C14 | C17 | H9 | 108.3° | 109.5° |
| O2 | C17 | H8 | 108.3° | 109.5° |
| O2 | C17 | H9 | 108.3° | 109.5° |
| C17 | O2 | H24 | 109.5° | 114.0° |
| C15 | C14 | N3 | 109.6° | 109.5° |
| C14 | C15 | H5 | 109.5° | 109.5° |
| C14 | C15 | H6 | 109.5° | 109.5° |
| C14 | C15 | H7 | 109.5° | 109.4° |
| C14 | N3 | C13 | 126.7° | 120.0° |
| C14 | N3 | H2 | 116.6° | 120.0° |
| N3 | C13 | O1 | 122.3° | 120.0° |
| N3 | C13 | C12 | 117.1° | 120.0° |
| C13 | N3 | H2 | 116.7° | 120.0° |
| O1 | C13 | C12 | 120.7° | 120.0° |
| C13 | C12 | C11 | 121.9° | 120.1° |
| C13 | C12 | C18 | 118.9° | 120.0° |
| CL1 | C10 | C11 | 121.7° | 119.9° |
| CL1 | C10 | C9 | 116.6° | 119.9° |
| C12 | C11 | C10 | 119.7° | 120.2° |
| C11 | C12 | C18 | 119.2° | 119.9° |
| C12 | C11 | H20 | 120.1° | 120.0° |
| C11 | C10 | C9 | 121.7° | 120.3° |
| C10 | C11 | H20 | 120.2° | 119.9° |
| C12 | C18 | C8 | 120.2° | 119.7° |
| C12 | C18 | H25 | 119.9° | 120.2° |
| C10 | C9 | C8 | 119.1° | 120.1° |
| C10 | C9 | H19 | 120.5° | 120.0° |
| C18 | C8 | C9 | 120.1° | 119.9° |
| C18 | C8 | N2 | 121.1° | 120.0° |
| C8 | C18 | H25 | 119.9° | 120.1° |
| C9 | C8 | N2 | 118.8° | 120.1° |
| C8 | C9 | H19 | 120.4° | 119.9° |
| C8 | N2 | C7 | 121.3° | 120.0° |
| N2 | C7 | C6 | 115.3° | 120.0° |
| N2 | C7 | H4 | 122.4° | 120.0° |
| C7 | C6 | C19 | 120.6° | 120.1° |
| C7 | C6 | C5 | 120.7° | 120.1° |
| C6 | C7 | H4 | 122.3° | 120.0° |
| C19 | C6 | C5 | 118.6° | 119.8° |
| C6 | C19 | C20 | 121.1° | 119.8° |
| C6 | C19 | H26 | 119.5° | 120.1° |
| C6 | C5 | C4 | 121.5° | 119.9° |
| C6 | C5 | H3 | 119.2° | 120.0° |
| C19 | C20 | C21 | 119.7° | 120.1° |
| C19 | C20 | H10 | 120.1° | 119.9° |
| C20 | C19 | H26 | 119.5° | 120.1° |
| C5 | C4 | C21 | 118.5° | 120.1° |
| C5 | C4 | C3 | 120.9° | 120.0° |
| C4 | C5 | H3 | 119.3° | 120.1° |
| C20 | C21 | C4 | 120.5° | 120.2° |
| C20 | C21 | O3 | 119.6° | 119.9° |
| C21 | C20 | H10 | 120.1° | 119.9° |
| C21 | C4 | C3 | 120.6° | 119.9° |
| C4 | C21 | O3 | 119.8° | 119.9° |
| C4 | C3 | N1 | 112.1° | 109.5° |
| C4 | C3 | H17 | 108.8° | 109.4° |
| C4 | C3 | H18 | 108.8° | 109.5° |
| C21 | O3 | H27 | 109.5° | 114.0° |
| C3 | N1 | C2 | 110.7° | 111.0° |
| C3 | N1 | C1 | 110.8° | 111.0° |
| N1 | C3 | H17 | 108.8° | 109.5° |
| N1 | C3 | H18 | 108.8° | 109.5° |
| C2 | N1 | C1 | 111.1° | 111.0° |
| N1 | C2 | H14 | 109.5° | 109.5° |
| N1 | C2 | H15 | 109.5° | 109.5° |
| N1 | C2 | H16 | 109.5° | 109.5° |
| N1 | C1 | H11 | 109.5° | 109.5° |
| N1 | C1 | H12 | 109.5° | 109.5° |
| N1 | C1 | H13 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.4° |
| H5 | C15 | H7 | 109.5° | 109.4° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.4° |
| H14 | C2 | H15 | 109.5° | 109.5° |
| H14 | C2 | H16 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.4° | 109.5° |
| H17 | C3 | H18 | 109.5° | 109.5° |
| H21 | C16 | H22 | 109.5° | 109.6° |
| H21 | C16 | H23 | 109.5° | 109.4° |
| H22 | C16 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C14 | C17 | C15 | 120.9° | 120.0° |
| C16 | C14 | C17 | N3 | 117.9° | 120.0° |
| C16 | C14 | C17 | O2 | 143.2° | 60.0° |
| C16 | C14 | C15 | N3 | 118.5° | 119.9° |
| C16 | C14 | N3 | C13 | 176.4° | 60.0° |
| C16 | C14 | N3 | H2 | 3.6° | 120.1° |
| C16 | C14 | C15 | H5 | 180.0° | 60.1° |
| C16 | C14 | C15 | H6 | 60.0° | 59.9° |
| C16 | C14 | C15 | H7 | 60.0° | 180.0° |
| C16 | C14 | C17 | H8 | 22.5° | 180.0° |
| C16 | C14 | C17 | H9 | 96.0° | 60.0° |
| C14 | C16 | H21 | H22 | 120.0° | 120.1° |
| C14 | C16 | H21 | H23 | 120.0° | 119.9° |
| C14 | C16 | H22 | H23 | 120.0° | 120.0° |
| C14 | C17 | O2 | H8 | 120.7° | 120.0° |
| C14 | C17 | O2 | H9 | 120.7° | 120.0° |
| C17 | C14 | C15 | N3 | 121.2° | 120.1° |
| C17 | C14 | N3 | C13 | 65.2° | 180.0° |
| C17 | C14 | N3 | H2 | 114.7° | 0.1° |
| C17 | C14 | C15 | H5 | 59.7° | 60.0° |
| C17 | C14 | C15 | H6 | 179.7° | 180.0° |
| C17 | C14 | C15 | H7 | 60.3° | 60.0° |
| C14 | C17 | H8 | H9 | 117.8° | 120.0° |
| C17 | C14 | C16 | H21 | 180.0° | 59.9° |
| C17 | C14 | C16 | H22 | 60.0° | 180.0° |
| C17 | C14 | C16 | H23 | 60.0° | 60.0° |
| C14 | C17 | O2 | H24 | 180.0° | 180.0° |
| O2 | C17 | C14 | C15 | 22.3° | 60.0° |
| O2 | C17 | C14 | N3 | 98.9° | 180.0° |
| O2 | C17 | H8 | H9 | 117.8° | 120.0° |
| C15 | C14 | N3 | C13 | 57.0° | 59.9° |
| C15 | C14 | N3 | H2 | 123.0° | 120.0° |
| C14 | C15 | H5 | H6 | 120.0° | 120.1° |
| C14 | C15 | H5 | H7 | 120.0° | 119.9° |
| C14 | C15 | H6 | H7 | 120.0° | 120.0° |
| C15 | C14 | C17 | H8 | 98.4° | 60.0° |
| C15 | C14 | C17 | H9 | 143.1° | 180.0° |
| C15 | C14 | C16 | H21 | 58.2° | 180.0° |
| C15 | C14 | C16 | H22 | 178.2° | 59.9° |
| C15 | C14 | C16 | H23 | 61.8° | 60.0° |
| C14 | N3 | C13 | H2 | 180.0° | 179.9° |
| C14 | N3 | C13 | O1 | 11.1° | 0.0° |
| C14 | N3 | C13 | C12 | 169.8° | 180.0° |
| N3 | C14 | C15 | H5 | 61.5° | 180.0° |
| N3 | C14 | C15 | H6 | 58.5° | 60.0° |
| N3 | C14 | C15 | H7 | 178.5° | 60.1° |
| N3 | C14 | C17 | H8 | 140.4° | 60.0° |
| N3 | C14 | C17 | H9 | 21.8° | 60.0° |
| N3 | C14 | C16 | H21 | 61.2° | 60.1° |
| N3 | C14 | C16 | H22 | 58.8° | 60.0° |
| N3 | C14 | C16 | H23 | 178.8° | 180.0° |
| N3 | C13 | O1 | C12 | 179.1° | 180.0° |
| N3 | C13 | C12 | C11 | 11.0° | 0.0° |
| N3 | C13 | C12 | C18 | 168.5° | 179.8° |
| O1 | C13 | C12 | C11 | 169.9° | 180.0° |
| O1 | C13 | C12 | C18 | 10.6° | 0.2° |
| O1 | C13 | N3 | H2 | 168.9° | 180.0° |
| C13 | C12 | C11 | C18 | 179.5° | 179.8° |
| C13 | C12 | C11 | C10 | 179.6° | 180.0° |
| C13 | C12 | C18 | C8 | 179.6° | 179.7° |
| C12 | C13 | N3 | H2 | 10.2° | 0.0° |
| C13 | C12 | C11 | H20 | 0.4° | 0.2° |
| C13 | C12 | C18 | H25 | 0.3° | 0.3° |
| CL1 | C10 | C11 | C12 | 179.9° | 179.8° |
| CL1 | C10 | C11 | C9 | 179.8° | 180.0° |
| CL1 | C10 | C9 | C8 | 179.9° | 180.0° |
| CL1 | C10 | C9 | H19 | 0.1° | 0.0° |
| CL1 | C10 | C11 | H20 | 0.1° | 0.0° |
| C12 | C11 | C10 | H20 | 180.0° | 179.8° |
| C12 | C11 | C10 | C9 | 0.1° | 0.2° |
| C11 | C12 | C18 | C8 | 0.1° | 0.1° |
| C11 | C12 | C18 | H25 | 179.9° | 179.9° |
| C10 | C11 | C12 | C18 | 0.1° | 0.2° |
| C11 | C10 | C9 | C8 | 0.3° | 0.0° |
| C11 | C10 | C9 | H19 | 179.7° | 180.0° |
| C12 | C18 | C8 | H25 | 180.0° | 180.0° |
| C12 | C18 | C8 | C9 | 0.1° | 0.3° |
| C12 | C18 | C8 | N2 | 179.7° | 180.0° |
| C18 | C12 | C11 | H20 | 179.9° | 180.0° |
| C10 | C9 | C8 | C18 | 0.3° | 0.3° |
| C10 | C9 | C8 | H19 | 180.0° | 180.0° |
| C10 | C9 | C8 | N2 | 179.9° | 180.0° |
| C9 | C10 | C11 | H20 | 179.9° | 180.0° |
| C18 | C8 | C9 | N2 | 179.6° | 179.7° |
| C18 | C8 | N2 | C7 | 138.7° | 134.7° |
| C18 | C8 | C9 | H19 | 179.7° | 179.7° |
| C9 | C8 | N2 | C7 | 40.9° | 44.9° |
| C9 | C8 | C18 | H25 | 179.9° | 179.7° |
| C8 | N2 | C7 | C6 | 173.5° | 180.0° |
| C8 | N2 | C7 | H4 | 6.5° | 0.1° |
| N2 | C8 | C9 | H19 | 0.1° | 0.1° |
| N2 | C8 | C18 | H25 | 0.3° | 0.0° |
| N2 | C7 | C6 | H4 | 180.0° | 179.9° |
| N2 | C7 | C6 | C19 | 89.2° | 0.1° |
| N2 | C7 | C6 | C5 | 91.4° | 180.0° |
| C7 | C6 | C19 | C5 | 179.4° | 180.0° |
| C7 | C6 | C19 | C20 | 179.6° | 179.8° |
| C7 | C6 | C5 | C4 | 179.2° | 180.0° |
| C7 | C6 | C5 | H3 | 0.7° | 0.0° |
| C7 | C6 | C19 | H26 | 0.4° | 0.0° |
| C6 | C19 | C20 | H26 | 180.0° | 179.8° |
| C19 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C19 | C20 | C21 | 0.2° | 0.4° |
| C19 | C6 | C5 | H3 | 179.9° | 179.9° |
| C19 | C6 | C7 | H4 | 90.8° | 180.0° |
| C6 | C19 | C20 | H10 | 179.7° | 180.0° |
| C5 | C6 | C19 | C20 | 0.2° | 0.2° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C21 | 0.4° | 0.1° |
| C6 | C5 | C4 | C3 | 179.6° | 179.7° |
| C5 | C6 | C7 | H4 | 88.5° | 0.0° |
| C5 | C6 | C19 | H26 | 179.7° | 180.0° |
| C19 | C20 | C21 | H10 | 180.0° | 179.6° |
| C19 | C20 | C21 | C4 | 0.1° | 0.5° |
| C19 | C20 | C21 | O3 | 179.8° | 179.5° |
| C5 | C4 | C21 | C20 | 0.4° | 0.3° |
| C5 | C4 | C21 | C3 | 179.9° | 179.7° |
| C5 | C4 | C21 | O3 | 179.8° | 179.7° |
| C5 | C4 | C3 | N1 | 125.0° | 105.3° |
| C5 | C4 | C3 | H17 | 114.6° | 14.7° |
| C5 | C4 | C3 | H18 | 4.6° | 134.7° |
| C20 | C21 | C4 | O3 | 179.7° | 180.0° |
| C20 | C21 | C4 | C3 | 179.6° | 180.0° |
| C21 | C20 | C19 | H26 | 179.7° | 179.8° |
| C20 | C21 | O3 | H27 | 180.0° | 90.1° |
| C21 | C4 | C3 | N1 | 54.9° | 75.0° |
| C21 | C4 | C5 | H3 | 179.6° | 180.0° |
| C4 | C21 | C20 | H10 | 179.9° | 179.9° |
| C21 | C4 | C3 | H17 | 65.4° | 165.0° |
| C21 | C4 | C3 | H18 | 175.3° | 45.0° |
| C4 | C21 | O3 | H27 | 0.3° | 89.9° |
| C3 | C4 | C21 | O3 | 0.1° | 0.0° |
| C4 | C3 | N1 | H17 | 120.4° | 120.0° |
| C4 | C3 | N1 | H18 | 120.4° | 120.0° |
| C4 | C3 | N1 | C2 | 69.7° | 66.0° |
| C4 | C3 | N1 | C1 | 166.6° | 170.0° |
| C3 | C4 | C5 | H3 | 0.4° | 0.4° |
| C4 | C3 | H17 | H18 | 118.8° | 120.0° |
| O3 | C21 | C20 | H10 | 0.2° | 0.1° |
| C3 | N1 | C2 | C1 | 123.5° | 124.0° |
| C3 | N1 | C1 | H11 | 180.0° | 180.0° |
| C3 | N1 | C1 | H12 | 60.0° | 60.0° |
| C3 | N1 | C1 | H13 | 60.0° | 60.0° |
| C3 | N1 | C2 | H14 | 180.0° | 64.0° |
| C3 | N1 | C2 | H15 | 60.0° | 56.1° |
| C3 | N1 | C2 | H16 | 60.0° | 176.0° |
| N1 | C3 | H17 | H18 | 118.8° | 120.1° |
| C2 | N1 | C1 | H11 | 56.5° | 56.0° |
| C2 | N1 | C1 | H12 | 176.5° | 176.0° |
| C2 | N1 | C1 | H13 | 63.5° | 64.0° |
| N1 | C2 | H14 | H15 | 120.0° | 120.0° |
| N1 | C2 | H14 | H16 | 120.0° | 120.0° |
| N1 | C2 | H15 | H16 | 120.0° | 120.0° |
| C2 | N1 | C3 | H17 | 169.9° | 53.9° |
| C2 | N1 | C3 | H18 | 50.7° | 174.0° |
| N1 | C1 | H11 | H12 | 120.0° | 120.0° |
| N1 | C1 | H11 | H13 | 120.0° | 120.0° |
| N1 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | N1 | C2 | H14 | 56.5° | 60.0° |
| C1 | N1 | C2 | H15 | 63.5° | 180.0° |
| C1 | N1 | C2 | H16 | 176.5° | 60.0° |
| C1 | N1 | C3 | H17 | 46.2° | 70.0° |
| C1 | N1 | C3 | H18 | 73.0° | 50.0° |
| H5 | C15 | H6 | H7 | 120.0° | 120.0° |
| H8 | C17 | O2 | H24 | 59.3° | 60.0° |
| H9 | C17 | O2 | H24 | 59.3° | 60.0° |
| H10 | C20 | C19 | H26 | 0.3° | 0.2° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H14 | C2 | H15 | H16 | 120.0° | 120.0° |
| H21 | C16 | H22 | H23 | 120.0° | 120.0° |
