A1B9K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C17 | sing | 1.74Å | 1.75Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| N4 | C19 | sing | 1.37Å | 1.35Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.36Å | Aromatic |
| C19 | C21 | doub | 1.41Å | 1.40Å | Aromatic |
| N5 | C20 | doub | 1.30Å | 1.32Å | Aromatic |
| C16 | C15 | doub | 1.36Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.46Å | 1.41Å | Aromatic |
| C21 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C6 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| O1 | C5 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.54Å | |
| C6 | N2 | sing | 1.46Å | 1.45Å | |
| C5 | N1 | sing | 1.35Å | 1.33Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.52Å | |
| N1 | C4 | sing | 1.46Å | 1.45Å | |
| N2 | C7 | sing | 1.40Å | 1.39Å | |
| C7 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | N3 | sing | 1.48Å | 1.47Å | |
| N3 | C14 | sing | 1.48Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 1.01Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | 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 | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å | |
| N4 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C17 | C18 | 117.9° | 119.7° |
| CL1 | C17 | C16 | 120.3° | 119.7° |
| C17 | C18 | C19 | 117.2° | 119.7° |
| C18 | C17 | C16 | 121.8° | 120.6° |
| C17 | C18 | H24 | 121.4° | 120.1° |
| C18 | C19 | N4 | 130.9° | 133.8° |
| C18 | C19 | C21 | 122.3° | 119.4° |
| C19 | C18 | H24 | 121.4° | 120.1° |
| C17 | C16 | C15 | 120.8° | 120.6° |
| C17 | C16 | H23 | 119.6° | 119.7° |
| C19 | N4 | N5 | 111.1° | 109.0° |
| N4 | C19 | C21 | 106.8° | 106.8° |
| C19 | N4 | H25 | 124.5° | 125.5° |
| N4 | N5 | C20 | 106.8° | 110.1° |
| N5 | N4 | H25 | 124.5° | 125.5° |
| C19 | C21 | C20 | 104.7° | 106.3° |
| C19 | C21 | C15 | 119.7° | 119.8° |
| N5 | C20 | C21 | 110.6° | 107.8° |
| N5 | C20 | H10 | 124.7° | 126.1° |
| C16 | C15 | C21 | 118.0° | 119.8° |
| C16 | C15 | C6 | 122.6° | 120.1° |
| C15 | C16 | H23 | 119.6° | 119.7° |
| C20 | C21 | C15 | 135.5° | 133.9° |
| C21 | C20 | H10 | 124.7° | 126.1° |
| C21 | C15 | C6 | 118.8° | 120.1° |
| C15 | C6 | C5 | 110.9° | 109.5° |
| C15 | C6 | N2 | 113.4° | 109.5° |
| C15 | C6 | H6 | 105.8° | 109.4° |
| C1 | C2 | C3 | 111.5° | 109.5° |
| C1 | C2 | C4 | 110.4° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C1 | C2 | H14 | 107.7° | 109.5° |
| O1 | C5 | C6 | 121.6° | 120.0° |
| O1 | C5 | N1 | 122.5° | 120.0° |
| C5 | C6 | N2 | 113.7° | 109.5° |
| C6 | C5 | N1 | 115.9° | 120.0° |
| C5 | C6 | H6 | 105.6° | 109.5° |
| C6 | N2 | C7 | 123.5° | 120.0° |
| N2 | C6 | H6 | 106.7° | 109.5° |
| C6 | N2 | H18 | 105.9° | 120.0° |
| C5 | N1 | C4 | 124.7° | 120.0° |
| C5 | N1 | H1 | 117.7° | 120.0° |
| C3 | C2 | C4 | 111.7° | 109.5° |
| C3 | C2 | H14 | 107.7° | 109.4° |
| C2 | C3 | H15 | 109.5° | 109.4° |
| C2 | C3 | H16 | 109.4° | 109.5° |
| C2 | C3 | H17 | 109.5° | 109.5° |
| C2 | C4 | N1 | 108.7° | 109.4° |
| C2 | C4 | H4 | 109.7° | 109.5° |
| C2 | C4 | H5 | 109.7° | 109.4° |
| C4 | C2 | H14 | 107.7° | 109.5° |
| C4 | N1 | H1 | 117.6° | 120.1° |
| N1 | C4 | H4 | 109.6° | 109.5° |
| N1 | C4 | H5 | 109.7° | 109.5° |
| N2 | C7 | C12 | 120.3° | 120.1° |
| N2 | C7 | C8 | 118.9° | 120.1° |
| C7 | N2 | H18 | 105.8° | 120.0° |
| C12 | C7 | C8 | 120.6° | 119.9° |
| C7 | C12 | C11 | 118.4° | 120.0° |
| C7 | C12 | H20 | 120.8° | 120.0° |
| C7 | C8 | C9 | 120.2° | 119.9° |
| C7 | C8 | H7 | 119.9° | 120.0° |
| C12 | C11 | C10 | 120.8° | 120.0° |
| C12 | C11 | C13 | 129.5° | 131.7° |
| C11 | C12 | H20 | 120.8° | 120.0° |
| C8 | C9 | C10 | 119.2° | 120.1° |
| C9 | C8 | H7 | 119.9° | 120.0° |
| C8 | C9 | H19 | 120.4° | 120.0° |
| C10 | C11 | C13 | 109.7° | 108.2° |
| C11 | C10 | C9 | 120.8° | 120.1° |
| C11 | C10 | C14 | 109.7° | 108.2° |
| C11 | C13 | N3 | 102.4° | 105.7° |
| C11 | C13 | H8 | 111.2° | 110.3° |
| C11 | C13 | H9 | 111.2° | 110.3° |
| C9 | C10 | C14 | 129.3° | 131.7° |
| C10 | C9 | H19 | 120.4° | 119.9° |
| C10 | C14 | N3 | 102.2° | 105.7° |
| C10 | C14 | H21 | 111.3° | 110.2° |
| C10 | C14 | H22 | 111.3° | 110.2° |
| C13 | N3 | C14 | 109.7° | 103.9° |
| C13 | N3 | H2 | 109.4° | 111.0° |
| N3 | C13 | H8 | 111.2° | 110.2° |
| N3 | C13 | H9 | 111.2° | 110.2° |
| C14 | N3 | H2 | 109.4° | 111.0° |
| N3 | C14 | H21 | 111.2° | 110.2° |
| N3 | C14 | H22 | 111.3° | 110.2° |
| H4 | C4 | H5 | 109.4° | 109.5° |
| H8 | C13 | H9 | 109.5° | 110.2° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H13 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.4° |
| H15 | C3 | H17 | 109.4° | 109.5° |
| H16 | C3 | H17 | 109.5° | 109.5° |
| H21 | C14 | H22 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C17 | C18 | C16 | 179.4° | 180.0° |
| CL1 | C17 | C18 | C19 | 176.4° | 179.7° |
| CL1 | C17 | C16 | C15 | 177.2° | 180.0° |
| CL1 | C17 | C16 | H23 | 2.7° | 0.0° |
| CL1 | C17 | C18 | H24 | 3.6° | 0.1° |
| C17 | C18 | C19 | H24 | 180.0° | 179.6° |
| C17 | C18 | C19 | N4 | 178.3° | 180.0° |
| C17 | C18 | C19 | C21 | 3.8° | 0.3° |
| C18 | C17 | C16 | C15 | 2.1° | 0.0° |
| C18 | C17 | C16 | H23 | 177.9° | 179.9° |
| C19 | C18 | C17 | C16 | 3.0° | 0.3° |
| C18 | C19 | N4 | C21 | 178.1° | 179.8° |
| C18 | C19 | N4 | N5 | 176.7° | 180.0° |
| C18 | C19 | C21 | C20 | 177.2° | 180.0° |
| C18 | C19 | C21 | C15 | 3.7° | 0.1° |
| C18 | C19 | N4 | H25 | 3.3° | 0.0° |
| C17 | C16 | C15 | H23 | 180.0° | 179.9° |
| C17 | C16 | C15 | C21 | 1.9° | 0.4° |
| C17 | C16 | C15 | C6 | 173.1° | 180.0° |
| C16 | C17 | C18 | H24 | 177.0° | 179.9° |
| C19 | N4 | N5 | H25 | 180.0° | 179.9° |
| C19 | N4 | N5 | C20 | 1.1° | 0.2° |
| N4 | C19 | C21 | C20 | 1.1° | 0.2° |
| N4 | C19 | C21 | C15 | 177.9° | 179.7° |
| N4 | C19 | C18 | H24 | 1.7° | 0.4° |
| N5 | N4 | C19 | C21 | 1.4° | 0.2° |
| N4 | N5 | C20 | C21 | 0.3° | 0.1° |
| N4 | N5 | C20 | H10 | 179.7° | 179.8° |
| C19 | C21 | C20 | N5 | 0.5° | 0.1° |
| C19 | C21 | C15 | C16 | 2.6° | 0.4° |
| C19 | C21 | C20 | C15 | 178.9° | 179.9° |
| C19 | C21 | C15 | C6 | 174.2° | 180.0° |
| C19 | C21 | C20 | H10 | 179.4° | 180.0° |
| C21 | C19 | C18 | H24 | 176.2° | 179.9° |
| C21 | C19 | N4 | H25 | 178.6° | 179.8° |
| N5 | C20 | C21 | H10 | 180.0° | 179.9° |
| N5 | C20 | C21 | C15 | 178.4° | 179.9° |
| C20 | N5 | N4 | H25 | 178.9° | 179.9° |
| C16 | C15 | C21 | C20 | 178.6° | 179.7° |
| C16 | C15 | C21 | C6 | 171.6° | 179.6° |
| C16 | C15 | C6 | C5 | 54.3° | 99.7° |
| C16 | C15 | C6 | N2 | 75.0° | 20.3° |
| C16 | C15 | C6 | H6 | 168.4° | 140.3° |
| C20 | C21 | C15 | C6 | 7.1° | 0.1° |
| C21 | C15 | C6 | C5 | 116.8° | 79.9° |
| C21 | C15 | C6 | N2 | 113.9° | 160.0° |
| C21 | C15 | C6 | H6 | 2.7° | 40.1° |
| C15 | C21 | C20 | H10 | 1.7° | 0.1° |
| C21 | C15 | C16 | H23 | 178.1° | 179.7° |
| C15 | C6 | C5 | O1 | 54.2° | 120.0° |
| C15 | C6 | C5 | N2 | 129.2° | 120.0° |
| C15 | C6 | C5 | H6 | 114.2° | 120.0° |
| C15 | C6 | N2 | H6 | 116.1° | 120.0° |
| C15 | C6 | C5 | N1 | 128.0° | 60.0° |
| C15 | C6 | N2 | C7 | 171.5° | 85.0° |
| C15 | C6 | N2 | H18 | 49.6° | 95.0° |
| C6 | C15 | C16 | H23 | 6.9° | 0.1° |
| C1 | C2 | C3 | C4 | 124.0° | 120.0° |
| C1 | C2 | C3 | H14 | 117.9° | 120.0° |
| C1 | C2 | C4 | H14 | 117.4° | 120.0° |
| C1 | C2 | C4 | N1 | 85.7° | 65.1° |
| C1 | C2 | C4 | H4 | 154.4° | 55.0° |
| C1 | C2 | C4 | H5 | 34.2° | 175.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.1° |
| C1 | C2 | C3 | H15 | 180.0° | 60.0° |
| C1 | C2 | C3 | H16 | 60.0° | 179.9° |
| C1 | C2 | C3 | H17 | 60.0° | 60.0° |
| O1 | C5 | C6 | N1 | 177.8° | 180.0° |
| O1 | C5 | C6 | N2 | 75.0° | 0.0° |
| O1 | C5 | N1 | C4 | 158.6° | 0.1° |
| O1 | C5 | N1 | H1 | 21.4° | 179.7° |
| O1 | C5 | C6 | H6 | 168.4° | 120.0° |
| C5 | C6 | N2 | H6 | 116.0° | 120.0° |
| C6 | C5 | N1 | C4 | 23.6° | 180.0° |
| C5 | C6 | N2 | C7 | 60.6° | 155.0° |
| C6 | C5 | N1 | H1 | 156.4° | 0.3° |
| C5 | C6 | N2 | H18 | 177.5° | 25.0° |
| N2 | C6 | C5 | N1 | 102.8° | 180.0° |
| C6 | N2 | C7 | H18 | 121.9° | 180.0° |
| C6 | N2 | C7 | C12 | 83.2° | 180.0° |
| C6 | N2 | C7 | C8 | 102.5° | 0.0° |
| C5 | N1 | C4 | C2 | 111.9° | 179.7° |
| C5 | N1 | C4 | H1 | 180.0° | 179.6° |
| C5 | N1 | C4 | H4 | 128.2° | 59.7° |
| C5 | N1 | C4 | H5 | 8.0° | 60.4° |
| N1 | C5 | C6 | H6 | 13.8° | 60.0° |
| C3 | C2 | C4 | H14 | 118.0° | 120.0° |
| C3 | C2 | C4 | N1 | 149.7° | 174.9° |
| C3 | C2 | C4 | H4 | 29.8° | 65.0° |
| C3 | C2 | C4 | H5 | 90.4° | 55.0° |
| C3 | C2 | C1 | H11 | 180.0° | 180.0° |
| C3 | C2 | C1 | H12 | 60.0° | 60.1° |
| C3 | C2 | C1 | H13 | 60.0° | 60.0° |
| C2 | C3 | H15 | H16 | 120.0° | 119.9° |
| C2 | C3 | H15 | H17 | 120.0° | 120.0° |
| C2 | C3 | H16 | H17 | 120.0° | 120.0° |
| C2 | C4 | N1 | H4 | 119.9° | 120.0° |
| C2 | C4 | N1 | H5 | 119.9° | 119.9° |
| C2 | C4 | N1 | H1 | 68.1° | 0.1° |
| C2 | C4 | H4 | H5 | 120.4° | 120.0° |
| C4 | C2 | C1 | H11 | 55.3° | 60.0° |
| C4 | C2 | C1 | H12 | 64.7° | 60.0° |
| C4 | C2 | C1 | H13 | 175.3° | 180.0° |
| C4 | C2 | C3 | H15 | 56.0° | 60.0° |
| C4 | C2 | C3 | H16 | 176.0° | 59.9° |
| C4 | C2 | C3 | H17 | 64.0° | 180.0° |
| N1 | C4 | H4 | H5 | 120.3° | 120.0° |
| N1 | C4 | C2 | H14 | 31.6° | 55.0° |
| N2 | C7 | C12 | C8 | 174.2° | 180.0° |
| N2 | C7 | C12 | C11 | 176.3° | 180.0° |
| N2 | C7 | C8 | C9 | 177.9° | 180.0° |
| C7 | N2 | C6 | H6 | 55.4° | 35.0° |
| N2 | C7 | C8 | H7 | 2.1° | 0.0° |
| N2 | C7 | C12 | H20 | 3.7° | 0.0° |
| C7 | C12 | C11 | H20 | 180.0° | 180.0° |
| C12 | C7 | C8 | C9 | 3.6° | 0.0° |
| C7 | C12 | C11 | C10 | 1.6° | 0.0° |
| C7 | C12 | C11 | C13 | 178.6° | 180.0° |
| C12 | C7 | C8 | H7 | 176.4° | 180.0° |
| C12 | C7 | N2 | H18 | 154.9° | 0.0° |
| C8 | C7 | C12 | C11 | 2.1° | 0.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 4.4° | 0.0° |
| C8 | C7 | N2 | H18 | 19.5° | 180.0° |
| C7 | C8 | C9 | H19 | 175.6° | 180.0° |
| C8 | C7 | C12 | H20 | 177.9° | 179.9° |
| C12 | C11 | C10 | C13 | 179.8° | 180.0° |
| C12 | C11 | C10 | C9 | 2.6° | 0.0° |
| C12 | C11 | C10 | C14 | 178.0° | 180.0° |
| C12 | C11 | C13 | N3 | 166.8° | 162.5° |
| C12 | C11 | C13 | H8 | 48.0° | 78.5° |
| C12 | C11 | C13 | H9 | 74.3° | 43.4° |
| C8 | C9 | C10 | C11 | 4.0° | 0.0° |
| C8 | C9 | C10 | H19 | 180.0° | 180.0° |
| C8 | C9 | C10 | C14 | 178.4° | 180.0° |
| C11 | C10 | C9 | C14 | 174.4° | 179.9° |
| C10 | C11 | C13 | N3 | 13.0° | 17.5° |
| C11 | C10 | C14 | N3 | 16.4° | 17.6° |
| C10 | C11 | C13 | H8 | 131.8° | 101.5° |
| C10 | C11 | C13 | H9 | 105.9° | 136.6° |
| C11 | C10 | C9 | H19 | 176.0° | 179.9° |
| C10 | C11 | C12 | H20 | 178.4° | 179.9° |
| C11 | C10 | C14 | H21 | 102.4° | 136.6° |
| C11 | C10 | C14 | H22 | 135.2° | 101.5° |
| C13 | C11 | C10 | C9 | 177.6° | 180.0° |
| C13 | C11 | C10 | C14 | 2.2° | 0.0° |
| C11 | C13 | N3 | H8 | 118.9° | 119.1° |
| C11 | C13 | N3 | H9 | 118.9° | 119.1° |
| C11 | C13 | N3 | C14 | 23.9° | 27.7° |
| C11 | C13 | N3 | H2 | 96.1° | 91.7° |
| C11 | C13 | H8 | H9 | 123.3° | 122.0° |
| C13 | C11 | C12 | H20 | 1.4° | 0.1° |
| C9 | C10 | C14 | N3 | 168.7° | 162.5° |
| C10 | C9 | C8 | H7 | 175.6° | 180.0° |
| C9 | C10 | C14 | H21 | 72.5° | 43.4° |
| C9 | C10 | C14 | H22 | 49.9° | 78.5° |
| C10 | C14 | N3 | C13 | 25.1° | 27.7° |
| C10 | C14 | N3 | H21 | 118.8° | 119.1° |
| C10 | C14 | N3 | H22 | 118.8° | 119.1° |
| C10 | C14 | N3 | H2 | 94.9° | 91.7° |
| C14 | C10 | C9 | H19 | 1.6° | 0.0° |
| C10 | C14 | H21 | H22 | 123.4° | 121.9° |
| C13 | N3 | C14 | H2 | 120.0° | 119.4° |
| N3 | C13 | H8 | H9 | 123.2° | 121.8° |
| C13 | N3 | C14 | H21 | 93.7° | 146.8° |
| C13 | N3 | C14 | H22 | 143.9° | 91.4° |
| C14 | N3 | C13 | H8 | 142.8° | 91.4° |
| C14 | N3 | C13 | H9 | 95.0° | 146.8° |
| N3 | C14 | H21 | H22 | 123.4° | 121.8° |
| H1 | N1 | C4 | H4 | 51.8° | 119.9° |
| H1 | N1 | C4 | H5 | 172.0° | 120.0° |
| H2 | N3 | C13 | H8 | 22.8° | 149.2° |
| H2 | N3 | C13 | H9 | 145.0° | 27.4° |
| H2 | N3 | C14 | H21 | 146.2° | 27.4° |
| H2 | N3 | C14 | H22 | 23.9° | 149.2° |
| H4 | C4 | C2 | H14 | 88.2° | 175.0° |
| H5 | C4 | C2 | H14 | 151.5° | 65.0° |
| H6 | C6 | N2 | H18 | 66.5° | 145.0° |
| H7 | C8 | C9 | H19 | 4.4° | 0.0° |
| H11 | C1 | H12 | H13 | 120.0° | 119.9° |
| H11 | C1 | C2 | H14 | 62.1° | 60.0° |
| H12 | C1 | C2 | H14 | 177.9° | 180.0° |
| H13 | C1 | C2 | H14 | 57.9° | 59.9° |
| H14 | C2 | C3 | H15 | 62.1° | 180.0° |
| H14 | C2 | C3 | H16 | 57.9° | 60.1° |
| H14 | C2 | C3 | H17 | 178.0° | 60.0° |
| H15 | C3 | H16 | H17 | 120.0° | 120.1° |
