A1B9B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C16 | sing | 1.74Å | 1.75Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| N4 | C18 | sing | 1.37Å | 1.35Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C20 | doub | 1.41Å | 1.40Å | Aromatic |
| N5 | C19 | doub | 1.30Å | 1.32Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.46Å | 1.41Å | Aromatic |
| C20 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C5 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| O1 | C4 | doub | 1.21Å | 1.23Å | |
| C5 | C4 | sing | 1.51Å | 1.54Å | |
| C5 | N2 | sing | 1.46Å | 1.45Å | |
| C4 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| N2 | C6 | sing | 1.40Å | 1.39Å | |
| C6 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | N3 | sing | 1.48Å | 1.47Å | |
| N3 | C13 | sing | 1.48Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 1.01Å | 1.00Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | 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 | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C16 | C17 | 118.2° | 119.7° |
| CL1 | C16 | C15 | 119.7° | 119.7° |
| C16 | C17 | C18 | 117.1° | 119.8° |
| C17 | C16 | C15 | 122.1° | 120.6° |
| C16 | C17 | H10 | 121.5° | 120.1° |
| C17 | C18 | N4 | 130.9° | 133.8° |
| C17 | C18 | C20 | 122.3° | 119.4° |
| C18 | C17 | H10 | 121.4° | 120.1° |
| C18 | N4 | N5 | 111.1° | 109.1° |
| N4 | C18 | C20 | 106.9° | 106.7° |
| C18 | N4 | H22 | 124.5° | 125.4° |
| N4 | N5 | C19 | 106.7° | 110.1° |
| N5 | N4 | H22 | 124.4° | 125.5° |
| C16 | C15 | C14 | 120.7° | 120.7° |
| C16 | C15 | H9 | 119.6° | 119.7° |
| C18 | C20 | C19 | 104.6° | 106.3° |
| C18 | C20 | C14 | 119.6° | 119.8° |
| N5 | C19 | C20 | 110.7° | 107.8° |
| N5 | C19 | H23 | 124.7° | 126.1° |
| C15 | C14 | C20 | 118.1° | 119.8° |
| C15 | C14 | C5 | 121.7° | 120.1° |
| C14 | C15 | H9 | 119.7° | 119.7° |
| C19 | C20 | C14 | 135.8° | 133.9° |
| C20 | C19 | H23 | 124.6° | 126.1° |
| C20 | C14 | C5 | 120.0° | 120.1° |
| C14 | C5 | C4 | 110.2° | 109.4° |
| C14 | C5 | N2 | 115.5° | 109.5° |
| C14 | C5 | H4 | 107.1° | 109.5° |
| C1 | C2 | C3 | 112.0° | 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 | 108.8° | 109.5° |
| C1 | C2 | H15 | 108.8° | 109.5° |
| C2 | C3 | N1 | 112.8° | 109.5° |
| C3 | C2 | H14 | 108.8° | 109.4° |
| C3 | C2 | H15 | 108.8° | 109.5° |
| C2 | C3 | H16 | 108.6° | 109.5° |
| C2 | C3 | H17 | 108.6° | 109.4° |
| O1 | C4 | C5 | 120.9° | 120.0° |
| O1 | C4 | N1 | 123.9° | 120.0° |
| C4 | C5 | N2 | 108.8° | 109.5° |
| C5 | C4 | N1 | 115.3° | 120.0° |
| C4 | C5 | H4 | 106.9° | 109.5° |
| C5 | N2 | C6 | 120.7° | 120.0° |
| N2 | C5 | H4 | 108.0° | 109.5° |
| C5 | N2 | H18 | 106.6° | 120.1° |
| C4 | N1 | C3 | 122.3° | 120.0° |
| C4 | N1 | H1 | 118.9° | 120.0° |
| C3 | N1 | H1 | 118.8° | 120.0° |
| N1 | C3 | H16 | 108.7° | 109.5° |
| N1 | C3 | H17 | 108.6° | 109.4° |
| N2 | C6 | C11 | 119.4° | 120.1° |
| N2 | C6 | C7 | 119.5° | 120.1° |
| C6 | N2 | H18 | 106.6° | 120.0° |
| C11 | C6 | C7 | 121.0° | 119.8° |
| C6 | C11 | C10 | 118.3° | 120.0° |
| C6 | C11 | H19 | 120.9° | 120.0° |
| C6 | C7 | C8 | 119.9° | 119.9° |
| C6 | C7 | H5 | 120.1° | 120.0° |
| C11 | C10 | C9 | 120.7° | 120.0° |
| C11 | C10 | C12 | 129.7° | 131.7° |
| C10 | C11 | H19 | 120.9° | 120.0° |
| C7 | C8 | C9 | 119.0° | 120.1° |
| C8 | C7 | H5 | 120.1° | 120.0° |
| C7 | C8 | H6 | 120.5° | 120.0° |
| C9 | C10 | C12 | 109.6° | 108.3° |
| C10 | C9 | C8 | 121.1° | 120.1° |
| C10 | C9 | C13 | 109.2° | 108.2° |
| C10 | C12 | N3 | 101.6° | 105.7° |
| C10 | C12 | H20 | 111.4° | 110.2° |
| C10 | C12 | H21 | 111.4° | 110.2° |
| C8 | C9 | C13 | 129.5° | 131.7° |
| C9 | C8 | H6 | 120.5° | 119.9° |
| C9 | C13 | N3 | 101.4° | 105.7° |
| C9 | C13 | H7 | 111.5° | 110.1° |
| C9 | C13 | H8 | 111.5° | 110.3° |
| C12 | N3 | C13 | 108.6° | 103.9° |
| C12 | N3 | H2 | 109.7° | 111.0° |
| N3 | C12 | H20 | 111.4° | 110.2° |
| N3 | C12 | H21 | 111.4° | 110.1° |
| C13 | N3 | H2 | 109.7° | 111.0° |
| N3 | C13 | H7 | 111.4° | 110.2° |
| N3 | C13 | H8 | 111.5° | 110.2° |
| H7 | C13 | H8 | 109.5° | 110.2° |
| H11 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.5° |
| H16 | C3 | H17 | 109.5° | 109.5° |
| H20 | C12 | H21 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C16 | C17 | C15 | 179.8° | 180.0° |
| CL1 | C16 | C17 | C18 | 177.3° | 180.0° |
| CL1 | C16 | C15 | C14 | 177.5° | 180.0° |
| CL1 | C16 | C15 | H9 | 2.5° | 0.3° |
| CL1 | C16 | C17 | H10 | 2.7° | 0.0° |
| C16 | C17 | C18 | H10 | 180.0° | 179.9° |
| C16 | C17 | C18 | N4 | 178.7° | 180.0° |
| C16 | C17 | C18 | C20 | 3.0° | 0.3° |
| C17 | C16 | C15 | C14 | 2.2° | 0.0° |
| C17 | C16 | C15 | H9 | 177.8° | 179.8° |
| C17 | C18 | N4 | C20 | 178.4° | 179.7° |
| C17 | C18 | N4 | N5 | 177.7° | 180.0° |
| C18 | C17 | C16 | C15 | 2.4° | 0.1° |
| C17 | C18 | C20 | C19 | 178.2° | 179.8° |
| C17 | C18 | C20 | C14 | 3.3° | 0.5° |
| C17 | C18 | N4 | H22 | 2.3° | 0.0° |
| C18 | N4 | N5 | H22 | 180.0° | 180.0° |
| C18 | N4 | N5 | C19 | 0.8° | 0.3° |
| N4 | C18 | C20 | C19 | 0.4° | 0.0° |
| N4 | C18 | C20 | C14 | 178.1° | 179.7° |
| N4 | C18 | C17 | H10 | 1.2° | 0.1° |
| N5 | N4 | C18 | C20 | 0.7° | 0.2° |
| N4 | N5 | C19 | C20 | 0.6° | 0.3° |
| N4 | N5 | C19 | H23 | 179.4° | 179.7° |
| C16 | C15 | C14 | H9 | 180.0° | 179.8° |
| C16 | C15 | C14 | C20 | 2.4° | 0.2° |
| C16 | C15 | C14 | C5 | 177.0° | 179.8° |
| C15 | C16 | C17 | H10 | 177.6° | 180.0° |
| C18 | C20 | C19 | N5 | 0.1° | 0.2° |
| C18 | C20 | C14 | C15 | 2.9° | 0.5° |
| C18 | C20 | C19 | C14 | 178.1° | 179.6° |
| C18 | C20 | C14 | C5 | 177.6° | 179.5° |
| C20 | C18 | C17 | H10 | 177.0° | 179.8° |
| C20 | C18 | N4 | H22 | 179.3° | 179.8° |
| C18 | C20 | C19 | H23 | 179.9° | 179.5° |
| N5 | C19 | C20 | H23 | 180.0° | 179.4° |
| N5 | C19 | C20 | C14 | 178.2° | 179.4° |
| C19 | N5 | N4 | H22 | 179.2° | 179.6° |
| C15 | C14 | C20 | C19 | 179.3° | 180.0° |
| C15 | C14 | C20 | C5 | 174.7° | 180.0° |
| C15 | C14 | C5 | C4 | 83.9° | 100.0° |
| C15 | C14 | C5 | N2 | 39.9° | 20.0° |
| C15 | C14 | C5 | H4 | 160.2° | 140.0° |
| C19 | C20 | C14 | C5 | 4.5° | 0.1° |
| C20 | C14 | C5 | C4 | 90.6° | 80.0° |
| C20 | C14 | C5 | N2 | 145.6° | 160.0° |
| C20 | C14 | C5 | H4 | 25.3° | 40.0° |
| C20 | C14 | C15 | H9 | 177.6° | 180.0° |
| C14 | C20 | C19 | H23 | 1.8° | 0.1° |
| C14 | C5 | C4 | O1 | 73.7° | 120.1° |
| C14 | C5 | C4 | N2 | 127.6° | 120.0° |
| C14 | C5 | C4 | H4 | 116.0° | 120.0° |
| C14 | C5 | N2 | H4 | 119.8° | 120.0° |
| C14 | C5 | C4 | N1 | 106.7° | 60.1° |
| C14 | C5 | N2 | C6 | 171.2° | 85.0° |
| C5 | C14 | C15 | H9 | 3.0° | 0.0° |
| C14 | C5 | N2 | H18 | 49.6° | 95.0° |
| C1 | C2 | C3 | H14 | 120.4° | 120.0° |
| C1 | C2 | C3 | H15 | 120.4° | 120.0° |
| C1 | C2 | C3 | N1 | 68.4° | 180.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | H14 | H15 | 118.8° | 120.0° |
| C1 | C2 | C3 | H16 | 171.1° | 60.0° |
| C1 | C2 | C3 | H17 | 52.1° | 60.0° |
| C2 | C3 | N1 | C4 | 110.4° | 179.7° |
| C2 | C3 | N1 | H16 | 120.5° | 120.0° |
| C2 | C3 | N1 | H17 | 120.5° | 120.0° |
| C2 | C3 | N1 | H1 | 69.6° | 0.1° |
| C3 | C2 | C1 | H11 | 180.0° | 60.0° |
| C3 | C2 | C1 | H12 | 60.0° | 180.0° |
| C3 | C2 | C1 | H13 | 60.0° | 60.0° |
| C3 | C2 | H14 | H15 | 118.8° | 120.0° |
| C2 | C3 | H16 | H17 | 118.5° | 120.0° |
| O1 | C4 | C5 | N1 | 179.6° | 179.9° |
| O1 | C4 | C5 | N2 | 54.0° | 0.1° |
| O1 | C4 | N1 | C3 | 0.5° | 0.0° |
| O1 | C4 | N1 | H1 | 179.5° | 179.8° |
| O1 | C4 | C5 | H4 | 170.3° | 120.0° |
| C4 | C5 | N2 | H4 | 115.6° | 120.1° |
| C5 | C4 | N1 | C3 | 180.0° | 179.9° |
| C4 | C5 | N2 | C6 | 64.2° | 155.1° |
| C5 | C4 | N1 | H1 | 0.0° | 0.3° |
| C4 | C5 | N2 | H18 | 174.2° | 25.0° |
| N2 | C5 | C4 | N1 | 125.6° | 180.0° |
| C5 | N2 | C6 | H18 | 121.6° | 180.0° |
| C5 | N2 | C6 | C11 | 107.7° | 180.0° |
| C5 | N2 | C6 | C7 | 68.4° | 0.0° |
| C4 | N1 | C3 | H1 | 180.0° | 179.8° |
| N1 | C4 | C5 | H4 | 9.3° | 59.9° |
| C4 | N1 | C3 | H16 | 10.1° | 60.3° |
| C4 | N1 | C3 | H17 | 129.1° | 59.7° |
| N1 | C3 | C2 | H14 | 52.0° | 60.0° |
| N1 | C3 | C2 | H15 | 171.2° | 59.9° |
| N1 | C3 | H16 | H17 | 118.5° | 120.0° |
| N2 | C6 | C11 | C7 | 176.1° | 180.0° |
| N2 | C6 | C11 | C10 | 179.5° | 180.0° |
| N2 | C6 | C7 | C8 | 179.6° | 180.0° |
| C6 | N2 | C5 | H4 | 51.4° | 35.0° |
| N2 | C6 | C7 | H5 | 0.4° | 0.0° |
| N2 | C6 | C11 | H19 | 0.5° | 0.0° |
| C6 | C11 | C10 | H19 | 180.0° | 179.9° |
| C11 | C6 | C7 | C8 | 4.3° | 0.0° |
| C6 | C11 | C10 | C9 | 2.6° | 0.1° |
| C6 | C11 | C10 | C12 | 177.6° | 180.0° |
| C11 | C6 | C7 | H5 | 175.7° | 180.0° |
| C11 | C6 | N2 | H18 | 130.7° | 0.0° |
| C7 | C6 | C11 | C10 | 3.4° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 4.1° | 0.0° |
| C6 | C7 | C8 | H6 | 175.8° | 180.0° |
| C7 | C6 | N2 | H18 | 53.2° | 180.0° |
| C7 | C6 | C11 | H19 | 176.6° | 180.0° |
| C11 | C10 | C9 | C12 | 179.8° | 179.9° |
| C11 | C10 | C9 | C8 | 2.6° | 0.1° |
| C11 | C10 | C9 | C13 | 178.1° | 180.0° |
| C11 | C10 | C12 | N3 | 163.3° | 162.4° |
| C11 | C10 | C12 | H20 | 78.0° | 78.5° |
| C11 | C10 | C12 | H21 | 44.5° | 43.4° |
| C7 | C8 | C9 | C10 | 3.4° | 0.1° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | C13 | 177.9° | 180.0° |
| C10 | C9 | C8 | C13 | 174.5° | 179.9° |
| C9 | C10 | C12 | N3 | 16.5° | 17.5° |
| C10 | C9 | C13 | N3 | 19.7° | 17.6° |
| C10 | C9 | C8 | H6 | 176.6° | 179.9° |
| C10 | C9 | C13 | H7 | 138.4° | 136.6° |
| C10 | C9 | C13 | H8 | 98.9° | 101.5° |
| C9 | C10 | C11 | H19 | 177.4° | 180.0° |
| C9 | C10 | C12 | H20 | 102.2° | 101.6° |
| C9 | C10 | C12 | H21 | 135.3° | 136.5° |
| C12 | C10 | C9 | C8 | 177.5° | 180.0° |
| C12 | C10 | C9 | C13 | 2.0° | 0.1° |
| C10 | C12 | N3 | H20 | 118.7° | 119.1° |
| C10 | C12 | N3 | H21 | 118.7° | 119.1° |
| C10 | C12 | N3 | C13 | 29.7° | 27.6° |
| C10 | C12 | N3 | H2 | 149.5° | 91.7° |
| C12 | C10 | C11 | H19 | 2.4° | 0.1° |
| C10 | C12 | H20 | H21 | 123.6° | 121.9° |
| C8 | C9 | C13 | N3 | 165.3° | 162.5° |
| C9 | C8 | C7 | H5 | 175.9° | 180.0° |
| C8 | C9 | C13 | H7 | 46.6° | 43.5° |
| C8 | C9 | C13 | H8 | 76.0° | 78.4° |
| C9 | C13 | N3 | C12 | 30.8° | 27.7° |
| C9 | C13 | N3 | H7 | 118.7° | 119.0° |
| C9 | C13 | N3 | H8 | 118.7° | 119.2° |
| C9 | C13 | N3 | H2 | 150.6° | 91.7° |
| C13 | C9 | C8 | H6 | 2.1° | 0.0° |
| C9 | C13 | H7 | H8 | 123.8° | 121.9° |
| C12 | N3 | C13 | H2 | 119.9° | 119.3° |
| C12 | N3 | C13 | H7 | 149.5° | 146.6° |
| C12 | N3 | C13 | H8 | 87.9° | 91.5° |
| N3 | C12 | H20 | H21 | 123.7° | 121.8° |
| N3 | C13 | H7 | H8 | 123.8° | 121.9° |
| C13 | N3 | C12 | H20 | 89.0° | 91.4° |
| C13 | N3 | C12 | H21 | 148.4° | 146.7° |
| H1 | N1 | C3 | H16 | 169.9° | 120.0° |
| H1 | N1 | C3 | H17 | 50.9° | 120.0° |
| H2 | N3 | C13 | H7 | 90.7° | 27.3° |
| H2 | N3 | C13 | H8 | 32.0° | 149.2° |
| H2 | N3 | C12 | H20 | 30.8° | 149.2° |
| H2 | N3 | C12 | H21 | 91.7° | 27.4° |
| H4 | C5 | N2 | H18 | 70.2° | 145.0° |
| H5 | C7 | C8 | H6 | 4.2° | 0.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H11 | C1 | C2 | H14 | 59.6° | 180.0° |
| H11 | C1 | C2 | H15 | 59.6° | 60.0° |
| H12 | C1 | C2 | H14 | 60.4° | 60.0° |
| H12 | C1 | C2 | H15 | 179.6° | 60.0° |
| H13 | C1 | C2 | H14 | 179.6° | 60.0° |
| H13 | C1 | C2 | H15 | 60.4° | 180.0° |
| H14 | C2 | C3 | H16 | 68.5° | 60.0° |
| H14 | C2 | C3 | H17 | 172.5° | 180.0° |
| H15 | C2 | C3 | H16 | 50.7° | 180.0° |
| H15 | C2 | C3 | H17 | 68.3° | 60.0° |
