A1BJA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | N1 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.36Å | Aromatic |
| C5 | C8 | sing | 1.46Å | 1.43Å | Aromatic |
| C7 | C9 | sing | 1.51Å | 1.49Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| C8 | C11 | sing | 1.51Å | 1.50Å | |
| C2 | CL1 | sing | 1.74Å | 1.74Å | |
| C3 | CL2 | sing | 1.74Å | 1.72Å | |
| N2 | C12 | sing | 1.35Å | 1.35Å | |
| C12 | O1 | doub | 1.22Å | 1.23Å | |
| C12 | C13 | sing | 1.48Å | 1.52Å | |
| C13 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| N3 | C14 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | N4 | sing | 1.33Å | 1.33Å | Aromatic |
| C15 | O2 | sing | 1.36Å | 1.37Å | |
| O2 | C17 | sing | 1.43Å | 1.44Å | |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| C18 | O3 | sing | 1.43Å | 1.42Å | |
| C11 | C19 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.0° | 120.6° |
| C2 | C1 | C6 | 121.5° | 120.6° |
| C1 | C2 | CL1 | 120.0° | 119.7° |
| C2 | C1 | H1 | 119.3° | 119.7° |
| C2 | C3 | C4 | 119.1° | 119.8° |
| C3 | C2 | CL1 | 120.0° | 119.7° |
| C2 | C3 | CL2 | 122.2° | 120.1° |
| C3 | C4 | C5 | 120.7° | 119.3° |
| C3 | C4 | N1 | 131.2° | 133.4° |
| C4 | C3 | CL2 | 118.6° | 120.1° |
| C4 | C5 | C6 | 119.2° | 119.8° |
| C5 | C4 | N1 | 108.1° | 107.2° |
| C4 | C5 | C8 | 106.4° | 105.8° |
| C5 | C6 | C1 | 119.4° | 119.9° |
| C6 | C5 | C8 | 134.4° | 134.4° |
| C5 | C6 | H2 | 120.3° | 120.1° |
| C6 | C1 | H1 | 119.3° | 119.7° |
| C1 | C6 | H2 | 120.3° | 120.1° |
| C4 | N1 | C7 | 108.5° | 110.0° |
| C4 | N1 | H3 | 125.7° | 125.0° |
| N1 | C7 | C8 | 109.7° | 109.4° |
| N1 | C7 | C9 | 124.7° | 126.5° |
| C7 | N1 | H3 | 125.7° | 125.1° |
| C7 | C8 | C5 | 107.2° | 107.5° |
| C8 | C7 | C9 | 125.5° | 124.0° |
| C7 | C8 | C11 | 122.8° | 124.4° |
| C5 | C8 | C11 | 129.9° | 128.1° |
| C7 | C9 | C10 | 108.0° | 109.0° |
| C7 | C9 | H4 | 109.8° | 109.6° |
| C7 | C9 | H5 | 109.8° | 109.6° |
| C9 | C10 | N2 | 111.7° | 109.2° |
| C9 | C10 | H6 | 108.9° | 109.5° |
| C9 | C10 | H7 | 108.9° | 109.6° |
| C10 | C9 | H4 | 109.8° | 109.5° |
| C10 | C9 | H5 | 109.8° | 109.5° |
| C10 | N2 | C11 | 117.3° | 118.2° |
| C10 | N2 | C12 | 125.3° | 120.9° |
| N2 | C10 | H6 | 108.9° | 109.6° |
| N2 | C10 | H7 | 108.9° | 109.5° |
| N2 | C11 | C8 | 109.2° | 107.3° |
| C11 | N2 | C12 | 117.0° | 120.9° |
| N2 | C11 | C19 | 110.9° | 109.9° |
| N2 | C11 | H8 | 108.0° | 109.9° |
| C8 | C11 | C19 | 113.7° | 109.9° |
| C8 | C11 | H8 | 107.5° | 109.9° |
| N2 | C12 | O1 | 121.5° | 120.0° |
| N2 | C12 | C13 | 123.8° | 120.0° |
| O1 | C12 | C13 | 114.7° | 120.0° |
| C12 | C13 | N3 | 116.2° | 119.1° |
| C12 | C13 | N4 | 119.7° | 119.1° |
| C13 | N3 | C14 | 118.0° | 120.8° |
| N3 | C13 | N4 | 124.0° | 121.8° |
| N3 | C14 | C15 | 121.9° | 119.1° |
| N3 | C14 | H9 | 119.0° | 120.5° |
| C14 | C15 | C16 | 116.2° | 118.4° |
| C14 | C15 | O2 | 122.5° | 120.8° |
| C15 | C14 | H9 | 119.1° | 120.5° |
| C15 | C16 | N4 | 122.6° | 119.1° |
| C16 | C15 | O2 | 121.3° | 120.8° |
| C15 | C16 | H10 | 118.7° | 120.4° |
| C16 | N4 | C13 | 117.2° | 120.9° |
| N4 | C16 | H10 | 118.7° | 120.5° |
| C15 | O2 | C17 | 120.1° | 117.0° |
| O2 | C17 | C18 | 107.7° | 109.5° |
| O2 | C17 | H11 | 109.9° | 109.5° |
| O2 | C17 | H12 | 109.9° | 109.5° |
| C17 | C18 | O3 | 110.9° | 109.5° |
| C18 | C17 | H11 | 109.9° | 109.5° |
| C18 | C17 | H12 | 109.9° | 109.5° |
| C17 | C18 | H13 | 109.1° | 109.5° |
| C17 | C18 | H14 | 109.1° | 109.4° |
| O3 | C18 | H13 | 109.1° | 109.5° |
| O3 | C18 | H14 | 109.1° | 109.5° |
| C18 | O3 | H15 | 109.5° | 114.0° |
| C19 | C11 | H8 | 107.3° | 109.9° |
| C11 | C19 | H16 | 109.5° | 109.4° |
| C11 | C19 | H17 | 109.4° | 109.5° |
| C11 | C19 | H18 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.4° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.4° |
| H16 | C19 | H18 | 109.4° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H4 | C9 | H5 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | CL1 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 1.4° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | CL2 | 179.6° | 180.0° |
| C2 | C1 | C6 | H2 | 179.9° | 179.9° |
| C2 | C3 | C4 | CL2 | 178.3° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C1 | C6 | 1.3° | 0.0° |
| C2 | C3 | C4 | N1 | 178.5° | 180.0° |
| C3 | C2 | C1 | H1 | 178.7° | 179.7° |
| C3 | C4 | C5 | N1 | 179.1° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.1° |
| C3 | C4 | N1 | C7 | 178.9° | 179.8° |
| C3 | C4 | C5 | C8 | 179.7° | 179.9° |
| C4 | C3 | C2 | CL1 | 178.5° | 180.0° |
| C3 | C4 | N1 | H3 | 1.1° | 0.1° |
| C4 | C5 | C6 | C8 | 179.4° | 179.9° |
| C4 | C5 | C6 | C1 | 0.9° | 0.1° |
| C5 | C4 | N1 | C7 | 0.1° | 0.2° |
| C4 | C5 | C8 | C7 | 1.0° | 0.1° |
| C4 | C5 | C8 | C11 | 177.4° | 179.7° |
| C5 | C4 | C3 | CL2 | 178.7° | 180.0° |
| C4 | C5 | C6 | H2 | 179.1° | 180.0° |
| C5 | C4 | N1 | H3 | 179.9° | 179.9° |
| C5 | C6 | C1 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | N1 | 179.9° | 179.9° |
| C6 | C5 | C8 | C7 | 179.5° | 179.9° |
| C6 | C5 | C8 | C11 | 3.1° | 0.4° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C1 | C6 | C5 | C8 | 179.7° | 179.9° |
| C6 | C1 | C2 | CL1 | 178.6° | 180.0° |
| C4 | N1 | C7 | H3 | 180.0° | 179.9° |
| C4 | N1 | C7 | C8 | 0.8° | 0.3° |
| N1 | C4 | C5 | C8 | 0.5° | 0.1° |
| C4 | N1 | C7 | C9 | 178.4° | 179.7° |
| N1 | C4 | C3 | CL2 | 0.2° | 0.0° |
| N1 | C7 | C8 | C9 | 179.2° | 180.0° |
| N1 | C7 | C8 | C5 | 1.1° | 0.2° |
| N1 | C7 | C9 | C10 | 164.5° | 161.8° |
| N1 | C7 | C8 | C11 | 177.9° | 179.5° |
| N1 | C7 | C9 | H4 | 75.7° | 42.0° |
| N1 | C7 | C9 | H5 | 44.7° | 78.4° |
| C7 | C8 | C5 | C11 | 176.4° | 179.7° |
| C8 | C7 | C9 | C10 | 16.5° | 18.2° |
| C7 | C8 | C11 | N2 | 9.0° | 11.0° |
| C7 | C8 | C11 | C19 | 115.6° | 108.5° |
| C7 | C8 | C11 | H8 | 125.9° | 130.4° |
| C8 | C7 | C9 | H4 | 103.3° | 138.0° |
| C8 | C7 | C9 | H5 | 136.3° | 101.6° |
| C8 | C7 | N1 | H3 | 179.2° | 179.9° |
| C5 | C8 | C7 | C9 | 178.1° | 179.8° |
| C5 | C8 | C11 | N2 | 167.0° | 169.3° |
| C5 | C8 | C11 | C19 | 68.5° | 71.2° |
| C5 | C8 | C11 | H8 | 50.1° | 49.9° |
| C8 | C5 | C6 | H2 | 0.3° | 0.1° |
| C7 | C9 | C10 | H4 | 119.8° | 119.8° |
| C7 | C9 | C10 | H5 | 119.8° | 119.8° |
| C7 | C9 | C10 | N2 | 44.6° | 45.7° |
| C9 | C7 | C8 | C11 | 1.3° | 0.4° |
| C7 | C9 | C10 | H6 | 165.0° | 165.6° |
| C7 | C9 | C10 | H7 | 75.7° | 74.2° |
| C7 | C9 | H4 | H5 | 120.7° | 120.3° |
| C9 | C7 | N1 | H3 | 1.6° | 0.1° |
| C9 | C10 | N2 | H6 | 120.3° | 120.0° |
| C9 | C10 | N2 | H7 | 120.4° | 119.9° |
| C9 | C10 | N2 | C11 | 61.5° | 64.2° |
| C9 | C10 | N2 | C12 | 125.7° | 115.7° |
| C9 | C10 | H6 | H7 | 119.0° | 120.2° |
| C10 | C9 | H4 | H5 | 120.7° | 120.2° |
| C10 | N2 | C11 | C12 | 173.4° | 179.9° |
| C10 | N2 | C11 | C8 | 40.5° | 43.8° |
| C10 | N2 | C12 | O1 | 164.1° | 4.3° |
| C10 | N2 | C12 | C13 | 15.6° | 175.8° |
| C10 | N2 | C11 | C19 | 85.7° | 75.7° |
| N2 | C10 | H6 | H7 | 118.9° | 120.1° |
| C10 | N2 | C11 | H8 | 157.1° | 163.2° |
| N2 | C10 | C9 | H4 | 75.2° | 165.5° |
| N2 | C10 | C9 | H5 | 164.4° | 74.2° |
| N2 | C11 | C8 | C19 | 124.5° | 119.5° |
| N2 | C11 | C8 | H8 | 116.9° | 119.5° |
| C11 | N2 | C12 | O1 | 8.7° | 175.8° |
| C11 | N2 | C12 | C13 | 171.6° | 4.1° |
| N2 | C11 | C19 | H8 | 117.7° | 121.1° |
| C11 | N2 | C10 | H6 | 178.1° | 175.8° |
| C11 | N2 | C10 | H7 | 58.8° | 55.7° |
| N2 | C11 | C19 | H16 | 180.0° | 178.9° |
| N2 | C11 | C19 | H17 | 60.0° | 61.1° |
| N2 | C11 | C19 | H18 | 60.0° | 58.9° |
| C8 | C11 | N2 | C12 | 146.1° | 136.1° |
| C8 | C11 | C19 | H8 | 118.7° | 121.0° |
| C8 | C11 | C19 | H16 | 56.4° | 61.0° |
| C8 | C11 | C19 | H17 | 176.4° | 179.0° |
| C8 | C11 | C19 | H18 | 63.6° | 59.0° |
| CL1 | C2 | C3 | CL2 | 0.2° | 0.0° |
| CL1 | C2 | C1 | H1 | 1.4° | 0.3° |
| N2 | C12 | O1 | C13 | 179.7° | 179.9° |
| N2 | C12 | C13 | N3 | 158.2° | 141.0° |
| N2 | C12 | C13 | N4 | 25.3° | 39.3° |
| C12 | N2 | C11 | C19 | 87.7° | 104.4° |
| C12 | N2 | C10 | H6 | 5.3° | 4.2° |
| C12 | N2 | C10 | H7 | 114.0° | 124.4° |
| C12 | N2 | C11 | H8 | 29.5° | 16.7° |
| O1 | C12 | C13 | N3 | 21.5° | 39.1° |
| O1 | C12 | C13 | N4 | 155.0° | 140.7° |
| C12 | C13 | N3 | N4 | 176.3° | 179.8° |
| C12 | C13 | N3 | C14 | 178.2° | 179.9° |
| C12 | C13 | N4 | C16 | 179.0° | 179.9° |
| C13 | N3 | C14 | C15 | 0.3° | 0.1° |
| N3 | C13 | N4 | C16 | 2.8° | 0.3° |
| C13 | N3 | C14 | H9 | 179.7° | 179.8° |
| N3 | C14 | C15 | H9 | 180.0° | 179.9° |
| N3 | C14 | C15 | C16 | 1.4° | 0.2° |
| C14 | N3 | C13 | N4 | 1.9° | 0.3° |
| N3 | C14 | C15 | O2 | 179.9° | 179.8° |
| C14 | C15 | C16 | O2 | 178.7° | 179.9° |
| C14 | C15 | C16 | N4 | 0.5° | 0.2° |
| C14 | C15 | O2 | C17 | 21.6° | 180.0° |
| C14 | C15 | C16 | H10 | 179.5° | 180.0° |
| C15 | C16 | N4 | H10 | 180.0° | 179.8° |
| C15 | C16 | N4 | C13 | 1.5° | 0.1° |
| C16 | C15 | O2 | C17 | 157.0° | 0.0° |
| C16 | C15 | C14 | H9 | 178.6° | 179.9° |
| N4 | C16 | C15 | O2 | 179.2° | 179.8° |
| C13 | N4 | C16 | H10 | 178.5° | 179.8° |
| C15 | O2 | C17 | C18 | 176.1° | 180.0° |
| O2 | C15 | C14 | H9 | 0.1° | 0.1° |
| O2 | C15 | C16 | H10 | 0.8° | 0.0° |
| C15 | O2 | C17 | H11 | 64.2° | 60.0° |
| C15 | O2 | C17 | H12 | 56.4° | 60.0° |
| O2 | C17 | C18 | H11 | 119.7° | 120.0° |
| O2 | C17 | C18 | H12 | 119.7° | 120.0° |
| O2 | C17 | C18 | O3 | 54.1° | 65.0° |
| O2 | C17 | H11 | H12 | 120.9° | 120.0° |
| O2 | C17 | C18 | H13 | 174.3° | 175.0° |
| O2 | C17 | C18 | H14 | 66.1° | 55.0° |
| C17 | C18 | O3 | H13 | 120.2° | 120.0° |
| C17 | C18 | O3 | H14 | 120.2° | 120.0° |
| C18 | C17 | H11 | H12 | 120.8° | 120.0° |
| C17 | C18 | H13 | H14 | 119.4° | 119.9° |
| C17 | C18 | O3 | H15 | 180.0° | 180.0° |
| O3 | C18 | C17 | H11 | 65.6° | 175.0° |
| O3 | C18 | C17 | H12 | 173.8° | 55.0° |
| O3 | C18 | H13 | H14 | 119.3° | 120.1° |
| C11 | C19 | H16 | H17 | 120.0° | 120.0° |
| C11 | C19 | H16 | H18 | 120.0° | 120.0° |
| C11 | C19 | H17 | H18 | 120.0° | 120.0° |
| H1 | C1 | C6 | H2 | 0.1° | 0.3° |
| H6 | C10 | C9 | H4 | 45.2° | 74.5° |
| H6 | C10 | C9 | H5 | 75.3° | 45.8° |
| H7 | C10 | C9 | H4 | 164.5° | 45.6° |
| H7 | C10 | C9 | H5 | 44.1° | 165.9° |
| H8 | C11 | C19 | H16 | 62.3° | 60.0° |
| H8 | C11 | C19 | H17 | 57.7° | 60.0° |
| H8 | C11 | C19 | H18 | 177.7° | 180.0° |
| H11 | C17 | C18 | H13 | 54.6° | 54.9° |
| H11 | C17 | C18 | H14 | 174.2° | 65.0° |
| H12 | C17 | C18 | H13 | 65.9° | 65.0° |
| H12 | C17 | C18 | H14 | 53.7° | 175.0° |
| H13 | C18 | O3 | H15 | 59.7° | 60.0° |
| H14 | C18 | O3 | H15 | 59.8° | 60.1° |
| H16 | C19 | H17 | H18 | 120.0° | 120.0° |
