A1AG0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N10 | sing | 1.37Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.35Å | Aromatic |
| C29 | O28 | sing | 1.43Å | 1.44Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| N10 | C9 | sing | 1.36Å | 1.36Å | Aromatic |
| CL15 | C13 | sing | 1.74Å | 1.73Å | |
| O28 | C27 | sing | 1.43Å | 1.43Å | |
| C13 | N14 | sing | 1.34Å | 1.33Å | Aromatic |
| C30 | C23 | sing | 1.50Å | 1.51Å | |
| C9 | N14 | doub | 1.31Å | 1.31Å | Aromatic |
| C9 | C5 | sing | 1.48Å | 1.48Å | |
| C27 | C24 | sing | 1.51Å | 1.51Å | |
| C23 | C24 | doub | 1.36Å | 1.37Å | Aromatic |
| C23 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | C17 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| O16 | C17 | sing | 1.36Å | 1.36Å | |
| O16 | C2 | sing | 1.43Å | 1.43Å | |
| C21 | C20 | sing | 1.42Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N7 | doub | 1.32Å | 1.31Å | Aromatic |
| C25 | N26 | doub | 1.31Å | 1.31Å | Aromatic |
| C20 | N26 | sing | 1.34Å | 1.34Å | Aromatic |
| C20 | C19 | doub | 1.41Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | N7 | sing | 1.32Å | 1.32Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| N10 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | C12 | C13 | 106.8° | 107.0° |
| C12 | N10 | C9 | 106.9° | 107.0° |
| N10 | C12 | H4 | 126.6° | 126.5° |
| C12 | N10 | H11 | 126.6° | 126.5° |
| C12 | C13 | CL15 | 127.2° | 125.9° |
| C12 | C13 | N14 | 108.4° | 108.4° |
| C13 | C12 | H4 | 126.6° | 126.5° |
| O28 | C29 | C30 | 107.5° | 108.4° |
| C29 | O28 | C27 | 116.8° | 113.2° |
| O28 | C29 | H16 | 110.0° | 109.7° |
| O28 | C29 | H17 | 110.0° | 109.7° |
| C29 | C30 | C23 | 106.4° | 109.8° |
| C30 | C29 | H16 | 110.0° | 109.6° |
| C30 | C29 | H17 | 110.0° | 109.7° |
| C29 | C30 | H18 | 110.2° | 109.5° |
| C29 | C30 | H19 | 110.2° | 109.4° |
| N10 | C9 | N14 | 108.0° | 108.4° |
| N10 | C9 | C5 | 128.0° | 125.8° |
| C9 | N10 | H11 | 126.6° | 126.5° |
| CL15 | C13 | N14 | 124.4° | 125.8° |
| O28 | C27 | C24 | 112.2° | 110.4° |
| O28 | C27 | H14 | 108.8° | 109.3° |
| O28 | C27 | H15 | 108.7° | 109.2° |
| C13 | N14 | C9 | 110.0° | 109.2° |
| C30 | C23 | C24 | 121.8° | 121.9° |
| C30 | C23 | C21 | 119.6° | 119.7° |
| C23 | C30 | H18 | 110.2° | 109.3° |
| C23 | C30 | H19 | 110.3° | 109.4° |
| N14 | C9 | C5 | 124.0° | 125.8° |
| C9 | C5 | C4 | 122.8° | 120.6° |
| C9 | C5 | C6 | 118.0° | 120.5° |
| C27 | C24 | C23 | 121.3° | 121.5° |
| C27 | C24 | C25 | 118.6° | 119.0° |
| C24 | C27 | H14 | 108.8° | 109.3° |
| C24 | C27 | H15 | 108.8° | 109.3° |
| C24 | C23 | C21 | 118.6° | 118.4° |
| C23 | C24 | C25 | 120.1° | 119.6° |
| C23 | C21 | C22 | 121.1° | 121.3° |
| C23 | C21 | C20 | 119.0° | 119.1° |
| C21 | C22 | C17 | 120.0° | 119.6° |
| C22 | C21 | C20 | 120.0° | 119.7° |
| C21 | C22 | H12 | 120.0° | 120.3° |
| C22 | C17 | O16 | 117.5° | 119.6° |
| C22 | C17 | C18 | 120.5° | 120.7° |
| C17 | C22 | H12 | 120.0° | 120.2° |
| C5 | C4 | C3 | 117.3° | 118.3° |
| C4 | C5 | C6 | 119.2° | 118.9° |
| C5 | C4 | H1 | 121.4° | 120.9° |
| C4 | C3 | C2 | 121.1° | 120.3° |
| C4 | C3 | C8 | 119.9° | 119.3° |
| C3 | C4 | H1 | 121.4° | 120.9° |
| C1 | C2 | O16 | 108.3° | 109.5° |
| C1 | C2 | C3 | 108.1° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.4° | 109.4° |
| C1 | C2 | H10 | 109.0° | 109.4° |
| C5 | C6 | N7 | 120.9° | 120.6° |
| C5 | C6 | H2 | 119.6° | 119.8° |
| C24 | C25 | N26 | 120.9° | 121.9° |
| C24 | C25 | H13 | 119.6° | 119.0° |
| C17 | O16 | C2 | 121.3° | 117.0° |
| O16 | C17 | C18 | 121.9° | 119.6° |
| O16 | C2 | C3 | 111.7° | 109.5° |
| O16 | C2 | H10 | 110.3° | 109.4° |
| C21 | C20 | N26 | 119.4° | 119.7° |
| C21 | C20 | C19 | 118.7° | 119.3° |
| C17 | C18 | C19 | 120.3° | 121.0° |
| C17 | C18 | H8 | 119.8° | 119.5° |
| C2 | C3 | C8 | 119.0° | 120.3° |
| C3 | C2 | H10 | 109.3° | 109.5° |
| C3 | C8 | N7 | 121.3° | 121.0° |
| C3 | C8 | H3 | 119.3° | 119.5° |
| C6 | N7 | C8 | 121.5° | 121.9° |
| N7 | C6 | H2 | 119.6° | 119.7° |
| C25 | N26 | C20 | 122.1° | 121.4° |
| N26 | C25 | H13 | 119.6° | 119.1° |
| N26 | C20 | C19 | 121.9° | 121.1° |
| C20 | C19 | C18 | 120.6° | 119.7° |
| C20 | C19 | H9 | 119.7° | 120.1° |
| C19 | C18 | H8 | 119.9° | 119.5° |
| C18 | C19 | H9 | 119.7° | 120.2° |
| N7 | C8 | H3 | 119.4° | 119.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H14 | C27 | H15 | 109.5° | 109.3° |
| H16 | C29 | H17 | 109.5° | 109.7° |
| H18 | C30 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C12 | C13 | H4 | 180.0° | 179.7° |
| C12 | N10 | C9 | H11 | 180.0° | 180.0° |
| N10 | C12 | C13 | CL15 | 179.7° | 180.0° |
| N10 | C12 | C13 | N14 | 0.1° | 0.5° |
| C12 | N10 | C9 | N14 | 1.2° | 0.0° |
| C12 | N10 | C9 | C5 | 178.9° | 179.7° |
| C13 | C12 | N10 | C9 | 0.8° | 0.3° |
| C12 | C13 | CL15 | N14 | 179.8° | 179.5° |
| C12 | C13 | N14 | C9 | 0.6° | 0.5° |
| C13 | C12 | N10 | H11 | 179.2° | 179.7° |
| O28 | C29 | C30 | H16 | 119.7° | 119.7° |
| O28 | C29 | C30 | H17 | 119.7° | 119.8° |
| O28 | C29 | C30 | C23 | 59.1° | 48.6° |
| C29 | O28 | C27 | C24 | 33.0° | 51.7° |
| C29 | O28 | C27 | H14 | 153.5° | 68.5° |
| C29 | O28 | C27 | H15 | 87.4° | 171.9° |
| O28 | C29 | H16 | H17 | 120.9° | 120.6° |
| O28 | C29 | C30 | H18 | 178.6° | 71.4° |
| O28 | C29 | C30 | H19 | 60.5° | 168.7° |
| C30 | C29 | O28 | C27 | 65.4° | 70.0° |
| C29 | C30 | C23 | H18 | 119.5° | 120.1° |
| C29 | C30 | C23 | H19 | 119.5° | 120.1° |
| C29 | C30 | C23 | C24 | 29.4° | 16.9° |
| C29 | C30 | C23 | C21 | 149.8° | 163.3° |
| C30 | C29 | H16 | H17 | 120.9° | 120.5° |
| C29 | C30 | H18 | H19 | 121.4° | 119.9° |
| N10 | C9 | N14 | C13 | 1.2° | 0.3° |
| N10 | C9 | N14 | C5 | 177.8° | 179.7° |
| N10 | C9 | C5 | C4 | 15.6° | 179.7° |
| N10 | C9 | C5 | C6 | 162.6° | 0.3° |
| C9 | N10 | C12 | H4 | 179.2° | 180.0° |
| CL15 | C13 | N14 | C9 | 179.6° | 180.0° |
| CL15 | C13 | C12 | H4 | 0.3° | 0.3° |
| O28 | C27 | C24 | H14 | 120.4° | 120.2° |
| O28 | C27 | C24 | H15 | 120.4° | 120.1° |
| O28 | C27 | C24 | C23 | 1.3° | 16.4° |
| O28 | C27 | C24 | C25 | 179.4° | 163.8° |
| O28 | C27 | H14 | H15 | 118.7° | 119.5° |
| C27 | O28 | C29 | H16 | 54.3° | 170.4° |
| C27 | O28 | C29 | H17 | 174.9° | 49.8° |
| C13 | N14 | C9 | C5 | 179.0° | 180.0° |
| N14 | C13 | C12 | H4 | 179.9° | 179.9° |
| C30 | C23 | C24 | C27 | 0.8° | 0.8° |
| C30 | C23 | C24 | C21 | 179.2° | 179.8° |
| C30 | C23 | C21 | C22 | 0.3° | 0.5° |
| C30 | C23 | C24 | C25 | 179.8° | 179.3° |
| C30 | C23 | C21 | C20 | 179.6° | 179.5° |
| C23 | C30 | C29 | H16 | 60.6° | 168.4° |
| C23 | C30 | C29 | H17 | 178.8° | 71.1° |
| C23 | C30 | H18 | H19 | 121.4° | 119.8° |
| N14 | C9 | C5 | C4 | 167.0° | 0.1° |
| N14 | C9 | C5 | C6 | 14.8° | 180.0° |
| N14 | C9 | N10 | H11 | 178.8° | 180.0° |
| C9 | C5 | C4 | C6 | 178.2° | 180.0° |
| C9 | C5 | C4 | C3 | 179.2° | 180.0° |
| C9 | C5 | C6 | N7 | 178.7° | 180.0° |
| C9 | C5 | C4 | H1 | 0.8° | 0.2° |
| C9 | C5 | C6 | H2 | 1.2° | 0.0° |
| C5 | C9 | N10 | H11 | 1.1° | 0.3° |
| C27 | C24 | C23 | C25 | 179.4° | 179.8° |
| C27 | C24 | C23 | C21 | 180.0° | 179.4° |
| C27 | C24 | C25 | N26 | 179.7° | 179.5° |
| C27 | C24 | C25 | H13 | 0.3° | 0.4° |
| C24 | C27 | H14 | H15 | 118.8° | 119.6° |
| C24 | C23 | C21 | C22 | 179.5° | 179.7° |
| C24 | C23 | C21 | C20 | 0.4° | 0.3° |
| C23 | C24 | C25 | N26 | 0.3° | 0.3° |
| C23 | C24 | C25 | H13 | 179.7° | 179.8° |
| C23 | C24 | C27 | H14 | 119.2° | 103.8° |
| C23 | C24 | C27 | H15 | 121.6° | 136.5° |
| C24 | C23 | C30 | H18 | 149.0° | 103.1° |
| C24 | C23 | C30 | H19 | 90.1° | 137.1° |
| C23 | C21 | C22 | C20 | 180.0° | 180.0° |
| C23 | C21 | C22 | C17 | 179.0° | 180.0° |
| C21 | C23 | C24 | C25 | 0.6° | 0.4° |
| C23 | C21 | C20 | N26 | 0.1° | 0.0° |
| C23 | C21 | C20 | C19 | 179.7° | 179.9° |
| C23 | C21 | C22 | H12 | 1.0° | 0.1° |
| C21 | C23 | C30 | H18 | 30.2° | 76.6° |
| C21 | C23 | C30 | H19 | 90.7° | 43.2° |
| C21 | C22 | C17 | H12 | 180.0° | 179.9° |
| C21 | C22 | C17 | O16 | 179.7° | 179.7° |
| C21 | C22 | C17 | C18 | 1.0° | 0.0° |
| C22 | C21 | C20 | N26 | 179.9° | 180.0° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C22 | C17 | O16 | C18 | 178.7° | 179.7° |
| C22 | C17 | O16 | C2 | 143.8° | 174.9° |
| C17 | C22 | C21 | C20 | 1.0° | 0.0° |
| C22 | C17 | C18 | C19 | 0.3° | 0.1° |
| C22 | C17 | C18 | H8 | 179.7° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 179.8° | 180.0° |
| C5 | C4 | C3 | C8 | 0.8° | 0.1° |
| C4 | C5 | C6 | N7 | 0.4° | 0.1° |
| C4 | C5 | C6 | H2 | 179.5° | 180.0° |
| C4 | C3 | C2 | C1 | 71.8° | 100.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.1° |
| C4 | C3 | C2 | O16 | 47.4° | 140.0° |
| C4 | C3 | C2 | C8 | 179.3° | 180.0° |
| C4 | C3 | C8 | N7 | 0.2° | 0.0° |
| C4 | C3 | C8 | H3 | 179.8° | 180.0° |
| C4 | C3 | C2 | H10 | 169.7° | 20.0° |
| C1 | C2 | O16 | C17 | 171.7° | 84.7° |
| C1 | C2 | O16 | C3 | 119.0° | 120.0° |
| C1 | C2 | O16 | H10 | 119.2° | 120.0° |
| C1 | C2 | C3 | H10 | 118.5° | 120.0° |
| C1 | C2 | C3 | C8 | 107.6° | 80.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C5 | C6 | N7 | H2 | 180.0° | 180.0° |
| C5 | C6 | N7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C4 | H1 | 179.0° | 179.8° |
| C24 | C25 | N26 | H13 | 180.0° | 180.0° |
| C24 | C25 | N26 | C20 | 0.3° | 0.0° |
| C25 | C24 | C27 | H14 | 60.2° | 76.0° |
| C25 | C24 | C27 | H15 | 59.0° | 43.6° |
| C17 | O16 | C2 | C3 | 69.3° | 155.2° |
| O16 | C17 | C18 | C19 | 178.9° | 179.7° |
| O16 | C17 | C18 | H8 | 1.1° | 0.3° |
| C17 | O16 | C2 | H10 | 52.5° | 35.2° |
| O16 | C17 | C22 | H12 | 0.3° | 0.3° |
| C2 | O16 | C17 | C18 | 37.5° | 5.4° |
| O16 | C2 | C3 | H10 | 122.4° | 120.0° |
| O16 | C2 | C3 | C8 | 133.3° | 40.0° |
| O16 | C2 | C1 | H5 | 180.0° | 60.0° |
| O16 | C2 | C1 | H6 | 60.0° | 180.0° |
| O16 | C2 | C1 | H7 | 60.0° | 60.0° |
| C21 | C20 | N26 | C25 | 0.5° | 0.1° |
| C21 | C20 | N26 | C19 | 179.9° | 180.0° |
| C21 | C20 | C19 | C18 | 0.5° | 0.0° |
| C21 | C20 | C19 | H9 | 179.5° | 180.0° |
| C20 | C21 | C22 | H12 | 179.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.5° | 0.0° |
| C17 | C18 | C19 | H8 | 180.0° | 180.0° |
| C17 | C18 | C19 | H9 | 179.5° | 180.0° |
| C18 | C17 | C22 | H12 | 179.0° | 180.0° |
| C2 | C3 | C8 | N7 | 179.6° | 180.0° |
| C2 | C3 | C4 | H1 | 0.2° | 0.2° |
| C2 | C3 | C8 | H3 | 0.4° | 0.1° |
| C3 | C2 | C1 | H5 | 58.8° | 180.0° |
| C3 | C2 | C1 | H6 | 61.3° | 60.0° |
| C3 | C2 | C1 | H7 | 178.7° | 60.0° |
| C3 | C8 | N7 | C6 | 0.3° | 0.0° |
| C3 | C8 | N7 | H3 | 180.0° | 180.0° |
| C8 | C3 | C4 | H1 | 179.1° | 179.8° |
| C8 | C3 | C2 | H10 | 10.9° | 160.0° |
| C6 | N7 | C8 | H3 | 179.7° | 180.0° |
| C25 | N26 | C20 | C19 | 179.3° | 179.9° |
| N26 | C20 | C19 | C18 | 179.3° | 180.0° |
| N26 | C20 | C19 | H9 | 0.7° | 0.0° |
| C20 | N26 | C25 | H13 | 179.7° | 180.0° |
| C20 | C19 | C18 | H9 | 180.0° | 180.0° |
| C20 | C19 | C18 | H8 | 179.5° | 180.0° |
| C8 | N7 | C6 | H2 | 179.8° | 180.0° |
| H4 | C12 | N10 | H11 | 0.8° | 0.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H5 | C1 | C2 | H10 | 60.0° | 60.0° |
| H6 | C1 | C2 | H10 | 180.0° | 60.0° |
| H7 | C1 | C2 | H10 | 60.0° | NaN° |
| H8 | C18 | C19 | H9 | 0.5° | 0.0° |
| H16 | C29 | C30 | H18 | 58.9° | 48.3° |
| H16 | C29 | C30 | H19 | 179.8° | 71.5° |
| H17 | C29 | C30 | H18 | 61.7° | 168.8° |
| H17 | C29 | C30 | H19 | 59.2° | 49.0° |
