A1DEX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C6 | doub | 1.22Å | 1.23Å | |
| C6 | C5 | sing | 1.47Å | 1.45Å | |
| C6 | N7 | sing | 1.35Å | 1.40Å | |
| C5 | C4 | doub | 1.36Å | 1.36Å | |
| N7 | C8 | sing | 1.34Å | 1.38Å | |
| CL23 | C21 | sing | 1.74Å | 1.76Å | |
| C4 | N9 | sing | 1.38Å | 1.38Å | |
| C4 | C2 | sing | 1.48Å | 1.52Å | |
| C8 | N9 | sing | 1.34Å | 1.38Å | |
| C8 | O10 | doub | 1.22Å | 1.23Å | |
| O3 | C2 | doub | 1.21Å | 1.24Å | |
| C2 | N1 | sing | 1.35Å | 1.34Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | N14 | sing | 1.47Å | 1.47Å | |
| N1 | C12 | sing | 1.47Å | 1.47Å | |
| N1 | C16 | sing | 1.47Å | 1.48Å | |
| C15 | N14 | sing | 1.47Å | 1.48Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| N14 | C17 | sing | 1.40Å | 1.40Å | |
| C17 | C18 | doub | 1.40Å | 1.43Å | Aromatic |
| C20 | CL24 | sing | 1.74Å | 1.74Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | N25 | sing | 1.40Å | 1.41Å | |
| N25 | C26 | sing | 1.35Å | 1.37Å | |
| C26 | O28 | doub | 1.21Å | 1.24Å | |
| C26 | C27 | sing | 1.51Å | 1.49Å | |
| C30 | C27 | sing | 1.53Å | 1.53Å | |
| C30 | C29 | sing | 1.53Å | 1.49Å | |
| C27 | C29 | sing | 1.53Å | 1.52Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| N25 | H18 | sing | 0.97Å | 1.00Å | |
| N7 | H19 | sing | 0.97Å | 1.00Å | |
| N9 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C6 | C5 | 125.1° | 120.6° |
| O11 | C6 | N7 | 120.2° | 120.6° |
| C5 | C6 | N7 | 114.7° | 118.8° |
| C6 | C5 | C4 | 119.9° | 118.5° |
| C6 | C5 | H1 | 120.1° | 120.8° |
| C6 | N7 | C8 | 126.6° | 120.4° |
| C6 | N7 | H19 | 116.7° | 119.8° |
| C5 | C4 | N9 | 120.9° | 119.4° |
| C5 | C4 | C2 | 125.5° | 120.4° |
| C4 | C5 | H1 | 120.0° | 120.7° |
| N7 | C8 | N9 | 114.2° | 121.8° |
| N7 | C8 | O10 | 122.9° | 119.1° |
| C8 | N7 | H19 | 116.7° | 119.8° |
| CL23 | C21 | C22 | 119.2° | 119.9° |
| CL23 | C21 | C20 | 120.6° | 120.0° |
| N9 | C4 | C2 | 113.7° | 120.3° |
| C4 | N9 | C8 | 123.7° | 121.2° |
| C4 | N9 | H2 | 118.2° | 119.4° |
| C4 | C2 | O3 | 116.9° | 120.0° |
| C4 | C2 | N1 | 118.7° | 120.0° |
| N9 | C8 | O10 | 122.9° | 119.1° |
| C8 | N9 | H2 | 118.1° | 119.5° |
| O3 | C2 | N1 | 124.4° | 120.0° |
| C2 | N1 | C12 | 125.9° | 120.9° |
| C2 | N1 | C16 | 119.9° | 120.9° |
| C21 | C22 | C17 | 121.1° | 120.0° |
| C22 | C21 | C20 | 120.2° | 120.1° |
| C21 | C22 | H12 | 119.4° | 120.0° |
| C22 | C17 | N14 | 122.1° | 120.1° |
| C22 | C17 | C18 | 117.9° | 119.8° |
| C17 | C22 | H12 | 119.4° | 120.0° |
| C21 | C20 | CL24 | 121.2° | 119.9° |
| C21 | C20 | C19 | 119.9° | 120.2° |
| C12 | C13 | N14 | 113.7° | 109.4° |
| C13 | C12 | N1 | 108.6° | 108.5° |
| C13 | C12 | H3 | 109.7° | 109.6° |
| C13 | C12 | H4 | 109.7° | 109.8° |
| C12 | C13 | H5 | 108.4° | 109.5° |
| C12 | C13 | H6 | 108.4° | 109.5° |
| C13 | N14 | C15 | 110.8° | 111.2° |
| C13 | N14 | C17 | 118.7° | 111.0° |
| N14 | C13 | H5 | 108.4° | 109.5° |
| N14 | C13 | H6 | 108.4° | 109.5° |
| C12 | N1 | C16 | 113.6° | 118.2° |
| N1 | C12 | H3 | 109.7° | 109.6° |
| N1 | C12 | H4 | 109.7° | 109.6° |
| N1 | C16 | C15 | 111.5° | 108.5° |
| N1 | C16 | H9 | 109.0° | 109.6° |
| N1 | C16 | H10 | 109.0° | 109.6° |
| N14 | C15 | C16 | 111.5° | 109.3° |
| C15 | N14 | C17 | 118.8° | 111.0° |
| N14 | C15 | H7 | 109.0° | 109.5° |
| N14 | C15 | H8 | 109.0° | 109.5° |
| C16 | C15 | H7 | 109.0° | 109.5° |
| C16 | C15 | H8 | 109.0° | 109.5° |
| C15 | C16 | H9 | 109.0° | 109.6° |
| C15 | C16 | H10 | 109.0° | 109.6° |
| N14 | C17 | C18 | 119.9° | 120.1° |
| C17 | C18 | C19 | 120.1° | 119.8° |
| C17 | C18 | N25 | 119.9° | 120.0° |
| CL24 | C20 | C19 | 118.9° | 119.9° |
| C20 | C19 | C18 | 120.8° | 120.0° |
| C20 | C19 | H11 | 119.6° | 120.0° |
| C19 | C18 | N25 | 120.0° | 120.1° |
| C18 | C19 | H11 | 119.6° | 120.0° |
| C18 | N25 | C26 | 130.6° | 120.0° |
| C18 | N25 | H18 | 114.7° | 120.1° |
| N25 | C26 | O28 | 119.0° | 120.0° |
| N25 | C26 | C27 | 118.9° | 120.0° |
| C26 | N25 | H18 | 114.7° | 120.0° |
| O28 | C26 | C27 | 122.1° | 120.0° |
| C26 | C27 | C30 | 117.2° | 117.5° |
| C26 | C27 | C29 | 117.1° | 117.5° |
| C26 | C27 | H13 | 117.4° | 115.5° |
| C27 | C30 | C29 | 60.5° | 60.0° |
| C30 | C27 | C29 | 58.7° | 60.0° |
| C30 | C27 | H13 | 116.6° | 117.6° |
| C27 | C30 | H16 | 119.9° | 117.5° |
| C27 | C30 | H17 | 119.9° | 117.5° |
| C30 | C29 | C27 | 60.8° | 60.0° |
| C30 | C29 | H14 | 119.8° | 117.4° |
| C30 | C29 | H15 | 119.9° | 117.5° |
| C29 | C30 | H16 | 119.9° | 117.5° |
| C29 | C30 | H17 | 119.9° | 117.5° |
| C29 | C27 | H13 | 116.8° | 117.5° |
| C27 | C29 | H14 | 119.8° | 117.5° |
| C27 | C29 | H15 | 119.9° | 117.5° |
| H3 | C12 | H4 | 109.4° | 109.6° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.4° | 109.7° |
| H14 | C29 | H15 | 109.5° | 115.6° |
| H16 | C30 | H17 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C6 | C5 | N7 | 179.4° | 180.0° |
| O11 | C6 | C5 | C4 | 179.8° | 180.0° |
| O11 | C6 | N7 | C8 | 179.2° | 180.0° |
| O11 | C6 | C5 | H1 | 0.2° | 0.0° |
| O11 | C6 | N7 | H19 | 0.8° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C5 | C6 | N7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C4 | N9 | 0.7° | 0.0° |
| C6 | C5 | C4 | C2 | 179.8° | 179.7° |
| C5 | C6 | N7 | H19 | 179.8° | 180.0° |
| N7 | C6 | C5 | C4 | 0.4° | 0.0° |
| C6 | N7 | C8 | H19 | 180.0° | 180.0° |
| C6 | N7 | C8 | N9 | 0.6° | 0.0° |
| C6 | N7 | C8 | O10 | 179.7° | 180.0° |
| N7 | C6 | C5 | H1 | 179.6° | 180.0° |
| C5 | C4 | N9 | C2 | 179.2° | 179.7° |
| C5 | C4 | N9 | C8 | 0.4° | 0.0° |
| C5 | C4 | C2 | O3 | 78.5° | 95.0° |
| C5 | C4 | C2 | N1 | 101.3° | 85.0° |
| C5 | C4 | N9 | H2 | 179.6° | 179.8° |
| N7 | C8 | N9 | C4 | 0.3° | 0.0° |
| N7 | C8 | N9 | O10 | 179.8° | 180.0° |
| N7 | C8 | N9 | H2 | 179.7° | 179.8° |
| CL23 | C21 | C22 | C20 | 179.7° | 180.0° |
| CL23 | C21 | C22 | C17 | 179.7° | 180.0° |
| CL23 | C21 | C20 | CL24 | 0.2° | 0.0° |
| CL23 | C21 | C20 | C19 | 179.6° | 180.0° |
| CL23 | C21 | C22 | H12 | 0.3° | 0.0° |
| C4 | N9 | C8 | H2 | 180.0° | 179.8° |
| C4 | N9 | C8 | O10 | 180.0° | 180.0° |
| N9 | C4 | C2 | O3 | 102.3° | 84.7° |
| N9 | C4 | C2 | N1 | 77.9° | 95.3° |
| N9 | C4 | C5 | H1 | 179.3° | 180.0° |
| C2 | C4 | N9 | C8 | 179.6° | 179.7° |
| C4 | C2 | O3 | N1 | 179.8° | 180.0° |
| C4 | C2 | N1 | C12 | 6.9° | 5.1° |
| C4 | C2 | N1 | C16 | 177.5° | 174.7° |
| C2 | C4 | C5 | H1 | 0.2° | 0.2° |
| C2 | C4 | N9 | H2 | 0.4° | 0.1° |
| N9 | C8 | N7 | H19 | 179.4° | 180.0° |
| O10 | C8 | N7 | H19 | 0.3° | 0.0° |
| O10 | C8 | N9 | H2 | 0.0° | 0.2° |
| O3 | C2 | N1 | C12 | 172.9° | 175.0° |
| O3 | C2 | N1 | C16 | 2.3° | 5.3° |
| C2 | N1 | C12 | C13 | 116.8° | 129.1° |
| C2 | N1 | C12 | C16 | 171.2° | 179.7° |
| C2 | N1 | C16 | C15 | 117.5° | 129.1° |
| C2 | N1 | C12 | H3 | 123.3° | 9.4° |
| C2 | N1 | C12 | H4 | 3.1° | 111.0° |
| C2 | N1 | C16 | H9 | 122.2° | 111.2° |
| C2 | N1 | C16 | H10 | 2.9° | 9.3° |
| C21 | C22 | C17 | H12 | 180.0° | 180.0° |
| C21 | C22 | C17 | N14 | 179.2° | 179.7° |
| C21 | C22 | C17 | C18 | 0.5° | 0.0° |
| C22 | C21 | C20 | CL24 | 179.5° | 180.0° |
| C22 | C21 | C20 | C19 | 0.1° | 0.0° |
| C17 | C22 | C21 | C20 | 0.1° | 0.0° |
| C22 | C17 | N14 | C13 | 21.8° | 60.2° |
| C22 | C17 | N14 | C15 | 117.9° | 64.1° |
| C22 | C17 | N14 | C18 | 178.7° | 179.8° |
| C22 | C17 | C18 | C19 | 1.0° | 0.0° |
| C22 | C17 | C18 | N25 | 179.6° | 179.9° |
| C21 | C20 | CL24 | C19 | 179.4° | 180.0° |
| C21 | C20 | C19 | C18 | 0.6° | 0.0° |
| C21 | C20 | C19 | H11 | 179.4° | 180.0° |
| C20 | C21 | C22 | H12 | 180.0° | 180.0° |
| C12 | C13 | N14 | H5 | 120.6° | 120.0° |
| C12 | C13 | N14 | H6 | 120.6° | 120.0° |
| C13 | C12 | N1 | H3 | 119.9° | 119.7° |
| C13 | C12 | N1 | H4 | 119.9° | 119.9° |
| C13 | C12 | N1 | C16 | 54.4° | 51.2° |
| C12 | C13 | N14 | C15 | 56.2° | 63.1° |
| C12 | C13 | N14 | C17 | 161.1° | 172.8° |
| C13 | C12 | H3 | H4 | 120.4° | 120.6° |
| C12 | C13 | H5 | H6 | 118.1° | 120.1° |
| N14 | C13 | C12 | N1 | 55.7° | 53.9° |
| C13 | N14 | C15 | C17 | 142.6° | 124.1° |
| C13 | N14 | C15 | C16 | 53.3° | 63.1° |
| C13 | N14 | C17 | C18 | 156.9° | 120.0° |
| N14 | C13 | C12 | H3 | 64.2° | 173.6° |
| N14 | C13 | C12 | H4 | 175.5° | 66.0° |
| N14 | C13 | H5 | H6 | 118.1° | 120.0° |
| C13 | N14 | C15 | H7 | 67.0° | 176.9° |
| C13 | N14 | C15 | H8 | 173.6° | 56.9° |
| C12 | N1 | C16 | C15 | 54.3° | 51.2° |
| N1 | C12 | H3 | H4 | 120.4° | 120.4° |
| N1 | C12 | C13 | H5 | 64.9° | 66.1° |
| N1 | C12 | C13 | H6 | 176.3° | 173.8° |
| C12 | N1 | C16 | H9 | 66.0° | 68.5° |
| C12 | N1 | C16 | H10 | 174.6° | 170.9° |
| N1 | C16 | C15 | N14 | 52.4° | 53.9° |
| N1 | C16 | C15 | H9 | 120.3° | 119.7° |
| N1 | C16 | C15 | H10 | 120.3° | 119.7° |
| C16 | N1 | C12 | H3 | 65.5° | 170.9° |
| C16 | N1 | C12 | H4 | 174.2° | 68.8° |
| N1 | C16 | C15 | H7 | 67.9° | 173.8° |
| N1 | C16 | C15 | H8 | 172.7° | 66.1° |
| N1 | C16 | H9 | H10 | 119.1° | 120.5° |
| N14 | C15 | C16 | H7 | 120.3° | 119.9° |
| N14 | C15 | C16 | H8 | 120.3° | 120.0° |
| C15 | N14 | C17 | C18 | 63.4° | 115.7° |
| C15 | N14 | C13 | H5 | 64.4° | 56.8° |
| C15 | N14 | C13 | H6 | 176.8° | 176.9° |
| N14 | C15 | H7 | H8 | 119.1° | 120.1° |
| N14 | C15 | C16 | H9 | 67.9° | 65.9° |
| N14 | C15 | C16 | H10 | 172.7° | 173.6° |
| C16 | C15 | N14 | C17 | 164.1° | 172.7° |
| C16 | C15 | H7 | H8 | 119.1° | 120.1° |
| C15 | C16 | H9 | H10 | 119.1° | 120.5° |
| N14 | C17 | C18 | C19 | 179.7° | 179.8° |
| N14 | C17 | C18 | N25 | 0.9° | 0.3° |
| C17 | N14 | C13 | H5 | 78.3° | 67.3° |
| C17 | N14 | C13 | H6 | 40.5° | 52.8° |
| C17 | N14 | C15 | H7 | 75.6° | 52.8° |
| C17 | N14 | C15 | H8 | 43.8° | 67.3° |
| N14 | C17 | C22 | H12 | 0.8° | 0.2° |
| C17 | C18 | C19 | C20 | 1.0° | 0.0° |
| C17 | C18 | C19 | N25 | 179.4° | 179.9° |
| C17 | C18 | N25 | C26 | 71.1° | 155.3° |
| C17 | C18 | C19 | H11 | 179.0° | 180.0° |
| C18 | C17 | C22 | H12 | 179.5° | 180.0° |
| C17 | C18 | N25 | H18 | 108.9° | 24.8° |
| CL24 | C20 | C19 | C18 | 180.0° | 180.0° |
| CL24 | C20 | C19 | H11 | 0.0° | 0.0° |
| C20 | C19 | C18 | H11 | 180.0° | 180.0° |
| C20 | C19 | C18 | N25 | 179.5° | 179.9° |
| C19 | C18 | N25 | C26 | 109.4° | 24.8° |
| C19 | C18 | N25 | H18 | 70.6° | 155.2° |
| C18 | N25 | C26 | H18 | 180.0° | 180.0° |
| C18 | N25 | C26 | O28 | 4.4° | 5.6° |
| C18 | N25 | C26 | C27 | 177.2° | 174.5° |
| N25 | C18 | C19 | H11 | 0.4° | 0.1° |
| N25 | C26 | O28 | C27 | 178.3° | 179.9° |
| N25 | C26 | C27 | C30 | 22.2° | 111.4° |
| N25 | C26 | C27 | C29 | 44.7° | 180.0° |
| N25 | C26 | C27 | H13 | 168.7° | 34.4° |
| O28 | C26 | C27 | C30 | 156.2° | 68.6° |
| O28 | C26 | C27 | C29 | 136.9° | 0.1° |
| O28 | C26 | C27 | H13 | 9.7° | 145.7° |
| O28 | C26 | N25 | H18 | 175.6° | 174.4° |
| C26 | C27 | C30 | C29 | 106.7° | 107.5° |
| C26 | C27 | C30 | H13 | 146.8° | 145.0° |
| C26 | C27 | C29 | H13 | 146.8° | 144.9° |
| C26 | C27 | C29 | H14 | 143.5° | 0.1° |
| C26 | C27 | C29 | H15 | 2.9° | 145.0° |
| C26 | C27 | C30 | H16 | 143.7° | 145.1° |
| C26 | C27 | C30 | H17 | 2.9° | 0.0° |
| C27 | C26 | N25 | H18 | 2.8° | 5.5° |
| C27 | C30 | C29 | H16 | 109.6° | 107.5° |
| C27 | C30 | C29 | H17 | 109.6° | 107.5° |
| C30 | C27 | C29 | H13 | 106.3° | 107.6° |
| C27 | C30 | C29 | H14 | 109.7° | 107.5° |
| C27 | C30 | C29 | H15 | 109.7° | 107.5° |
| C27 | C30 | H16 | H17 | 144.5° | 145.7° |
| C30 | C29 | H14 | H15 | 144.3° | 145.6° |
| C29 | C30 | H16 | H17 | 144.5° | 145.7° |
| C27 | C29 | H14 | H15 | 144.3° | 145.8° |
| H3 | C12 | C13 | H5 | 175.2° | 53.6° |
| H3 | C12 | C13 | H6 | 56.4° | 66.5° |
| H4 | C12 | C13 | H5 | 54.9° | 174.1° |
| H4 | C12 | C13 | H6 | 63.9° | 54.0° |
| H7 | C15 | C16 | H9 | 171.8° | 54.1° |
| H7 | C15 | C16 | H10 | 52.4° | 66.5° |
| H8 | C15 | C16 | H9 | 52.4° | 174.1° |
| H8 | C15 | C16 | H10 | 67.0° | 53.6° |
| H13 | C27 | C29 | H14 | 3.3° | 145.0° |
| H13 | C27 | C29 | H15 | 144.0° | 0.1° |
| H13 | C27 | C30 | H16 | 3.1° | 0.0° |
| H13 | C27 | C30 | H17 | 143.9° | 145.0° |
| H14 | C29 | C30 | H16 | 0.1° | 145.0° |
| H14 | C29 | C30 | H17 | 140.7° | 0.0° |
| H15 | C29 | C30 | H16 | 140.7° | 0.0° |
| H15 | C29 | C30 | H17 | 0.1° | 145.0° |
