A1DH2
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 | 1.50Å | |
| C8 | N9 | sing | 1.34Å | 1.38Å | |
| C8 | O10 | doub | 1.22Å | 1.23Å | |
| O3 | C2 | doub | 1.21Å | 1.25Å | |
| C2 | N1 | sing | 1.35Å | 1.34Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | N14 | sing | 1.47Å | 1.48Å | |
| C12 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C16 | sing | 1.47Å | 1.46Å | |
| C15 | N14 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | N14 | sing | 1.40Å | 1.42Å | |
| C17 | C18 | doub | 1.39Å | 1.43Å | Aromatic |
| C20 | CL24 | sing | 1.74Å | 1.75Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | N25 | sing | 1.40Å | 1.38Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| N25 | H13 | sing | 0.97Å | 1.00Å | |
| N25 | H14 | sing | 0.97Å | 1.00Å | |
| N7 | H15 | 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 | 125.2° | 120.6° |
| O11 | C6 | N7 | 120.2° | 120.6° |
| C5 | C6 | N7 | 114.6° | 118.8° |
| C6 | C5 | C4 | 120.2° | 118.4° |
| C6 | C5 | H1 | 119.9° | 120.8° |
| C6 | N7 | C8 | 126.8° | 120.4° |
| C6 | N7 | H15 | 116.6° | 119.8° |
| C5 | C4 | N9 | 120.6° | 119.4° |
| C5 | C4 | C2 | 125.4° | 120.3° |
| C4 | C5 | H1 | 119.9° | 120.8° |
| N7 | C8 | N9 | 114.1° | 121.7° |
| N7 | C8 | O10 | 123.1° | 119.1° |
| C8 | N7 | H15 | 116.6° | 119.8° |
| CL23 | C21 | C22 | 119.2° | 119.9° |
| CL23 | C21 | C20 | 121.4° | 119.9° |
| N9 | C4 | C2 | 114.1° | 120.3° |
| C4 | N9 | C8 | 123.8° | 121.2° |
| C4 | N9 | H2 | 118.1° | 119.5° |
| C4 | C2 | O3 | 116.4° | 119.9° |
| C4 | C2 | N1 | 120.9° | 120.0° |
| N9 | C8 | O10 | 122.8° | 119.1° |
| C8 | N9 | H2 | 118.1° | 119.4° |
| O3 | C2 | N1 | 122.7° | 120.1° |
| C2 | N1 | C12 | 119.2° | 120.8° |
| C2 | N1 | C16 | 127.0° | 120.9° |
| C22 | C21 | C20 | 119.3° | 120.2° |
| C21 | C22 | C17 | 121.2° | 120.0° |
| C21 | C22 | H12 | 119.4° | 120.0° |
| C21 | C20 | CL24 | 121.2° | 120.0° |
| C21 | C20 | C19 | 120.3° | 120.1° |
| C22 | C17 | N14 | 123.1° | 120.1° |
| C22 | C17 | C18 | 119.1° | 119.8° |
| C17 | C22 | H12 | 119.4° | 119.9° |
| C12 | C13 | N14 | 111.0° | 109.5° |
| C13 | C12 | N1 | 110.4° | 108.5° |
| C12 | C13 | H3 | 109.1° | 109.5° |
| C12 | C13 | H4 | 109.1° | 109.5° |
| C13 | C12 | H5 | 109.3° | 109.6° |
| C13 | C12 | H6 | 109.2° | 109.6° |
| C13 | N14 | C15 | 110.2° | 111.5° |
| C13 | N14 | C17 | 114.5° | 111.0° |
| N14 | C13 | H3 | 109.1° | 109.1° |
| N14 | C13 | H4 | 109.1° | 109.7° |
| C12 | N1 | C16 | 113.5° | 118.3° |
| N1 | C12 | H5 | 109.3° | 109.7° |
| N1 | C12 | H6 | 109.2° | 109.7° |
| N1 | C16 | C15 | 110.2° | 108.5° |
| N1 | C16 | H8 | 109.3° | 109.6° |
| N1 | C16 | H9 | 109.3° | 109.6° |
| N14 | C15 | C16 | 108.8° | 109.3° |
| C15 | N14 | C17 | 116.1° | 111.3° |
| N14 | C15 | H10 | 109.6° | 109.5° |
| N14 | C15 | H11 | 109.6° | 109.4° |
| C15 | C16 | H8 | 109.3° | 109.6° |
| C15 | C16 | H9 | 109.3° | 109.8° |
| C16 | C15 | H10 | 109.6° | 109.8° |
| C16 | C15 | H11 | 109.6° | 109.2° |
| N14 | C17 | C18 | 117.8° | 120.1° |
| C17 | C18 | C19 | 118.9° | 119.8° |
| C17 | C18 | N25 | 120.8° | 120.1° |
| CL24 | C20 | C19 | 118.5° | 119.9° |
| C20 | C19 | C18 | 121.1° | 120.0° |
| C20 | C19 | H7 | 119.4° | 120.0° |
| C19 | C18 | N25 | 120.3° | 120.1° |
| C18 | C19 | H7 | 119.4° | 120.0° |
| C18 | N25 | H13 | 109.5° | 120.0° |
| C18 | N25 | H14 | 109.5° | 120.0° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.4° | 109.8° |
| H8 | C16 | H9 | 109.4° | 109.7° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H13 | N25 | H14 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C6 | C5 | N7 | 179.8° | 179.9° |
| O11 | C6 | C5 | C4 | 179.9° | 180.0° |
| O11 | C6 | N7 | C8 | 179.8° | 180.0° |
| O11 | C6 | C5 | H1 | 0.0° | 0.2° |
| O11 | C6 | N7 | H15 | 0.2° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.8° |
| C5 | C6 | N7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C4 | N9 | 0.2° | 0.2° |
| C6 | C5 | C4 | C2 | 179.9° | 179.7° |
| C5 | C6 | N7 | H15 | 180.0° | 179.9° |
| N7 | C6 | C5 | C4 | 0.2° | 0.1° |
| C6 | N7 | C8 | H15 | 180.0° | 180.0° |
| C6 | N7 | C8 | N9 | 0.1° | 0.3° |
| C6 | N7 | C8 | O10 | 180.0° | 179.7° |
| N7 | C6 | C5 | H1 | 179.8° | 179.7° |
| C5 | C4 | N9 | C2 | 179.7° | 179.9° |
| C5 | C4 | N9 | C8 | 0.1° | 0.5° |
| C5 | C4 | C2 | O3 | 79.9° | 95.0° |
| C5 | C4 | C2 | N1 | 99.7° | 85.0° |
| C5 | C4 | N9 | H2 | 179.9° | 179.9° |
| N7 | C8 | N9 | C4 | 0.1° | 0.6° |
| N7 | C8 | N9 | O10 | 179.9° | 179.4° |
| N7 | C8 | N9 | H2 | 180.0° | 180.0° |
| CL23 | C21 | C22 | C20 | 180.0° | 179.7° |
| CL23 | C21 | C22 | C17 | 179.9° | 179.7° |
| CL23 | C21 | C20 | CL24 | 0.1° | 0.4° |
| CL23 | C21 | C20 | C19 | 179.9° | 179.8° |
| CL23 | C21 | C22 | H12 | 0.1° | 0.3° |
| C4 | N9 | C8 | H2 | 180.0° | 179.4° |
| C4 | N9 | C8 | O10 | 180.0° | 180.0° |
| N9 | C4 | C2 | O3 | 100.4° | 85.1° |
| N9 | C4 | C2 | N1 | 80.0° | 94.9° |
| N9 | C4 | C5 | H1 | 179.8° | 180.0° |
| C2 | C4 | N9 | C8 | 179.8° | 179.4° |
| C4 | C2 | O3 | N1 | 179.6° | 180.0° |
| C4 | C2 | N1 | C12 | 5.6° | 174.6° |
| C4 | C2 | N1 | C16 | 180.0° | 5.0° |
| C2 | C4 | C5 | H1 | 0.1° | 0.1° |
| C2 | C4 | N9 | H2 | 0.2° | 0.0° |
| N9 | C8 | N7 | H15 | 179.9° | 179.7° |
| O10 | C8 | N7 | H15 | 0.0° | 0.3° |
| O10 | C8 | N9 | H2 | 0.1° | 0.6° |
| O3 | C2 | N1 | C12 | 174.0° | 5.4° |
| O3 | C2 | N1 | C16 | 0.4° | 174.9° |
| C2 | N1 | C12 | C13 | 123.5° | 129.1° |
| C2 | N1 | C12 | C16 | 175.1° | 179.7° |
| C2 | N1 | C16 | C15 | 119.2° | 128.9° |
| C2 | N1 | C12 | H5 | 116.3° | 9.4° |
| C2 | N1 | C12 | H6 | 3.4° | 111.2° |
| C2 | N1 | C16 | H8 | 120.7° | 111.5° |
| C2 | N1 | C16 | H9 | 0.9° | 9.0° |
| C21 | C22 | C17 | H12 | 180.0° | 179.9° |
| C21 | C22 | C17 | N14 | 180.0° | 180.0° |
| C21 | C22 | C17 | C18 | 0.2° | 0.1° |
| C22 | C21 | C20 | CL24 | 179.9° | 180.0° |
| C22 | C21 | C20 | C19 | 0.1° | 0.1° |
| C20 | C21 | C22 | C17 | 0.1° | 0.1° |
| C21 | C20 | CL24 | C19 | 179.8° | 179.9° |
| C21 | C20 | C19 | C18 | 0.2° | 0.1° |
| C21 | C20 | C19 | H7 | 179.8° | 180.0° |
| C20 | C21 | C22 | H12 | 179.9° | 180.0° |
| C22 | C17 | N14 | C13 | 23.7° | 60.0° |
| C22 | C17 | N14 | C15 | 106.5° | 64.8° |
| C22 | C17 | N14 | C18 | 179.8° | 180.0° |
| C22 | C17 | C18 | C19 | 0.0° | 0.1° |
| C22 | C17 | C18 | N25 | 179.9° | 180.0° |
| C12 | C13 | N14 | H3 | 120.2° | 119.8° |
| C12 | C13 | N14 | H4 | 120.2° | 120.2° |
| C13 | C12 | N1 | H5 | 120.2° | 119.7° |
| C13 | C12 | N1 | H6 | 120.1° | 119.7° |
| C13 | C12 | N1 | C16 | 51.6° | 51.2° |
| C12 | C13 | N14 | C15 | 59.1° | 62.6° |
| C12 | C13 | N14 | C17 | 167.9° | 172.7° |
| C12 | C13 | H3 | H4 | 119.3° | 120.1° |
| C13 | C12 | H5 | H6 | 119.6° | 120.4° |
| N14 | C13 | C12 | N1 | 52.4° | 53.4° |
| C13 | N14 | C15 | C17 | 132.2° | 124.5° |
| C13 | N14 | C15 | C16 | 62.0° | 62.8° |
| C13 | N14 | C17 | C18 | 156.5° | 120.0° |
| N14 | C13 | H3 | H4 | 119.3° | 120.1° |
| N14 | C13 | C12 | H5 | 67.8° | 173.2° |
| N14 | C13 | C12 | H6 | 172.5° | 66.3° |
| C13 | N14 | C15 | H10 | 57.9° | 176.9° |
| C13 | N14 | C15 | H11 | 178.1° | 56.9° |
| C12 | N1 | C16 | C15 | 55.5° | 51.5° |
| N1 | C12 | C13 | H3 | 67.9° | 66.2° |
| N1 | C12 | C13 | H4 | 172.6° | 173.7° |
| N1 | C12 | H5 | H6 | 119.6° | 120.5° |
| C12 | N1 | C16 | H8 | 64.6° | 68.2° |
| C12 | N1 | C16 | H9 | 175.6° | 171.4° |
| N1 | C16 | C15 | N14 | 59.7° | 53.8° |
| N1 | C16 | C15 | H8 | 120.1° | 119.6° |
| N1 | C16 | C15 | H9 | 120.1° | 119.8° |
| C16 | N1 | C12 | H5 | 68.6° | 171.0° |
| C16 | N1 | C12 | H6 | 171.7° | 68.5° |
| N1 | C16 | H8 | H9 | 119.7° | 120.4° |
| N1 | C16 | C15 | H10 | 60.2° | 173.9° |
| N1 | C16 | C15 | H11 | 179.6° | 65.9° |
| N14 | C15 | C16 | H10 | 119.9° | 120.1° |
| N14 | C15 | C16 | H11 | 119.9° | 119.8° |
| C15 | N14 | C17 | C18 | 73.3° | 115.2° |
| C15 | N14 | C13 | H3 | 61.1° | 57.2° |
| C15 | N14 | C13 | H4 | 179.3° | 177.2° |
| N14 | C15 | C16 | H8 | 60.4° | 65.8° |
| N14 | C15 | C16 | H9 | 179.9° | 173.6° |
| N14 | C15 | H10 | H11 | 120.3° | 120.0° |
| C16 | C15 | N14 | C17 | 165.8° | 172.7° |
| C15 | C16 | H8 | H9 | 119.7° | 120.6° |
| C16 | C15 | H10 | H11 | 120.3° | 119.9° |
| N14 | C17 | C18 | C19 | 179.8° | 179.9° |
| N14 | C17 | C18 | N25 | 0.1° | 0.0° |
| C17 | N14 | C13 | H3 | 71.9° | 67.5° |
| C17 | N14 | C13 | H4 | 47.7° | 52.5° |
| C17 | N14 | C15 | H10 | 74.3° | 52.4° |
| C17 | N14 | C15 | H11 | 45.9° | 67.7° |
| N14 | C17 | C22 | H12 | 0.0° | 0.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.1° |
| C17 | C18 | C19 | N25 | 179.9° | 179.9° |
| C17 | C18 | C19 | H7 | 179.8° | 180.0° |
| C18 | C17 | C22 | H12 | 179.9° | 180.0° |
| C17 | C18 | N25 | H13 | 180.0° | 179.9° |
| C17 | C18 | N25 | H14 | 60.0° | 0.0° |
| CL24 | C20 | C19 | C18 | 180.0° | 180.0° |
| CL24 | C20 | C19 | H7 | 0.0° | 0.1° |
| C20 | C19 | C18 | H7 | 180.0° | 179.9° |
| C20 | C19 | C18 | N25 | 179.9° | 180.0° |
| C19 | C18 | N25 | H13 | 0.1° | 0.0° |
| C19 | C18 | N25 | H14 | 120.1° | 179.9° |
| N25 | C18 | C19 | H7 | 0.1° | 0.1° |
| C18 | N25 | H13 | H14 | 120.0° | 179.9° |
| H3 | C13 | C12 | H5 | 172.0° | 53.6° |
| H3 | C13 | C12 | H6 | 52.2° | 174.1° |
| H4 | C13 | C12 | H5 | 52.4° | 66.5° |
| H4 | C13 | C12 | H6 | 67.3° | 54.0° |
| H8 | C16 | C15 | H10 | 179.7° | 54.3° |
| H8 | C16 | C15 | H11 | 59.5° | 174.4° |
| H9 | C16 | C15 | H10 | 59.9° | 66.3° |
| H9 | C16 | C15 | H11 | 60.3° | 53.8° |
