A1DFA
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 | 1.39Å | |
| C5 | C4 | doub | 1.36Å | 1.35Å | |
| N7 | C8 | sing | 1.34Å | 1.38Å | |
| CL23 | C21 | sing | 1.74Å | 1.74Å | |
| C4 | N9 | sing | 1.38Å | 1.37Å | |
| C4 | C2 | sing | 1.48Å | 1.51Å | |
| C8 | N9 | sing | 1.34Å | 1.37Å | |
| C8 | O10 | doub | 1.22Å | 1.23Å | |
| O3 | C2 | doub | 1.21Å | 1.24Å | |
| C2 | N1 | sing | 1.35Å | 1.35Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | N14 | sing | 1.47Å | 1.48Å | |
| N1 | C12 | sing | 1.47Å | 1.47Å | |
| N1 | C16 | sing | 1.47Å | 1.47Å | |
| C15 | N14 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| N14 | C17 | sing | 1.40Å | 1.39Å | |
| C17 | C18 | doub | 1.39Å | 1.43Å | Aromatic |
| C20 | CL24 | sing | 1.74Å | 1.75Å | |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | N25 | sing | 1.48Å | 1.45Å | |
| N25 | O27 | sing | 1.22Å | 1.23Å | |
| N25 | O26 | doub | 1.22Å | 1.24Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| N7 | H12 | sing | 0.97Å | 1.00Å | |
| N9 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C6 | C5 | 125.4° | 120.6° |
| O11 | C6 | N7 | 119.9° | 120.6° |
| C5 | C6 | N7 | 114.7° | 118.8° |
| C6 | C5 | C4 | 119.4° | 118.4° |
| C6 | C5 | H1 | 120.3° | 120.8° |
| C6 | N7 | C8 | 127.0° | 120.4° |
| C6 | N7 | H12 | 116.5° | 119.8° |
| C5 | C4 | N9 | 121.0° | 119.4° |
| C5 | C4 | C2 | 125.4° | 120.3° |
| C4 | C5 | H1 | 120.3° | 120.8° |
| N7 | C8 | N9 | 113.8° | 121.8° |
| N7 | C8 | O10 | 123.3° | 119.1° |
| C8 | N7 | H12 | 116.5° | 119.8° |
| CL23 | C21 | C22 | 118.6° | 120.0° |
| CL23 | C21 | C20 | 120.9° | 120.0° |
| N9 | C4 | C2 | 113.6° | 120.3° |
| C4 | N9 | C8 | 124.0° | 121.1° |
| C4 | N9 | H13 | 118.0° | 119.4° |
| C4 | C2 | O3 | 116.4° | 120.0° |
| C4 | C2 | N1 | 119.7° | 120.0° |
| N9 | C8 | O10 | 122.9° | 119.1° |
| C8 | N9 | H13 | 118.0° | 119.4° |
| O3 | C2 | N1 | 123.9° | 120.0° |
| C2 | N1 | C12 | 127.4° | 120.9° |
| C2 | N1 | C16 | 119.7° | 120.9° |
| C21 | C22 | C17 | 122.6° | 119.9° |
| C22 | C21 | C20 | 120.5° | 120.0° |
| C21 | C22 | H11 | 118.7° | 120.1° |
| C22 | C17 | N14 | 119.9° | 120.1° |
| C22 | C17 | C18 | 115.4° | 119.9° |
| C17 | C22 | H11 | 118.7° | 120.0° |
| C21 | C20 | CL24 | 122.1° | 119.9° |
| C21 | C20 | C19 | 118.5° | 120.1° |
| C12 | C13 | N14 | 110.5° | 109.4° |
| C13 | C12 | N1 | 110.2° | 108.5° |
| C13 | C12 | H6 | 109.3° | 109.7° |
| C13 | C12 | H7 | 109.3° | 109.6° |
| C12 | C13 | H8 | 109.2° | 109.5° |
| C12 | C13 | H9 | 109.2° | 109.5° |
| C13 | N14 | C15 | 110.7° | 111.2° |
| C13 | N14 | C17 | 117.8° | 111.0° |
| N14 | C13 | H8 | 109.2° | 109.5° |
| N14 | C13 | H9 | 109.2° | 109.5° |
| C12 | N1 | C16 | 112.8° | 118.2° |
| N1 | C12 | H6 | 109.3° | 109.6° |
| N1 | C12 | H7 | 109.3° | 109.7° |
| N1 | C16 | C15 | 110.5° | 108.5° |
| N1 | C16 | H4 | 109.2° | 109.6° |
| N1 | C16 | H5 | 109.2° | 109.8° |
| N14 | C15 | C16 | 110.3° | 109.3° |
| C15 | N14 | C17 | 118.5° | 111.0° |
| N14 | C15 | H2 | 109.3° | 109.4° |
| N14 | C15 | H3 | 109.3° | 109.5° |
| C16 | C15 | H2 | 109.3° | 109.5° |
| C16 | C15 | H3 | 109.3° | 109.6° |
| C15 | C16 | H4 | 109.2° | 109.6° |
| C15 | C16 | H5 | 109.2° | 109.7° |
| N14 | C17 | C18 | 124.7° | 120.0° |
| C17 | C18 | C19 | 121.5° | 119.9° |
| C17 | C18 | N25 | 124.0° | 120.1° |
| CL24 | C20 | C19 | 119.4° | 120.0° |
| C20 | C19 | C18 | 121.3° | 120.1° |
| C20 | C19 | H10 | 119.3° | 119.9° |
| C19 | C18 | N25 | 114.5° | 120.0° |
| C18 | C19 | H10 | 119.3° | 120.0° |
| C18 | N25 | O27 | 119.6° | 120.0° |
| C18 | N25 | O26 | 118.1° | 120.0° |
| O27 | N25 | O26 | 122.0° | 120.0° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H4 | C16 | H5 | 109.5° | 109.6° |
| H6 | C12 | H7 | 109.5° | 109.6° |
| H8 | C13 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C6 | C5 | N7 | 179.9° | 179.8° |
| O11 | C6 | C5 | C4 | 179.8° | 180.0° |
| O11 | C6 | N7 | C8 | 179.9° | 179.7° |
| O11 | C6 | C5 | H1 | 0.2° | 0.3° |
| O11 | C6 | N7 | H12 | 0.1° | 0.2° |
| C6 | C5 | C4 | H1 | 180.0° | 179.7° |
| C5 | C6 | N7 | C8 | 0.0° | 0.1° |
| C6 | C5 | C4 | N9 | 0.2° | 0.5° |
| C6 | C5 | C4 | C2 | 179.9° | 180.0° |
| C5 | C6 | N7 | H12 | 180.0° | 180.0° |
| N7 | C6 | C5 | C4 | 0.1° | 0.2° |
| C6 | N7 | C8 | H12 | 180.0° | 179.9° |
| C6 | N7 | C8 | N9 | 0.0° | 0.1° |
| C6 | N7 | C8 | O10 | 180.0° | 179.7° |
| N7 | C6 | C5 | H1 | 179.9° | 179.9° |
| C5 | C4 | N9 | C2 | 179.7° | 179.5° |
| C5 | C4 | N9 | C8 | 0.3° | 0.5° |
| C5 | C4 | C2 | O3 | 81.2° | 95.0° |
| C5 | C4 | C2 | N1 | 99.3° | 85.0° |
| C5 | C4 | N9 | H13 | 179.7° | 179.5° |
| N7 | C8 | N9 | C4 | 0.2° | 0.2° |
| N7 | C8 | N9 | O10 | 180.0° | 179.8° |
| N7 | C8 | N9 | H13 | 179.8° | 179.8° |
| CL23 | C21 | C22 | C20 | 180.0° | 179.9° |
| CL23 | C21 | C22 | C17 | 180.0° | 180.0° |
| CL23 | C21 | C20 | CL24 | 0.1° | 0.0° |
| CL23 | C21 | C20 | C19 | 179.9° | 180.0° |
| CL23 | C21 | C22 | H11 | 0.0° | 0.1° |
| C4 | N9 | C8 | H13 | 180.0° | 179.9° |
| C4 | N9 | C8 | O10 | 179.8° | 180.0° |
| N9 | C4 | C2 | O3 | 98.5° | 84.5° |
| N9 | C4 | C2 | N1 | 81.0° | 95.5° |
| N9 | C4 | C5 | H1 | 179.8° | 179.8° |
| C2 | C4 | N9 | C8 | 180.0° | 180.0° |
| C4 | C2 | O3 | N1 | 179.4° | 180.0° |
| C4 | C2 | N1 | C12 | 0.4° | 5.1° |
| C4 | C2 | N1 | C16 | 176.3° | 174.9° |
| C2 | C4 | C5 | H1 | 0.1° | 0.3° |
| C2 | C4 | N9 | H13 | 0.0° | 0.1° |
| N9 | C8 | N7 | H12 | 180.0° | 180.0° |
| O10 | C8 | N7 | H12 | 0.0° | 0.2° |
| O10 | C8 | N9 | H13 | 0.2° | 0.0° |
| O3 | C2 | N1 | C12 | 179.0° | 174.9° |
| O3 | C2 | N1 | C16 | 4.3° | 5.1° |
| C2 | N1 | C12 | C13 | 121.7° | 128.8° |
| C2 | N1 | C12 | C16 | 176.9° | 180.0° |
| C2 | N1 | C16 | C15 | 122.0° | 128.7° |
| C2 | N1 | C16 | H4 | 117.8° | 9.1° |
| C2 | N1 | C16 | H5 | 1.9° | 111.4° |
| C2 | N1 | C12 | H6 | 118.2° | 111.5° |
| C2 | N1 | C12 | H7 | 1.6° | 9.0° |
| C21 | C22 | C17 | H11 | 180.0° | 179.9° |
| C21 | C22 | C17 | N14 | 179.9° | 179.7° |
| C21 | C22 | C17 | C18 | 0.0° | 0.1° |
| C22 | C21 | C20 | CL24 | 179.9° | 179.9° |
| C22 | C21 | C20 | C19 | 0.1° | 0.1° |
| C17 | C22 | C21 | C20 | 0.0° | 0.1° |
| C22 | C17 | N14 | C13 | 24.4° | 64.6° |
| C22 | C17 | N14 | C15 | 113.3° | 59.7° |
| C22 | C17 | N14 | C18 | 180.0° | 179.7° |
| C22 | C17 | C18 | C19 | 0.0° | 0.0° |
| C22 | C17 | C18 | N25 | 179.8° | 179.9° |
| C21 | C20 | CL24 | C19 | 179.8° | 180.0° |
| C21 | C20 | C19 | C18 | 0.2° | 0.0° |
| C21 | C20 | C19 | H10 | 179.9° | 180.0° |
| C20 | C21 | C22 | H11 | 180.0° | 180.0° |
| C12 | C13 | N14 | H8 | 120.2° | 120.0° |
| C12 | C13 | N14 | H9 | 120.2° | 119.9° |
| C13 | C12 | N1 | H6 | 120.1° | 119.8° |
| C13 | C12 | N1 | H7 | 120.1° | 119.8° |
| C13 | C12 | N1 | C16 | 55.3° | 51.2° |
| C12 | C13 | N14 | C15 | 58.5° | 63.1° |
| C12 | C13 | N14 | C17 | 160.7° | 172.7° |
| C13 | C12 | H6 | H7 | 119.7° | 120.4° |
| C12 | C13 | H8 | H9 | 119.5° | 120.0° |
| N14 | C13 | C12 | N1 | 56.1° | 53.9° |
| C13 | N14 | C15 | C17 | 140.5° | 124.2° |
| C13 | N14 | C15 | C16 | 58.1° | 63.1° |
| C13 | N14 | C17 | C18 | 155.6° | 115.7° |
| C13 | N14 | C15 | H2 | 62.1° | 177.0° |
| C13 | N14 | C15 | H3 | 178.2° | 56.9° |
| N14 | C13 | C12 | H6 | 64.0° | 65.9° |
| N14 | C13 | C12 | H7 | 176.2° | 173.7° |
| N14 | C13 | H8 | H9 | 119.5° | 120.1° |
| C12 | N1 | C16 | C15 | 55.2° | 51.3° |
| C12 | N1 | C16 | H4 | 65.0° | 170.9° |
| C12 | N1 | C16 | H5 | 175.3° | 68.6° |
| N1 | C12 | H6 | H7 | 119.7° | 120.5° |
| N1 | C12 | C13 | H8 | 64.1° | 66.1° |
| N1 | C12 | C13 | H9 | 176.3° | 173.8° |
| N1 | C16 | C15 | N14 | 55.8° | 53.9° |
| N1 | C16 | C15 | H4 | 120.2° | 119.6° |
| N1 | C16 | C15 | H5 | 120.1° | 120.0° |
| N1 | C16 | C15 | H2 | 64.3° | 173.8° |
| N1 | C16 | C15 | H3 | 175.9° | 66.1° |
| N1 | C16 | H4 | H5 | 119.5° | 120.6° |
| C16 | N1 | C12 | H6 | 64.8° | 68.5° |
| C16 | N1 | C12 | H7 | 175.4° | 171.0° |
| N14 | C15 | C16 | H2 | 120.1° | 119.9° |
| N14 | C15 | C16 | H3 | 120.1° | 120.0° |
| C15 | N14 | C17 | C18 | 66.7° | 120.0° |
| N14 | C15 | H2 | H3 | 119.6° | 120.0° |
| N14 | C15 | C16 | H4 | 64.3° | 173.5° |
| N14 | C15 | C16 | H5 | 176.0° | 66.1° |
| C15 | N14 | C13 | H8 | 61.7° | 56.9° |
| C15 | N14 | C13 | H9 | 178.6° | 177.0° |
| C16 | C15 | N14 | C17 | 161.4° | 172.7° |
| C16 | C15 | H2 | H3 | 119.7° | 120.2° |
| C15 | C16 | H4 | H5 | 119.5° | 120.5° |
| N14 | C17 | C18 | C19 | 180.0° | 179.7° |
| N14 | C17 | C18 | N25 | 0.2° | 0.3° |
| C17 | N14 | C15 | H2 | 78.5° | 52.8° |
| C17 | N14 | C15 | H3 | 41.3° | 67.3° |
| C17 | N14 | C13 | H8 | 79.1° | 67.3° |
| C17 | N14 | C13 | H9 | 40.5° | 52.8° |
| N14 | C17 | C22 | H11 | 0.1° | 0.2° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | N25 | 179.9° | 180.0° |
| C17 | C18 | N25 | O27 | 129.4° | 180.0° |
| C17 | C18 | N25 | O26 | 57.0° | 0.1° |
| C17 | C18 | C19 | H10 | 179.9° | 180.0° |
| C18 | C17 | C22 | H11 | 180.0° | 180.0° |
| CL24 | C20 | C19 | C18 | 180.0° | 180.0° |
| CL24 | C20 | C19 | H10 | 0.0° | 0.0° |
| C20 | C19 | C18 | H10 | 180.0° | 179.9° |
| C20 | C19 | C18 | N25 | 179.7° | 180.0° |
| C19 | C18 | N25 | O27 | 50.7° | 0.1° |
| C19 | C18 | N25 | O26 | 122.9° | 180.0° |
| C18 | N25 | O27 | O26 | 173.4° | 179.9° |
| N25 | C18 | C19 | H10 | 0.3° | 0.0° |
| H2 | C15 | C16 | H4 | 175.6° | 66.6° |
| H2 | C15 | C16 | H5 | 55.9° | 53.8° |
| H3 | C15 | C16 | H4 | 55.8° | 53.6° |
| H3 | C15 | C16 | H5 | 63.9° | 174.0° |
| H6 | C12 | C13 | H8 | 175.8° | 174.1° |
| H6 | C12 | C13 | H9 | 56.2° | 54.1° |
| H7 | C12 | C13 | H8 | 56.0° | 53.7° |
| H7 | C12 | C13 | H9 | 63.6° | 66.3° |
