DNI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | N25 | sing | 1.22Å | 1.40Å | |
| O24 | C20 | sing | 1.36Å | 1.40Å | |
| N25 | O26 | doub | 1.22Å | 1.40Å | |
| N25 | C19 | sing | 1.48Å | 1.44Å | |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| O23 | C21 | sing | 1.36Å | 1.40Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C22 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C15 | sing | 1.48Å | 1.52Å | |
| O14 | C15 | sing | 1.34Å | 1.30Å | Aromatic |
| O14 | N13 | sing | 1.21Å | 1.32Å | Aromatic |
| C15 | N16 | doub | 1.32Å | 1.33Å | Aromatic |
| N13 | C12 | doub | 1.31Å | 1.33Å | Aromatic |
| N16 | C12 | sing | 1.35Å | 1.37Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C12 | C03 | sing | 1.48Å | 1.52Å | |
| C02 | C03 | doub | 1.40Å | 1.38Å | Aromatic |
| C02 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| CL1 | C07 | sing | 1.74Å | 1.78Å | |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | CL2 | sing | 1.74Å | 1.78Å | |
| C04 | N05 | doub | 1.32Å | 1.32Å | Aromatic |
| C06 | N05 | sing | 1.32Å | 1.31Å | Aromatic |
| C06 | C09 | sing | 1.51Å | 1.52Å | |
| N05 | O10 | sing | 1.42Å | 1.40Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| O23 | H10 | sing | 0.97Å | 0.95Å | |
| O24 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | N25 | O26 | 120.6° | 120.0° |
| O27 | N25 | C19 | 121.8° | 120.0° |
| O24 | C20 | C19 | 119.8° | 119.9° |
| O24 | C20 | C21 | 120.4° | 119.9° |
| C20 | O24 | H11 | 109.5° | 114.0° |
| O26 | N25 | C19 | 117.6° | 120.0° |
| N25 | C19 | C20 | 121.5° | 119.9° |
| N25 | C19 | C18 | 118.3° | 119.9° |
| C19 | C20 | C21 | 119.7° | 120.1° |
| C20 | C19 | C18 | 120.2° | 120.1° |
| C20 | C21 | O23 | 119.5° | 120.0° |
| C20 | C21 | C22 | 120.2° | 120.0° |
| C19 | C18 | C17 | 120.1° | 120.0° |
| C19 | C18 | H1 | 119.9° | 120.0° |
| O23 | C21 | C22 | 120.3° | 120.0° |
| C21 | O23 | H10 | 109.5° | 114.0° |
| C21 | C22 | C17 | 119.5° | 119.8° |
| C21 | C22 | H2 | 120.3° | 120.1° |
| C18 | C17 | C22 | 120.2° | 119.9° |
| C18 | C17 | C15 | 118.3° | 120.1° |
| C17 | C18 | H1 | 120.0° | 120.0° |
| C22 | C17 | C15 | 121.5° | 120.0° |
| C17 | C22 | H2 | 120.2° | 120.1° |
| C17 | C15 | O14 | 125.7° | 126.5° |
| C17 | C15 | N16 | 125.5° | 126.6° |
| C15 | O14 | N13 | 109.0° | 109.9° |
| O14 | C15 | N16 | 108.8° | 106.9° |
| O14 | N13 | C12 | 108.8° | 110.4° |
| C15 | N16 | C12 | 107.0° | 105.5° |
| N13 | C12 | N16 | 106.4° | 107.4° |
| N13 | C12 | C03 | 127.7° | 126.3° |
| N16 | C12 | C03 | 125.8° | 126.3° |
| C01 | C02 | C03 | 120.8° | 120.9° |
| C01 | C02 | C07 | 120.7° | 120.8° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C12 | C03 | C02 | 120.9° | 120.5° |
| C12 | C03 | C04 | 119.7° | 120.5° |
| C03 | C02 | C07 | 118.4° | 118.3° |
| C02 | C03 | C04 | 119.4° | 119.0° |
| C02 | C07 | CL1 | 120.0° | 120.3° |
| C02 | C07 | C06 | 119.1° | 119.3° |
| C03 | C04 | CL2 | 119.9° | 119.7° |
| C03 | C04 | N05 | 120.3° | 120.6° |
| CL1 | C07 | C06 | 120.9° | 120.4° |
| C07 | C06 | N05 | 120.6° | 121.0° |
| C07 | C06 | C09 | 120.6° | 119.5° |
| CL2 | C04 | N05 | 119.9° | 119.7° |
| C04 | N05 | C06 | 122.2° | 121.8° |
| C04 | N05 | O10 | 119.2° | 119.1° |
| N05 | C06 | C09 | 118.8° | 119.5° |
| C06 | N05 | O10 | 118.6° | 119.1° |
| C06 | C09 | H6 | 109.5° | 109.5° |
| C06 | C09 | H7 | 109.5° | 109.5° |
| C06 | C09 | H8 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H6 | C09 | H7 | 109.5° | 109.4° |
| H6 | C09 | H8 | 109.4° | 109.5° |
| H7 | C09 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | N25 | O26 | C19 | 179.5° | 180.0° |
| O27 | N25 | C19 | C20 | 5.1° | 0.0° |
| O27 | N25 | C19 | C18 | 174.5° | 180.0° |
| O24 | C20 | C19 | N25 | 0.2° | 0.0° |
| O24 | C20 | C19 | C21 | 180.0° | 180.0° |
| O24 | C20 | C19 | C18 | 179.7° | 180.0° |
| O24 | C20 | C21 | O23 | 0.1° | 0.0° |
| O24 | C20 | C21 | C22 | 179.8° | 179.8° |
| O26 | N25 | C19 | C20 | 175.4° | 179.9° |
| O26 | N25 | C19 | C18 | 5.0° | 0.0° |
| N25 | C19 | C20 | C18 | 179.5° | 180.0° |
| N25 | C19 | C20 | C21 | 179.8° | 180.0° |
| N25 | C19 | C18 | C17 | 180.0° | 180.0° |
| N25 | C19 | C18 | H1 | 0.0° | 0.0° |
| C19 | C20 | C21 | O23 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.2° |
| C20 | C19 | C18 | C17 | 0.5° | 0.0° |
| C20 | C19 | C18 | H1 | 179.5° | 179.9° |
| C19 | C20 | O24 | H11 | 2.6° | 89.9° |
| C21 | C20 | C19 | C18 | 0.3° | 0.0° |
| C20 | C21 | O23 | C22 | 179.8° | 179.8° |
| C20 | C21 | C22 | C17 | 0.2° | 0.5° |
| C20 | C21 | C22 | H2 | 179.8° | 179.8° |
| C20 | C21 | O23 | H10 | 180.0° | 90.1° |
| C21 | C20 | O24 | H11 | 177.4° | 90.0° |
| C19 | C18 | C17 | H1 | 180.0° | 179.9° |
| C19 | C18 | C17 | C22 | 0.5° | 0.3° |
| C19 | C18 | C17 | C15 | 179.7° | 180.0° |
| O23 | C21 | C22 | C17 | 180.0° | 179.7° |
| O23 | C21 | C22 | H2 | 0.0° | 0.0° |
| C21 | C22 | C17 | C18 | 0.4° | 0.5° |
| C21 | C22 | C17 | H2 | 180.0° | 179.7° |
| C21 | C22 | C17 | C15 | 179.6° | 179.7° |
| C22 | C21 | O23 | H10 | 0.2° | 89.7° |
| C18 | C17 | C22 | C15 | 179.2° | 179.8° |
| C18 | C17 | C15 | O14 | 28.4° | 0.3° |
| C18 | C17 | C15 | N16 | 150.1° | 180.0° |
| C18 | C17 | C22 | H2 | 179.6° | 179.7° |
| C22 | C17 | C15 | O14 | 152.4° | 179.5° |
| C22 | C17 | C15 | N16 | 29.2° | 0.2° |
| C22 | C17 | C18 | H1 | 179.5° | 179.8° |
| C17 | C15 | O14 | N16 | 178.7° | 179.8° |
| C17 | C15 | O14 | N13 | 179.3° | 179.8° |
| C17 | C15 | N16 | C12 | 179.4° | 179.9° |
| C15 | C17 | C18 | H1 | 0.3° | 0.0° |
| C15 | C17 | C22 | H2 | 0.4° | 0.0° |
| C15 | O14 | N13 | C12 | 0.3° | 0.2° |
| O14 | C15 | N16 | C12 | 0.7° | 0.2° |
| N13 | O14 | C15 | N16 | 0.6° | 0.0° |
| O14 | N13 | C12 | N16 | 0.2° | 0.3° |
| O14 | N13 | C12 | C03 | 179.7° | 180.0° |
| C15 | N16 | C12 | N13 | 0.5° | 0.2° |
| C15 | N16 | C12 | C03 | 180.0° | 180.0° |
| N13 | C12 | N16 | C03 | 179.5° | 179.8° |
| N13 | C12 | C03 | C02 | 87.1° | 0.0° |
| N13 | C12 | C03 | C04 | 93.5° | 180.0° |
| N16 | C12 | C03 | C02 | 93.5° | 179.8° |
| N16 | C12 | C03 | C04 | 85.9° | 0.3° |
| C01 | C02 | C03 | C12 | 0.4° | 0.1° |
| C01 | C02 | C03 | C07 | 180.0° | 179.7° |
| C01 | C02 | C03 | C04 | 179.8° | 180.0° |
| C01 | C02 | C07 | CL1 | 0.1° | 0.0° |
| C01 | C02 | C07 | C06 | 180.0° | 180.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C12 | C03 | C02 | C04 | 179.4° | 180.0° |
| C12 | C03 | C02 | C07 | 179.6° | 179.8° |
| C12 | C03 | C04 | CL2 | 0.6° | 0.0° |
| C12 | C03 | C04 | N05 | 179.7° | 180.0° |
| C03 | C02 | C07 | CL1 | 179.9° | 179.7° |
| C03 | C02 | C07 | C06 | 0.1° | 0.3° |
| C02 | C03 | C04 | CL2 | 180.0° | 179.9° |
| C02 | C03 | C04 | N05 | 0.3° | 0.0° |
| C03 | C02 | C01 | H3 | 90.0° | 90.0° |
| C03 | C02 | C01 | H4 | 150.0° | 150.0° |
| C03 | C02 | C01 | H5 | 30.0° | 30.0° |
| C07 | C02 | C03 | C04 | 0.2° | 0.3° |
| C02 | C07 | CL1 | C06 | 179.9° | 180.0° |
| C02 | C07 | C06 | N05 | 0.0° | 0.0° |
| C02 | C07 | C06 | C09 | 179.9° | 179.7° |
| C07 | C02 | C01 | H3 | 90.0° | 90.3° |
| C07 | C02 | C01 | H4 | 30.0° | 29.7° |
| C07 | C02 | C01 | H5 | 150.0° | 149.7° |
| C03 | C04 | CL2 | N05 | 179.7° | 179.9° |
| C03 | C04 | N05 | C06 | 0.3° | 0.3° |
| C03 | C04 | N05 | O10 | 179.8° | 180.0° |
| CL1 | C07 | C06 | N05 | 180.0° | 180.0° |
| CL1 | C07 | C06 | C09 | 0.0° | 0.3° |
| C07 | C06 | N05 | C04 | 0.1° | 0.3° |
| C07 | C06 | N05 | C09 | 180.0° | 179.6° |
| C07 | C06 | N05 | O10 | 180.0° | 180.0° |
| C07 | C06 | C09 | H6 | 90.0° | 90.3° |
| C07 | C06 | C09 | H7 | 150.0° | 29.7° |
| C07 | C06 | C09 | H8 | 30.0° | 149.7° |
| CL2 | C04 | N05 | C06 | 179.9° | 179.7° |
| CL2 | C04 | N05 | O10 | 0.1° | 0.1° |
| C04 | N05 | C06 | O10 | 180.0° | 179.7° |
| C04 | N05 | C06 | C09 | 179.9° | 180.0° |
| N05 | C06 | C09 | H6 | 90.0° | 90.1° |
| N05 | C06 | C09 | H7 | 30.0° | 150.0° |
| N05 | C06 | C09 | H8 | 150.0° | 30.0° |
| C09 | C06 | N05 | O10 | 0.0° | 0.4° |
| C06 | C09 | H6 | H7 | 120.0° | 120.0° |
| C06 | C09 | H6 | H8 | 120.0° | 120.1° |
| C06 | C09 | H7 | H8 | 120.0° | 120.0° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H6 | C09 | H7 | H8 | 120.0° | 120.0° |
