2C4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C2 | doub | 1.32Å | 1.41Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C27 | O26 | sing | 1.45Å | 1.43Å | |
| O5 | C4 | sing | 1.35Å | 1.36Å | |
| O5 | C6 | sing | 1.43Å | 1.43Å | |
| C4 | N7 | doub | 1.32Å | 1.37Å | Aromatic |
| C1 | C13 | sing | 1.41Å | 1.39Å | |
| C1 | C8 | doub | 1.41Å | 1.40Å | Aromatic |
| O26 | C24 | sing | 1.35Å | 1.37Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | |
| N7 | C8 | sing | 1.33Å | 1.36Å | Aromatic |
| O15 | C14 | doub | 1.22Å | 1.23Å | |
| C8 | N9 | sing | 1.37Å | 1.40Å | |
| C24 | O25 | doub | 1.22Å | 1.24Å | |
| C24 | C19 | sing | 1.48Å | 1.40Å | |
| C12 | C14 | sing | 1.47Å | 1.41Å | |
| C12 | C10 | sing | 1.47Å | 1.40Å | |
| C14 | N16 | sing | 1.35Å | 1.35Å | |
| C18 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| N9 | C10 | sing | 1.35Å | 1.41Å | |
| C19 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | O11 | doub | 1.22Å | 1.24Å | |
| N16 | C17 | sing | 1.40Å | 1.33Å | |
| C17 | C22 | doub | 1.39Å | 1.37Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | CL2 | sing | 1.74Å | 1.75Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| N9 | H7 | sing | 0.97Å | 1.00Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| N16 | H9 | sing | 0.97Å | 1.00Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N3 | C4 | 119.8° | 121.2° |
| N3 | C2 | C1 | 118.6° | 118.6° |
| N3 | C2 | H8 | 120.7° | 120.7° |
| N3 | C4 | O5 | 114.2° | 118.7° |
| N3 | C4 | N7 | 122.1° | 122.5° |
| C2 | C1 | C13 | 119.2° | 121.2° |
| C2 | C1 | C8 | 119.5° | 118.6° |
| C1 | C2 | H8 | 120.7° | 120.7° |
| C27 | O26 | C24 | 113.7° | 117.0° |
| O26 | C27 | H11 | 109.5° | 109.5° |
| O26 | C27 | H12 | 109.5° | 109.5° |
| O26 | C27 | H13 | 109.5° | 109.4° |
| C4 | O5 | C6 | 110.0° | 117.0° |
| O5 | C4 | N7 | 123.8° | 118.7° |
| O5 | C6 | H1 | 109.5° | 109.5° |
| O5 | C6 | H2 | 109.5° | 109.5° |
| O5 | C6 | H3 | 109.5° | 109.5° |
| C4 | N7 | C8 | 119.5° | 120.6° |
| C13 | C1 | C8 | 121.3° | 120.3° |
| C1 | C13 | C12 | 121.4° | 118.9° |
| C1 | C13 | H4 | 119.3° | 120.6° |
| C1 | C8 | N7 | 120.5° | 118.6° |
| C1 | C8 | N9 | 117.2° | 120.6° |
| O26 | C24 | O25 | 124.7° | 120.0° |
| O26 | C24 | C19 | 113.8° | 120.0° |
| C13 | C12 | C14 | 118.8° | 120.5° |
| C13 | C12 | C10 | 118.6° | 119.2° |
| C12 | C13 | H4 | 119.3° | 120.5° |
| N7 | C8 | N9 | 122.3° | 120.8° |
| O15 | C14 | C12 | 121.5° | 120.0° |
| O15 | C14 | N16 | 122.0° | 120.0° |
| C8 | N9 | C10 | 121.9° | 120.9° |
| C8 | N9 | H7 | 119.1° | 119.6° |
| O25 | C24 | C19 | 121.5° | 120.0° |
| C24 | C19 | C18 | 122.6° | 120.1° |
| C24 | C19 | C20 | 117.6° | 120.1° |
| C14 | C12 | C10 | 122.5° | 120.4° |
| C12 | C14 | N16 | 116.2° | 120.0° |
| C12 | C10 | N9 | 119.6° | 120.3° |
| C12 | C10 | O11 | 121.0° | 119.9° |
| C14 | N16 | C17 | 120.7° | 120.0° |
| C14 | N16 | H9 | 119.7° | 120.0° |
| C19 | C18 | C17 | 118.9° | 119.8° |
| C18 | C19 | C20 | 119.8° | 119.8° |
| C19 | C18 | H10 | 120.6° | 120.1° |
| C18 | C17 | N16 | 127.5° | 120.0° |
| C18 | C17 | C22 | 120.5° | 119.9° |
| C17 | C18 | H10 | 120.5° | 120.1° |
| N9 | C10 | O11 | 119.4° | 119.8° |
| C10 | N9 | H7 | 119.1° | 119.6° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C19 | C20 | H5 | 120.0° | 120.1° |
| N16 | C17 | C22 | 111.9° | 120.0° |
| C17 | N16 | H9 | 119.7° | 120.0° |
| C17 | C22 | C21 | 120.2° | 120.2° |
| C17 | C22 | CL2 | 120.7° | 119.9° |
| C20 | C21 | C22 | 120.6° | 120.3° |
| C21 | C20 | H5 | 120.0° | 120.0° |
| C20 | C21 | H6 | 119.7° | 119.9° |
| C21 | C22 | CL2 | 119.1° | 119.9° |
| C22 | C21 | H6 | 119.7° | 119.9° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H1 | C6 | H3 | 109.4° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H11 | C27 | H12 | 109.5° | 109.5° |
| H11 | C27 | H13 | 109.4° | 109.5° |
| H12 | C27 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C2 | C1 | H8 | 180.0° | 179.9° |
| C2 | N3 | C4 | O5 | 178.5° | 180.0° |
| C2 | N3 | C4 | N7 | 1.1° | 0.1° |
| N3 | C2 | C1 | C13 | 179.8° | 180.0° |
| N3 | C2 | C1 | C8 | 1.1° | 0.1° |
| C4 | N3 | C2 | C1 | 1.5° | 0.1° |
| N3 | C4 | O5 | N7 | 179.6° | 180.0° |
| N3 | C4 | O5 | C6 | 150.0° | 0.1° |
| N3 | C4 | N7 | C8 | 0.4° | 0.0° |
| C4 | N3 | C2 | H8 | 178.5° | 179.9° |
| C2 | C1 | C13 | C8 | 179.1° | 179.9° |
| C2 | C1 | C13 | C12 | 179.5° | 180.0° |
| C2 | C1 | C8 | N7 | 0.4° | 0.1° |
| C2 | C1 | C8 | N9 | 178.4° | 179.9° |
| C2 | C1 | C13 | H4 | 0.5° | 0.1° |
| C27 | O26 | C24 | O25 | 4.7° | 0.0° |
| C27 | O26 | C24 | C19 | 176.5° | 179.9° |
| O26 | C27 | H11 | H12 | 120.0° | 120.1° |
| O26 | C27 | H11 | H13 | 120.0° | 120.0° |
| O26 | C27 | H12 | H13 | 120.0° | 120.0° |
| O5 | C4 | N7 | C8 | 179.2° | 180.0° |
| C4 | O5 | C6 | H1 | 180.0° | 59.9° |
| C4 | O5 | C6 | H2 | 60.0° | 60.0° |
| C4 | O5 | C6 | H3 | 60.0° | 180.0° |
| C6 | O5 | C4 | N7 | 30.5° | 180.0° |
| O5 | C6 | H1 | H2 | 120.0° | 120.0° |
| O5 | C6 | H1 | H3 | 120.0° | 120.0° |
| O5 | C6 | H2 | H3 | 120.0° | 120.0° |
| C4 | N7 | C8 | C1 | 0.0° | 0.0° |
| C4 | N7 | C8 | N9 | 178.7° | 180.0° |
| C1 | C13 | C12 | H4 | 180.0° | 179.9° |
| C13 | C1 | C8 | N7 | 179.4° | 179.9° |
| C13 | C1 | C8 | N9 | 0.7° | 0.1° |
| C1 | C13 | C12 | C14 | 176.9° | 180.0° |
| C1 | C13 | C12 | C10 | 0.5° | 0.1° |
| C13 | C1 | C2 | H8 | 0.2° | 0.2° |
| C8 | C1 | C13 | C12 | 0.4° | 0.1° |
| C1 | C8 | N7 | N9 | 178.7° | 180.0° |
| C1 | C8 | N9 | C10 | 1.7° | 0.0° |
| C8 | C1 | C13 | H4 | 179.6° | 180.0° |
| C1 | C8 | N9 | H7 | 178.3° | 180.0° |
| C8 | C1 | C2 | H8 | 178.9° | 179.9° |
| O26 | C24 | O25 | C19 | 178.7° | 179.9° |
| O26 | C24 | C19 | C18 | 3.8° | 180.0° |
| O26 | C24 | C19 | C20 | 177.1° | 0.1° |
| C24 | O26 | C27 | H11 | 180.0° | 60.0° |
| C24 | O26 | C27 | H12 | 60.0° | 60.0° |
| C24 | O26 | C27 | H13 | 60.0° | 180.0° |
| C13 | C12 | C14 | O15 | 0.1° | 6.0° |
| C13 | C12 | C14 | C10 | 177.3° | 179.9° |
| C13 | C12 | C14 | N16 | 172.7° | 173.9° |
| C13 | C12 | C10 | N9 | 0.5° | 0.1° |
| C13 | C12 | C10 | O11 | 179.9° | 179.9° |
| N7 | C8 | N9 | C10 | 179.5° | 180.0° |
| N7 | C8 | N9 | H7 | 0.5° | 0.0° |
| O15 | C14 | C12 | N16 | 172.8° | 179.9° |
| O15 | C14 | C12 | C10 | 177.5° | 173.9° |
| O15 | C14 | N16 | C17 | 1.9° | 4.7° |
| O15 | C14 | N16 | H9 | 178.0° | 175.3° |
| C8 | N9 | C10 | C12 | 1.6° | 0.0° |
| C8 | N9 | C10 | H7 | 180.0° | 179.9° |
| C8 | N9 | C10 | O11 | 178.9° | 180.0° |
| O25 | C24 | C19 | C18 | 177.4° | 0.1° |
| O25 | C24 | C19 | C20 | 1.7° | 180.0° |
| C24 | C19 | C18 | C20 | 179.1° | 179.9° |
| C24 | C19 | C18 | C17 | 178.7° | 179.9° |
| C24 | C19 | C20 | C21 | 179.7° | 179.7° |
| C24 | C19 | C20 | H5 | 0.3° | 0.1° |
| C24 | C19 | C18 | H10 | 1.3° | 0.1° |
| C14 | C12 | C10 | N9 | 177.8° | 180.0° |
| C14 | C12 | C10 | O11 | 2.7° | 0.0° |
| C12 | C14 | N16 | C17 | 174.7° | 175.4° |
| C14 | C12 | C13 | H4 | 3.1° | 0.1° |
| C12 | C14 | N16 | H9 | 5.2° | 4.6° |
| C10 | C12 | C14 | N16 | 4.7° | 6.2° |
| C12 | C10 | N9 | O11 | 179.5° | 180.0° |
| C10 | C12 | C13 | H4 | 179.5° | 180.0° |
| C12 | C10 | N9 | H7 | 178.4° | 180.0° |
| C14 | N16 | C17 | C18 | 17.6° | 28.7° |
| C14 | N16 | C17 | H9 | 180.0° | 180.0° |
| C14 | N16 | C17 | C22 | 166.5° | 151.0° |
| C19 | C18 | C17 | H10 | 180.0° | 179.9° |
| C19 | C18 | C17 | N16 | 177.4° | 179.7° |
| C19 | C18 | C17 | C22 | 1.8° | 0.1° |
| C18 | C19 | C20 | C21 | 1.1° | 0.1° |
| C18 | C19 | C20 | H5 | 178.9° | 179.7° |
| C17 | C18 | C19 | C20 | 0.4° | 0.1° |
| C18 | C17 | N16 | C22 | 176.0° | 179.7° |
| C18 | C17 | C22 | C21 | 1.7° | 0.2° |
| C18 | C17 | C22 | CL2 | 178.4° | 179.7° |
| C18 | C17 | N16 | H9 | 162.4° | 151.3° |
| C19 | C20 | C21 | H5 | 180.0° | 179.6° |
| C19 | C20 | C21 | C22 | 1.3° | 0.4° |
| C19 | C20 | C21 | H6 | 178.7° | 179.5° |
| C20 | C19 | C18 | H10 | 179.6° | 180.0° |
| O11 | C10 | N9 | H7 | 1.1° | 0.0° |
| N16 | C17 | C22 | C21 | 178.0° | 179.9° |
| N16 | C17 | C22 | CL2 | 2.1° | 0.0° |
| N16 | C17 | C18 | H10 | 2.5° | 0.3° |
| C17 | C22 | C21 | C20 | 0.1° | 0.4° |
| C17 | C22 | C21 | CL2 | 179.9° | 179.9° |
| C17 | C22 | C21 | H6 | 179.9° | 179.5° |
| C22 | C17 | N16 | H9 | 13.6° | 28.9° |
| C22 | C17 | C18 | H10 | 178.2° | 180.0° |
| C20 | C21 | C22 | H6 | 180.0° | 179.9° |
| C20 | C21 | C22 | CL2 | 179.9° | 179.5° |
| C22 | C21 | C20 | H5 | 178.7° | 180.0° |
| CL2 | C22 | C21 | H6 | 0.1° | 0.6° |
| H1 | C6 | H2 | H3 | 120.0° | 120.0° |
| H5 | C20 | C21 | H6 | 1.3° | 0.1° |
| H11 | C27 | H12 | H13 | 120.0° | 120.0° |
