3DC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N21 | C22 | doub | 1.31Å | 1.33Å | Aromatic |
| N21 | N19 | sing | 1.40Å | 1.35Å | Aromatic |
| C22 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N19 | C18 | sing | 1.35Å | 1.34Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.39Å | Aromatic |
| C17 | C11 | sing | 1.49Å | 1.44Å | |
| C10 | C11 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.42Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| N7 | C8 | sing | 1.38Å | 1.37Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.42Å | 1.43Å | Aromatic |
| C9 | N13 | sing | 1.38Å | 1.44Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N16 | doub | 1.32Å | 1.33Å | Aromatic |
| C12 | N13 | sing | 1.35Å | 1.38Å | Aromatic |
| N13 | N14 | sing | 1.40Å | 1.38Å | Aromatic |
| N16 | C15 | sing | 1.33Å | 1.33Å | Aromatic |
| C15 | N14 | doub | 1.30Å | 1.34Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| N19 | H20 | sing | 0.97Å | 1.00Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | N21 | N19 | 105.2° | 108.5° |
| N21 | C22 | C17 | 111.4° | 108.1° |
| N21 | C22 | H10 | 124.3° | 126.0° |
| N21 | N19 | C18 | 112.1° | 108.2° |
| N21 | N19 | H20 | 123.9° | 125.9° |
| C22 | C17 | C18 | 103.9° | 107.6° |
| C22 | C17 | C11 | 128.7° | 126.2° |
| C17 | C22 | H10 | 124.3° | 125.9° |
| C1 | C2 | N3 | 123.9° | 120.9° |
| C2 | C1 | C6 | 118.1° | 119.0° |
| C2 | C1 | H5 | 120.9° | 120.5° |
| C1 | C2 | H6 | 118.0° | 119.5° |
| C2 | N3 | C4 | 117.1° | 121.9° |
| N3 | C2 | H6 | 118.1° | 119.6° |
| C1 | C6 | N7 | 118.5° | 120.8° |
| C1 | C6 | C5 | 118.8° | 118.3° |
| C6 | C1 | H5 | 120.9° | 120.5° |
| N19 | C18 | C17 | 107.4° | 107.6° |
| N19 | C18 | H9 | 126.3° | 126.2° |
| C18 | N19 | H20 | 123.9° | 125.9° |
| N3 | C4 | C5 | 123.7° | 120.9° |
| N3 | C4 | H1 | 118.1° | 119.6° |
| C18 | C17 | C11 | 127.3° | 126.2° |
| C17 | C18 | H9 | 126.3° | 126.2° |
| C17 | C11 | C10 | 127.2° | 126.2° |
| C17 | C11 | C12 | 123.4° | 126.3° |
| C11 | C10 | C9 | 107.4° | 106.9° |
| C10 | C11 | C12 | 109.4° | 107.5° |
| C11 | C10 | H3 | 126.3° | 126.6° |
| C10 | C9 | C8 | 140.3° | 133.5° |
| C10 | C9 | N13 | 106.3° | 108.0° |
| C9 | C10 | H3 | 126.3° | 126.5° |
| N7 | C6 | C5 | 122.6° | 120.9° |
| C6 | N7 | C8 | 131.7° | 119.9° |
| C6 | N7 | H7 | 114.2° | 120.0° |
| C6 | C5 | C4 | 118.3° | 119.0° |
| C6 | C5 | H2 | 120.9° | 120.5° |
| N7 | C8 | C9 | 118.9° | 120.3° |
| N7 | C8 | N16 | 118.8° | 120.4° |
| C8 | N7 | H7 | 114.2° | 120.1° |
| C11 | C12 | N13 | 107.1° | 108.8° |
| C11 | C12 | H4 | 126.5° | 125.6° |
| C8 | C9 | N13 | 113.3° | 118.5° |
| C9 | C8 | N16 | 122.3° | 119.2° |
| C9 | N13 | C12 | 109.8° | 108.8° |
| C9 | N13 | N14 | 124.6° | 118.3° |
| C5 | C4 | H1 | 118.1° | 119.5° |
| C4 | C5 | H2 | 120.9° | 120.5° |
| C8 | N16 | C15 | 118.3° | 121.6° |
| C12 | N13 | N14 | 125.5° | 132.9° |
| N13 | C12 | H4 | 126.5° | 125.6° |
| N13 | N14 | C15 | 113.3° | 120.1° |
| N16 | C15 | N14 | 128.2° | 122.3° |
| N16 | C15 | H8 | 115.9° | 118.8° |
| N14 | C15 | H8 | 115.9° | 118.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N21 | C22 | C17 | H10 | 180.0° | 179.6° |
| C22 | N21 | N19 | C18 | 0.5° | 0.3° |
| N21 | C22 | C17 | C18 | 0.0° | 0.4° |
| N21 | C22 | C17 | C11 | 179.3° | 179.9° |
| C22 | N21 | N19 | H20 | 179.5° | 179.8° |
| N19 | N21 | C22 | C17 | 0.3° | 0.4° |
| N21 | N19 | C18 | H20 | 180.0° | 180.0° |
| N21 | N19 | C18 | C17 | 0.5° | 0.0° |
| N21 | N19 | C18 | H9 | 179.5° | 180.0° |
| N19 | N21 | C22 | H10 | 179.7° | 180.0° |
| C22 | C17 | C18 | N19 | 0.3° | 0.2° |
| C22 | C17 | C18 | C11 | 179.4° | 179.7° |
| C22 | C17 | C11 | C10 | 1.4° | 0.1° |
| C22 | C17 | C11 | C12 | 179.6° | 179.7° |
| C22 | C17 | C18 | H9 | 179.7° | 179.8° |
| C1 | C2 | N3 | H6 | 180.0° | 179.1° |
| C2 | C1 | C6 | H5 | 180.0° | 179.5° |
| C1 | C2 | N3 | C4 | 0.1° | 0.6° |
| C2 | C1 | C6 | N7 | 177.3° | 179.5° |
| C2 | C1 | C6 | C5 | 0.8° | 0.6° |
| N3 | C2 | C1 | C6 | 0.8° | 0.9° |
| C2 | N3 | C4 | C5 | 0.5° | 0.0° |
| C2 | N3 | C4 | H1 | 179.5° | 179.8° |
| N3 | C2 | C1 | H5 | 179.2° | 179.7° |
| C1 | C6 | N7 | C5 | 178.0° | 180.0° |
| C1 | C6 | N7 | C8 | 164.6° | 147.7° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H2 | 179.8° | 179.9° |
| C6 | C1 | C2 | H6 | 179.2° | 180.0° |
| C1 | C6 | N7 | H7 | 15.4° | 32.3° |
| N19 | C18 | C17 | H9 | 180.0° | 180.0° |
| N19 | C18 | C17 | C11 | 179.6° | 180.0° |
| N3 | C4 | C5 | C6 | 0.5° | 0.3° |
| N3 | C4 | C5 | H1 | 180.0° | 179.7° |
| N3 | C4 | C5 | H2 | 179.5° | 179.8° |
| C4 | N3 | C2 | H6 | 179.9° | 179.7° |
| C18 | C17 | C11 | C10 | 179.4° | 179.7° |
| C18 | C17 | C11 | C12 | 1.2° | 0.0° |
| C17 | C18 | N19 | H20 | 179.5° | 180.0° |
| C18 | C17 | C22 | H10 | 180.0° | 180.0° |
| C17 | C11 | C10 | C12 | 178.4° | 179.8° |
| C17 | C11 | C10 | C9 | 177.3° | 179.8° |
| C17 | C11 | C12 | N13 | 177.5° | 179.8° |
| C17 | C11 | C10 | H3 | 2.7° | 0.2° |
| C17 | C11 | C12 | H4 | 2.5° | 0.2° |
| C11 | C17 | C18 | H9 | 0.4° | 0.1° |
| C11 | C17 | C22 | H10 | 0.7° | 0.3° |
| C11 | C10 | C9 | H3 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 174.8° | 180.0° |
| C11 | C10 | C9 | N13 | 0.8° | 0.0° |
| C10 | C11 | C12 | N13 | 1.0° | 0.0° |
| C10 | C11 | C12 | H4 | 179.0° | 180.0° |
| C10 | C9 | C8 | N7 | 3.0° | 0.0° |
| C9 | C10 | C11 | C12 | 1.1° | 0.0° |
| C10 | C9 | C8 | N13 | 175.4° | 180.0° |
| C10 | C9 | C8 | N16 | 175.3° | 180.0° |
| C10 | C9 | N13 | C12 | 0.2° | 0.0° |
| C10 | C9 | N13 | N14 | 177.4° | 180.0° |
| C6 | N7 | C8 | H7 | 180.0° | 180.0° |
| C6 | N7 | C8 | C9 | 179.7° | 174.5° |
| N7 | C6 | C5 | C4 | 177.8° | 180.0° |
| C6 | N7 | C8 | N16 | 1.4° | 5.5° |
| N7 | C6 | C5 | H2 | 2.2° | 0.0° |
| N7 | C6 | C1 | H5 | 2.6° | 0.0° |
| C5 | C6 | N7 | C8 | 17.4° | 32.3° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 179.5° | 180.0° |
| C5 | C6 | C1 | H5 | 179.2° | 180.0° |
| C5 | C6 | N7 | H7 | 162.7° | 147.6° |
| N7 | C8 | C9 | N16 | 178.3° | 180.0° |
| N7 | C8 | C9 | N13 | 178.4° | 179.9° |
| N7 | C8 | N16 | C15 | 178.4° | 180.0° |
| C11 | C12 | N13 | C9 | 0.5° | 0.0° |
| C11 | C12 | N13 | H4 | 180.0° | 179.9° |
| C11 | C12 | N13 | N14 | 176.7° | 180.0° |
| C12 | C11 | C10 | H3 | 178.9° | 180.0° |
| C8 | C9 | N13 | C12 | 176.8° | 180.0° |
| C8 | C9 | N13 | N14 | 0.4° | 0.1° |
| C9 | C8 | N16 | C15 | 0.1° | 0.0° |
| C8 | C9 | C10 | H3 | 5.2° | 0.0° |
| C9 | C8 | N7 | H7 | 0.3° | 5.5° |
| N13 | C9 | C8 | N16 | 0.1° | 0.0° |
| C9 | N13 | C12 | N14 | 177.2° | 179.9° |
| C9 | N13 | N14 | C15 | 0.9° | 0.1° |
| N13 | C9 | C10 | H3 | 179.2° | 179.9° |
| C9 | N13 | C12 | H4 | 179.5° | 180.0° |
| C8 | N16 | C15 | N14 | 0.5° | 0.0° |
| N16 | C8 | N7 | H7 | 178.6° | 174.5° |
| C8 | N16 | C15 | H8 | 179.5° | 180.0° |
| C12 | N13 | N14 | C15 | 175.9° | 180.0° |
| N13 | N14 | C15 | N16 | 0.9° | 0.0° |
| N14 | N13 | C12 | H4 | 3.4° | 0.1° |
| N13 | N14 | C15 | H8 | 179.1° | 179.9° |
| N16 | C15 | N14 | H8 | 180.0° | 180.0° |
| H1 | C4 | C5 | H2 | 0.5° | 0.0° |
| H5 | C1 | C2 | H6 | 0.7° | 0.5° |
| H9 | C18 | N19 | H20 | 0.5° | 0.0° |
