0BQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.37Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | N17 | sing | 1.35Å | 1.38Å | Aromatic |
| C16 | C11 | doub | 1.41Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| N17 | C9 | doub | 1.31Å | 1.37Å | Aromatic |
| C11 | N10 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | N10 | sing | 1.37Å | 1.32Å | Aromatic |
| C9 | C6 | sing | 1.47Å | 1.43Å | |
| N5 | C6 | doub | 1.30Å | 1.32Å | |
| N5 | N3 | sing | 1.40Å | 1.41Å | |
| C6 | N7 | sing | 1.38Å | 1.39Å | |
| N3 | C2 | sing | 1.35Å | 1.36Å | |
| N7 | C2 | sing | 1.35Å | 1.36Å | |
| C2 | O1 | doub | 1.22Å | 1.22Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| N7 | H4 | sing | 0.97Å | 1.00Å | |
| N10 | H5 | sing | 0.97Å | 1.00Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 120.4° | 120.7° |
| C14 | C15 | C16 | 117.9° | 119.9° |
| C14 | C15 | H3 | 121.1° | 120.0° |
| C15 | C14 | H7 | 119.8° | 119.6° |
| C14 | C13 | C12 | 122.1° | 120.5° |
| C14 | C13 | H2 | 119.0° | 119.7° |
| C13 | C14 | H7 | 119.8° | 119.7° |
| C15 | C16 | N17 | 131.9° | 133.4° |
| C15 | C16 | C11 | 121.7° | 119.5° |
| C16 | C15 | H3 | 121.0° | 120.1° |
| C13 | C12 | C11 | 118.5° | 119.7° |
| C12 | C13 | H2 | 119.0° | 119.8° |
| C13 | C12 | H6 | 120.8° | 120.2° |
| N17 | C16 | C11 | 106.4° | 107.2° |
| C16 | N17 | C9 | 106.0° | 109.7° |
| C16 | C11 | C12 | 119.4° | 119.8° |
| C16 | C11 | N10 | 109.5° | 106.3° |
| C12 | C11 | N10 | 131.1° | 133.9° |
| C11 | C12 | H6 | 120.8° | 120.1° |
| N17 | C9 | N10 | 112.2° | 109.7° |
| N17 | C9 | C6 | 120.5° | 125.2° |
| C11 | N10 | C9 | 106.0° | 107.2° |
| C11 | N10 | H5 | 127.0° | 126.4° |
| N10 | C9 | C6 | 127.3° | 125.2° |
| C9 | N10 | H5 | 127.0° | 126.4° |
| C9 | C6 | N5 | 124.3° | 125.7° |
| C9 | C6 | N7 | 125.1° | 125.7° |
| C6 | N5 | N3 | 104.6° | 108.0° |
| N5 | C6 | N7 | 110.6° | 108.5° |
| N5 | N3 | C2 | 110.8° | 107.6° |
| N5 | N3 | H1 | 124.6° | 126.2° |
| C6 | N7 | C2 | 108.0° | 108.2° |
| C6 | N7 | H4 | 126.0° | 125.9° |
| N3 | C2 | N7 | 106.0° | 107.7° |
| N3 | C2 | O1 | 125.1° | 126.2° |
| C2 | N3 | H1 | 124.6° | 126.2° |
| N7 | C2 | O1 | 128.9° | 126.1° |
| C2 | N7 | H4 | 126.0° | 125.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | H3 | 180.0° | 179.6° |
| C15 | C14 | C13 | C12 | 1.9° | 0.0° |
| C14 | C15 | C16 | N17 | 179.6° | 179.7° |
| C14 | C15 | C16 | C11 | 0.6° | 0.3° |
| C15 | C14 | C13 | H2 | 178.1° | 179.8° |
| C13 | C14 | C15 | C16 | 0.9° | 0.1° |
| C14 | C13 | C12 | H2 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 1.5° | 0.2° |
| C13 | C14 | C15 | H3 | 179.2° | 179.7° |
| C14 | C13 | C12 | H6 | 178.5° | 179.8° |
| C15 | C16 | N17 | C11 | 179.8° | 180.0° |
| C15 | C16 | C11 | C12 | 1.0° | 0.6° |
| C15 | C16 | N17 | C9 | 178.6° | 180.0° |
| C15 | C16 | C11 | N10 | 179.0° | 179.8° |
| C16 | C15 | C14 | H7 | 179.1° | 180.0° |
| C13 | C12 | C11 | C16 | 0.1° | 0.5° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | N10 | 180.0° | 180.0° |
| C12 | C13 | C14 | H7 | 178.0° | 180.0° |
| N17 | C16 | C11 | C12 | 179.2° | 179.5° |
| N17 | C16 | C11 | N10 | 0.9° | 0.1° |
| C16 | N17 | C9 | N10 | 1.2° | 0.2° |
| C16 | N17 | C9 | C6 | 179.4° | 179.9° |
| N17 | C16 | C15 | H3 | 0.4° | 0.1° |
| C16 | C11 | C12 | N10 | 180.0° | 179.4° |
| C11 | C16 | N17 | C9 | 1.2° | 0.0° |
| C16 | C11 | N10 | C9 | 0.1° | 0.2° |
| C11 | C16 | C15 | H3 | 179.4° | 180.0° |
| C16 | C11 | N10 | H5 | 179.9° | 179.8° |
| C16 | C11 | C12 | H6 | 179.9° | 179.5° |
| C12 | C11 | N10 | C9 | 179.9° | 179.3° |
| C11 | C12 | C13 | H2 | 178.5° | 180.0° |
| C12 | C11 | N10 | H5 | 0.1° | 0.7° |
| N17 | C9 | N10 | C11 | 0.7° | 0.2° |
| N17 | C9 | N10 | C6 | 178.0° | 179.7° |
| N17 | C9 | C6 | N5 | 3.3° | 179.3° |
| N17 | C9 | C6 | N7 | 175.3° | 0.3° |
| N17 | C9 | N10 | H5 | 179.3° | 179.8° |
| C11 | N10 | C9 | H5 | 180.0° | 180.0° |
| C11 | N10 | C9 | C6 | 178.7° | 180.0° |
| N10 | C11 | C12 | H6 | 0.0° | 0.0° |
| N10 | C9 | C6 | N5 | 178.9° | 0.4° |
| N10 | C9 | C6 | N7 | 2.6° | 180.0° |
| C9 | C6 | N5 | N7 | 178.8° | 179.7° |
| C9 | C6 | N5 | N3 | 178.2° | 179.8° |
| C9 | C6 | N7 | C2 | 177.9° | 180.0° |
| C9 | C6 | N7 | H4 | 2.0° | 0.3° |
| C6 | C9 | N10 | H5 | 1.3° | 0.0° |
| C6 | N5 | N3 | C2 | 0.1° | 0.0° |
| N5 | C6 | N7 | C2 | 0.8° | 0.3° |
| C6 | N5 | N3 | H1 | 179.9° | 179.7° |
| N5 | C6 | N7 | H4 | 179.2° | 180.0° |
| N3 | N5 | C6 | N7 | 0.5° | 0.2° |
| N5 | N3 | C2 | H1 | 180.0° | 179.7° |
| N5 | N3 | C2 | N7 | 0.4° | 0.2° |
| N5 | N3 | C2 | O1 | 179.8° | 179.7° |
| C6 | N7 | C2 | N3 | 0.7° | 0.3° |
| C6 | N7 | C2 | H4 | 180.0° | 179.7° |
| C6 | N7 | C2 | O1 | 179.5° | 179.6° |
| N3 | C2 | N7 | O1 | 179.8° | 179.9° |
| N3 | C2 | N7 | H4 | 179.3° | 180.0° |
| N7 | C2 | N3 | H1 | 179.6° | 179.9° |
| O1 | C2 | N3 | H1 | 0.3° | 0.0° |
| O1 | C2 | N7 | H4 | 0.5° | 0.1° |
| H2 | C13 | C12 | H6 | 1.5° | 0.0° |
| H2 | C13 | C14 | H7 | 1.9° | 0.2° |
| H3 | C15 | C14 | H7 | 0.9° | 0.3° |
