00G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | C17 | sing | 1.36Å | 1.46Å | Aromatic |
| C17 | C16 | doub | 1.35Å | 1.53Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.41Å | 1.52Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.35Å | 1.53Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | N13 | sing | 1.36Å | 1.46Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | N13 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C11 | O10 | sing | 1.43Å | 1.44Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| O10 | C3 | sing | 1.36Å | 1.39Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.34Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | N7 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | N7 | sing | 1.38Å | 1.35Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | C17 | C16 | 103.3° | 108.2° |
| N13 | C17 | H17 | 128.4° | 125.9° |
| C17 | N13 | C14 | 116.2° | 108.7° |
| C17 | N13 | C12 | 124.4° | 125.6° |
| C16 | C17 | H17 | 128.4° | 125.9° |
| C17 | C16 | C15 | 108.6° | 107.4° |
| C17 | C16 | H16 | 125.7° | 126.3° |
| C15 | C16 | H16 | 125.7° | 126.3° |
| C16 | C15 | C14 | 107.6° | 107.4° |
| C16 | C15 | H15 | 126.2° | 126.3° |
| C14 | C15 | H15 | 126.2° | 126.3° |
| C15 | C14 | N13 | 104.1° | 108.2° |
| C15 | C14 | H14 | 127.9° | 125.9° |
| N13 | C14 | H14 | 127.9° | 125.9° |
| C14 | N13 | C12 | 119.4° | 125.6° |
| N13 | C12 | C11 | 114.6° | 109.5° |
| N13 | C12 | H12 | 107.8° | 109.5° |
| N13 | C12 | H12A | 106.6° | 109.5° |
| C11 | C12 | H12 | 107.8° | 109.5° |
| C11 | C12 | H12A | 106.6° | 109.5° |
| C12 | C11 | O10 | 109.3° | 109.4° |
| C12 | C11 | H11 | 109.5° | 109.4° |
| C12 | C11 | H11A | 109.5° | 109.5° |
| H12 | C12 | H12A | 113.6° | 109.4° |
| O10 | C11 | H11 | 109.5° | 109.5° |
| O10 | C11 | H11A | 109.5° | 109.5° |
| C11 | O10 | C3 | 127.1° | 117.0° |
| H11 | C11 | H11A | 109.4° | 109.5° |
| O10 | C3 | C4 | 125.5° | 119.9° |
| O10 | C3 | C2 | 115.2° | 119.9° |
| C4 | C3 | C2 | 119.3° | 120.2° |
| C3 | C4 | C5 | 119.5° | 119.6° |
| C3 | C4 | H4 | 120.3° | 120.2° |
| C3 | C2 | C1 | 120.4° | 120.6° |
| C3 | C2 | H2 | 119.8° | 119.7° |
| C1 | C2 | H2 | 119.8° | 119.7° |
| C2 | C1 | C6 | 121.1° | 120.0° |
| C2 | C1 | H1 | 119.4° | 120.0° |
| C5 | C4 | H4 | 120.2° | 120.2° |
| C4 | C5 | C9 | 130.0° | 133.9° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C9 | C5 | C6 | 109.6° | 106.1° |
| C5 | C9 | C8 | 103.7° | 107.0° |
| C5 | C9 | H9 | 128.2° | 126.5° |
| C5 | C6 | N7 | 107.4° | 107.1° |
| C5 | C6 | C1 | 119.3° | 119.5° |
| C8 | C9 | H9 | 128.2° | 126.5° |
| C9 | C8 | N7 | 109.7° | 109.9° |
| C9 | C8 | H8 | 125.1° | 125.0° |
| N7 | C8 | H8 | 125.1° | 125.1° |
| C8 | N7 | C6 | 109.6° | 109.9° |
| C8 | N7 | HN7 | 125.2° | 125.0° |
| N7 | C6 | C1 | 133.3° | 133.3° |
| C6 | N7 | HN7 | 125.2° | 125.1° |
| C6 | C1 | H1 | 119.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C17 | C16 | H17 | 180.0° | 179.7° |
| N13 | C17 | C16 | C15 | 4.7° | 0.3° |
| N13 | C17 | C16 | H16 | 175.3° | 179.7° |
| C17 | N13 | C14 | C15 | 2.3° | 0.4° |
| C17 | N13 | C14 | C12 | 178.2° | 179.6° |
| C17 | N13 | C14 | H14 | 177.7° | 179.7° |
| C17 | N13 | C12 | C11 | 6.7° | 90.4° |
| C17 | N13 | C12 | H12 | 113.3° | 29.5° |
| C17 | N13 | C12 | H12A | 124.4° | 149.5° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 3.6° | 0.0° |
| C17 | C16 | C15 | H15 | 176.4° | 180.0° |
| C16 | C17 | N13 | C14 | 4.4° | 0.4° |
| C16 | C17 | N13 | C12 | 177.4° | 180.0° |
| H17 | C17 | C16 | C15 | 175.3° | 180.0° |
| H17 | C17 | C16 | H16 | 4.7° | 0.0° |
| H17 | C17 | N13 | C14 | 175.6° | 179.9° |
| H17 | C17 | N13 | C12 | 2.6° | 0.3° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | N13 | 1.0° | 0.2° |
| C16 | C15 | C14 | H14 | 179.0° | 179.9° |
| H16 | C16 | C15 | C14 | 176.4° | 180.0° |
| H16 | C16 | C15 | H15 | 3.6° | 0.0° |
| C15 | C14 | N13 | H14 | 180.0° | 179.9° |
| C15 | C14 | N13 | C12 | 179.5° | 180.0° |
| H15 | C15 | C14 | N13 | 179.1° | 179.8° |
| H15 | C15 | C14 | H14 | 1.0° | 0.1° |
| C14 | N13 | C12 | C11 | 175.2° | 90.1° |
| C14 | N13 | C12 | H12 | 64.8° | 150.0° |
| C14 | N13 | C12 | H12A | 57.5° | 30.0° |
| H14 | C14 | N13 | C12 | 0.5° | 0.2° |
| N13 | C12 | C11 | H12 | 120.0° | 120.0° |
| N13 | C12 | C11 | H12A | 117.7° | 120.0° |
| N13 | C12 | H12 | H12A | 117.9° | 120.0° |
| N13 | C12 | C11 | O10 | 96.1° | 180.0° |
| N13 | C12 | C11 | H11 | 23.9° | 60.1° |
| N13 | C12 | C11 | H11A | 143.8° | 60.0° |
| C11 | C12 | H12 | H12A | 117.9° | 120.0° |
| C12 | C11 | O10 | H11 | 120.0° | 119.9° |
| C12 | C11 | O10 | H11A | 120.0° | 120.0° |
| C12 | C11 | H11 | H11A | 120.0° | 120.0° |
| C12 | C11 | O10 | C3 | 168.6° | 180.0° |
| H12 | C12 | C11 | O10 | 143.9° | 60.0° |
| H12 | C12 | C11 | H11 | 96.1° | 180.0° |
| H12 | C12 | C11 | H11A | 23.8° | 60.0° |
| H12A | C12 | C11 | O10 | 21.6° | 60.0° |
| H12A | C12 | C11 | H11 | 141.6° | 60.0° |
| H12A | C12 | C11 | H11A | 98.4° | 180.0° |
| O10 | C11 | H11 | H11A | 120.1° | 120.1° |
| C11 | O10 | C3 | C4 | 12.7° | 180.0° |
| C11 | O10 | C3 | C2 | 166.8° | 0.2° |
| H11 | C11 | O10 | C3 | 48.7° | 60.1° |
| H11A | C11 | O10 | C3 | 71.3° | 60.0° |
| O10 | C3 | C4 | C2 | 179.5° | 179.8° |
| O10 | C3 | C2 | C1 | 179.7° | 180.0° |
| O10 | C3 | C2 | H2 | 0.3° | 0.0° |
| O10 | C3 | C4 | C5 | 179.6° | 180.0° |
| O10 | C3 | C4 | H4 | 0.4° | 0.0° |
| C4 | C3 | C2 | C1 | 0.7° | 0.2° |
| C4 | C3 | C2 | H2 | 179.3° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C9 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C2 | C3 | C4 | H4 | 179.9° | 179.7° |
| C3 | C2 | C1 | C6 | 1.0° | 0.0° |
| C3 | C2 | C1 | H1 | 179.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.2° |
| C2 | C1 | C6 | N7 | 179.0° | 179.9° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| H2 | C2 | C1 | C6 | 179.0° | 180.0° |
| H2 | C2 | C1 | H1 | 1.0° | 0.0° |
| C4 | C5 | C9 | C6 | 179.9° | 180.0° |
| C4 | C5 | C9 | C8 | 179.2° | 180.0° |
| C4 | C5 | C9 | H9 | 0.8° | 0.1° |
| C4 | C5 | C6 | N7 | 179.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.2° |
| H4 | C4 | C5 | C9 | 0.1° | 0.0° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| C5 | C9 | C8 | H9 | 180.0° | 179.9° |
| C5 | C9 | C8 | N7 | 1.1° | 0.1° |
| C5 | C9 | C8 | H8 | 178.9° | 179.9° |
| C9 | C5 | C6 | N7 | 0.4° | 0.0° |
| C9 | C5 | C6 | C1 | 179.9° | 179.7° |
| C6 | C5 | C9 | C8 | 0.9° | 0.0° |
| C6 | C5 | C9 | H9 | 179.1° | 180.0° |
| C5 | C6 | N7 | C8 | 0.3° | 0.0° |
| C5 | C6 | N7 | C1 | 179.7° | 179.7° |
| C5 | C6 | C1 | H1 | 179.4° | 179.8° |
| C5 | C6 | N7 | HN7 | 179.7° | 179.9° |
| C9 | C8 | N7 | H8 | 180.0° | 179.9° |
| C9 | C8 | N7 | C6 | 0.9° | 0.1° |
| C9 | C8 | N7 | HN7 | 179.0° | 180.0° |
| H9 | C9 | C8 | N7 | 178.9° | 180.0° |
| H9 | C9 | C8 | H8 | 1.1° | 0.1° |
| C8 | N7 | C6 | HN7 | 180.0° | 179.9° |
| C8 | N7 | C6 | C1 | 179.3° | 179.7° |
| H8 | C8 | N7 | C6 | 179.0° | 179.9° |
| H8 | C8 | N7 | HN7 | 1.0° | 0.2° |
| N7 | C6 | C1 | H1 | 1.0° | 0.1° |
| C1 | C6 | N7 | HN7 | 0.7° | 0.4° |
