N86
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C8 | doub | 1.22Å | 1.24Å | |
| C4 | C5 | doub | 1.36Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.37Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.42Å | 1.42Å | Aromatic |
| C11 | C9 | doub | 1.33Å | 1.56Å | |
| C8 | N7 | sing | 1.35Å | 1.34Å | |
| C8 | C9 | sing | 1.47Å | 1.54Å | |
| C14 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | N7 | sing | 1.40Å | 1.36Å | |
| C6 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.35Å | Aromatic |
| C2 | N12 | doub | 1.34Å | 1.33Å | Aromatic |
| C13 | N12 | sing | 1.31Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| N7 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C8 | N7 | 125.6° | 120.0° |
| O10 | C8 | C9 | 120.5° | 120.0° |
| C5 | C4 | C3 | 118.3° | 119.8° |
| C4 | C5 | C6 | 117.9° | 120.8° |
| C5 | C4 | H2 | 120.8° | 120.1° |
| C4 | C5 | H3 | 121.0° | 119.6° |
| C4 | C3 | C15 | 121.4° | 121.2° |
| C4 | C3 | C2 | 121.2° | 119.8° |
| C3 | C4 | H2 | 120.9° | 120.1° |
| C5 | C6 | N7 | 130.3° | 119.6° |
| C5 | C6 | C1 | 122.6° | 120.7° |
| C6 | C5 | H3 | 121.1° | 119.6° |
| C3 | C15 | C14 | 117.3° | 118.2° |
| C15 | C3 | C2 | 117.4° | 119.0° |
| C3 | C15 | H12 | 121.4° | 120.9° |
| C15 | C14 | C13 | 121.2° | 120.0° |
| C15 | C14 | H11 | 119.4° | 120.0° |
| C14 | C15 | H12 | 121.4° | 120.9° |
| C3 | C2 | C1 | 119.3° | 119.2° |
| C3 | C2 | N12 | 126.4° | 119.8° |
| C11 | C9 | C8 | 110.1° | 120.0° |
| C11 | C9 | H5 | 124.9° | 119.9° |
| C9 | C11 | H7 | 120.0° | 120.0° |
| C9 | C11 | H8 | 120.0° | 119.9° |
| N7 | C8 | C9 | 113.6° | 120.0° |
| C8 | N7 | C6 | 129.5° | 120.0° |
| C8 | N7 | H4 | 115.2° | 120.1° |
| C8 | C9 | H5 | 125.0° | 120.0° |
| C14 | C13 | N12 | 121.8° | 121.7° |
| C14 | C13 | H10 | 119.1° | 119.1° |
| C13 | C14 | H11 | 119.4° | 120.0° |
| N7 | C6 | C1 | 107.0° | 119.6° |
| C6 | N7 | H4 | 115.3° | 120.0° |
| C6 | C1 | C2 | 120.7° | 119.6° |
| C6 | C1 | H1 | 119.6° | 120.2° |
| C1 | C2 | N12 | 114.3° | 121.0° |
| C2 | C1 | H1 | 119.7° | 120.2° |
| C2 | N12 | C13 | 115.8° | 121.3° |
| N12 | C13 | H10 | 119.1° | 119.1° |
| H7 | C11 | H8 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C8 | C9 | C11 | 77.3° | 0.0° |
| O10 | C8 | N7 | C9 | 174.1° | 180.0° |
| O10 | C8 | N7 | C6 | 7.7° | 5.3° |
| O10 | C8 | N7 | H4 | 172.3° | 174.7° |
| O10 | C8 | C9 | H5 | 102.7° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | H3 | 180.0° | 179.8° |
| C5 | C4 | C3 | C15 | 179.5° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C4 | C5 | C6 | N7 | 179.7° | 179.9° |
| C4 | C5 | C6 | C1 | 0.5° | 0.4° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C4 | C3 | C15 | C2 | 179.7° | 180.0° |
| C4 | C3 | C15 | C14 | 179.4° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | N12 | 179.6° | 180.0° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C4 | C3 | C15 | H12 | 0.7° | 0.1° |
| C5 | C6 | N7 | C8 | 18.7° | 33.9° |
| C5 | C6 | N7 | C1 | 179.3° | 179.5° |
| C5 | C6 | C1 | C2 | 0.5° | 0.5° |
| C5 | C6 | C1 | H1 | 179.5° | 179.8° |
| C6 | C5 | C4 | H2 | 179.9° | 180.0° |
| C5 | C6 | N7 | H4 | 161.3° | 146.2° |
| C3 | C15 | C14 | H12 | 180.0° | 179.9° |
| C3 | C15 | C14 | C13 | 0.2° | 0.1° |
| C15 | C3 | C2 | C1 | 179.5° | 180.0° |
| C15 | C3 | C2 | N12 | 0.7° | 0.1° |
| C15 | C3 | C4 | H2 | 0.5° | 0.1° |
| C3 | C15 | C14 | H11 | 179.8° | 180.0° |
| C14 | C15 | C3 | C2 | 0.4° | 0.1° |
| C15 | C14 | C13 | H11 | 180.0° | 179.9° |
| C15 | C14 | C13 | N12 | 1.9° | 0.0° |
| C15 | C14 | C13 | H10 | 178.1° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.3° |
| C3 | C2 | C1 | N12 | 179.9° | 180.0° |
| C3 | C2 | N12 | C13 | 2.2° | 0.0° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| C2 | C3 | C4 | H2 | 179.8° | 179.8° |
| C2 | C3 | C15 | H12 | 179.6° | 179.9° |
| C11 | C9 | C8 | N7 | 97.2° | 180.0° |
| C11 | C9 | C8 | H5 | 180.0° | 179.9° |
| C9 | C11 | H7 | H8 | 180.0° | 180.0° |
| C8 | N7 | C6 | H4 | 180.0° | 179.9° |
| C8 | N7 | C6 | C1 | 162.0° | 146.7° |
| N7 | C8 | C9 | H5 | 82.8° | 0.0° |
| C9 | C8 | N7 | C6 | 178.2° | 174.7° |
| C9 | C8 | N7 | H4 | 1.9° | 5.3° |
| C8 | C9 | C11 | H7 | 180.0° | 180.0° |
| C8 | C9 | C11 | H8 | 0.0° | 0.0° |
| C14 | C13 | N12 | C2 | 2.8° | 0.1° |
| C14 | C13 | N12 | H10 | 180.0° | 179.9° |
| C13 | C14 | C15 | H12 | 179.8° | 179.9° |
| N7 | C6 | C1 | C2 | 179.8° | 180.0° |
| N7 | C6 | C1 | H1 | 0.2° | 0.3° |
| N7 | C6 | C5 | H3 | 0.3° | 0.2° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | N12 | 180.0° | 179.7° |
| C1 | C6 | C5 | H3 | 179.5° | 179.7° |
| C1 | C6 | N7 | H4 | 18.0° | 33.3° |
| C1 | C2 | N12 | C13 | 177.9° | 180.0° |
| N12 | C2 | C1 | H1 | 0.0° | 0.0° |
| C2 | N12 | C13 | H10 | 177.2° | 180.0° |
| N12 | C13 | C14 | H11 | 178.1° | 179.9° |
| H2 | C4 | C5 | H3 | 0.1° | 0.1° |
| H5 | C9 | C11 | H7 | 0.0° | 0.1° |
| H5 | C9 | C11 | H8 | 180.0° | 180.0° |
| H10 | C13 | C14 | H11 | 1.9° | 0.0° |
| H11 | C14 | C15 | H12 | 0.2° | 0.2° |
