9JH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C14 | sing | 1.48Å | 1.48Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | O15 | doub | 1.22Å | 1.23Å | |
| C14 | N16 | sing | 1.35Å | 1.36Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| N16 | H162 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.7° | 120.0° |
| C1 | C2 | C3 | 120.8° | 120.0° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C1 | C2 | H2 | 119.6° | 119.9° |
| C1 | C6 | C5 | 119.7° | 120.0° |
| C6 | C1 | H1 | 120.2° | 120.0° |
| C1 | C6 | H6 | 120.1° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C3 | C2 | H2 | 119.6° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | C5 | 119.5° | 120.0° |
| C3 | C4 | C7 | 120.1° | 120.1° |
| C4 | C3 | H3 | 120.1° | 119.9° |
| C5 | C4 | C7 | 120.4° | 120.0° |
| C4 | C5 | C6 | 120.6° | 120.0° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C4 | C7 | C8 | 111.6° | 109.5° |
| C4 | C7 | H71C | 108.9° | 109.5° |
| C4 | C7 | H72C | 108.9° | 109.5° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C7 | C8 | C9 | 121.0° | 119.8° |
| C7 | C8 | C13 | 119.9° | 119.9° |
| C8 | C7 | H71C | 108.9° | 109.5° |
| C8 | C7 | H72C | 108.9° | 109.4° |
| C9 | C8 | C13 | 119.1° | 120.3° |
| C8 | C9 | C10 | 120.8° | 120.2° |
| C8 | C9 | H9 | 119.6° | 119.9° |
| C8 | C13 | C12 | 120.4° | 120.1° |
| C8 | C13 | H13 | 119.8° | 119.9° |
| C9 | C10 | C11 | 120.2° | 119.8° |
| C10 | C9 | H9 | 119.6° | 119.9° |
| C9 | C10 | H10 | 119.9° | 120.1° |
| C10 | C11 | C12 | 118.7° | 119.7° |
| C10 | C11 | C14 | 122.4° | 120.1° |
| C11 | C10 | H10 | 119.9° | 120.1° |
| C12 | C11 | C14 | 118.9° | 120.1° |
| C11 | C12 | C13 | 120.8° | 119.9° |
| C11 | C12 | H12 | 119.6° | 120.1° |
| C11 | C14 | O15 | 118.1° | 120.0° |
| C11 | C14 | N16 | 121.8° | 120.0° |
| C12 | C13 | H13 | 119.8° | 119.9° |
| C13 | C12 | H12 | 119.6° | 120.1° |
| O15 | C14 | N16 | 120.1° | 120.0° |
| C14 | N16 | H161 | 120.0° | 120.0° |
| C14 | N16 | H162 | 120.0° | 120.0° |
| H71C | C7 | H72C | 109.5° | 109.5° |
| H161 | N16 | H162 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.4° |
| C1 | C2 | C3 | H2 | 180.0° | 179.4° |
| C1 | C2 | C3 | C4 | 0.6° | 0.6° |
| C2 | C1 | C6 | C5 | 0.2° | 0.2° |
| C2 | C1 | C6 | H6 | 179.8° | 179.7° |
| C1 | C2 | C3 | H3 | 179.4° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.6° |
| C1 | C6 | C5 | C4 | 0.8° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | H5 | 179.2° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 1.2° | 0.3° |
| C2 | C3 | C4 | C7 | 179.9° | 179.7° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C3 | C4 | C5 | C7 | 179.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.2° | 0.0° |
| C3 | C4 | C7 | C8 | 82.1° | 90.0° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| C3 | C4 | C5 | H5 | 178.7° | 179.9° |
| C3 | C4 | C7 | H71C | 157.6° | 150.0° |
| C3 | C4 | C7 | H72C | 38.2° | 30.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C7 | C8 | 99.0° | 90.0° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| C5 | C4 | C3 | H3 | 178.8° | 180.0° |
| C5 | C4 | C7 | H71C | 21.3° | 30.0° |
| C5 | C4 | C7 | H72C | 140.7° | 150.0° |
| C7 | C4 | C5 | C6 | 179.8° | 180.0° |
| C4 | C7 | C8 | H71C | 120.3° | 120.0° |
| C4 | C7 | C8 | H72C | 120.3° | 120.0° |
| C4 | C7 | C8 | C9 | 121.3° | 90.0° |
| C4 | C7 | C8 | C13 | 58.7° | 89.9° |
| C7 | C4 | C3 | H3 | 0.1° | 0.0° |
| C7 | C4 | C5 | H5 | 0.2° | 0.1° |
| C4 | C7 | H71C | H72C | 119.1° | 120.0° |
| C5 | C6 | C1 | H1 | 179.8° | 179.7° |
| C7 | C8 | C9 | C13 | 179.9° | 179.9° |
| C7 | C8 | C9 | C10 | 179.9° | 180.0° |
| C7 | C8 | C13 | C12 | 179.8° | 179.7° |
| C8 | C7 | H71C | H72C | 119.0° | 120.0° |
| C7 | C8 | C9 | H9 | 0.1° | 0.1° |
| C7 | C8 | C13 | H13 | 0.2° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C9 | C8 | C13 | C12 | 0.2° | 0.2° |
| C9 | C8 | C7 | H71C | 118.4° | 30.1° |
| C9 | C8 | C7 | H72C | 1.0° | 150.0° |
| C9 | C8 | C13 | H13 | 179.9° | 179.9° |
| C8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C13 | C8 | C9 | C10 | 0.0° | 0.1° |
| C8 | C13 | C12 | C11 | 0.3° | 0.6° |
| C8 | C13 | C12 | H13 | 180.0° | 179.7° |
| C13 | C8 | C7 | H71C | 61.6° | 150.0° |
| C13 | C8 | C7 | H72C | 179.0° | 30.1° |
| C13 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C13 | C12 | H12 | 179.7° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.4° |
| C9 | C10 | C11 | C14 | 179.4° | 179.8° |
| C10 | C11 | C12 | C14 | 179.5° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.7° |
| C10 | C11 | C14 | O15 | 170.1° | 0.1° |
| C10 | C11 | C14 | N16 | 10.9° | 179.8° |
| C11 | C10 | C9 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.4° |
| C12 | C11 | C14 | O15 | 9.4° | 179.9° |
| C12 | C11 | C14 | N16 | 169.6° | 0.4° |
| C11 | C12 | C13 | H13 | 179.8° | 179.7° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| C14 | C11 | C12 | C13 | 179.3° | 179.5° |
| C11 | C14 | O15 | N16 | 179.0° | 179.7° |
| C14 | C11 | C10 | H10 | 0.6° | 0.1° |
| C14 | C11 | C12 | H12 | 0.7° | 0.1° |
| C11 | C14 | N16 | H161 | 178.9° | 179.7° |
| C11 | C14 | N16 | H162 | 1.0° | 0.3° |
| O15 | C14 | N16 | H161 | 0.0° | 0.0° |
| O15 | C14 | N16 | H162 | 180.0° | 180.0° |
| C14 | N16 | H161 | H162 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.6° |
| H1 | C1 | C6 | H6 | 0.2° | 0.3° |
| H2 | C2 | C3 | H3 | 0.6° | 0.3° |
| H6 | C6 | C5 | H5 | 0.8° | 0.1° |
| H9 | C9 | C10 | H10 | 0.0° | 0.3° |
| H13 | C13 | C12 | H12 | 0.2° | 0.3° |
