9X5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.51Å | |
| C9 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.50Å | 1.52Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C15 | C2 | sing | 1.47Å | 1.50Å | |
| C15 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | N1 | doub | 1.27Å | 1.28Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 120.1° | 120.0° |
| C7 | C8 | C9 | 120.8° | 120.1° |
| C8 | C7 | H8 | 119.9° | 119.9° |
| C7 | C8 | H9 | 119.6° | 120.0° |
| C7 | C6 | C5 | 120.0° | 120.1° |
| C7 | C6 | H7 | 120.0° | 119.9° |
| C6 | C7 | H8 | 119.9° | 120.0° |
| C8 | C9 | C10 | 119.8° | 118.1° |
| C8 | C9 | C4 | 118.5° | 119.6° |
| C9 | C8 | H9 | 119.6° | 119.9° |
| C6 | C5 | C4 | 120.9° | 120.2° |
| C6 | C5 | H6 | 119.6° | 119.9° |
| C5 | C6 | H7 | 120.0° | 119.9° |
| C10 | C9 | C4 | 121.7° | 122.3° |
| C9 | C10 | C11 | 118.5° | 117.1° |
| C9 | C10 | C15 | 123.5° | 123.5° |
| C9 | C4 | C5 | 119.6° | 119.9° |
| C9 | C4 | C3 | 120.1° | 121.4° |
| C10 | C11 | C12 | 121.7° | 120.5° |
| C11 | C10 | C15 | 118.0° | 119.4° |
| C10 | C11 | H10 | 119.2° | 119.7° |
| C11 | C12 | C13 | 120.1° | 120.2° |
| C12 | C11 | H10 | 119.2° | 119.8° |
| C11 | C12 | H11 | 119.9° | 119.9° |
| C5 | C4 | C3 | 120.3° | 118.6° |
| C4 | C5 | H6 | 119.5° | 119.9° |
| C10 | C15 | C2 | 122.2° | 123.3° |
| C10 | C15 | C14 | 119.4° | 119.2° |
| C12 | C13 | C14 | 119.8° | 120.1° |
| C13 | C12 | H11 | 120.0° | 119.9° |
| C12 | C13 | H12 | 120.1° | 120.0° |
| C4 | C3 | N1 | 110.2° | 109.6° |
| C4 | C3 | H1 | 109.3° | 109.5° |
| C4 | C3 | H2 | 109.3° | 109.4° |
| C1 | C2 | C15 | 117.2° | 117.3° |
| C1 | C2 | N1 | 118.9° | 117.3° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C15 | C14 | 118.4° | 117.5° |
| C15 | C2 | N1 | 123.9° | 125.5° |
| C15 | C14 | C13 | 121.1° | 120.6° |
| C15 | C14 | H13 | 119.5° | 119.7° |
| C14 | C13 | H12 | 120.1° | 119.9° |
| C13 | C14 | H13 | 119.5° | 119.7° |
| C2 | N1 | C3 | 122.7° | 122.7° |
| N1 | C3 | H1 | 109.3° | 109.5° |
| N1 | C3 | H2 | 109.3° | 109.5° |
| H1 | C3 | H2 | 109.5° | 109.4° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H3 | C1 | H5 | 109.4° | 109.5° |
| H4 | C1 | H5 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.6° | 0.5° |
| C7 | C8 | C9 | C10 | 179.1° | 179.1° |
| C7 | C8 | C9 | C4 | 0.2° | 0.4° |
| C8 | C7 | C6 | H7 | 179.4° | 179.7° |
| C6 | C7 | C8 | C9 | 0.2° | 0.2° |
| C7 | C6 | C5 | H7 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 1.1° | 0.1° |
| C7 | C6 | C5 | H6 | 178.9° | 180.0° |
| C6 | C7 | C8 | H9 | 179.9° | 179.8° |
| C8 | C9 | C10 | C4 | 178.9° | 179.5° |
| C8 | C9 | C10 | C11 | 39.1° | 38.1° |
| C8 | C9 | C4 | C5 | 0.6° | 0.7° |
| C8 | C9 | C10 | C15 | 141.7° | 142.0° |
| C8 | C9 | C4 | C3 | 179.6° | 179.0° |
| C9 | C8 | C7 | H8 | 179.8° | 179.9° |
| C6 | C5 | C4 | C9 | 1.1° | 0.5° |
| C6 | C5 | C4 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 179.9° | 179.3° |
| C5 | C6 | C7 | H8 | 179.4° | 179.6° |
| C9 | C10 | C11 | C15 | 179.2° | 179.9° |
| C9 | C10 | C11 | C12 | 179.0° | 179.8° |
| C10 | C9 | C4 | C5 | 179.6° | 178.7° |
| C10 | C9 | C4 | C3 | 1.5° | 1.5° |
| C9 | C10 | C15 | C2 | 2.0° | 0.6° |
| C9 | C10 | C15 | C14 | 179.6° | 179.6° |
| C10 | C9 | C8 | H9 | 0.9° | 0.9° |
| C9 | C10 | C11 | H10 | 1.0° | 0.3° |
| C4 | C9 | C10 | C11 | 139.8° | 141.4° |
| C9 | C4 | C5 | C3 | 179.0° | 179.8° |
| C4 | C9 | C10 | C15 | 39.3° | 38.5° |
| C9 | C4 | C3 | N1 | 65.4° | 63.7° |
| C9 | C4 | C3 | H1 | 54.7° | 176.2° |
| C9 | C4 | C3 | H2 | 174.5° | 56.4° |
| C9 | C4 | C5 | H6 | 178.9° | 179.4° |
| C4 | C9 | C8 | H9 | 179.8° | 179.6° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C10 | C15 | C2 | 178.8° | 179.5° |
| C11 | C10 | C15 | C14 | 0.5° | 0.3° |
| C10 | C11 | C12 | H11 | 179.9° | 179.9° |
| C12 | C11 | C10 | C15 | 0.2° | 0.1° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.7° | 0.2° |
| C11 | C12 | C13 | H12 | 179.3° | 179.9° |
| C5 | C4 | C3 | N1 | 113.5° | 116.1° |
| C5 | C4 | C3 | H1 | 126.4° | 4.0° |
| C5 | C4 | C3 | H2 | 6.6° | 123.9° |
| C4 | C5 | C6 | H7 | 178.9° | 180.0° |
| C10 | C15 | C2 | C1 | 134.0° | 138.9° |
| C10 | C15 | C2 | C14 | 178.4° | 179.8° |
| C10 | C15 | C14 | C13 | 1.3° | 0.2° |
| C10 | C15 | C2 | N1 | 46.9° | 41.1° |
| C15 | C10 | C11 | H10 | 179.8° | 179.8° |
| C10 | C15 | C14 | H13 | 178.7° | 179.8° |
| C12 | C13 | C14 | C15 | 1.4° | 0.0° |
| C12 | C13 | C14 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | H10 | 179.9° | 180.0° |
| C12 | C13 | C14 | H13 | 178.6° | 180.0° |
| C4 | C3 | N1 | C2 | 64.7° | 65.8° |
| C4 | C3 | N1 | H1 | 120.1° | 120.1° |
| C4 | C3 | N1 | H2 | 120.1° | 120.0° |
| C4 | C3 | H1 | H2 | 119.7° | 119.9° |
| C3 | C4 | C5 | H6 | 0.1° | 0.8° |
| C1 | C2 | C15 | N1 | 179.1° | 180.0° |
| C1 | C2 | C15 | C14 | 44.3° | 40.9° |
| C1 | C2 | N1 | C3 | 174.5° | 179.7° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C15 | C14 | C13 | 179.7° | 179.6° |
| C15 | C2 | N1 | C3 | 6.4° | 0.3° |
| C15 | C2 | C1 | H3 | 179.1° | 179.9° |
| C15 | C2 | C1 | H4 | 60.8° | 60.0° |
| C15 | C2 | C1 | H5 | 59.1° | 60.0° |
| C2 | C15 | C14 | H13 | 0.3° | 0.4° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C14 | C15 | C2 | N1 | 134.7° | 139.1° |
| C15 | C14 | C13 | H12 | 178.6° | 179.9° |
| C14 | C13 | C12 | H11 | 179.3° | 179.9° |
| C2 | N1 | C3 | H1 | 55.4° | 174.1° |
| C2 | N1 | C3 | H2 | 175.1° | 54.2° |
| N1 | C2 | C1 | H3 | 0.0° | 0.0° |
| N1 | C2 | C1 | H4 | 120.0° | 120.0° |
| N1 | C2 | C1 | H5 | 120.0° | 120.0° |
| N1 | C3 | H1 | H2 | 119.7° | 119.9° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
| H6 | C5 | C6 | H7 | 1.1° | 0.1° |
| H7 | C6 | C7 | H8 | 0.6° | 0.2° |
| H8 | C7 | C8 | H9 | 0.2° | 0.1° |
| H10 | C11 | C12 | H11 | 0.1° | 0.0° |
| H11 | C12 | C13 | H12 | 0.7° | 0.0° |
| H12 | C13 | C14 | H13 | 1.4° | 0.1° |
