781
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.51Å | 1.53Å | |
| C7 | O1 | doub | 1.21Å | 1.23Å | |
| C7 | N | sing | 1.35Å | 1.33Å | |
| N | C6 | sing | 1.40Å | 1.37Å | |
| C10 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.36Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C4 | sing | 1.42Å | 1.40Å | Aromatic |
| C12 | C | sing | 1.41Å | 1.40Å | Aromatic |
| O | C | sing | 1.36Å | 1.36Å | |
| C4 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C | C1 | doub | 1.37Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| O | H11 | sing | 0.97Å | 0.95Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 112.0° | 109.5° |
| C9 | C8 | H1 | 108.8° | 109.5° |
| C9 | C8 | H2 | 108.8° | 109.5° |
| C8 | C9 | H3 | 109.5° | 109.5° |
| C8 | C9 | H4 | 109.5° | 109.5° |
| C8 | C9 | H5 | 109.5° | 109.5° |
| C8 | C7 | O1 | 120.1° | 120.0° |
| C8 | C7 | N | 113.1° | 120.0° |
| C7 | C8 | H1 | 108.8° | 109.4° |
| C7 | C8 | H2 | 108.8° | 109.5° |
| O1 | C7 | N | 121.8° | 120.0° |
| C7 | N | C6 | 124.5° | 120.0° |
| C7 | N | H6 | 117.7° | 120.0° |
| N | C6 | C10 | 125.0° | 119.7° |
| N | C6 | C5 | 115.9° | 119.7° |
| C6 | N | H6 | 117.7° | 120.0° |
| C6 | C10 | C11 | 119.9° | 120.9° |
| C10 | C6 | C5 | 119.1° | 120.7° |
| C6 | C10 | H13 | 120.0° | 119.6° |
| C10 | C11 | C12 | 120.2° | 119.9° |
| C10 | C11 | H12 | 119.9° | 120.1° |
| C11 | C10 | H13 | 120.0° | 119.5° |
| C6 | C5 | C4 | 121.1° | 119.5° |
| C6 | C5 | H7 | 119.4° | 120.2° |
| C11 | C12 | C4 | 119.5° | 119.6° |
| C11 | C12 | C | 121.6° | 121.1° |
| C12 | C11 | H12 | 119.9° | 120.0° |
| C5 | C4 | C12 | 120.1° | 119.4° |
| C5 | C4 | C3 | 118.8° | 121.2° |
| C4 | C5 | H7 | 119.5° | 120.2° |
| C4 | C12 | C | 118.9° | 119.3° |
| C12 | C4 | C3 | 121.1° | 119.4° |
| C12 | C | O | 120.0° | 120.2° |
| C12 | C | C1 | 120.5° | 119.6° |
| O | C | C1 | 119.5° | 120.2° |
| C | O | H11 | 109.5° | 114.0° |
| C4 | C3 | C2 | 120.0° | 119.8° |
| C4 | C3 | H8 | 120.0° | 120.1° |
| C | C1 | C2 | 120.0° | 120.9° |
| C | C1 | H10 | 120.0° | 119.5° |
| C3 | C2 | C1 | 119.5° | 121.0° |
| C2 | C3 | H8 | 120.0° | 120.1° |
| C3 | C2 | H9 | 120.2° | 119.4° |
| C1 | C2 | H9 | 120.2° | 119.5° |
| C2 | C1 | H10 | 120.0° | 119.6° |
| H1 | C8 | H2 | 109.5° | 109.5° |
| H3 | C9 | H4 | 109.5° | 109.4° |
| H3 | C9 | H5 | 109.5° | 109.5° |
| H4 | C9 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H1 | 120.4° | 120.0° |
| C9 | C8 | C7 | H2 | 120.4° | 120.0° |
| C9 | C8 | C7 | O1 | 27.1° | 0.0° |
| C9 | C8 | C7 | N | 128.4° | 179.7° |
| C9 | C8 | H1 | H2 | 118.8° | 120.0° |
| C8 | C9 | H3 | H4 | 120.0° | 120.0° |
| C8 | C9 | H3 | H5 | 120.0° | 120.0° |
| C8 | C9 | H4 | H5 | 120.0° | 120.0° |
| C8 | C7 | O1 | N | 153.3° | 179.7° |
| C8 | C7 | N | C6 | 172.7° | 174.5° |
| C7 | C8 | H1 | H2 | 118.8° | 120.0° |
| C7 | C8 | C9 | H3 | 180.0° | 60.0° |
| C7 | C8 | C9 | H4 | 60.0° | 180.0° |
| C7 | C8 | C9 | H5 | 60.0° | 60.0° |
| C8 | C7 | N | H6 | 7.3° | 5.5° |
| O1 | C7 | N | C6 | 32.2° | 5.2° |
| O1 | C7 | C8 | H1 | 93.3° | 120.0° |
| O1 | C7 | C8 | H2 | 147.5° | 120.0° |
| O1 | C7 | N | H6 | 147.8° | 174.7° |
| C7 | N | C6 | H6 | 180.0° | 180.0° |
| C7 | N | C6 | C10 | 29.6° | 33.9° |
| C7 | N | C6 | C5 | 151.4° | 146.5° |
| N | C7 | C8 | H1 | 111.2° | 59.7° |
| N | C7 | C8 | H2 | 8.0° | 60.3° |
| N | C6 | C10 | C5 | 179.0° | 179.6° |
| N | C6 | C10 | C11 | 179.1° | 179.7° |
| N | C6 | C5 | C4 | 179.6° | 179.9° |
| N | C6 | C5 | H7 | 0.4° | 0.1° |
| N | C6 | C10 | H13 | 0.9° | 0.1° |
| C6 | C10 | C11 | H13 | 180.0° | 179.6° |
| C6 | C10 | C11 | C12 | 0.0° | 0.7° |
| C10 | C6 | C5 | C4 | 0.5° | 0.3° |
| C10 | C6 | N | H6 | 150.4° | 146.1° |
| C10 | C6 | C5 | H7 | 179.5° | 179.7° |
| C6 | C10 | C11 | H12 | 180.0° | 179.7° |
| C11 | C10 | C6 | C5 | 0.1° | 0.7° |
| C10 | C11 | C12 | H12 | 180.0° | 179.6° |
| C10 | C11 | C12 | C4 | 0.3° | 0.4° |
| C10 | C11 | C12 | C | 179.8° | 179.7° |
| C6 | C5 | C4 | H7 | 180.0° | 179.9° |
| C6 | C5 | C4 | C12 | 0.8° | 0.0° |
| C6 | C5 | C4 | C3 | 179.9° | 180.0° |
| C5 | C6 | N | H6 | 28.6° | 33.5° |
| C5 | C6 | C10 | H13 | 179.9° | 179.7° |
| C11 | C12 | C4 | C5 | 0.8° | 0.0° |
| C11 | C12 | C4 | C | 179.5° | 180.0° |
| C11 | C12 | C | O | 0.1° | 0.0° |
| C11 | C12 | C4 | C3 | 180.0° | 180.0° |
| C11 | C12 | C | C1 | 179.4° | 180.0° |
| C12 | C11 | C10 | H13 | 180.0° | 179.7° |
| C5 | C4 | C12 | C3 | 179.2° | 180.0° |
| C5 | C4 | C12 | C | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 179.8° | 180.0° |
| C5 | C4 | C3 | H8 | 0.2° | 0.0° |
| C4 | C12 | C | O | 179.4° | 180.0° |
| C4 | C12 | C | C1 | 0.1° | 0.0° |
| C12 | C4 | C3 | C2 | 0.6° | 0.0° |
| C12 | C4 | C5 | H7 | 179.2° | 180.0° |
| C12 | C4 | C3 | H8 | 179.4° | 180.0° |
| C4 | C12 | C11 | H12 | 179.6° | 180.0° |
| C12 | C | O | C1 | 179.4° | 180.0° |
| C | C12 | C4 | C3 | 0.5° | 0.0° |
| C12 | C | C1 | C2 | 0.6° | 0.1° |
| C12 | C | C1 | H10 | 179.5° | 180.0° |
| C12 | C | O | H11 | 180.0° | 90.0° |
| C | C12 | C11 | H12 | 0.2° | 0.1° |
| O | C | C1 | C2 | 179.9° | 180.0° |
| O | C | C1 | H10 | 0.1° | 0.0° |
| C4 | C3 | C2 | H8 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | H7 | 0.1° | 0.0° |
| C4 | C3 | C2 | H9 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 0.5° | 0.0° |
| C | C1 | C2 | H10 | 180.0° | 179.9° |
| C | C1 | C2 | H9 | 179.5° | 180.0° |
| C1 | C | O | H11 | 0.6° | 90.0° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| C3 | C2 | C1 | H10 | 179.5° | 180.0° |
| C1 | C2 | C3 | H8 | 179.9° | 180.0° |
| H1 | C8 | C9 | H3 | 59.6° | 60.0° |
| H1 | C8 | C9 | H4 | 60.4° | 60.0° |
| H1 | C8 | C9 | H5 | 179.6° | 180.0° |
| H2 | C8 | C9 | H3 | 59.6° | 180.0° |
| H2 | C8 | C9 | H4 | 179.6° | 60.0° |
| H2 | C8 | C9 | H5 | 60.4° | 60.0° |
| H3 | C9 | H4 | H5 | 120.0° | 120.0° |
| H8 | C3 | C2 | H9 | 0.0° | 0.0° |
| H9 | C2 | C1 | H10 | 0.5° | 0.1° |
| H12 | C11 | C10 | H13 | 0.0° | 0.1° |
