4FD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.48Å | |
| C9 | N8 | sing | 1.46Å | 1.45Å | |
| N8 | C7 | sing | 1.38Å | 1.40Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | N16 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| N16 | C17 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | C17 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | O3 | doub | 1.22Å | 1.22Å | |
| C2 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N8 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C13 | C12 | C11 | 120.0° | 120.1° |
| C12 | C13 | H5 | 120.0° | 120.0° |
| C13 | C12 | H8 | 120.0° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C14 | C13 | H5 | 119.9° | 120.0° |
| C13 | C14 | H9 | 120.1° | 120.0° |
| C12 | C11 | C10 | 120.0° | 120.0° |
| C11 | C12 | H8 | 120.0° | 120.0° |
| C12 | C11 | H10 | 120.0° | 120.0° |
| C14 | C15 | C10 | 120.1° | 120.0° |
| C14 | C15 | H6 | 120.0° | 120.0° |
| C15 | C14 | H9 | 120.1° | 120.0° |
| C11 | C10 | C15 | 120.0° | 120.0° |
| C11 | C10 | C9 | 120.3° | 120.0° |
| C10 | C11 | H10 | 120.0° | 120.0° |
| C15 | C10 | C9 | 119.8° | 120.0° |
| C10 | C15 | H6 | 119.9° | 120.0° |
| C10 | C9 | N8 | 108.4° | 109.5° |
| C10 | C9 | H11 | 109.7° | 109.6° |
| C10 | C9 | H12 | 109.8° | 109.5° |
| C9 | N8 | C7 | 108.3° | 120.0° |
| N8 | C9 | H11 | 109.8° | 109.5° |
| N8 | C9 | H12 | 109.7° | 109.4° |
| C9 | N8 | H13 | 109.8° | 120.0° |
| N8 | C7 | C6 | 117.6° | 119.5° |
| N8 | C7 | N16 | 119.0° | 119.6° |
| C7 | N8 | H13 | 109.8° | 120.0° |
| C7 | C6 | C5 | 119.8° | 119.4° |
| C6 | C7 | N16 | 123.4° | 120.9° |
| C7 | C6 | H4 | 120.1° | 120.4° |
| C6 | C5 | C4 | 116.7° | 118.5° |
| C6 | C5 | H3 | 121.7° | 120.8° |
| C5 | C6 | H4 | 120.1° | 120.3° |
| C7 | N16 | C17 | 116.3° | 121.6° |
| C5 | C4 | C17 | 120.5° | 119.0° |
| C5 | C4 | C2 | 119.8° | 120.5° |
| C4 | C5 | H3 | 121.6° | 120.7° |
| N16 | C17 | C4 | 123.3° | 120.6° |
| N16 | C17 | H7 | 118.4° | 119.7° |
| C17 | C4 | C2 | 119.7° | 120.5° |
| C4 | C17 | H7 | 118.4° | 119.7° |
| C4 | C2 | O3 | 120.1° | 120.0° |
| C4 | C2 | N1 | 112.7° | 120.0° |
| O3 | C2 | N1 | 127.2° | 120.0° |
| C2 | N1 | H1 | 120.0° | 120.0° |
| C2 | N1 | H2 | 120.0° | 120.0° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H11 | C9 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H5 | 180.0° | 179.7° |
| C13 | C12 | C11 | H8 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | C13 | C14 | H9 | 180.0° | 179.7° |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.3° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.0° | 0.0° |
| C13 | C14 | C15 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.1° | 0.3° |
| C12 | C11 | C10 | C9 | 179.9° | 180.0° |
| C11 | C12 | C13 | H5 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 0.1° | 0.3° |
| C14 | C15 | C10 | H6 | 180.0° | 180.0° |
| C14 | C15 | C10 | C9 | 179.9° | 180.0° |
| C15 | C14 | C13 | H5 | 179.9° | 180.0° |
| C11 | C10 | C15 | C9 | 179.8° | 179.7° |
| C11 | C10 | C9 | N8 | 130.8° | 90.3° |
| C11 | C10 | C15 | H6 | 179.9° | 179.7° |
| C10 | C11 | C12 | H8 | 180.0° | 179.7° |
| C11 | C10 | C9 | H11 | 10.9° | 29.7° |
| C11 | C10 | C9 | H12 | 109.4° | 149.7° |
| C15 | C10 | C9 | N8 | 49.0° | 90.0° |
| C10 | C15 | C14 | H9 | 180.0° | 180.0° |
| C15 | C10 | C11 | H10 | 179.9° | 179.7° |
| C15 | C10 | C9 | H11 | 168.9° | 150.0° |
| C15 | C10 | C9 | H12 | 70.8° | 30.0° |
| C10 | C9 | N8 | H11 | 119.8° | 120.1° |
| C10 | C9 | N8 | H12 | 119.8° | 120.0° |
| C10 | C9 | N8 | C7 | 86.4° | 179.9° |
| C9 | C10 | C15 | H6 | 0.2° | 0.0° |
| C9 | C10 | C11 | H10 | 0.1° | 0.0° |
| C10 | C9 | H11 | H12 | 120.5° | 120.0° |
| C10 | C9 | N8 | H13 | 153.8° | 0.0° |
| C9 | N8 | C7 | H13 | 119.8° | 180.0° |
| C9 | N8 | C7 | C6 | 18.1° | 0.0° |
| C9 | N8 | C7 | N16 | 162.1° | 180.0° |
| N8 | C9 | H11 | H12 | 120.5° | 119.9° |
| N8 | C7 | C6 | N16 | 179.8° | 179.9° |
| N8 | C7 | C6 | C5 | 179.9° | 180.0° |
| N8 | C7 | N16 | C17 | 179.9° | 180.0° |
| N8 | C7 | C6 | H4 | 0.1° | 0.1° |
| C7 | N8 | C9 | H11 | 33.5° | 60.0° |
| C7 | N8 | C9 | H12 | 153.8° | 59.9° |
| C7 | C6 | C5 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C7 | N16 | C17 | 0.1° | 0.0° |
| C7 | C6 | C5 | H3 | 179.9° | 180.0° |
| C6 | C7 | N8 | H13 | 101.7° | 180.0° |
| C5 | C6 | C7 | N16 | 0.1° | 0.1° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C17 | 0.0° | 0.0° |
| C6 | C5 | C4 | C2 | 179.9° | 179.7° |
| C7 | N16 | C17 | C4 | 0.1° | 0.0° |
| N16 | C7 | C6 | H4 | 179.9° | 179.9° |
| C7 | N16 | C17 | H7 | 180.0° | 179.7° |
| N16 | C7 | N8 | H13 | 78.1° | 0.1° |
| C5 | C4 | C17 | N16 | 0.0° | 0.0° |
| C5 | C4 | C17 | C2 | 179.9° | 179.7° |
| C5 | C4 | C2 | O3 | 26.4° | 0.3° |
| C5 | C4 | C2 | N1 | 153.7° | 179.7° |
| C4 | C5 | C6 | H4 | 179.9° | 179.9° |
| C5 | C4 | C17 | H7 | 180.0° | 179.7° |
| N16 | C17 | C4 | H7 | 180.0° | 179.7° |
| N16 | C17 | C4 | C2 | 179.9° | 179.7° |
| C17 | C4 | C2 | O3 | 153.5° | 179.9° |
| C17 | C4 | C2 | N1 | 26.4° | 0.0° |
| C17 | C4 | C5 | H3 | 180.0° | 180.0° |
| C4 | C2 | O3 | N1 | 179.9° | 180.0° |
| C4 | C2 | N1 | H1 | 179.9° | 0.0° |
| C4 | C2 | N1 | H2 | 0.2° | 179.7° |
| C2 | C4 | C5 | H3 | 0.1° | 0.3° |
| C2 | C4 | C17 | H7 | 0.1° | 0.0° |
| O3 | C2 | N1 | H1 | 0.0° | 180.0° |
| O3 | C2 | N1 | H2 | 180.0° | 0.2° |
| C2 | N1 | H1 | H2 | 180.0° | 179.8° |
| H3 | C5 | C6 | H4 | 0.1° | 0.1° |
| H5 | C13 | C12 | H8 | 0.0° | 0.3° |
| H5 | C13 | C14 | H9 | 0.0° | 0.0° |
| H6 | C15 | C14 | H9 | 0.0° | 0.0° |
| H8 | C12 | C11 | H10 | 0.0° | 0.3° |
| H11 | C9 | N8 | H13 | 86.4° | 120.1° |
| H12 | C9 | N8 | H13 | 34.0° | 120.0° |
