JFA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| CL1 | C16 | sing | 1.74Å | 1.73Å | |
| C16 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C | CL | sing | 1.74Å | 1.75Å | |
| C5 | N3 | sing | 1.39Å | 1.37Å | |
| C5 | C6 | doub | 1.33Å | 1.40Å | |
| N3 | C15 | sing | 1.35Å | 1.37Å | |
| C6 | N | sing | 1.39Å | 1.37Å | |
| C15 | O | doub | 1.22Å | 1.22Å | |
| C15 | N | sing | 1.35Å | 1.39Å | |
| N | C7 | sing | 1.46Å | 1.46Å | |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C8 | N2 | doub | 1.30Å | 1.35Å | Aromatic |
| C8 | N1 | sing | 1.36Å | 1.32Å | Aromatic |
| N2 | C14 | sing | 1.36Å | 1.39Å | Aromatic |
| N1 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.37Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 114.7° | 109.5° |
| C4 | C3 | C16 | 122.3° | 119.9° |
| C4 | C3 | C2 | 120.5° | 120.0° |
| C3 | C4 | H3 | 108.1° | 109.5° |
| C3 | C4 | H4 | 108.2° | 109.5° |
| C4 | C5 | N3 | 123.6° | 126.1° |
| C4 | C5 | C6 | 128.8° | 126.0° |
| C5 | C4 | H3 | 108.1° | 109.5° |
| C5 | C4 | H4 | 108.1° | 109.4° |
| CL1 | C16 | C3 | 119.7° | 120.0° |
| CL1 | C16 | C17 | 117.8° | 120.0° |
| C3 | C16 | C17 | 122.5° | 120.0° |
| C16 | C3 | C2 | 117.0° | 120.1° |
| C16 | C17 | C | 118.4° | 120.0° |
| C16 | C17 | H11 | 120.8° | 120.1° |
| C3 | C2 | C1 | 121.6° | 120.0° |
| C3 | C2 | H2 | 119.2° | 120.0° |
| C17 | C | C1 | 121.4° | 120.0° |
| C17 | C | CL | 119.2° | 120.0° |
| C | C17 | H11 | 120.8° | 120.0° |
| C2 | C1 | C | 119.1° | 120.0° |
| C2 | C1 | H1 | 120.5° | 120.0° |
| C1 | C2 | H2 | 119.2° | 120.0° |
| C1 | C | CL | 119.4° | 120.0° |
| C | C1 | H1 | 120.4° | 120.0° |
| N3 | C5 | C6 | 107.4° | 107.9° |
| C5 | N3 | C15 | 109.2° | 108.1° |
| C5 | N3 | H10 | 125.4° | 126.0° |
| C5 | C6 | N | 107.6° | 107.9° |
| C5 | C6 | H5 | 126.2° | 126.1° |
| N3 | C15 | O | 127.2° | 126.0° |
| N3 | C15 | N | 107.0° | 108.1° |
| C15 | N3 | H10 | 125.4° | 126.0° |
| C6 | N | C15 | 108.7° | 108.0° |
| C6 | N | C7 | 127.6° | 126.0° |
| N | C6 | H5 | 126.2° | 126.1° |
| O | C15 | N | 125.8° | 125.9° |
| C15 | N | C7 | 123.7° | 126.0° |
| N | C7 | C8 | 116.0° | 109.5° |
| N | C7 | H6 | 107.8° | 109.5° |
| N | C7 | H7 | 107.8° | 109.5° |
| C7 | C8 | N2 | 122.1° | 124.9° |
| C7 | C8 | N1 | 124.9° | 124.9° |
| C8 | C7 | H6 | 107.8° | 109.5° |
| C8 | C7 | H7 | 107.8° | 109.5° |
| N2 | C8 | N1 | 113.0° | 110.1° |
| C8 | N2 | C14 | 107.2° | 109.7° |
| C8 | N1 | C9 | 105.0° | 107.3° |
| C8 | N1 | H8 | 127.5° | 126.4° |
| N2 | C14 | C9 | 105.5° | 106.9° |
| N2 | C14 | C13 | 132.6° | 133.6° |
| N1 | C9 | C14 | 109.3° | 106.0° |
| N1 | C9 | C10 | 131.0° | 134.1° |
| C9 | N1 | H8 | 127.5° | 126.3° |
| C9 | C14 | C13 | 121.8° | 119.5° |
| C14 | C9 | C10 | 119.6° | 119.9° |
| C14 | C13 | C12 | 118.0° | 119.9° |
| C14 | C13 | H12 | 121.0° | 120.1° |
| C9 | C10 | C11 | 118.8° | 119.7° |
| C9 | C10 | H15 | 120.6° | 120.2° |
| C13 | C12 | C11 | 120.8° | 120.6° |
| C12 | C13 | H12 | 121.0° | 120.0° |
| C13 | C12 | H13 | 119.6° | 119.7° |
| C10 | C11 | C12 | 120.9° | 120.4° |
| C10 | C11 | H14 | 119.5° | 119.8° |
| C11 | C10 | H15 | 120.6° | 120.1° |
| C11 | C12 | H13 | 119.6° | 119.6° |
| C12 | C11 | H14 | 119.5° | 119.8° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H3 | 120.8° | 120.1° |
| C3 | C4 | C5 | H4 | 120.8° | 120.0° |
| C4 | C3 | C16 | CL1 | 8.0° | 0.0° |
| C4 | C3 | C16 | C2 | 175.0° | 180.0° |
| C4 | C3 | C16 | C17 | 173.2° | 180.0° |
| C4 | C3 | C2 | C1 | 173.5° | 180.0° |
| C3 | C4 | C5 | N3 | 167.7° | 85.0° |
| C3 | C4 | C5 | C6 | 17.9° | 95.4° |
| C4 | C3 | C2 | H2 | 6.6° | 0.0° |
| C3 | C4 | H3 | H4 | 117.6° | 120.0° |
| C5 | C4 | C3 | C16 | 101.3° | 80.0° |
| C5 | C4 | C3 | C2 | 83.9° | 100.0° |
| C4 | C5 | N3 | C6 | 175.5° | 179.7° |
| C4 | C5 | N3 | C15 | 174.2° | 179.9° |
| C4 | C5 | C6 | N | 174.2° | 179.9° |
| C5 | C4 | H3 | H4 | 117.6° | 120.0° |
| C4 | C5 | C6 | H5 | 5.7° | 0.1° |
| C4 | C5 | N3 | H10 | 5.8° | 0.0° |
| CL1 | C16 | C3 | C17 | 178.8° | 180.0° |
| CL1 | C16 | C3 | C2 | 177.0° | 180.0° |
| CL1 | C16 | C17 | C | 178.0° | 179.7° |
| CL1 | C16 | C17 | H11 | 2.0° | 0.1° |
| C3 | C16 | C17 | C | 0.8° | 0.2° |
| C16 | C3 | C2 | C1 | 1.6° | 0.0° |
| C16 | C3 | C2 | H2 | 178.3° | 180.0° |
| C16 | C3 | C4 | H3 | 19.5° | 40.0° |
| C16 | C3 | C4 | H4 | 137.9° | 160.0° |
| C3 | C16 | C17 | H11 | 179.2° | 180.0° |
| C17 | C16 | C3 | C2 | 1.8° | 0.0° |
| C16 | C17 | C | H11 | 180.0° | 179.8° |
| C16 | C17 | C | C1 | 0.3° | 0.5° |
| C16 | C17 | C | CL | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 0.5° | 0.3° |
| C3 | C2 | C1 | H1 | 179.5° | 180.0° |
| C2 | C3 | C4 | H3 | 155.4° | 140.0° |
| C2 | C3 | C4 | H4 | 36.9° | 20.0° |
| C17 | C | C1 | C2 | 0.5° | 0.5° |
| C17 | C | C1 | CL | 179.7° | 179.5° |
| C17 | C | C1 | H1 | 179.5° | 179.8° |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C2 | C1 | C | CL | 179.8° | 180.0° |
| C | C1 | C2 | H2 | 179.4° | 179.7° |
| C1 | C | C17 | H11 | 179.7° | 179.7° |
| CL | C | C1 | H1 | 0.2° | 0.2° |
| CL | C | C17 | H11 | 0.0° | 0.2° |
| C5 | N3 | C15 | H10 | 180.0° | 179.9° |
| N3 | C5 | C6 | N | 0.9° | 0.2° |
| C5 | N3 | C15 | O | 177.5° | 180.0° |
| C5 | N3 | C15 | N | 1.1° | 0.1° |
| N3 | C5 | C4 | H3 | 46.9° | 154.9° |
| N3 | C5 | C4 | H4 | 71.6° | 35.0° |
| N3 | C5 | C6 | H5 | 179.1° | 179.8° |
| C6 | C5 | N3 | C15 | 1.3° | 0.2° |
| C5 | C6 | N | H5 | 180.0° | 179.9° |
| C5 | C6 | N | C15 | 0.3° | 0.2° |
| C5 | C6 | N | C7 | 179.5° | 180.0° |
| C6 | C5 | C4 | H3 | 138.6° | 24.7° |
| C6 | C5 | C4 | H4 | 102.9° | 144.7° |
| C6 | C5 | N3 | H10 | 178.7° | 179.7° |
| N3 | C15 | N | C6 | 0.5° | 0.0° |
| N3 | C15 | O | N | 178.3° | 179.9° |
| N3 | C15 | N | C7 | 179.7° | 179.9° |
| C6 | N | C15 | O | 178.2° | 179.9° |
| C6 | N | C15 | C7 | 179.8° | 179.9° |
| C6 | N | C7 | C8 | 90.2° | 90.0° |
| C6 | N | C7 | H6 | 148.9° | 30.0° |
| C6 | N | C7 | H7 | 30.8° | 150.0° |
| O | C15 | N | C7 | 1.7° | 0.0° |
| O | C15 | N3 | H10 | 2.5° | 0.1° |
| C15 | N | C7 | C8 | 90.0° | 89.8° |
| C15 | N | C6 | H5 | 179.7° | 179.9° |
| C15 | N | C7 | H6 | 30.9° | 150.2° |
| C15 | N | C7 | H7 | 149.0° | 30.2° |
| N | C15 | N3 | H10 | 178.9° | 179.8° |
| N | C7 | C8 | H6 | 121.0° | 120.0° |
| N | C7 | C8 | H7 | 120.9° | 120.1° |
| N | C7 | C8 | N2 | 80.7° | 85.0° |
| N | C7 | C8 | N1 | 96.9° | 95.0° |
| C7 | N | C6 | H5 | 0.5° | 0.0° |
| N | C7 | H6 | H7 | 117.0° | 120.0° |
| C7 | C8 | N2 | N1 | 177.9° | 180.0° |
| C7 | C8 | N2 | C14 | 177.1° | 179.7° |
| C7 | C8 | N1 | C9 | 176.6° | 180.0° |
| C8 | C7 | H6 | H7 | 117.0° | 119.9° |
| C7 | C8 | N1 | H8 | 3.4° | 0.3° |
| N2 | C8 | N1 | C9 | 1.1° | 0.0° |
| C8 | N2 | C14 | C9 | 0.0° | 0.4° |
| C8 | N2 | C14 | C13 | 177.4° | 180.0° |
| N2 | C8 | C7 | H6 | 158.4° | 35.0° |
| N2 | C8 | C7 | H7 | 40.3° | 154.9° |
| N2 | C8 | N1 | H8 | 178.9° | 179.7° |
| N1 | C8 | N2 | C14 | 0.8° | 0.3° |
| C8 | N1 | C9 | H8 | 180.0° | 179.7° |
| C8 | N1 | C9 | C14 | 1.1° | 0.2° |
| C8 | N1 | C9 | C10 | 176.1° | 179.7° |
| N1 | C8 | C7 | H6 | 24.1° | 145.0° |
| N1 | C8 | C7 | H7 | 142.1° | 25.1° |
| N2 | C14 | C9 | N1 | 0.7° | 0.4° |
| N2 | C14 | C9 | C13 | 177.8° | 179.6° |
| N2 | C14 | C9 | C10 | 176.9° | 179.6° |
| N2 | C14 | C13 | C12 | 176.4° | 179.9° |
| N2 | C14 | C13 | H12 | 3.6° | 0.1° |
| N1 | C9 | C14 | C10 | 177.6° | 180.0° |
| N1 | C9 | C14 | C13 | 178.4° | 180.0° |
| N1 | C9 | C10 | C11 | 177.4° | 180.0° |
| N1 | C9 | C10 | H15 | 2.6° | 0.0° |
| C9 | C14 | C13 | C12 | 0.6° | 0.4° |
| C14 | C9 | C10 | C11 | 0.4° | 0.0° |
| C14 | C9 | N1 | H8 | 178.9° | 180.0° |
| C9 | C14 | C13 | H12 | 179.4° | 179.6° |
| C14 | C9 | C10 | H15 | 179.6° | 180.0° |
| C13 | C14 | C9 | C10 | 0.8° | 0.0° |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.9° |
| C14 | C13 | C12 | H13 | 179.9° | 180.0° |
| C9 | C10 | C11 | H15 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.5° |
| C10 | C9 | N1 | H8 | 3.9° | 0.0° |
| C9 | C10 | C11 | H14 | 179.8° | 179.5° |
| C13 | C12 | C11 | C10 | 0.4° | 1.0° |
| C13 | C12 | C11 | H13 | 180.0° | 179.1° |
| C13 | C12 | C11 | H14 | 179.6° | 180.0° |
| C10 | C11 | C12 | H14 | 180.0° | 179.0° |
| C10 | C11 | C12 | H13 | 179.6° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.1° |
| C12 | C11 | C10 | H15 | 179.8° | 179.5° |
| H1 | C1 | C2 | H2 | 0.5° | 0.0° |
| H12 | C13 | C12 | H13 | 0.1° | 0.0° |
| H13 | C12 | C11 | H14 | 0.4° | 0.9° |
| H14 | C11 | C10 | H15 | 0.2° | 0.6° |
