J36
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C12 | sing | 1.37Å | 1.40Å | Aromatic |
| C13 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.42Å | 1.40Å | Aromatic |
| C7 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.43Å | 1.42Å | Aromatic |
| N2 | C3 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C3 | C5 | sing | 1.47Å | 1.42Å | |
| C8 | C5 | doub | 1.36Å | 1.34Å | |
| C8 | C10 | sing | 1.41Å | 1.46Å | |
| C16 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | C4 | sing | 1.54Å | 1.54Å | |
| C5 | N1 | sing | 1.39Å | 1.41Å | |
| C10 | C11 | sing | 1.42Å | 1.39Å | Aromatic |
| C18 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C9 | sing | 1.35Å | 1.41Å | |
| N1 | C4 | sing | 1.47Å | 1.49Å | |
| C11 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C9 | sing | 1.47Å | 1.48Å | |
| N3 | C17 | sing | 1.32Å | 1.35Å | Aromatic |
| C9 | O1 | doub | 1.22Å | 1.23Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C13 | 121.1° | 122.2° |
| C15 | C14 | C12 | 120.7° | 122.1° |
| C15 | C14 | H9 | 119.7° | 118.9° |
| C14 | C15 | H10 | 119.4° | 118.9° |
| C15 | C13 | C7 | 117.6° | 117.1° |
| C15 | C13 | H8 | 121.2° | 121.5° |
| C13 | C15 | H10 | 119.5° | 118.9° |
| C14 | C12 | C6 | 119.3° | 117.0° |
| C14 | C12 | H7 | 120.3° | 121.5° |
| C12 | C14 | H9 | 119.6° | 118.9° |
| C13 | C7 | C6 | 122.5° | 120.6° |
| C13 | C7 | N2 | 129.9° | 131.6° |
| C7 | C13 | H8 | 121.1° | 121.4° |
| C12 | C6 | C7 | 118.8° | 120.9° |
| C12 | C6 | C1 | 134.6° | 133.0° |
| C6 | C12 | H7 | 120.4° | 121.5° |
| C6 | C7 | N2 | 107.6° | 107.8° |
| C7 | C6 | C1 | 106.6° | 106.1° |
| C7 | N2 | C3 | 109.6° | 109.5° |
| C7 | N2 | H5 | 125.2° | 125.3° |
| C6 | C1 | C3 | 108.1° | 107.1° |
| C6 | C1 | C2 | 132.3° | 132.2° |
| N2 | C3 | C1 | 108.2° | 109.5° |
| N2 | C3 | C5 | 125.7° | 130.8° |
| C3 | N2 | H5 | 125.2° | 125.2° |
| C3 | C1 | C2 | 119.7° | 120.7° |
| C1 | C3 | C5 | 126.1° | 119.8° |
| C1 | C2 | C4 | 109.4° | 107.3° |
| C1 | C2 | H2 | 109.5° | 109.9° |
| C1 | C2 | H1 | 109.5° | 109.9° |
| C3 | C5 | C8 | 122.3° | 120.5° |
| C3 | C5 | N1 | 115.7° | 117.1° |
| C5 | C8 | C10 | 119.7° | 120.0° |
| C8 | C5 | N1 | 122.0° | 122.4° |
| C5 | C8 | H6 | 120.2° | 120.0° |
| C8 | C10 | C16 | 121.2° | 122.7° |
| C8 | C10 | C11 | 119.7° | 118.9° |
| C10 | C8 | H6 | 120.2° | 120.0° |
| C10 | C16 | C18 | 118.0° | 118.5° |
| C16 | C10 | C11 | 119.2° | 118.4° |
| C10 | C16 | H11 | 121.0° | 120.7° |
| C16 | C18 | N3 | 124.2° | 121.8° |
| C18 | C16 | H11 | 121.0° | 120.8° |
| C16 | C18 | H13 | 117.9° | 119.1° |
| C2 | C4 | N1 | 115.2° | 110.5° |
| C4 | C2 | H2 | 109.5° | 109.9° |
| C4 | C2 | H1 | 109.5° | 109.9° |
| C2 | C4 | H4 | 108.1° | 109.3° |
| C2 | C4 | H3 | 108.0° | 109.3° |
| C5 | N1 | C9 | 122.0° | 120.7° |
| C5 | N1 | C4 | 119.5° | 120.3° |
| C10 | C11 | C17 | 118.4° | 118.8° |
| C10 | C11 | C9 | 120.2° | 118.7° |
| C18 | N3 | C17 | 116.5° | 122.7° |
| N3 | C18 | H13 | 117.9° | 119.1° |
| C9 | N1 | C4 | 118.2° | 119.0° |
| N1 | C9 | C11 | 116.5° | 119.2° |
| N1 | C9 | O1 | 124.8° | 120.4° |
| N1 | C4 | H4 | 108.0° | 109.3° |
| N1 | C4 | H3 | 108.0° | 109.1° |
| C17 | C11 | C9 | 121.4° | 122.5° |
| C11 | C17 | N3 | 123.6° | 119.9° |
| C11 | C17 | H12 | 118.2° | 120.1° |
| C11 | C9 | O1 | 118.8° | 120.4° |
| N3 | C17 | H12 | 118.2° | 120.1° |
| H2 | C2 | H1 | 109.5° | 109.9° |
| H4 | C4 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C13 | H10 | 180.0° | 180.0° |
| C15 | C14 | C12 | H9 | 180.0° | 179.9° |
| C14 | C15 | C13 | C7 | 0.1° | 0.1° |
| C15 | C14 | C12 | C6 | 0.1° | 0.2° |
| C15 | C14 | C12 | H7 | 179.9° | 179.8° |
| C14 | C15 | C13 | H8 | 179.9° | 179.9° |
| C13 | C15 | C14 | C12 | 0.0° | 0.1° |
| C15 | C13 | C7 | H8 | 180.0° | 180.0° |
| C15 | C13 | C7 | C6 | 0.0° | 0.0° |
| C15 | C13 | C7 | N2 | 179.9° | 179.8° |
| C13 | C15 | C14 | H9 | 180.0° | 179.9° |
| C14 | C12 | C6 | H7 | 180.0° | 180.0° |
| C14 | C12 | C6 | C7 | 0.1° | 0.3° |
| C14 | C12 | C6 | C1 | 179.9° | 180.0° |
| C12 | C14 | C15 | H10 | 180.0° | 179.9° |
| C13 | C7 | C6 | C12 | 0.0° | 0.2° |
| C13 | C7 | C6 | N2 | 179.9° | 179.8° |
| C13 | C7 | C6 | C1 | 180.0° | 180.0° |
| C13 | C7 | N2 | C3 | 179.8° | 179.8° |
| C13 | C7 | N2 | H5 | 0.2° | 0.1° |
| C7 | C13 | C15 | H10 | 180.0° | 179.9° |
| C12 | C6 | C7 | C1 | 180.0° | 179.8° |
| C12 | C6 | C7 | N2 | 179.8° | 179.9° |
| C12 | C6 | C1 | C3 | 179.7° | 179.9° |
| C12 | C6 | C1 | C2 | 0.5° | 0.5° |
| C6 | C12 | C14 | H9 | 179.9° | 179.9° |
| C6 | C7 | N2 | C3 | 0.1° | 0.0° |
| C7 | C6 | C1 | C3 | 0.3° | 0.2° |
| C7 | C6 | C1 | C2 | 179.5° | 179.8° |
| C6 | C7 | N2 | H5 | 179.9° | 179.9° |
| C7 | C6 | C12 | H7 | 179.9° | 179.7° |
| C6 | C7 | C13 | H8 | 180.0° | 180.0° |
| N2 | C7 | C6 | C1 | 0.2° | 0.1° |
| C7 | N2 | C3 | H5 | 180.0° | 179.9° |
| C7 | N2 | C3 | C1 | 0.3° | 0.1° |
| C7 | N2 | C3 | C5 | 179.7° | 180.0° |
| N2 | C7 | C13 | H8 | 0.1° | 0.2° |
| C6 | C1 | C3 | N2 | 0.4° | 0.2° |
| C6 | C1 | C3 | C2 | 179.3° | 179.7° |
| C6 | C1 | C3 | C5 | 179.8° | 179.9° |
| C6 | C1 | C2 | C4 | 153.2° | 144.1° |
| C6 | C1 | C2 | H2 | 86.8° | 96.5° |
| C6 | C1 | C2 | H1 | 33.3° | 24.6° |
| C1 | C6 | C12 | H7 | 0.1° | 0.1° |
| N2 | C3 | C1 | C5 | 179.5° | 179.9° |
| N2 | C3 | C1 | C2 | 179.7° | 179.8° |
| N2 | C3 | C5 | C8 | 14.3° | 17.4° |
| N2 | C3 | C5 | N1 | 168.3° | 162.6° |
| C1 | C3 | C5 | C8 | 166.4° | 162.5° |
| C3 | C1 | C2 | C4 | 27.6° | 35.5° |
| C1 | C3 | C5 | N1 | 11.1° | 17.5° |
| C3 | C1 | C2 | H2 | 92.4° | 83.9° |
| C3 | C1 | C2 | H1 | 147.6° | 155.0° |
| C1 | C3 | N2 | H5 | 179.7° | 180.0° |
| C2 | C1 | C3 | C5 | 0.8° | 0.3° |
| C1 | C2 | C4 | H2 | 120.0° | 119.4° |
| C1 | C2 | C4 | H1 | 120.0° | 119.5° |
| C1 | C2 | C4 | N1 | 43.5° | 54.7° |
| C1 | C2 | H2 | H1 | 120.1° | 121.1° |
| C1 | C2 | C4 | H4 | 164.4° | 175.1° |
| C1 | C2 | C4 | H3 | 77.3° | 65.3° |
| C3 | C5 | C8 | N1 | 177.3° | 180.0° |
| C3 | C5 | C8 | C10 | 177.7° | 178.4° |
| C3 | C5 | N1 | C9 | 178.9° | 175.7° |
| C3 | C5 | N1 | C4 | 7.2° | 5.7° |
| C5 | C3 | N2 | H5 | 0.3° | 0.1° |
| C3 | C5 | C8 | H6 | 2.3° | 1.7° |
| C5 | C8 | C10 | H6 | 180.0° | 179.9° |
| C5 | C8 | C10 | C16 | 179.7° | 179.2° |
| C5 | C8 | C10 | C11 | 0.0° | 1.1° |
| C8 | C5 | N1 | C9 | 1.5° | 4.3° |
| C8 | C5 | N1 | C4 | 175.3° | 174.3° |
| C8 | C10 | C16 | C11 | 179.8° | 179.8° |
| C8 | C10 | C16 | C18 | 179.9° | 179.1° |
| C10 | C8 | C5 | N1 | 0.4° | 1.6° |
| C8 | C10 | C11 | C17 | 179.9° | 179.1° |
| C8 | C10 | C11 | C9 | 0.5° | 1.2° |
| C8 | C10 | C16 | H11 | 0.1° | 0.9° |
| C10 | C16 | C18 | H11 | 180.0° | 180.0° |
| C10 | C16 | C18 | N3 | 0.1° | 0.3° |
| C16 | C10 | C11 | C17 | 0.1° | 0.7° |
| C16 | C10 | C11 | C9 | 179.7° | 179.0° |
| C16 | C10 | C8 | H6 | 0.2° | 0.8° |
| C10 | C16 | C18 | H13 | 179.8° | 179.9° |
| C18 | C16 | C10 | C11 | 0.1° | 0.7° |
| C16 | C18 | N3 | H13 | 180.0° | 179.9° |
| C16 | C18 | N3 | C17 | 0.1° | 0.0° |
| C2 | C4 | N1 | C5 | 35.3° | 42.8° |
| C2 | C4 | N1 | C9 | 150.7° | 138.6° |
| C2 | C4 | N1 | H4 | 120.9° | 120.3° |
| C2 | C4 | N1 | H3 | 120.8° | 120.1° |
| C4 | C2 | H2 | H1 | 120.1° | 121.1° |
| C2 | C4 | H4 | H3 | 117.4° | 119.6° |
| C5 | N1 | C9 | C4 | 173.9° | 178.6° |
| C5 | N1 | C9 | C11 | 1.9° | 4.0° |
| C5 | N1 | C9 | O1 | 177.5° | 176.0° |
| C5 | N1 | C4 | H4 | 156.2° | 163.1° |
| C5 | N1 | C4 | H3 | 85.5° | 77.3° |
| N1 | C5 | C8 | H6 | 179.6° | 178.3° |
| C10 | C11 | C9 | N1 | 1.5° | 1.3° |
| C10 | C11 | C17 | C9 | 179.6° | 179.7° |
| C10 | C11 | C17 | N3 | 0.0° | 0.4° |
| C10 | C11 | C9 | O1 | 178.0° | 178.7° |
| C11 | C10 | C8 | H6 | 180.0° | 179.0° |
| C11 | C10 | C16 | H11 | 179.9° | 179.3° |
| C10 | C11 | C17 | H12 | 180.0° | 179.6° |
| C18 | N3 | C17 | C11 | 0.0° | 0.0° |
| N3 | C18 | C16 | H11 | 179.9° | 179.7° |
| C18 | N3 | C17 | H12 | 180.0° | 180.0° |
| N1 | C9 | C11 | C17 | 178.9° | 178.4° |
| N1 | C9 | C11 | O1 | 179.5° | 180.0° |
| C9 | N1 | C4 | H4 | 29.8° | 18.2° |
| C9 | N1 | C4 | H3 | 88.5° | 101.3° |
| C4 | N1 | C9 | C11 | 175.8° | 174.6° |
| C4 | N1 | C9 | O1 | 3.6° | 5.4° |
| N1 | C4 | C2 | H2 | 76.5° | 64.7° |
| N1 | C4 | C2 | H1 | 163.5° | 174.2° |
| N1 | C4 | H4 | H3 | 117.4° | 119.4° |
| C11 | C17 | N3 | H12 | 180.0° | 180.0° |
| C17 | C11 | C9 | O1 | 1.6° | 1.6° |
| C9 | C11 | C17 | N3 | 179.6° | 179.3° |
| C9 | C11 | C17 | H12 | 0.4° | 0.7° |
| C17 | N3 | C18 | H13 | 179.9° | 179.8° |
| H2 | C2 | C4 | H4 | 44.4° | 55.6° |
| H2 | C2 | C4 | H3 | 162.7° | 175.3° |
| H1 | C2 | C4 | H4 | 75.7° | 65.4° |
| H1 | C2 | C4 | H3 | 42.7° | 54.2° |
| H7 | C12 | C14 | H9 | 0.1° | 0.1° |
| H8 | C13 | C15 | H10 | 0.0° | 0.1° |
| H9 | C14 | C15 | H10 | 0.0° | 0.1° |
| H11 | C16 | C18 | H13 | 0.1° | 0.1° |
