J6N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C14 | doub | 1.21Å | 1.25Å | |
| O16 | C14 | sing | 1.34Å | 1.25Å | |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C17 | sing | 1.51Å | 1.52Å | |
| C11 | C7 | sing | 1.51Å | 1.52Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | N4 | sing | 1.35Å | 1.36Å | Aromatic |
| C5 | C10 | doub | 1.41Å | 1.38Å | Aromatic |
| N4 | N3 | doub | 1.29Å | 1.33Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | CL | sing | 1.74Å | 1.74Å | |
| C10 | N2 | sing | 1.37Å | 1.35Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| N2 | C1 | sing | 1.47Å | 1.46Å | |
| C6 | H27 | sing | 1.08Å | 1.08Å | |
| C8 | H28 | sing | 1.08Å | 1.08Å | |
| C13 | H31 | sing | 1.09Å | 1.10Å | |
| C13 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H34 | sing | 1.08Å | 1.08Å | |
| C1 | H24 | sing | 1.09Å | 1.10Å | |
| C1 | H25 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å | |
| C18 | H32 | sing | 1.08Å | 1.08Å | |
| C19 | H33 | sing | 1.08Å | 1.08Å | |
| C23 | H35 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C14 | O16 | 125.1° | 120.0° |
| O15 | C14 | C13 | 116.9° | 120.0° |
| O16 | C14 | C13 | 118.0° | 120.0° |
| C14 | O16 | H1 | 109.5° | 117.0° |
| C14 | C13 | C11 | 113.7° | 109.5° |
| C14 | C13 | H31 | 108.4° | 109.5° |
| C14 | C13 | H30 | 108.4° | 109.4° |
| C13 | C11 | C17 | 112.0° | 109.5° |
| C13 | C11 | C7 | 115.6° | 109.5° |
| C11 | C13 | H31 | 108.4° | 109.5° |
| C11 | C13 | H30 | 108.4° | 109.4° |
| C13 | C11 | H12 | 106.8° | 109.4° |
| C17 | C11 | C7 | 108.2° | 109.5° |
| C11 | C17 | C18 | 121.5° | 120.0° |
| C11 | C17 | C23 | 119.6° | 120.0° |
| C17 | C11 | H12 | 106.9° | 109.5° |
| C11 | C7 | C6 | 121.7° | 119.6° |
| C11 | C7 | C8 | 119.2° | 119.6° |
| C7 | C11 | H12 | 106.9° | 109.5° |
| C17 | C18 | C19 | 120.4° | 120.0° |
| C18 | C17 | C23 | 118.9° | 120.0° |
| C17 | C18 | H32 | 119.8° | 120.0° |
| C18 | C19 | C20 | 119.4° | 120.0° |
| C19 | C18 | H32 | 119.8° | 120.0° |
| C18 | C19 | H33 | 120.3° | 120.0° |
| C17 | C23 | C22 | 120.5° | 120.0° |
| C17 | C23 | H35 | 119.8° | 120.0° |
| C6 | C7 | C8 | 119.1° | 120.7° |
| C7 | C6 | C5 | 119.8° | 119.8° |
| C7 | C6 | H27 | 120.1° | 120.1° |
| C7 | C8 | C9 | 121.3° | 120.6° |
| C7 | C8 | H28 | 119.3° | 119.7° |
| C6 | C5 | N4 | 132.5° | 133.1° |
| C6 | C5 | C10 | 119.5° | 119.2° |
| C5 | C6 | H27 | 120.1° | 120.1° |
| C8 | C9 | C10 | 118.9° | 119.8° |
| C9 | C8 | H28 | 119.3° | 119.7° |
| C8 | C9 | H29 | 120.6° | 120.1° |
| C19 | C20 | C22 | 121.1° | 119.9° |
| C19 | C20 | CL | 119.5° | 120.0° |
| C20 | C19 | H33 | 120.3° | 120.0° |
| C23 | C22 | C20 | 119.7° | 120.0° |
| C23 | C22 | H34 | 120.1° | 120.0° |
| C22 | C23 | H35 | 119.8° | 120.0° |
| N4 | C5 | C10 | 108.0° | 107.7° |
| C5 | N4 | N3 | 108.7° | 110.3° |
| C5 | C10 | C9 | 121.4° | 119.9° |
| C5 | C10 | N2 | 106.3° | 106.1° |
| N4 | N3 | N2 | 107.7° | 109.5° |
| C9 | C10 | N2 | 132.3° | 134.1° |
| C10 | C9 | H29 | 120.5° | 120.1° |
| C22 | C20 | CL | 119.4° | 120.0° |
| C20 | C22 | H34 | 120.2° | 120.0° |
| C10 | N2 | N3 | 109.4° | 106.5° |
| C10 | N2 | C1 | 129.8° | 126.7° |
| N3 | N2 | C1 | 120.8° | 126.8° |
| N2 | C1 | H24 | 109.5° | 109.5° |
| N2 | C1 | H25 | 109.5° | 109.5° |
| N2 | C1 | H26 | 109.5° | 109.4° |
| H31 | C13 | H30 | 109.5° | 109.5° |
| H24 | C1 | H25 | 109.4° | 109.5° |
| H24 | C1 | H26 | 109.5° | 109.5° |
| H25 | C1 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C14 | O16 | C13 | 180.0° | 180.0° |
| O15 | C14 | C13 | C11 | 144.9° | 0.0° |
| O15 | C14 | C13 | H31 | 24.3° | 120.0° |
| O15 | C14 | C13 | H30 | 94.4° | 119.9° |
| O15 | C14 | O16 | H1 | 0.0° | 0.0° |
| O16 | C14 | C13 | C11 | 35.1° | 180.0° |
| O16 | C14 | C13 | H31 | 155.7° | 60.0° |
| O16 | C14 | C13 | H30 | 85.6° | 60.0° |
| C14 | C13 | C11 | H31 | 120.6° | 120.1° |
| C14 | C13 | C11 | H30 | 120.6° | 120.0° |
| C14 | C13 | C11 | C17 | 179.9° | 175.0° |
| C14 | C13 | C11 | C7 | 55.4° | 65.0° |
| C14 | C13 | H31 | H30 | 118.0° | 120.0° |
| C14 | C13 | C11 | H12 | 63.4° | 55.0° |
| C13 | C14 | O16 | H1 | 180.0° | 180.0° |
| C13 | C11 | C17 | C7 | 128.5° | 120.0° |
| C13 | C11 | C17 | H12 | 116.6° | 120.0° |
| C13 | C11 | C7 | H12 | 118.7° | 120.0° |
| C13 | C11 | C17 | C18 | 100.8° | 51.6° |
| C13 | C11 | C17 | C23 | 79.3° | 127.9° |
| C13 | C11 | C7 | C6 | 27.3° | 128.1° |
| C13 | C11 | C7 | C8 | 152.9° | 51.9° |
| C11 | C13 | H31 | H30 | 118.1° | 120.0° |
| C17 | C11 | C7 | H12 | 114.9° | 120.0° |
| C11 | C17 | C18 | C23 | 179.9° | 179.5° |
| C11 | C17 | C18 | C19 | 180.0° | 179.8° |
| C17 | C11 | C7 | C6 | 99.2° | 111.9° |
| C17 | C11 | C7 | C8 | 80.6° | 68.1° |
| C11 | C17 | C23 | C22 | 179.9° | 180.0° |
| C17 | C11 | C13 | H31 | 59.3° | 54.9° |
| C17 | C11 | C13 | H30 | 59.5° | 65.0° |
| C11 | C17 | C18 | H32 | 0.0° | 0.0° |
| C11 | C17 | C23 | H35 | 0.1° | 0.4° |
| C7 | C11 | C17 | C18 | 130.7° | 68.4° |
| C7 | C11 | C17 | C23 | 49.2° | 112.1° |
| C11 | C7 | C6 | C8 | 179.8° | 179.9° |
| C11 | C7 | C6 | C5 | 180.0° | 180.0° |
| C11 | C7 | C8 | C9 | 180.0° | 180.0° |
| C11 | C7 | C6 | H27 | 0.1° | 0.1° |
| C11 | C7 | C8 | H28 | 0.1° | 0.1° |
| C7 | C11 | C13 | H31 | 65.3° | 175.0° |
| C7 | C11 | C13 | H30 | 176.0° | 55.0° |
| C17 | C18 | C19 | H32 | 180.0° | 179.8° |
| C17 | C18 | C19 | C20 | 0.1° | 0.5° |
| C18 | C17 | C23 | C22 | 0.0° | 0.5° |
| C18 | C17 | C11 | H12 | 15.8° | 171.5° |
| C17 | C18 | C19 | H33 | 179.9° | 179.5° |
| C18 | C17 | C23 | H35 | 180.0° | 179.9° |
| C19 | C18 | C17 | C23 | 0.1° | 0.7° |
| C18 | C19 | C20 | H33 | 180.0° | 180.0° |
| C18 | C19 | C20 | C22 | 0.0° | 0.0° |
| C18 | C19 | C20 | CL | 180.0° | 179.7° |
| C17 | C23 | C22 | H35 | 180.0° | 179.6° |
| C17 | C23 | C22 | C20 | 0.0° | 0.0° |
| C17 | C23 | C22 | H34 | 180.0° | 180.0° |
| C23 | C17 | C11 | H12 | 164.0° | 8.0° |
| C23 | C17 | C18 | H32 | 179.9° | 179.5° |
| C7 | C6 | C5 | H27 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C6 | C5 | N4 | 179.9° | 180.0° |
| C7 | C6 | C5 | C10 | 0.1° | 0.0° |
| C6 | C7 | C8 | H28 | 179.9° | 180.0° |
| C6 | C7 | C11 | H12 | 145.9° | 8.1° |
| C8 | C7 | C6 | C5 | 0.2° | 0.1° |
| C7 | C8 | C9 | H28 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C6 | H27 | 179.9° | 180.0° |
| C7 | C8 | C9 | H29 | 179.9° | 180.0° |
| C8 | C7 | C11 | H12 | 34.3° | 171.8° |
| C6 | C5 | N4 | C10 | 180.0° | 180.0° |
| C6 | C5 | N4 | N3 | 180.0° | 180.0° |
| C6 | C5 | C10 | C9 | 0.0° | 0.0° |
| C6 | C5 | C10 | N2 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 0.0° | 0.0° |
| C8 | C9 | C10 | H29 | 180.0° | 179.9° |
| C8 | C9 | C10 | N2 | 180.0° | 180.0° |
| C19 | C20 | C22 | C23 | 0.0° | 0.3° |
| C19 | C20 | C22 | CL | 180.0° | 179.7° |
| C19 | C20 | C22 | H34 | 180.0° | 179.8° |
| C20 | C19 | C18 | H32 | 179.9° | 179.7° |
| C23 | C22 | C20 | H34 | 180.0° | 179.9° |
| C23 | C22 | C20 | CL | 180.0° | 180.0° |
| N4 | C5 | C10 | C9 | 180.0° | 180.0° |
| N4 | C5 | C10 | N2 | 0.0° | 0.0° |
| C5 | N4 | N3 | N2 | 0.0° | 0.0° |
| N4 | C5 | C6 | H27 | 0.0° | 0.0° |
| C10 | C5 | N4 | N3 | 0.0° | 0.0° |
| C5 | C10 | C9 | N2 | 180.0° | 180.0° |
| C5 | C10 | N2 | N3 | 0.0° | 0.0° |
| C5 | C10 | N2 | C1 | 180.0° | 180.0° |
| C10 | C5 | C6 | H27 | 179.9° | 180.0° |
| C5 | C10 | C9 | H29 | 180.0° | 180.0° |
| N4 | N3 | N2 | C10 | 0.0° | 0.0° |
| N4 | N3 | N2 | C1 | 180.0° | 180.0° |
| C9 | C10 | N2 | N3 | 180.0° | 180.0° |
| C9 | C10 | N2 | C1 | 0.0° | 0.0° |
| C10 | C9 | C8 | H28 | 179.9° | 180.0° |
| C22 | C20 | C19 | H33 | 179.9° | 180.0° |
| C20 | C22 | C23 | H35 | 180.0° | 179.6° |
| CL | C20 | C22 | H34 | 0.0° | 0.0° |
| CL | C20 | C19 | H33 | 0.0° | 0.3° |
| C10 | N2 | N3 | C1 | 180.0° | 180.0° |
| C10 | N2 | C1 | H24 | 179.9° | 90.0° |
| C10 | N2 | C1 | H25 | 59.9° | 30.0° |
| C10 | N2 | C1 | H26 | 60.1° | 150.0° |
| N2 | C10 | C9 | H29 | 0.0° | 0.1° |
| N3 | N2 | C1 | H24 | 0.0° | 90.0° |
| N3 | N2 | C1 | H25 | 120.0° | 150.0° |
| N3 | N2 | C1 | H26 | 120.0° | 30.0° |
| N2 | C1 | H24 | H25 | 120.0° | 120.0° |
| N2 | C1 | H24 | H26 | 120.0° | 120.0° |
| N2 | C1 | H25 | H26 | 120.0° | 120.0° |
| H28 | C8 | C9 | H29 | 0.1° | 0.1° |
| H31 | C13 | C11 | H12 | 176.0° | 65.0° |
| H30 | C13 | C11 | H12 | 57.3° | 175.0° |
| H34 | C22 | C23 | H35 | 0.0° | 0.4° |
| H24 | C1 | H25 | H26 | 120.0° | 120.0° |
| H32 | C18 | C19 | H33 | 0.1° | 0.3° |
