JP6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL17 | C16 | sing | 1.74Å | 1.73Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | N11 | sing | 1.46Å | 1.45Å | |
| N11 | C10 | sing | 1.39Å | 1.36Å | |
| C10 | N20 | sing | 1.33Å | 1.37Å | Aromatic |
| C10 | N9 | doub | 1.31Å | 1.34Å | Aromatic |
| N20 | C21 | doub | 1.33Å | 1.31Å | Aromatic |
| N9 | N8 | sing | 1.40Å | 1.34Å | Aromatic |
| C21 | N8 | sing | 1.36Å | 1.38Å | Aromatic |
| C21 | N22 | sing | 1.36Å | 1.36Å | |
| N8 | C6 | sing | 1.35Å | 1.39Å | |
| N22 | C4 | doub | 1.29Å | 1.40Å | |
| C6 | O7 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.52Å | 1.49Å | |
| C4 | C5 | sing | 1.52Å | 1.36Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| N11 | H15 | sing | 0.97Å | 1.00Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL17 | C16 | C15 | 119.4° | 120.0° |
| CL17 | C16 | C18 | 120.1° | 120.0° |
| C15 | C16 | C18 | 120.5° | 120.0° |
| C16 | C15 | C14 | 119.6° | 120.0° |
| C16 | C15 | H11 | 120.2° | 120.0° |
| C16 | C18 | C19 | 119.4° | 120.0° |
| C16 | C18 | H16 | 120.3° | 120.0° |
| C15 | C14 | C13 | 120.6° | 120.0° |
| C15 | C14 | H10 | 119.7° | 120.0° |
| C14 | C15 | H11 | 120.2° | 120.0° |
| C18 | C19 | C13 | 120.7° | 120.0° |
| C18 | C19 | H12 | 119.6° | 120.0° |
| C19 | C18 | H16 | 120.3° | 120.0° |
| C14 | C13 | C19 | 119.2° | 120.0° |
| C14 | C13 | C12 | 119.0° | 120.0° |
| C13 | C14 | H10 | 119.7° | 120.0° |
| C19 | C13 | C12 | 121.8° | 120.0° |
| C13 | C19 | H12 | 119.7° | 120.0° |
| C13 | C12 | N11 | 112.6° | 109.5° |
| C13 | C12 | H8 | 108.7° | 109.5° |
| C13 | C12 | H9 | 108.7° | 109.5° |
| C12 | N11 | C10 | 119.9° | 120.0° |
| N11 | C12 | H8 | 108.7° | 109.4° |
| N11 | C12 | H9 | 108.7° | 109.5° |
| C12 | N11 | H15 | 106.8° | 120.0° |
| N11 | C10 | N20 | 116.9° | 125.3° |
| N11 | C10 | N9 | 128.3° | 125.4° |
| C10 | N11 | H15 | 106.8° | 120.0° |
| N20 | C10 | N9 | 114.7° | 109.3° |
| C10 | N20 | C21 | 103.6° | 109.9° |
| C10 | N9 | N8 | 101.7° | 106.9° |
| N20 | C21 | N8 | 108.9° | 107.1° |
| N20 | C21 | N22 | 133.4° | 129.9° |
| N9 | N8 | C21 | 111.1° | 106.8° |
| N9 | N8 | C6 | 124.0° | 131.6° |
| N8 | C21 | N22 | 117.7° | 123.0° |
| C21 | N8 | C6 | 124.9° | 121.7° |
| C21 | N22 | C4 | 122.6° | 123.3° |
| N8 | C6 | O7 | 119.6° | 121.3° |
| N8 | C6 | C5 | 114.7° | 117.3° |
| N22 | C4 | C5 | 119.9° | 118.4° |
| N22 | C4 | C3 | 117.0° | 120.8° |
| O7 | C6 | C5 | 125.7° | 121.3° |
| C6 | C5 | C4 | 120.1° | 116.3° |
| C6 | C5 | H13 | 106.7° | 108.1° |
| C6 | C5 | H14 | 106.8° | 108.0° |
| C5 | C4 | C3 | 123.1° | 120.8° |
| C4 | C5 | H13 | 106.7° | 108.1° |
| C4 | C5 | H14 | 106.7° | 108.1° |
| C4 | C3 | C2 | 114.3° | 109.5° |
| C4 | C3 | H6 | 108.2° | 109.5° |
| C4 | C3 | H7 | 108.2° | 109.5° |
| C3 | C2 | C1 | 110.3° | 109.5° |
| C3 | C2 | H4 | 109.2° | 109.5° |
| C3 | C2 | H5 | 109.3° | 109.5° |
| C2 | C3 | H6 | 108.3° | 109.5° |
| C2 | C3 | H7 | 108.3° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.3° | 109.5° |
| C1 | C2 | H5 | 109.3° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C2 | H5 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H13 | C5 | H14 | 109.5° | 108.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL17 | C16 | C15 | C18 | 180.0° | 179.9° |
| CL17 | C16 | C15 | C14 | 179.9° | 180.0° |
| CL17 | C16 | C18 | C19 | 179.9° | 179.7° |
| CL17 | C16 | C15 | H11 | 0.1° | 0.1° |
| CL17 | C16 | C18 | H16 | 0.2° | 0.0° |
| C16 | C15 | C14 | H11 | 180.0° | 179.9° |
| C15 | C16 | C18 | C19 | 0.2° | 0.2° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C16 | C15 | C14 | H10 | 179.7° | 180.0° |
| C15 | C16 | C18 | H16 | 179.8° | 180.0° |
| C18 | C16 | C15 | C14 | 0.1° | 0.0° |
| C16 | C18 | C19 | H16 | 180.0° | 179.8° |
| C16 | C18 | C19 | C13 | 0.2° | 0.5° |
| C18 | C16 | C15 | H11 | 179.9° | 180.0° |
| C16 | C18 | C19 | H12 | 179.8° | 179.7° |
| C15 | C14 | C13 | H10 | 180.0° | 180.0° |
| C15 | C14 | C13 | C19 | 0.6° | 0.3° |
| C15 | C14 | C13 | C12 | 179.8° | 180.0° |
| C18 | C19 | C13 | C14 | 0.6° | 0.5° |
| C18 | C19 | C13 | H12 | 180.0° | 179.8° |
| C18 | C19 | C13 | C12 | 179.9° | 179.7° |
| C14 | C13 | C19 | C12 | 179.5° | 179.7° |
| C14 | C13 | C12 | N11 | 163.9° | 90.0° |
| C14 | C13 | C12 | H8 | 43.4° | 150.0° |
| C14 | C13 | C12 | H9 | 75.6° | 30.0° |
| C13 | C14 | C15 | H11 | 179.7° | 179.9° |
| C14 | C13 | C19 | H12 | 179.4° | 179.7° |
| C19 | C13 | C12 | N11 | 16.6° | 90.2° |
| C19 | C13 | C12 | H8 | 137.1° | 29.7° |
| C19 | C13 | C12 | H9 | 103.9° | 149.7° |
| C19 | C13 | C14 | H10 | 179.3° | 179.7° |
| C13 | C19 | C18 | H16 | 179.8° | 179.7° |
| C13 | C12 | N11 | H8 | 120.5° | 120.0° |
| C13 | C12 | N11 | H9 | 120.5° | 120.1° |
| C13 | C12 | N11 | C10 | 101.2° | 180.0° |
| C13 | C12 | H8 | H9 | 118.6° | 120.0° |
| C12 | C13 | C14 | H10 | 0.2° | 0.0° |
| C12 | C13 | C19 | H12 | 0.1° | 0.1° |
| C13 | C12 | N11 | H15 | 137.3° | 0.0° |
| C12 | N11 | C10 | H15 | 121.5° | 180.0° |
| C12 | N11 | C10 | N20 | 179.2° | 0.0° |
| C12 | N11 | C10 | N9 | 0.7° | 179.7° |
| N11 | C12 | H8 | H9 | 118.5° | 120.0° |
| N11 | C10 | N20 | N9 | 180.0° | 179.7° |
| N11 | C10 | N20 | C21 | 179.7° | 179.7° |
| N11 | C10 | N9 | N8 | 179.6° | 179.7° |
| C10 | N11 | C12 | H8 | 19.3° | 60.0° |
| C10 | N11 | C12 | H9 | 138.3° | 59.9° |
| N20 | C10 | N9 | N8 | 0.4° | 0.0° |
| C10 | N20 | C21 | N8 | 0.0° | 0.0° |
| C10 | N20 | C21 | N22 | 179.7° | 180.0° |
| N20 | C10 | N11 | H15 | 59.3° | 179.9° |
| N9 | C10 | N20 | C21 | 0.2° | 0.0° |
| C10 | N9 | N8 | C21 | 0.4° | 0.0° |
| C10 | N9 | N8 | C6 | 179.7° | 180.0° |
| N9 | C10 | N11 | H15 | 120.7° | 0.3° |
| N20 | C21 | N8 | N9 | 0.3° | 0.0° |
| N20 | C21 | N8 | N22 | 179.8° | 180.0° |
| N20 | C21 | N8 | C6 | 179.8° | 180.0° |
| N20 | C21 | N22 | C4 | 179.6° | 179.9° |
| N9 | N8 | C21 | C6 | 179.9° | 179.9° |
| N9 | N8 | C21 | N22 | 179.5° | 180.0° |
| N9 | N8 | C6 | O7 | 0.3° | 0.1° |
| N9 | N8 | C6 | C5 | 179.2° | 180.0° |
| N8 | C21 | N22 | C4 | 0.1° | 0.0° |
| C21 | N8 | C6 | O7 | 179.8° | 180.0° |
| C21 | N8 | C6 | C5 | 0.7° | 0.1° |
| N22 | C21 | N8 | C6 | 0.4° | 0.1° |
| C21 | N22 | C4 | C5 | 0.2° | 0.0° |
| C21 | N22 | C4 | C3 | 179.5° | 180.0° |
| N8 | C6 | O7 | C5 | 179.4° | 179.9° |
| N8 | C6 | C5 | C4 | 0.5° | 0.1° |
| N8 | C6 | C5 | H13 | 122.1° | 121.8° |
| N8 | C6 | C5 | H14 | 120.9° | 121.6° |
| N22 | C4 | C5 | C6 | 0.1° | 0.0° |
| N22 | C4 | C5 | C3 | 179.7° | 180.0° |
| N22 | C4 | C3 | C2 | 154.7° | 0.0° |
| N22 | C4 | C3 | H6 | 84.6° | 120.0° |
| N22 | C4 | C3 | H7 | 34.0° | 120.0° |
| N22 | C4 | C5 | H13 | 121.6° | 121.8° |
| N22 | C4 | C5 | H14 | 121.4° | 121.6° |
| O7 | C6 | C5 | C4 | 180.0° | 180.0° |
| O7 | C6 | C5 | H13 | 58.5° | 58.3° |
| O7 | C6 | C5 | H14 | 58.5° | 58.3° |
| C6 | C5 | C4 | H13 | 121.5° | 121.8° |
| C6 | C5 | C4 | H14 | 121.5° | 121.6° |
| C6 | C5 | C4 | C3 | 179.8° | 180.0° |
| C6 | C5 | H13 | H14 | 115.2° | 116.6° |
| C5 | C4 | C3 | C2 | 25.6° | 180.0° |
| C5 | C4 | C3 | H6 | 95.1° | 60.0° |
| C5 | C4 | C3 | H7 | 146.3° | 60.0° |
| C4 | C5 | H13 | H14 | 115.1° | 116.8° |
| C4 | C3 | C2 | H6 | 120.7° | 120.0° |
| C4 | C3 | C2 | H7 | 120.7° | 120.0° |
| C4 | C3 | C2 | C1 | 128.5° | 180.0° |
| C4 | C3 | C2 | H4 | 8.3° | 60.0° |
| C4 | C3 | C2 | H5 | 111.4° | 60.0° |
| C4 | C3 | H6 | H7 | 117.8° | 120.0° |
| C3 | C4 | C5 | H13 | 58.7° | 58.3° |
| C3 | C4 | C5 | H14 | 58.3° | 58.4° |
| C3 | C2 | C1 | H4 | 120.1° | 120.1° |
| C3 | C2 | C1 | H5 | 120.2° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H4 | H5 | 119.6° | 120.0° |
| C2 | C3 | H6 | H7 | 117.8° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.6° | 119.9° |
| C1 | C2 | C3 | H6 | 110.8° | 60.0° |
| C1 | C2 | C3 | H7 | 7.7° | 60.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.9° | 60.1° |
| H1 | C1 | C2 | H5 | 59.8° | 180.0° |
| H2 | C1 | C2 | H4 | 179.9° | 180.0° |
| H2 | C1 | C2 | H5 | 60.2° | 60.0° |
| H3 | C1 | C2 | H4 | 60.1° | 60.0° |
| H3 | C1 | C2 | H5 | 179.8° | 60.0° |
| H4 | C2 | C3 | H6 | 129.0° | 180.0° |
| H4 | C2 | C3 | H7 | 112.4° | 60.0° |
| H5 | C2 | C3 | H6 | 9.3° | 60.0° |
| H5 | C2 | C3 | H7 | 127.9° | 180.0° |
| H8 | C12 | N11 | H15 | 102.2° | 120.0° |
| H9 | C12 | N11 | H15 | 16.9° | 120.0° |
| H10 | C14 | C15 | H11 | 0.3° | 0.0° |
| H12 | C19 | C18 | H16 | 0.2° | 0.0° |
