JUQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| C31 | C30 | sing | 1.53Å | 1.49Å | |
| C31 | C29 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.42Å | 1.41Å | Aromatic |
| C4 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.53Å | 1.48Å | |
| C5 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | N11 | sing | 1.39Å | 1.43Å | |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | N11 | sing | 1.46Å | 1.48Å | |
| C13 | N14 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| N11 | C12 | sing | 1.39Å | 1.42Å | |
| N14 | C15 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | C25 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.46Å | |
| C15 | N24 | doub | 1.33Å | 1.34Å | Aromatic |
| C25 | N24 | sing | 1.32Å | 1.35Å | Aromatic |
| C25 | O26 | sing | 1.36Å | 1.37Å | |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C17 | C19 | sing | 1.53Å | 1.51Å | |
| C16 | O23 | doub | 1.21Å | 1.24Å | |
| O26 | C27 | sing | 1.43Å | 1.44Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| O22 | C20 | doub | 1.21Å | 1.36Å | |
| C20 | O21 | sing | 1.34Å | 1.24Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C27 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C30 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C31 | H14 | sing | 1.09Å | 1.10Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| O21 | H20 | sing | 0.97Å | 0.95Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.8° | 120.9° |
| C2 | C1 | C6 | 118.7° | 121.0° |
| C2 | C1 | H1 | 120.7° | 119.5° |
| C1 | C2 | H2 | 119.6° | 119.6° |
| C2 | C3 | C4 | 120.5° | 119.7° |
| C3 | C2 | H2 | 119.6° | 119.5° |
| C2 | C3 | H3 | 119.7° | 120.2° |
| C1 | C6 | C5 | 121.1° | 119.7° |
| C6 | C1 | H1 | 120.6° | 119.6° |
| C1 | C6 | H16 | 119.5° | 120.2° |
| C30 | C31 | C29 | 60.6° | 60.0° |
| C31 | C30 | C29 | 60.0° | 60.0° |
| C31 | C30 | H12 | 120.0° | 117.5° |
| C31 | C30 | H13 | 120.0° | 117.5° |
| C30 | C31 | H14 | 119.9° | 117.5° |
| C30 | C31 | H15 | 119.9° | 117.5° |
| C31 | C29 | C30 | 59.4° | 60.0° |
| C31 | C29 | C28 | 124.6° | 117.5° |
| C29 | C31 | H14 | 119.9° | 117.5° |
| C29 | C31 | H15 | 119.9° | 117.5° |
| C31 | C29 | H23 | 113.2° | 117.6° |
| C3 | C4 | C5 | 119.0° | 119.3° |
| C3 | C4 | C10 | 119.7° | 121.2° |
| C4 | C3 | H3 | 119.7° | 120.2° |
| C6 | C5 | C4 | 119.9° | 119.4° |
| C6 | C5 | C7 | 120.2° | 121.3° |
| C5 | C6 | H16 | 119.5° | 120.1° |
| C30 | C29 | C28 | 122.4° | 117.5° |
| C29 | C30 | H12 | 120.0° | 117.6° |
| C29 | C30 | H13 | 120.0° | 117.4° |
| C30 | C29 | H23 | 113.1° | 117.5° |
| C5 | C4 | C10 | 121.3° | 119.5° |
| C4 | C5 | C7 | 119.9° | 119.3° |
| C4 | C10 | C9 | 119.2° | 120.0° |
| C4 | C10 | H6 | 120.4° | 120.0° |
| C29 | C28 | N11 | 114.0° | 109.5° |
| C29 | C28 | H21 | 108.3° | 109.5° |
| C29 | C28 | H22 | 108.3° | 109.4° |
| C28 | C29 | H23 | 113.6° | 115.5° |
| C5 | C7 | N11 | 119.6° | 120.3° |
| C5 | C7 | C8 | 118.0° | 119.4° |
| C10 | C9 | C8 | 119.4° | 121.1° |
| C10 | C9 | H5 | 120.3° | 119.5° |
| C9 | C10 | H6 | 120.4° | 120.0° |
| N11 | C7 | C8 | 122.4° | 120.3° |
| C7 | N11 | C28 | 112.5° | 120.0° |
| C7 | N11 | C12 | 129.8° | 120.0° |
| C7 | C8 | C9 | 122.2° | 120.7° |
| C7 | C8 | H4 | 118.9° | 119.6° |
| C28 | N11 | C12 | 117.6° | 120.0° |
| N11 | C28 | H21 | 108.3° | 109.5° |
| N11 | C28 | H22 | 108.3° | 109.5° |
| N14 | C13 | C12 | 123.9° | 119.2° |
| C13 | N14 | C15 | 115.0° | 121.0° |
| N14 | C13 | H7 | 118.1° | 120.5° |
| C13 | C12 | N11 | 122.9° | 120.8° |
| C13 | C12 | C25 | 114.5° | 118.3° |
| C12 | C13 | H7 | 118.1° | 120.4° |
| N11 | C12 | C25 | 122.6° | 120.8° |
| N14 | C15 | C16 | 118.3° | 119.1° |
| N14 | C15 | N24 | 127.6° | 121.8° |
| C12 | C25 | N24 | 124.8° | 119.0° |
| C12 | C25 | O26 | 115.0° | 120.5° |
| C17 | C18 | C19 | 59.4° | 60.0° |
| C18 | C17 | C16 | 122.8° | 117.5° |
| C18 | C17 | C19 | 60.9° | 60.0° |
| C18 | C17 | H17 | 114.7° | 117.6° |
| C17 | C18 | H18 | 120.1° | 117.5° |
| C17 | C18 | H19 | 120.1° | 117.5° |
| C18 | C19 | C17 | 59.7° | 60.0° |
| C18 | C19 | C20 | 122.5° | 117.5° |
| C18 | C19 | H8 | 113.5° | 117.5° |
| C19 | C18 | H18 | 120.1° | 117.5° |
| C19 | C18 | H19 | 120.1° | 117.5° |
| C9 | C8 | H4 | 118.9° | 119.7° |
| C8 | C9 | H5 | 120.3° | 119.4° |
| C16 | C15 | N24 | 114.1° | 119.1° |
| C15 | C16 | C17 | 118.8° | 120.0° |
| C15 | C16 | O23 | 118.0° | 120.0° |
| C15 | N24 | C25 | 114.3° | 120.7° |
| N24 | C25 | O26 | 120.2° | 120.5° |
| C25 | O26 | C27 | 115.5° | 117.0° |
| C16 | C17 | C19 | 118.2° | 117.5° |
| C17 | C16 | O23 | 123.1° | 120.0° |
| C16 | C17 | H17 | 114.8° | 115.6° |
| C17 | C19 | C20 | 122.9° | 117.5° |
| C17 | C19 | H8 | 113.9° | 117.5° |
| C19 | C17 | H17 | 114.8° | 117.5° |
| O26 | C27 | H9 | 109.5° | 109.5° |
| O26 | C27 | H10 | 109.5° | 109.4° |
| O26 | C27 | H11 | 109.5° | 109.5° |
| C19 | C20 | O22 | 112.7° | 120.0° |
| C19 | C20 | O21 | 123.3° | 120.0° |
| C20 | C19 | H8 | 113.8° | 115.6° |
| O22 | C20 | O21 | 123.9° | 120.0° |
| C20 | O21 | H20 | 109.5° | 117.1° |
| H9 | C27 | H10 | 109.5° | 109.5° |
| H9 | C27 | H11 | 109.5° | 109.5° |
| H10 | C27 | H11 | 109.4° | 109.5° |
| H12 | C30 | H13 | 109.4° | 115.5° |
| H14 | C31 | H15 | 109.4° | 115.6° |
| H18 | C18 | H19 | 109.5° | 115.5° |
| H21 | C28 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.8° | 0.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.2° | 179.9° |
| C2 | C1 | C6 | H16 | 179.8° | 179.7° |
| C3 | C2 | C1 | C6 | 1.2° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C2 | C3 | C4 | C10 | 179.1° | 179.9° |
| C3 | C2 | C1 | H1 | 178.8° | 179.7° |
| C1 | C6 | C5 | H16 | 180.0° | 179.6° |
| C1 | C6 | C5 | C4 | 1.2° | 0.1° |
| C1 | C6 | C5 | C7 | 179.9° | 180.0° |
| C6 | C1 | C2 | H2 | 178.8° | 180.0° |
| C30 | C31 | C29 | H14 | 109.6° | 107.5° |
| C30 | C31 | C29 | H15 | 109.6° | 107.5° |
| C31 | C30 | C29 | H12 | 109.5° | 107.5° |
| C31 | C30 | C29 | H13 | 109.5° | 107.5° |
| C30 | C31 | C29 | C28 | 110.3° | 107.5° |
| C31 | C30 | H12 | H13 | 144.7° | 145.7° |
| C30 | C31 | H14 | H15 | 144.4° | 145.7° |
| C30 | C31 | C29 | H23 | 104.0° | 107.5° |
| C31 | C29 | C28 | H23 | 145.6° | 145.7° |
| C31 | C29 | C28 | N11 | 73.5° | 116.4° |
| C29 | C31 | H14 | H15 | 144.4° | 145.7° |
| C31 | C29 | C28 | H21 | 47.2° | 123.6° |
| C31 | C29 | C28 | H22 | 165.8° | 3.6° |
| C3 | C4 | C5 | C6 | 1.6° | 0.1° |
| C3 | C4 | C5 | C10 | 179.7° | 179.9° |
| C3 | C4 | C5 | C7 | 179.7° | 180.0° |
| C3 | C4 | C10 | C9 | 178.3° | 180.0° |
| C4 | C3 | C2 | H2 | 179.2° | 180.0° |
| C3 | C4 | C10 | H6 | 1.7° | 0.1° |
| C6 | C5 | C4 | C7 | 178.8° | 179.9° |
| C6 | C5 | C4 | C10 | 178.1° | 180.0° |
| C6 | C5 | C7 | N11 | 0.3° | 0.1° |
| C6 | C5 | C7 | C8 | 179.5° | 180.0° |
| C5 | C6 | C1 | H1 | 179.8° | 179.7° |
| C30 | C29 | C28 | H23 | 141.6° | 145.7° |
| C30 | C29 | C28 | N11 | 146.4° | 175.0° |
| C29 | C30 | H12 | H13 | 144.7° | 145.7° |
| C30 | C29 | C28 | H21 | 25.7° | 54.9° |
| C30 | C29 | C28 | H22 | 93.0° | 65.0° |
| C5 | C4 | C10 | C9 | 2.0° | 0.1° |
| C4 | C5 | C7 | N11 | 178.5° | 180.0° |
| C4 | C5 | C7 | C8 | 0.7° | 0.1° |
| C5 | C4 | C3 | H3 | 179.4° | 180.0° |
| C5 | C4 | C10 | H6 | 178.0° | 180.0° |
| C4 | C5 | C6 | H16 | 178.8° | 179.7° |
| C10 | C4 | C5 | C7 | 0.7° | 0.1° |
| C4 | C10 | C9 | H6 | 180.0° | 179.9° |
| C4 | C10 | C9 | C8 | 1.9° | 0.1° |
| C10 | C4 | C3 | H3 | 0.9° | 0.1° |
| C4 | C10 | C9 | H5 | 178.1° | 180.0° |
| C29 | C28 | N11 | C7 | 96.4° | 90.0° |
| C29 | C28 | N11 | H21 | 120.7° | 120.0° |
| C29 | C28 | N11 | H22 | 120.7° | 120.0° |
| C29 | C28 | N11 | C12 | 87.8° | 90.0° |
| C28 | C29 | C30 | H12 | 4.5° | 0.0° |
| C28 | C29 | C30 | H13 | 136.5° | 145.0° |
| C28 | C29 | C31 | H14 | 140.1° | 145.0° |
| C28 | C29 | C31 | H15 | 0.7° | 0.0° |
| C29 | C28 | H21 | H22 | 117.9° | 119.9° |
| C5 | C7 | N11 | C8 | 179.2° | 179.9° |
| C5 | C7 | N11 | C28 | 113.2° | 90.0° |
| C5 | C7 | N11 | C12 | 71.7° | 90.0° |
| C5 | C7 | C8 | C9 | 0.8° | 0.0° |
| C5 | C7 | C8 | H4 | 179.2° | 179.9° |
| C7 | C5 | C6 | H16 | 0.1° | 0.4° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | H4 | 179.5° | 179.9° |
| C7 | N11 | C28 | C12 | 175.8° | 180.0° |
| C7 | N11 | C12 | C13 | 145.2° | 89.7° |
| C7 | N11 | C12 | C25 | 34.2° | 90.0° |
| N11 | C7 | C8 | C9 | 178.4° | 180.0° |
| N11 | C7 | C8 | H4 | 1.6° | 0.1° |
| C7 | N11 | C28 | H21 | 24.3° | 150.0° |
| C7 | N11 | C28 | H22 | 142.9° | 30.0° |
| C8 | C7 | N11 | C28 | 66.0° | 90.0° |
| C8 | C7 | N11 | C12 | 109.1° | 90.0° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | H5 | 179.5° | 180.0° |
| C28 | N11 | C12 | C13 | 39.9° | 90.3° |
| C28 | N11 | C12 | C25 | 140.8° | 90.0° |
| N11 | C28 | H21 | H22 | 117.9° | 120.0° |
| N11 | C28 | C29 | H23 | 72.1° | 29.3° |
| N14 | C13 | C12 | H7 | 180.0° | 180.0° |
| N14 | C13 | C12 | N11 | 179.8° | 179.8° |
| N14 | C13 | C12 | C25 | 0.4° | 0.0° |
| C13 | N14 | C15 | C16 | 178.8° | 179.9° |
| C13 | N14 | C15 | N24 | 0.8° | 0.0° |
| C13 | C12 | N11 | C25 | 179.4° | 179.8° |
| C12 | C13 | N14 | C15 | 0.3° | 0.0° |
| C13 | C12 | C25 | N24 | 0.9° | 0.0° |
| C13 | C12 | C25 | O26 | 179.4° | 180.0° |
| N11 | C12 | C25 | N24 | 179.7° | 179.8° |
| N11 | C12 | C25 | O26 | 0.0° | 0.2° |
| N11 | C12 | C13 | H7 | 0.2° | 0.2° |
| C12 | N11 | C28 | H21 | 151.5° | 30.0° |
| C12 | N11 | C28 | H22 | 32.8° | 150.0° |
| N14 | C15 | C16 | N24 | 179.6° | 179.9° |
| N14 | C15 | N24 | C25 | 1.3° | 0.0° |
| N14 | C15 | C16 | C17 | 17.8° | 0.1° |
| N14 | C15 | C16 | O23 | 162.8° | 180.0° |
| C15 | N14 | C13 | H7 | 179.7° | 180.0° |
| C12 | C25 | N24 | C15 | 1.3° | 0.0° |
| C12 | C25 | N24 | O26 | 179.7° | 180.0° |
| C12 | C25 | O26 | C27 | 177.2° | 179.9° |
| C25 | C12 | C13 | H7 | 179.6° | 180.0° |
| C17 | C18 | C19 | H18 | 109.3° | 107.5° |
| C17 | C18 | C19 | H19 | 109.3° | 107.5° |
| C18 | C17 | C16 | C15 | 120.8° | 141.4° |
| C18 | C17 | C16 | C19 | 71.9° | 68.6° |
| C18 | C17 | C16 | H17 | 147.6° | 145.8° |
| C18 | C17 | C19 | H17 | 105.6° | 107.6° |
| C18 | C17 | C16 | O23 | 59.9° | 38.5° |
| C17 | C18 | C19 | C20 | 111.9° | 107.5° |
| C17 | C18 | C19 | H8 | 105.0° | 107.5° |
| C17 | C18 | H18 | H19 | 145.1° | 145.7° |
| C18 | C19 | C20 | H8 | 143.1° | 145.6° |
| C18 | C19 | C20 | O22 | 34.5° | 68.8° |
| C18 | C19 | C20 | O21 | 143.2° | 111.2° |
| C19 | C18 | H18 | H19 | 145.1° | 145.7° |
| C8 | C9 | C10 | H6 | 178.1° | 179.9° |
| C16 | C15 | N24 | C25 | 178.3° | 179.9° |
| C15 | C16 | C17 | O23 | 179.3° | 179.9° |
| C15 | C16 | C17 | C19 | 167.2° | 150.1° |
| C15 | C16 | C17 | H17 | 26.8° | 4.4° |
| C15 | N24 | C25 | O26 | 179.0° | 180.0° |
| N24 | C15 | C16 | C17 | 162.5° | 180.0° |
| N24 | C15 | C16 | O23 | 16.8° | 0.1° |
| N24 | C25 | O26 | C27 | 2.5° | 0.1° |
| C25 | O26 | C27 | H9 | 180.0° | 60.0° |
| C25 | O26 | C27 | H10 | 60.0° | 60.0° |
| C25 | O26 | C27 | H11 | 60.0° | 180.0° |
| C16 | C17 | C19 | H17 | 140.5° | 145.0° |
| C16 | C17 | C19 | C20 | 134.8° | 145.0° |
| C16 | C17 | C19 | H8 | 9.6° | 0.0° |
| C16 | C17 | C18 | H18 | 144.1° | 0.0° |
| C16 | C17 | C18 | H19 | 2.7° | 145.0° |
| C19 | C17 | C16 | O23 | 12.1° | 30.0° |
| C17 | C19 | C20 | H8 | 144.4° | 145.7° |
| C17 | C19 | C20 | O22 | 38.0° | 0.1° |
| C17 | C19 | C20 | O21 | 144.3° | 179.9° |
| O23 | C16 | C17 | H17 | 152.6° | 175.7° |
| O26 | C27 | H9 | H10 | 120.0° | 119.9° |
| O26 | C27 | H9 | H11 | 120.0° | 120.0° |
| O26 | C27 | H10 | H11 | 120.0° | 119.9° |
| C19 | C20 | O22 | O21 | 177.7° | 180.0° |
| C20 | C19 | C17 | H17 | 5.7° | 0.1° |
| C20 | C19 | C18 | H18 | 2.6° | 145.0° |
| C20 | C19 | C18 | H19 | 138.8° | 0.0° |
| C19 | C20 | O21 | H20 | 177.4° | 180.0° |
| O22 | C20 | C19 | H8 | 177.6° | 145.6° |
| O22 | C20 | O21 | H20 | 0.0° | 0.0° |
| O21 | C20 | C19 | H8 | 0.1° | 34.4° |
| H1 | C1 | C2 | H2 | 1.2° | 0.3° |
| H1 | C1 | C6 | H16 | 0.2° | 0.0° |
| H2 | C2 | C3 | H3 | 0.8° | 0.1° |
| H4 | C8 | C9 | H5 | 0.5° | 0.1° |
| H5 | C9 | C10 | H6 | 1.9° | 0.1° |
| H8 | C19 | C17 | H17 | 150.1° | 145.0° |
| H8 | C19 | C18 | H18 | 145.8° | 0.0° |
| H8 | C19 | C18 | H19 | 4.4° | 145.0° |
| H9 | C27 | H10 | H11 | 120.0° | 120.1° |
| H12 | C30 | C31 | H14 | 140.9° | 145.0° |
| H12 | C30 | C31 | H15 | 0.2° | 0.0° |
| H12 | C30 | C29 | H23 | 146.3° | 145.0° |
| H13 | C30 | C31 | H14 | 0.2° | 0.0° |
| H13 | C30 | C31 | H15 | 140.9° | 145.1° |
| H13 | C30 | C29 | H23 | 5.2° | 0.0° |
| H14 | C31 | C29 | H23 | 5.7° | 0.0° |
| H15 | C31 | C29 | H23 | 146.4° | 145.0° |
| H17 | C17 | C18 | H18 | 3.5° | 145.1° |
| H17 | C17 | C18 | H19 | 144.9° | 0.1° |
| H21 | C28 | C29 | H23 | 167.2° | 90.7° |
| H22 | C28 | C29 | H23 | 48.6° | 149.4° |
