71X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.52Å | |
| O1 | C10 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | CL | sing | 1.74Å | 1.74Å | |
| C | O | sing | 1.43Å | 1.43Å | |
| C | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C19 | C18 | sing | 1.51Å | 1.50Å | |
| N1 | C18 | sing | 1.34Å | 1.36Å | Aromatic |
| N1 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.48Å | |
| C10 | N | sing | 1.35Å | 1.34Å | |
| C9 | N | sing | 1.47Å | 1.46Å | |
| C18 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.41Å | Aromatic |
| C15 | C12 | sing | 1.42Å | 1.44Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| O2 | C16 | doub | 1.21Å | 1.23Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| O | H | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 112.3° | 110.6° |
| C2 | C3 | C4 | 120.0° | 117.7° |
| C2 | C3 | C8 | 121.0° | 122.6° |
| C3 | C2 | H7 | 108.8° | 109.2° |
| C3 | C2 | H6 | 108.7° | 109.2° |
| C2 | C1 | C | 109.8° | 108.4° |
| C1 | C2 | H7 | 108.7° | 109.3° |
| C1 | C2 | H6 | 108.7° | 109.3° |
| C2 | C1 | H4 | 109.4° | 109.6° |
| C2 | C1 | H5 | 109.4° | 109.7° |
| C5 | C4 | C3 | 121.3° | 120.6° |
| C4 | C5 | C6 | 119.0° | 119.7° |
| C5 | C4 | H8 | 119.3° | 119.7° |
| C4 | C5 | H9 | 120.5° | 120.2° |
| C4 | C3 | C8 | 118.9° | 119.7° |
| C3 | C4 | H8 | 119.3° | 119.7° |
| C5 | C6 | C7 | 121.3° | 119.8° |
| C5 | C6 | CL | 119.5° | 120.1° |
| C6 | C5 | H9 | 120.5° | 120.1° |
| C3 | C8 | C7 | 119.4° | 119.7° |
| C3 | C8 | C9 | 123.1° | 122.5° |
| C1 | C | O | 110.2° | 109.6° |
| C1 | C | C9 | 111.1° | 108.4° |
| C | C1 | H4 | 109.4° | 109.7° |
| C | C1 | H5 | 109.4° | 109.7° |
| C1 | C | H3 | 108.4° | 109.7° |
| O1 | C10 | C11 | 119.7° | 119.9° |
| O1 | C10 | N | 122.3° | 120.0° |
| C7 | C6 | CL | 119.2° | 120.1° |
| C6 | C7 | C8 | 120.1° | 120.5° |
| C6 | C7 | H10 | 120.0° | 119.8° |
| O | C | C9 | 109.4° | 109.7° |
| O | C | H3 | 109.6° | 109.7° |
| C | O | H | 109.5° | 114.0° |
| C | C9 | C8 | 110.9° | 110.6° |
| C | C9 | N | 110.8° | 109.3° |
| C | C9 | H11 | 107.8° | 109.3° |
| C9 | C | H3 | 108.1° | 109.7° |
| C7 | C8 | C9 | 117.5° | 117.7° |
| C8 | C7 | H10 | 120.0° | 119.7° |
| C8 | C9 | N | 110.2° | 109.2° |
| C8 | C9 | H11 | 108.1° | 109.3° |
| C19 | C18 | N1 | 120.6° | 125.9° |
| C19 | C18 | C15 | 131.5° | 125.8° |
| C18 | C19 | H20 | 109.5° | 109.4° |
| C18 | C19 | H21 | 109.5° | 109.5° |
| C18 | C19 | H22 | 109.4° | 109.5° |
| C18 | N1 | C11 | 110.5° | 109.3° |
| N1 | C18 | C15 | 107.8° | 108.3° |
| C18 | N1 | H2 | 124.8° | 125.2° |
| N1 | C11 | C10 | 113.5° | 125.8° |
| N1 | C11 | C12 | 108.2° | 108.4° |
| C11 | N1 | H2 | 124.7° | 125.4° |
| C11 | C10 | N | 118.0° | 120.0° |
| C10 | C11 | C12 | 138.0° | 125.8° |
| C10 | N | C9 | 119.9° | 120.0° |
| C10 | N | H1 | 120.0° | 120.0° |
| N | C9 | H11 | 108.9° | 109.2° |
| C9 | N | H1 | 120.0° | 120.0° |
| C18 | C15 | C12 | 107.7° | 107.0° |
| C18 | C15 | C16 | 118.3° | 126.5° |
| C11 | C12 | C15 | 105.7° | 106.9° |
| C11 | C12 | C13 | 128.0° | 126.6° |
| C12 | C15 | C16 | 133.9° | 126.5° |
| C15 | C12 | C13 | 126.3° | 126.5° |
| C15 | C16 | O2 | 120.1° | 120.0° |
| C15 | C16 | C17 | 121.2° | 120.0° |
| C12 | C13 | C14 | 112.8° | 109.5° |
| C12 | C13 | H12 | 108.6° | 109.5° |
| C12 | C13 | H13 | 108.6° | 109.4° |
| O2 | C16 | C17 | 118.6° | 120.0° |
| C16 | C17 | H17 | 109.5° | 109.4° |
| C16 | C17 | H19 | 109.5° | 109.5° |
| C16 | C17 | H18 | 109.4° | 109.4° |
| C14 | C13 | H12 | 108.6° | 109.5° |
| C14 | C13 | H13 | 108.6° | 109.4° |
| C13 | C14 | H16 | 109.5° | 109.4° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H17 | C17 | H19 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.5° |
| H19 | C17 | H18 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H20 | C19 | H22 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.5° |
| H16 | C14 | H14 | 109.5° | 109.4° |
| H16 | C14 | H15 | 109.4° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H7 | C2 | H6 | 109.5° | 109.3° |
| H4 | C1 | H5 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H7 | 120.4° | 120.2° |
| C3 | C2 | C1 | H6 | 120.4° | 120.2° |
| C2 | C3 | C4 | C5 | 178.8° | 179.4° |
| C2 | C3 | C4 | C8 | 179.4° | 179.7° |
| C3 | C2 | C1 | C | 50.4° | 51.1° |
| C2 | C3 | C8 | C7 | 178.2° | 179.3° |
| C2 | C3 | C8 | C9 | 3.4° | 0.9° |
| C2 | C3 | C4 | H8 | 1.1° | 0.4° |
| C3 | C2 | H7 | H6 | 118.7° | 119.4° |
| C3 | C2 | C1 | H4 | 170.5° | 170.9° |
| C3 | C2 | C1 | H5 | 69.6° | 68.6° |
| C1 | C2 | C3 | C4 | 160.0° | 162.5° |
| C1 | C2 | C3 | C8 | 20.6° | 17.9° |
| C2 | C1 | C | H4 | 120.1° | 119.7° |
| C2 | C1 | C | H5 | 120.1° | 119.7° |
| C2 | C1 | C | O | 173.5° | 170.4° |
| C2 | C1 | C | C9 | 65.1° | 69.9° |
| C1 | C2 | H7 | H6 | 118.7° | 119.5° |
| C2 | C1 | H4 | H5 | 119.9° | 120.5° |
| C2 | C1 | C | H3 | 53.6° | 49.9° |
| C5 | C4 | C3 | H8 | 180.0° | 179.7° |
| C4 | C5 | C6 | H9 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 0.6° | 0.3° |
| C4 | C5 | C6 | C7 | 0.8° | 0.2° |
| C4 | C5 | C6 | CL | 178.3° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | C3 | C8 | C7 | 1.2° | 0.4° |
| C4 | C3 | C8 | C9 | 177.1° | 179.4° |
| C3 | C4 | C5 | H9 | 179.6° | 180.0° |
| C4 | C3 | C2 | H7 | 79.6° | 77.2° |
| C4 | C3 | C2 | H6 | 39.6° | 42.2° |
| C5 | C6 | C7 | CL | 179.2° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C6 | C5 | C4 | H8 | 179.6° | 179.8° |
| C5 | C6 | C7 | H10 | 179.8° | 179.9° |
| C3 | C8 | C7 | C6 | 0.8° | 0.2° |
| C3 | C8 | C9 | C | 16.1° | 17.9° |
| C3 | C8 | C7 | C9 | 178.4° | 179.8° |
| C3 | C8 | C9 | N | 139.1° | 138.2° |
| C8 | C3 | C4 | H8 | 179.4° | 180.0° |
| C3 | C8 | C7 | H10 | 179.2° | 179.8° |
| C3 | C8 | C9 | H11 | 101.9° | 102.4° |
| C8 | C3 | C2 | H7 | 99.8° | 102.4° |
| C8 | C3 | C2 | H6 | 141.0° | 138.1° |
| C1 | C | O | C9 | 122.4° | 118.9° |
| C1 | C | O | H3 | 119.2° | 120.5° |
| C1 | C | C9 | H3 | 118.8° | 119.8° |
| C1 | C | C9 | C8 | 46.2° | 51.2° |
| C1 | C | C9 | N | 168.9° | 171.4° |
| C1 | C | C9 | H11 | 72.0° | 69.2° |
| C | C1 | C2 | H7 | 70.0° | 69.1° |
| C | C1 | C2 | H6 | 170.9° | 171.3° |
| C | C1 | H4 | H5 | 119.8° | 120.5° |
| C1 | C | O | H | 180.0° | 60.0° |
| O1 | C10 | C11 | N1 | 4.8° | 180.0° |
| O1 | C10 | C11 | N | 178.6° | 180.0° |
| O1 | C10 | N | C9 | 6.5° | 0.0° |
| O1 | C10 | C11 | C12 | 167.4° | 0.0° |
| O1 | C10 | N | H1 | 173.5° | 180.0° |
| C6 | C7 | C8 | H10 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 177.6° | 179.6° |
| C7 | C6 | C5 | H9 | 179.2° | 179.8° |
| CL | C6 | C7 | C8 | 179.0° | 180.0° |
| CL | C6 | C5 | H9 | 1.6° | 0.1° |
| CL | C6 | C7 | H10 | 1.0° | 0.1° |
| O | C | C9 | H3 | 119.3° | 120.5° |
| O | C | C9 | C8 | 168.1° | 170.9° |
| O | C | C9 | N | 69.2° | 68.9° |
| O | C | C9 | H11 | 49.9° | 50.5° |
| O | C | C1 | H4 | 53.5° | 50.7° |
| O | C | C1 | H5 | 66.4° | 69.9° |
| C | C9 | C8 | C7 | 165.6° | 162.2° |
| C | C9 | C8 | N | 123.1° | 120.3° |
| C | C9 | C8 | H11 | 118.0° | 120.3° |
| C | C9 | N | C10 | 63.0° | 153.9° |
| C | C9 | N | H11 | 118.4° | 119.4° |
| C9 | C | C1 | H4 | 174.9° | 170.4° |
| C9 | C | C1 | H5 | 55.0° | 49.9° |
| C | C9 | N | H1 | 117.0° | 26.1° |
| C9 | C | O | H | 57.6° | 178.9° |
| C7 | C8 | C9 | N | 42.5° | 42.0° |
| C7 | C8 | C9 | H11 | 76.4° | 77.4° |
| C8 | C9 | N | C10 | 60.2° | 85.0° |
| C8 | C9 | N | H11 | 118.4° | 119.5° |
| C9 | C8 | C7 | H10 | 2.4° | 0.3° |
| C8 | C9 | N | H1 | 119.8° | 95.0° |
| C8 | C9 | C | H3 | 72.7° | 68.6° |
| C19 | C18 | N1 | C15 | 177.8° | 180.0° |
| C19 | C18 | N1 | C11 | 175.8° | 180.0° |
| C19 | C18 | C15 | C12 | 176.2° | 180.0° |
| C19 | C18 | C15 | C16 | 5.7° | 0.0° |
| C19 | C18 | N1 | H2 | 4.2° | 0.3° |
| C18 | C19 | H20 | H21 | 120.0° | 119.9° |
| C18 | C19 | H20 | H22 | 120.0° | 120.0° |
| C18 | C19 | H21 | H22 | 120.0° | 120.0° |
| C18 | N1 | C11 | H2 | 180.0° | 179.7° |
| C18 | N1 | C11 | C10 | 176.4° | 180.0° |
| C18 | N1 | C11 | C12 | 1.9° | 0.0° |
| N1 | C18 | C15 | C12 | 1.2° | 0.0° |
| N1 | C18 | C15 | C16 | 176.9° | 180.0° |
| N1 | C18 | C19 | H20 | 91.2° | 95.3° |
| N1 | C18 | C19 | H21 | 148.8° | 144.7° |
| N1 | C18 | C19 | H22 | 28.9° | 24.7° |
| N1 | C11 | C10 | C12 | 172.2° | 179.9° |
| N1 | C11 | C10 | N | 176.6° | 0.1° |
| C11 | N1 | C18 | C15 | 2.0° | 0.0° |
| N1 | C11 | C12 | C15 | 1.1° | 0.0° |
| N1 | C11 | C12 | C13 | 178.8° | 179.9° |
| C11 | C10 | N | C9 | 174.9° | 180.0° |
| C10 | C11 | C12 | C15 | 173.6° | 180.0° |
| C10 | C11 | C12 | C13 | 6.3° | 0.0° |
| C10 | C11 | N1 | H2 | 3.6° | 0.3° |
| C11 | C10 | N | H1 | 5.1° | 0.0° |
| C10 | N | C9 | H1 | 180.0° | 180.0° |
| N | C10 | C11 | C12 | 11.2° | 180.0° |
| C10 | N | C9 | H11 | 178.6° | 34.5° |
| N | C9 | C | H3 | 50.1° | 51.7° |
| C18 | C15 | C12 | C11 | 0.1° | 0.0° |
| C18 | C15 | C12 | C16 | 177.7° | 180.0° |
| C18 | C15 | C12 | C13 | 180.0° | 180.0° |
| C18 | C15 | C16 | O2 | 25.1° | 85.3° |
| C18 | C15 | C16 | C17 | 152.8° | 94.7° |
| C15 | C18 | N1 | H2 | 178.0° | 179.7° |
| C15 | C18 | C19 | H20 | 91.7° | 84.7° |
| C15 | C18 | C19 | H21 | 28.3° | 35.2° |
| C15 | C18 | C19 | H22 | 148.3° | 155.2° |
| C11 | C12 | C15 | C13 | 179.9° | 180.0° |
| C11 | C12 | C15 | C16 | 177.6° | 180.0° |
| C11 | C12 | C13 | C14 | 104.9° | 90.0° |
| C12 | C11 | N1 | H2 | 178.1° | 179.7° |
| C11 | C12 | C13 | H12 | 134.7° | 150.0° |
| C11 | C12 | C13 | H13 | 15.6° | 29.9° |
| C12 | C15 | C16 | O2 | 157.3° | 94.7° |
| C12 | C15 | C16 | C17 | 24.8° | 85.3° |
| C15 | C12 | C13 | C14 | 75.3° | 90.0° |
| C15 | C12 | C13 | H12 | 45.2° | 30.0° |
| C15 | C12 | C13 | H13 | 164.2° | 150.0° |
| C16 | C15 | C12 | C13 | 2.2° | 0.0° |
| C15 | C16 | O2 | C17 | 177.9° | 180.0° |
| C15 | C16 | C17 | H17 | 177.9° | 5.0° |
| C15 | C16 | C17 | H19 | 57.9° | 125.0° |
| C15 | C16 | C17 | H18 | 62.1° | 114.9° |
| C12 | C13 | C14 | H12 | 120.5° | 120.1° |
| C12 | C13 | C14 | H13 | 120.5° | 119.9° |
| C12 | C13 | H12 | H13 | 118.5° | 120.0° |
| C12 | C13 | C14 | H16 | 180.0° | 60.0° |
| C12 | C13 | C14 | H14 | 60.0° | 59.9° |
| C12 | C13 | C14 | H15 | 60.0° | 180.0° |
| O2 | C16 | C17 | H17 | 0.0° | 175.0° |
| O2 | C16 | C17 | H19 | 120.0° | 55.0° |
| O2 | C16 | C17 | H18 | 120.0° | 65.0° |
| C16 | C17 | H17 | H19 | 120.0° | 120.0° |
| C16 | C17 | H17 | H18 | 120.0° | 119.9° |
| C16 | C17 | H19 | H18 | 120.0° | 120.0° |
| C14 | C13 | H12 | H13 | 118.5° | 120.0° |
| C13 | C14 | H16 | H14 | 120.0° | 120.0° |
| C13 | C14 | H16 | H15 | 120.0° | 119.9° |
| C13 | C14 | H14 | H15 | 120.0° | 120.0° |
| H8 | C4 | C5 | H9 | 0.4° | 0.2° |
| H12 | C13 | C14 | H16 | 59.5° | 60.0° |
| H12 | C13 | C14 | H14 | 179.5° | 180.0° |
| H12 | C13 | C14 | H15 | 60.5° | 59.9° |
| H13 | C13 | C14 | H16 | 59.5° | 180.0° |
| H13 | C13 | C14 | H14 | 60.5° | 60.0° |
| H13 | C13 | C14 | H15 | 179.5° | 60.1° |
| H17 | C17 | H19 | H18 | 120.0° | 120.0° |
| H20 | C19 | H21 | H22 | 120.0° | 120.0° |
| H16 | C14 | H14 | H15 | 120.0° | 120.0° |
| H11 | C9 | N | H1 | 1.4° | 145.5° |
| H11 | C9 | C | H3 | 169.2° | 171.1° |
| H7 | C2 | C1 | H4 | 50.0° | 50.6° |
| H7 | C2 | C1 | H5 | 169.9° | 171.1° |
| H6 | C2 | C1 | H4 | 69.1° | 68.9° |
| H6 | C2 | C1 | H5 | 50.8° | 51.6° |
| H4 | C1 | C | H3 | 66.5° | 69.8° |
| H5 | C1 | C | H3 | 173.7° | 169.7° |
| H3 | C | O | H | 60.8° | 60.5° |
