62J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | C13 | sing | 1.47Å | 1.45Å | |
| N12 | C11 | sing | 1.47Å | 1.48Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C07 | C08 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C06 | C05 | sing | 1.53Å | 1.51Å | |
| C11 | C08 | sing | 1.53Å | 1.57Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| O03 | C04 | sing | 1.45Å | 1.39Å | |
| O03 | C02 | sing | 1.34Å | 1.41Å | |
| C05 | C02 | sing | 1.51Å | 1.49Å | |
| C05 | C10 | sing | 1.53Å | 1.54Å | |
| C14 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| C09 | C10 | sing | 1.53Å | 1.55Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.54Å | |
| C18 | C17 | doub | 1.35Å | 1.45Å | Aromatic |
| C18 | S19 | sing | 1.76Å | 1.62Å | Aromatic |
| C17 | C21 | sing | 1.39Å | 1.64Å | Aromatic |
| S19 | C20 | sing | 1.76Å | 1.63Å | Aromatic |
| C21 | C20 | doub | 1.33Å | 1.52Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| N12 | H3 | sing | 1.01Å | 1.00Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C04 | H14 | sing | 1.09Å | 1.10Å | |
| C05 | H15 | sing | 1.09Å | 1.10Å | |
| C06 | H16 | sing | 1.09Å | 1.10Å | |
| C06 | H17 | sing | 1.09Å | 1.10Å | |
| C07 | H18 | sing | 1.09Å | 1.10Å | |
| C07 | H19 | sing | 1.09Å | 1.10Å | |
| C08 | H20 | sing | 1.09Å | 1.10Å | |
| C09 | H21 | sing | 1.09Å | 1.10Å | |
| C09 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.08Å | 1.08Å | |
| C23 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N12 | C11 | 113.7° | 111.0° |
| N12 | C13 | C14 | 111.5° | 109.5° |
| C13 | N12 | H3 | 108.4° | 111.0° |
| N12 | C13 | H5 | 109.0° | 109.5° |
| N12 | C13 | H6 | 109.0° | 109.4° |
| N12 | C11 | C08 | 120.2° | 109.5° |
| C11 | N12 | H3 | 108.4° | 111.0° |
| N12 | C11 | H23 | 106.7° | 109.5° |
| N12 | C11 | H24 | 106.7° | 109.4° |
| C06 | C07 | C08 | 115.0° | 109.5° |
| C07 | C06 | C05 | 118.4° | 109.4° |
| C07 | C06 | H16 | 107.2° | 109.5° |
| C07 | C06 | H17 | 107.2° | 109.4° |
| C06 | C07 | H18 | 108.1° | 109.5° |
| C06 | C07 | H19 | 108.1° | 109.5° |
| C07 | C08 | C11 | 116.7° | 109.5° |
| C07 | C08 | C09 | 115.2° | 109.5° |
| C08 | C07 | H18 | 108.0° | 109.5° |
| C08 | C07 | H19 | 108.1° | 109.5° |
| C07 | C08 | H20 | 105.5° | 109.5° |
| C13 | C14 | C24 | 119.7° | 119.9° |
| C13 | C14 | C15 | 119.4° | 119.9° |
| C14 | C13 | H5 | 108.9° | 109.5° |
| C14 | C13 | H6 | 109.0° | 109.5° |
| C06 | C05 | C02 | 111.9° | 109.5° |
| C06 | C05 | C10 | 102.0° | 109.5° |
| C06 | C05 | H15 | 111.1° | 109.5° |
| C05 | C06 | H16 | 107.2° | 109.5° |
| C05 | C06 | H17 | 107.2° | 109.5° |
| C11 | C08 | C09 | 108.2° | 109.5° |
| C11 | C08 | H20 | 104.9° | 109.5° |
| C08 | C11 | H23 | 106.7° | 109.5° |
| C08 | C11 | H24 | 106.7° | 109.5° |
| C08 | C09 | C10 | 116.2° | 109.5° |
| C09 | C08 | H20 | 105.3° | 109.4° |
| C08 | C09 | H21 | 107.8° | 109.5° |
| C08 | C09 | H22 | 107.8° | 109.5° |
| C04 | O03 | C02 | 114.9° | 117.0° |
| O03 | C04 | H12 | 109.5° | 109.5° |
| O03 | C04 | H13 | 109.5° | 109.5° |
| O03 | C04 | H14 | 109.5° | 109.5° |
| O03 | C02 | C05 | 121.0° | 120.0° |
| O03 | C02 | O01 | 118.6° | 120.0° |
| C02 | C05 | C10 | 109.3° | 109.4° |
| C05 | C02 | O01 | 120.4° | 120.1° |
| C02 | C05 | H15 | 111.4° | 109.5° |
| C05 | C10 | C09 | 115.1° | 109.4° |
| C05 | C10 | H1 | 108.0° | 109.5° |
| C05 | C10 | H2 | 108.0° | 109.5° |
| C10 | C05 | H15 | 110.7° | 109.5° |
| C24 | C14 | C15 | 120.9° | 120.1° |
| C14 | C24 | C23 | 120.4° | 120.3° |
| C14 | C24 | H11 | 119.8° | 119.9° |
| C14 | C15 | C16 | 118.8° | 119.9° |
| C14 | C15 | H7 | 120.6° | 120.0° |
| C24 | C23 | C22 | 119.1° | 120.1° |
| C23 | C24 | H11 | 119.8° | 119.8° |
| C24 | C23 | H26 | 120.4° | 120.0° |
| C09 | C10 | H1 | 108.1° | 109.5° |
| C09 | C10 | H2 | 108.0° | 109.4° |
| C10 | C09 | H21 | 107.7° | 109.4° |
| C10 | C09 | H22 | 107.8° | 109.5° |
| C15 | C16 | C22 | 120.8° | 119.7° |
| C15 | C16 | C17 | 116.9° | 120.1° |
| C16 | C15 | H7 | 120.6° | 120.1° |
| C23 | C22 | C16 | 119.8° | 119.9° |
| C23 | C22 | H10 | 120.1° | 120.1° |
| C22 | C23 | H26 | 120.4° | 119.9° |
| C22 | C16 | C17 | 122.2° | 120.1° |
| C16 | C22 | H10 | 120.1° | 120.0° |
| C16 | C17 | C18 | 121.4° | 122.8° |
| C16 | C17 | C21 | 129.1° | 122.8° |
| C17 | C18 | S19 | 105.2° | 109.6° |
| C18 | C17 | C21 | 109.5° | 114.4° |
| C17 | C18 | H25 | 127.4° | 125.2° |
| C18 | S19 | C20 | 112.5° | 91.2° |
| S19 | C18 | H25 | 127.4° | 125.2° |
| C17 | C21 | C20 | 112.3° | 114.9° |
| C17 | C21 | H9 | 123.9° | 122.6° |
| S19 | C20 | C21 | 100.4° | 109.9° |
| S19 | C20 | H8 | 129.8° | 125.0° |
| C21 | C20 | H8 | 129.8° | 125.0° |
| C20 | C21 | H9 | 123.9° | 122.5° |
| H1 | C10 | H2 | 109.5° | 109.6° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H12 | C04 | H13 | 109.5° | 109.4° |
| H12 | C04 | H14 | 109.5° | 109.5° |
| H13 | C04 | H14 | 109.4° | 109.5° |
| H16 | C06 | H17 | 109.5° | 109.5° |
| H18 | C07 | H19 | 109.5° | 109.4° |
| H21 | C09 | H22 | 109.5° | 109.4° |
| H23 | C11 | H24 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | N12 | C11 | H3 | 120.6° | 124.0° |
| N12 | C13 | C14 | H5 | 120.3° | 120.0° |
| N12 | C13 | C14 | H6 | 120.3° | 120.0° |
| C13 | N12 | C11 | C08 | 97.2° | 180.0° |
| N12 | C13 | C14 | C24 | 86.2° | 90.0° |
| N12 | C13 | C14 | C15 | 95.3° | 90.0° |
| N12 | C13 | H5 | H6 | 119.1° | 120.0° |
| C13 | N12 | C11 | H23 | 141.3° | 60.0° |
| C13 | N12 | C11 | H24 | 24.4° | 60.0° |
| N12 | C11 | C08 | C07 | 4.0° | 175.0° |
| C11 | N12 | C13 | C14 | 43.0° | 180.0° |
| N12 | C11 | C08 | H23 | 121.5° | 120.1° |
| N12 | C11 | C08 | H24 | 121.5° | 119.9° |
| N12 | C11 | C08 | C09 | 135.7° | 65.0° |
| C11 | N12 | C13 | H5 | 163.3° | 60.0° |
| C11 | N12 | C13 | H6 | 77.3° | 60.0° |
| N12 | C11 | C08 | H20 | 112.3° | 54.9° |
| N12 | C11 | H23 | H24 | 115.1° | 119.9° |
| C06 | C07 | C08 | H18 | 120.8° | 120.0° |
| C06 | C07 | C08 | H19 | 120.8° | 120.0° |
| C07 | C06 | C05 | H16 | 121.3° | 120.0° |
| C07 | C06 | C05 | H17 | 121.3° | 119.9° |
| C06 | C07 | C08 | C11 | 156.5° | 60.0° |
| C06 | C07 | C08 | C09 | 28.1° | 60.0° |
| C07 | C06 | C05 | C02 | 175.9° | 180.0° |
| C07 | C06 | C05 | C10 | 59.2° | 60.0° |
| C07 | C06 | C05 | H15 | 58.9° | 60.0° |
| C07 | C06 | H16 | H17 | 116.0° | 120.0° |
| C06 | C07 | H18 | H19 | 117.5° | 120.0° |
| C06 | C07 | C08 | H20 | 87.5° | 180.0° |
| C08 | C07 | C06 | C05 | 16.9° | 60.0° |
| C07 | C08 | C11 | C09 | 131.7° | 120.0° |
| C07 | C08 | C11 | H20 | 116.3° | 120.1° |
| C07 | C08 | C09 | H20 | 115.8° | 120.0° |
| C07 | C08 | C09 | C10 | 26.1° | 60.0° |
| C08 | C07 | C06 | H16 | 104.3° | 180.0° |
| C08 | C07 | C06 | H17 | 138.2° | 60.0° |
| C08 | C07 | H18 | H19 | 117.5° | 120.0° |
| C07 | C08 | C09 | H21 | 147.0° | 180.0° |
| C07 | C08 | C09 | H22 | 94.9° | 60.0° |
| C07 | C08 | C11 | H23 | 125.5° | 65.0° |
| C07 | C08 | C11 | H24 | 117.6° | 55.1° |
| C13 | C14 | C24 | C15 | 178.6° | 179.9° |
| C13 | C14 | C24 | C23 | 179.2° | 179.5° |
| C13 | C14 | C15 | C16 | 178.6° | 179.9° |
| C14 | C13 | N12 | H3 | 163.6° | 56.1° |
| C14 | C13 | H5 | H6 | 119.1° | 120.0° |
| C13 | C14 | C15 | H7 | 1.4° | 0.3° |
| C13 | C14 | C24 | H11 | 0.8° | 0.2° |
| C06 | C05 | C02 | O03 | 54.5° | 60.0° |
| C06 | C05 | C02 | C10 | 112.2° | 120.0° |
| C06 | C05 | C02 | H15 | 125.1° | 120.1° |
| C06 | C05 | C10 | H15 | 118.3° | 120.1° |
| C06 | C05 | C02 | O01 | 125.8° | 120.0° |
| C06 | C05 | C10 | C09 | 59.8° | 60.0° |
| C06 | C05 | C10 | H1 | 61.0° | 59.9° |
| C06 | C05 | C10 | H2 | 179.4° | 180.0° |
| C05 | C06 | H16 | H17 | 116.0° | 120.1° |
| C05 | C06 | C07 | H18 | 103.9° | 60.0° |
| C05 | C06 | C07 | H19 | 137.8° | 180.0° |
| C11 | C08 | C09 | H20 | 111.7° | 120.0° |
| C11 | C08 | C09 | C10 | 158.6° | 60.0° |
| C08 | C11 | N12 | H3 | 23.5° | 56.0° |
| C11 | C08 | C07 | H18 | 82.6° | 180.0° |
| C11 | C08 | C07 | H19 | 35.7° | 60.1° |
| C11 | C08 | C09 | H21 | 80.4° | 60.0° |
| C11 | C08 | C09 | H22 | 37.6° | 180.0° |
| C08 | C11 | H23 | H24 | 115.2° | 120.0° |
| C08 | C09 | C10 | C05 | 20.5° | 60.0° |
| C08 | C09 | C10 | H21 | 121.0° | 120.0° |
| C08 | C09 | C10 | H22 | 121.0° | 120.0° |
| C08 | C09 | C10 | H1 | 100.3° | 60.0° |
| C08 | C09 | C10 | H2 | 141.3° | 180.0° |
| C09 | C08 | C07 | H18 | 149.0° | 60.0° |
| C09 | C08 | C07 | H19 | 92.7° | 180.0° |
| C08 | C09 | H21 | H22 | 116.9° | 120.0° |
| C09 | C08 | C11 | H23 | 102.8° | 55.0° |
| C09 | C08 | C11 | H24 | 14.1° | 175.0° |
| C04 | O03 | C02 | C05 | 172.0° | 180.0° |
| C04 | O03 | C02 | O01 | 7.8° | 0.0° |
| O03 | C04 | H12 | H13 | 120.0° | 120.0° |
| O03 | C04 | H12 | H14 | 120.0° | 120.1° |
| O03 | C04 | H13 | H14 | 120.0° | 120.1° |
| O03 | C02 | C05 | O01 | 179.7° | 180.0° |
| O03 | C02 | C05 | C10 | 166.7° | 180.0° |
| C02 | O03 | C04 | H12 | 180.0° | 180.0° |
| C02 | O03 | C04 | H13 | 60.0° | 60.0° |
| C02 | O03 | C04 | H14 | 60.0° | 60.0° |
| O03 | C02 | C05 | H15 | 70.6° | 60.1° |
| C02 | C05 | C10 | H15 | 123.1° | 120.0° |
| C02 | C05 | C10 | C09 | 178.4° | 180.0° |
| C02 | C05 | C10 | H1 | 57.5° | 60.0° |
| C02 | C05 | C10 | H2 | 60.8° | 60.0° |
| C02 | C05 | C06 | H16 | 54.6° | 60.1° |
| C02 | C05 | C06 | H17 | 62.9° | 60.0° |
| C10 | C05 | C02 | O01 | 13.6° | 0.0° |
| C05 | C10 | C09 | H1 | 120.8° | 120.0° |
| C05 | C10 | C09 | H2 | 120.8° | 120.0° |
| C05 | C10 | H1 | H2 | 117.4° | 120.0° |
| C10 | C05 | C06 | H16 | 62.1° | 180.0° |
| C10 | C05 | C06 | H17 | 179.6° | 59.9° |
| C05 | C10 | C09 | H21 | 100.5° | 180.0° |
| C05 | C10 | C09 | H22 | 141.5° | 60.0° |
| C14 | C24 | C23 | H11 | 180.0° | 179.3° |
| C24 | C14 | C15 | C16 | 2.9° | 0.0° |
| C14 | C24 | C23 | C22 | 2.0° | 0.7° |
| C24 | C14 | C13 | H5 | 34.2° | 30.1° |
| C24 | C14 | C13 | H6 | 153.6° | 150.0° |
| C24 | C14 | C15 | H7 | 177.2° | 179.8° |
| C14 | C24 | C23 | H26 | 178.0° | 179.3° |
| C15 | C14 | C24 | C23 | 2.2° | 0.5° |
| C14 | C15 | C16 | H7 | 180.0° | 179.8° |
| C14 | C15 | C16 | C22 | 3.3° | 0.2° |
| C14 | C15 | C16 | C17 | 177.9° | 179.8° |
| C15 | C14 | C13 | H5 | 144.4° | 150.0° |
| C15 | C14 | C13 | H6 | 25.0° | 30.0° |
| C15 | C14 | C24 | H11 | 177.7° | 179.7° |
| C24 | C23 | C22 | H26 | 180.0° | 180.0° |
| C24 | C23 | C22 | C16 | 2.4° | 0.5° |
| C24 | C23 | C22 | H10 | 177.6° | 179.4° |
| O01 | C02 | C05 | H15 | 109.1° | 120.0° |
| C09 | C10 | H1 | H2 | 117.4° | 120.0° |
| C09 | C10 | C05 | H15 | 58.5° | 60.0° |
| C10 | C09 | C08 | H20 | 89.7° | 180.0° |
| C10 | C09 | H21 | H22 | 116.9° | 120.0° |
| C15 | C16 | C22 | C23 | 3.1° | 0.0° |
| C15 | C16 | C22 | C17 | 178.7° | 180.0° |
| C15 | C16 | C17 | C18 | 32.8° | 0.2° |
| C15 | C16 | C17 | C21 | 149.1° | 180.0° |
| C15 | C16 | C22 | H10 | 176.9° | 179.9° |
| C23 | C22 | C16 | H10 | 180.0° | 179.9° |
| C23 | C22 | C16 | C17 | 178.1° | 180.0° |
| C22 | C23 | C24 | H11 | 178.0° | 180.0° |
| C22 | C16 | C17 | C18 | 148.5° | 179.7° |
| C22 | C16 | C17 | C21 | 29.7° | 0.1° |
| C22 | C16 | C15 | H7 | 176.7° | 180.0° |
| C16 | C22 | C23 | H26 | 177.6° | 179.6° |
| C16 | C17 | C18 | C21 | 178.5° | 179.8° |
| C16 | C17 | C18 | S19 | 180.0° | 179.7° |
| C16 | C17 | C21 | C20 | 178.4° | 180.0° |
| C17 | C16 | C15 | H7 | 2.1° | 0.0° |
| C16 | C17 | C21 | H9 | 1.6° | 0.0° |
| C17 | C16 | C22 | H10 | 1.8° | 0.1° |
| C16 | C17 | C18 | H25 | 0.0° | 0.2° |
| C17 | C18 | S19 | H25 | 180.0° | 179.9° |
| C17 | C18 | S19 | C20 | 0.5° | 0.2° |
| C18 | C17 | C21 | C20 | 3.3° | 0.3° |
| C18 | C17 | C21 | H9 | 176.7° | 179.8° |
| S19 | C18 | C17 | C21 | 1.5° | 0.0° |
| C18 | S19 | C20 | C21 | 2.4° | 0.4° |
| C18 | S19 | C20 | H8 | 177.7° | 179.9° |
| C17 | C21 | C20 | S19 | 3.2° | 0.4° |
| C17 | C21 | C20 | H9 | 180.0° | 180.0° |
| C17 | C21 | C20 | H8 | 176.8° | 179.9° |
| C21 | C17 | C18 | H25 | 178.5° | 180.0° |
| S19 | C20 | C21 | H8 | 180.0° | 179.5° |
| S19 | C20 | C21 | H9 | 176.8° | 179.6° |
| C20 | S19 | C18 | H25 | 179.5° | 179.8° |
| H1 | C10 | C05 | H15 | 179.4° | 180.0° |
| H1 | C10 | C09 | H21 | 138.7° | 60.1° |
| H1 | C10 | C09 | H22 | 20.7° | 180.0° |
| H2 | C10 | C05 | H15 | 62.3° | 59.9° |
| H2 | C10 | C09 | H21 | 20.3° | 60.0° |
| H2 | C10 | C09 | H22 | 97.7° | 59.9° |
| H3 | N12 | C13 | H5 | 76.1° | 64.0° |
| H3 | N12 | C13 | H6 | 43.3° | 176.1° |
| H3 | N12 | C11 | H23 | 98.1° | 176.1° |
| H3 | N12 | C11 | H24 | 145.0° | 64.0° |
| H8 | C20 | C21 | H9 | 3.2° | 0.1° |
| H10 | C22 | C23 | H26 | 2.4° | 0.5° |
| H11 | C24 | C23 | H26 | 2.0° | 0.0° |
| H12 | C04 | H13 | H14 | 120.0° | 120.0° |
| H15 | C05 | C06 | H16 | 179.8° | 60.0° |
| H15 | C05 | C06 | H17 | 62.4° | 180.0° |
| H16 | C06 | C07 | H18 | 134.8° | 60.0° |
| H16 | C06 | C07 | H19 | 16.5° | 60.0° |
| H17 | C06 | C07 | H18 | 17.4° | 180.0° |
| H17 | C06 | C07 | H19 | 101.0° | 60.1° |
| H18 | C07 | C08 | H20 | 33.3° | 59.9° |
| H19 | C07 | C08 | H20 | 151.7° | 60.0° |
| H20 | C08 | C09 | H21 | 31.3° | 60.0° |
| H20 | C08 | C09 | H22 | 149.3° | 60.0° |
| H20 | C08 | C11 | H23 | 9.2° | 175.0° |
| H20 | C08 | C11 | H24 | 126.1° | 65.0° |
