I62
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C09 | doub | 1.22Å | 1.22Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | N10 | sing | 1.46Å | 1.46Å | |
| C09 | N10 | sing | 1.35Å | 1.46Å | |
| C09 | C08 | sing | 1.48Å | 1.53Å | |
| C12 | C13 | doub | 1.32Å | 1.50Å | |
| C07 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| O05 | N04 | doub | 1.22Å | 1.32Å | |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| C17 | N14 | sing | 1.47Å | 1.48Å | |
| C13 | N14 | sing | 1.39Å | 1.50Å | |
| N04 | C03 | sing | 1.34Å | 1.48Å | |
| N04 | O06 | sing | 1.22Å | 1.23Å | |
| C03 | C02 | doub | 1.41Å | 1.42Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| N14 | C15 | sing | 1.46Å | 1.50Å | |
| C02 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | sing | 1.53Å | 1.49Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| N10 | H21 | sing | 0.97Å | 1.00Å | |
| O06 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C09 | N10 | 119.1° | 120.0° |
| O19 | C09 | C08 | 120.9° | 120.0° |
| C12 | C11 | N10 | 114.6° | 109.5° |
| C11 | C12 | C13 | 118.2° | 120.0° |
| C12 | C11 | H7 | 108.2° | 109.5° |
| C12 | C11 | H8 | 108.2° | 109.4° |
| C11 | C12 | H9 | 120.9° | 119.9° |
| C11 | N10 | C09 | 119.3° | 120.0° |
| N10 | C11 | H7 | 108.2° | 109.5° |
| N10 | C11 | H8 | 108.2° | 109.5° |
| C11 | N10 | H21 | 120.4° | 120.0° |
| N10 | C09 | C08 | 120.0° | 120.0° |
| C09 | N10 | H21 | 120.4° | 120.0° |
| C09 | C08 | C07 | 121.7° | 120.0° |
| C09 | C08 | C20 | 119.3° | 120.1° |
| C12 | C13 | N14 | 115.5° | 120.0° |
| C13 | C12 | H9 | 120.9° | 120.0° |
| C12 | C13 | H10 | 122.3° | 120.0° |
| C08 | C07 | C03 | 120.6° | 119.6° |
| C07 | C08 | C20 | 119.1° | 119.9° |
| C08 | C07 | H6 | 119.7° | 120.2° |
| C07 | C03 | N04 | 116.6° | 120.2° |
| C07 | C03 | C02 | 120.0° | 119.7° |
| C03 | C07 | H6 | 119.7° | 120.2° |
| C08 | C20 | C21 | 120.9° | 120.4° |
| C08 | C20 | H1 | 119.6° | 119.8° |
| O05 | N04 | C03 | 117.3° | 120.0° |
| O05 | N04 | O06 | 118.2° | 120.0° |
| C18 | C17 | N14 | 116.8° | 109.5° |
| C18 | C17 | H16 | 107.6° | 109.5° |
| C18 | C17 | H17 | 107.6° | 109.5° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H19 | 109.5° | 109.5° |
| C17 | C18 | H20 | 109.5° | 109.5° |
| C17 | N14 | C13 | 110.5° | 120.0° |
| C17 | N14 | C15 | 109.8° | 120.0° |
| N14 | C17 | H16 | 107.6° | 109.5° |
| N14 | C17 | H17 | 107.6° | 109.4° |
| C13 | N14 | C15 | 114.2° | 120.0° |
| N14 | C13 | H10 | 122.2° | 120.0° |
| C03 | N04 | O06 | 124.6° | 120.0° |
| N04 | C03 | C02 | 123.4° | 120.2° |
| N04 | O06 | H22 | 109.5° | 117.0° |
| C03 | C02 | C21 | 119.2° | 120.0° |
| C03 | C02 | C01 | 123.5° | 120.0° |
| C20 | C21 | C02 | 120.3° | 120.4° |
| C21 | C20 | H1 | 119.6° | 119.9° |
| C20 | C21 | H2 | 119.8° | 119.8° |
| N14 | C15 | C16 | 117.9° | 109.5° |
| N14 | C15 | H11 | 107.3° | 109.5° |
| N14 | C15 | H12 | 107.3° | 109.5° |
| C21 | C02 | C01 | 117.3° | 120.0° |
| C02 | C21 | H2 | 119.9° | 119.7° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.4° |
| C16 | C15 | H11 | 107.3° | 109.4° |
| C16 | C15 | H12 | 107.3° | 109.5° |
| C15 | C16 | H13 | 109.5° | 109.4° |
| C15 | C16 | H14 | 109.5° | 109.4° |
| C15 | C16 | H15 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.4° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.4° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H13 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H18 | C18 | H20 | 109.5° | 109.5° |
| H19 | C18 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C09 | N10 | C11 | 1.1° | 0.1° |
| O19 | C09 | N10 | C08 | 178.5° | 179.9° |
| O19 | C09 | C08 | C07 | 4.0° | 0.1° |
| O19 | C09 | C08 | C20 | 174.9° | 179.5° |
| O19 | C09 | N10 | H21 | 178.9° | 180.0° |
| C12 | C11 | N10 | H7 | 120.8° | 120.1° |
| C12 | C11 | N10 | H8 | 120.7° | 120.0° |
| C12 | C11 | N10 | C09 | 84.7° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | N14 | 168.6° | 180.0° |
| C12 | C11 | H7 | H8 | 117.7° | 120.0° |
| C11 | C12 | C13 | H10 | 11.4° | 0.0° |
| C12 | C11 | N10 | H21 | 95.3° | 0.1° |
| C11 | N10 | C09 | H21 | 180.0° | 179.9° |
| C11 | N10 | C09 | C08 | 179.6° | 180.0° |
| N10 | C11 | C12 | C13 | 77.8° | 125.0° |
| N10 | C11 | H7 | H8 | 117.6° | 120.0° |
| N10 | C11 | C12 | H9 | 102.2° | 55.1° |
| N10 | C09 | C08 | C07 | 177.5° | 180.0° |
| N10 | C09 | C08 | C20 | 3.6° | 0.4° |
| C09 | N10 | C11 | H7 | 36.0° | 59.9° |
| C09 | N10 | C11 | H8 | 154.5° | 60.0° |
| C09 | C08 | C07 | C20 | 178.8° | 179.6° |
| C09 | C08 | C07 | C03 | 179.3° | 180.0° |
| C09 | C08 | C20 | C21 | 179.0° | 179.9° |
| C09 | C08 | C20 | H1 | 1.0° | 0.2° |
| C09 | C08 | C07 | H6 | 0.7° | 0.4° |
| C08 | C09 | N10 | H21 | 0.4° | 0.1° |
| C12 | C13 | N14 | C17 | 62.3° | 180.0° |
| C12 | C13 | N14 | H10 | 180.0° | 180.0° |
| C12 | C13 | N14 | C15 | 173.4° | 0.0° |
| C13 | C12 | C11 | H7 | 161.5° | 114.9° |
| C13 | C12 | C11 | H8 | 43.0° | 5.0° |
| C08 | C07 | C03 | H6 | 180.0° | 179.6° |
| C08 | C07 | C03 | N04 | 178.3° | 179.8° |
| C08 | C07 | C03 | C02 | 0.3° | 0.2° |
| C07 | C08 | C20 | C21 | 0.1° | 0.5° |
| C07 | C08 | C20 | H1 | 179.9° | 179.7° |
| C03 | C07 | C08 | C20 | 0.4° | 0.5° |
| C07 | C03 | N04 | O05 | 18.0° | 151.6° |
| C07 | C03 | N04 | C02 | 178.5° | 180.0° |
| C07 | C03 | N04 | O06 | 164.0° | 28.4° |
| C07 | C03 | C02 | C21 | 0.1° | 0.0° |
| C07 | C03 | C02 | C01 | 179.7° | 180.0° |
| C08 | C20 | C21 | H1 | 180.0° | 179.8° |
| C08 | C20 | C21 | C02 | 0.3° | 0.3° |
| C08 | C20 | C21 | H2 | 179.7° | 179.7° |
| C20 | C08 | C07 | H6 | 179.6° | 180.0° |
| O05 | N04 | C03 | O06 | 178.0° | 180.0° |
| O05 | N04 | C03 | C02 | 160.5° | 28.5° |
| O05 | N04 | O06 | H22 | 0.0° | 0.0° |
| C18 | C17 | N14 | H16 | 121.1° | 120.0° |
| C18 | C17 | N14 | H17 | 121.1° | 120.1° |
| C18 | C17 | N14 | C13 | 177.4° | 90.0° |
| C18 | C17 | N14 | C15 | 50.6° | 90.0° |
| C18 | C17 | H16 | H17 | 116.7° | 120.1° |
| C17 | C18 | H18 | H19 | 120.0° | 120.0° |
| C17 | C18 | H18 | H20 | 120.0° | 120.0° |
| C17 | C18 | H19 | H20 | 120.0° | 120.0° |
| C17 | N14 | C13 | C15 | 124.3° | 180.0° |
| C17 | N14 | C15 | C16 | 175.4° | 90.0° |
| C17 | N14 | C13 | H10 | 117.7° | 0.0° |
| C17 | N14 | C15 | H11 | 54.2° | 150.0° |
| C17 | N14 | C15 | H12 | 63.4° | 30.0° |
| N14 | C17 | H16 | H17 | 116.6° | 120.0° |
| N14 | C17 | C18 | H18 | 180.0° | 60.0° |
| N14 | C17 | C18 | H19 | 60.0° | 60.0° |
| N14 | C17 | C18 | H20 | 60.0° | 180.0° |
| C13 | N14 | C15 | C16 | 50.7° | 90.0° |
| N14 | C13 | C12 | H9 | 11.4° | 0.0° |
| C13 | N14 | C15 | H11 | 70.5° | 30.0° |
| C13 | N14 | C15 | H12 | 171.9° | 150.0° |
| C13 | N14 | C17 | H16 | 61.5° | 30.0° |
| C13 | N14 | C17 | H17 | 56.3° | 150.0° |
| N04 | C03 | C02 | C21 | 178.6° | 180.0° |
| N04 | C03 | C02 | C01 | 1.3° | 0.1° |
| N04 | C03 | C07 | H6 | 1.7° | 0.2° |
| C03 | N04 | O06 | H22 | 178.0° | 180.0° |
| O06 | N04 | C03 | C02 | 17.5° | 151.5° |
| C03 | C02 | C21 | C20 | 0.4° | 0.1° |
| C03 | C02 | C21 | C01 | 179.9° | 179.9° |
| C03 | C02 | C21 | H2 | 179.6° | 180.0° |
| C03 | C02 | C01 | H3 | 90.1° | 84.3° |
| C03 | C02 | C01 | H4 | 149.9° | 35.7° |
| C03 | C02 | C01 | H5 | 29.9° | 155.8° |
| C02 | C03 | C07 | H6 | 179.7° | 179.8° |
| C20 | C21 | C02 | H2 | 180.0° | 180.0° |
| C20 | C21 | C02 | C01 | 179.5° | 180.0° |
| N14 | C15 | C16 | H11 | 121.2° | 120.0° |
| N14 | C15 | C16 | H12 | 121.2° | 120.0° |
| C15 | N14 | C13 | H10 | 6.6° | 180.0° |
| N14 | C15 | H11 | H12 | 116.2° | 120.0° |
| N14 | C15 | C16 | H13 | 180.0° | 60.0° |
| N14 | C15 | C16 | H14 | 60.0° | 60.0° |
| N14 | C15 | C16 | H15 | 60.0° | 180.0° |
| C15 | N14 | C17 | H16 | 171.7° | 150.0° |
| C15 | N14 | C17 | H17 | 70.4° | 30.1° |
| C02 | C21 | C20 | H1 | 179.7° | 179.9° |
| C21 | C02 | C01 | H3 | 90.1° | 95.7° |
| C21 | C02 | C01 | H4 | 30.0° | 144.4° |
| C21 | C02 | C01 | H5 | 149.9° | 24.3° |
| C01 | C02 | C21 | H2 | 0.5° | 0.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C16 | C15 | H11 | H12 | 116.2° | 120.0° |
| C15 | C16 | H13 | H14 | 120.0° | 120.0° |
| C15 | C16 | H13 | H15 | 120.0° | 120.0° |
| C15 | C16 | H14 | H15 | 120.0° | 120.0° |
| H1 | C20 | C21 | H2 | 0.3° | 0.0° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H7 | C11 | C12 | H9 | 18.5° | 65.0° |
| H7 | C11 | N10 | H21 | 144.0° | 120.0° |
| H8 | C11 | C12 | H9 | 137.0° | 175.0° |
| H8 | C11 | N10 | H21 | 25.5° | 120.0° |
| H9 | C12 | C13 | H10 | 168.6° | 180.0° |
| H11 | C15 | C16 | H13 | 58.8° | 60.0° |
| H11 | C15 | C16 | H14 | 178.8° | 180.0° |
| H11 | C15 | C16 | H15 | 61.2° | 60.0° |
| H12 | C15 | C16 | H13 | 58.8° | 180.0° |
| H12 | C15 | C16 | H14 | 61.2° | 60.0° |
| H12 | C15 | C16 | H15 | 178.8° | 60.0° |
| H13 | C16 | H14 | H15 | 120.0° | 120.1° |
| H16 | C17 | C18 | H18 | 58.9° | 60.0° |
| H16 | C17 | C18 | H19 | 61.1° | 180.0° |
| H16 | C17 | C18 | H20 | 178.9° | 60.1° |
| H17 | C17 | C18 | H18 | 59.0° | 180.0° |
| H17 | C17 | C18 | H19 | 179.0° | 60.0° |
| H17 | C17 | C18 | H20 | 61.0° | 60.0° |
| H18 | C18 | H19 | H20 | 120.0° | 120.0° |
