OUP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C21 | sing | 1.54Å | 1.52Å | |
| C24 | C23 | sing | 1.54Å | 1.52Å | |
| C21 | C22 | sing | 1.54Å | 1.52Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C23 | C22 | sing | 1.54Å | 1.52Å | |
| C20 | O19 | sing | 1.43Å | 1.43Å | |
| O19 | C14 | sing | 1.36Å | 1.37Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C08 | sing | 1.48Å | 1.50Å | |
| C17 | N18 | sing | 1.47Å | 1.48Å | |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| N01 | C10 | doub | 1.34Å | 1.34Å | Aromatic |
| N01 | C02 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C05 | sing | 1.42Å | 1.39Å | Aromatic |
| N02 | C02 | sing | 1.39Å | 1.36Å | |
| C02 | C03 | doub | 1.40Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.36Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.41Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.36Å | 1.40Å | Aromatic |
| C04 | C4A | sing | 1.51Å | 1.51Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C4A | H19 | sing | 1.09Å | 1.10Å | |
| C4A | H20 | sing | 1.09Å | 1.10Å | |
| C4A | H21 | sing | 1.09Å | 1.10Å | |
| N02 | H22 | sing | 0.97Å | 1.00Å | |
| N02 | H23 | sing | 0.97Å | 1.00Å | |
| N18 | H24 | sing | 1.01Å | 1.00Å | |
| N18 | H25 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C24 | C23 | 90.4° | 87.1° |
| C24 | C21 | C22 | 89.7° | 87.1° |
| C24 | C21 | C20 | 109.8° | 113.6° |
| C24 | C21 | H12 | 114.6° | 113.7° |
| C21 | C24 | H17 | 114.0° | 113.7° |
| C21 | C24 | H18 | 114.0° | 113.6° |
| C24 | C23 | C22 | 89.5° | 87.1° |
| C24 | C23 | H15 | 114.2° | 113.6° |
| C24 | C23 | H16 | 114.2° | 113.7° |
| C23 | C24 | H17 | 114.0° | 113.6° |
| C23 | C24 | H18 | 114.0° | 113.6° |
| C22 | C21 | C20 | 111.0° | 113.6° |
| C21 | C22 | C23 | 90.4° | 87.1° |
| C22 | C21 | H12 | 114.6° | 113.7° |
| C21 | C22 | H13 | 114.0° | 113.6° |
| C21 | C22 | H14 | 114.0° | 113.6° |
| C21 | C20 | O19 | 112.2° | 109.5° |
| C21 | C20 | H10 | 108.8° | 109.4° |
| C21 | C20 | H11 | 108.8° | 109.5° |
| C20 | C21 | H12 | 114.6° | 112.8° |
| C23 | C22 | H13 | 114.0° | 113.6° |
| C23 | C22 | H14 | 114.0° | 113.7° |
| C22 | C23 | H15 | 114.2° | 113.6° |
| C22 | C23 | H16 | 114.2° | 113.7° |
| C20 | O19 | C14 | 117.3° | 117.0° |
| O19 | C20 | H10 | 108.8° | 109.4° |
| O19 | C20 | H11 | 108.8° | 109.5° |
| O19 | C14 | C13 | 119.3° | 119.9° |
| O19 | C14 | C15 | 121.1° | 120.0° |
| C14 | C13 | C12 | 120.4° | 120.1° |
| C13 | C14 | C15 | 119.6° | 120.1° |
| C14 | C13 | H6 | 119.8° | 120.0° |
| C13 | C12 | C11 | 120.6° | 119.9° |
| C13 | C12 | H5 | 119.7° | 120.0° |
| C12 | C13 | H6 | 119.8° | 119.9° |
| C14 | C15 | C17 | 119.9° | 120.0° |
| C14 | C15 | C16 | 119.9° | 120.1° |
| C12 | C11 | C16 | 118.6° | 119.8° |
| C12 | C11 | C08 | 120.8° | 120.1° |
| C11 | C12 | H5 | 119.7° | 120.1° |
| C17 | C15 | C16 | 120.2° | 119.9° |
| C15 | C17 | N18 | 109.4° | 109.4° |
| C15 | C17 | H8 | 109.5° | 109.5° |
| C15 | C17 | H9 | 109.5° | 109.5° |
| C15 | C16 | C11 | 120.9° | 119.9° |
| C15 | C16 | H7 | 119.6° | 120.1° |
| C16 | C11 | C08 | 120.5° | 120.1° |
| C11 | C16 | H7 | 119.6° | 120.0° |
| C11 | C08 | C09 | 120.6° | 119.7° |
| C11 | C08 | C07 | 120.0° | 119.7° |
| N18 | C17 | H8 | 109.5° | 109.5° |
| N18 | C17 | H9 | 109.5° | 109.4° |
| C17 | N18 | H24 | 109.5° | 110.9° |
| C17 | N18 | H25 | 109.5° | 111.0° |
| C08 | C09 | C10 | 119.8° | 119.6° |
| C09 | C08 | C07 | 119.3° | 120.6° |
| C08 | C09 | H4 | 120.1° | 120.2° |
| C09 | C10 | N01 | 120.2° | 120.9° |
| C09 | C10 | C05 | 120.7° | 119.2° |
| C10 | C09 | H4 | 120.1° | 120.2° |
| C08 | C07 | C06 | 120.7° | 120.7° |
| C08 | C07 | H3 | 119.7° | 119.7° |
| C10 | N01 | C02 | 122.7° | 121.3° |
| N01 | C10 | C05 | 119.2° | 119.9° |
| N01 | C02 | N02 | 117.3° | 119.2° |
| N01 | C02 | C03 | 119.9° | 121.5° |
| C10 | C05 | C06 | 119.5° | 119.9° |
| C10 | C05 | C04 | 120.3° | 119.1° |
| N02 | C02 | C03 | 122.8° | 119.2° |
| C02 | N02 | H22 | 109.5° | 120.0° |
| C02 | N02 | H23 | 109.5° | 120.0° |
| C02 | C03 | C04 | 118.3° | 119.9° |
| C02 | C03 | H1 | 120.9° | 120.0° |
| C07 | C06 | C05 | 120.1° | 119.9° |
| C07 | C06 | H2 | 119.9° | 120.0° |
| C06 | C07 | H3 | 119.7° | 119.6° |
| C06 | C05 | C04 | 120.2° | 121.0° |
| C05 | C06 | H2 | 120.0° | 120.0° |
| C05 | C04 | C03 | 119.6° | 118.4° |
| C05 | C04 | C4A | 118.3° | 120.8° |
| C03 | C04 | C4A | 122.1° | 120.8° |
| C04 | C03 | H1 | 120.9° | 120.1° |
| C04 | C4A | H19 | 109.5° | 109.5° |
| C04 | C4A | H20 | 109.5° | 109.5° |
| C04 | C4A | H21 | 109.4° | 109.4° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.4° | 109.4° |
| H13 | C22 | H14 | 109.5° | 112.8° |
| H15 | C23 | H16 | 109.5° | 112.8° |
| H17 | C24 | H18 | 109.5° | 112.9° |
| H19 | C4A | H20 | 109.5° | 109.5° |
| H19 | C4A | H21 | 109.5° | 109.5° |
| H20 | C4A | H21 | 109.5° | 109.5° |
| H22 | N02 | H23 | 109.5° | 120.0° |
| H24 | N18 | H25 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C24 | C23 | H17 | 116.6° | 114.6° |
| C21 | C24 | C23 | H18 | 116.6° | 114.6° |
| C24 | C21 | C22 | C20 | 111.1° | 114.5° |
| C24 | C21 | C22 | H12 | 117.1° | 114.7° |
| C24 | C21 | C20 | H12 | 130.6° | 131.3° |
| C21 | C24 | C23 | C22 | 1.8° | 25.4° |
| C24 | C21 | C20 | O19 | 162.2° | 87.5° |
| C24 | C21 | C20 | H10 | 41.8° | 32.5° |
| C24 | C21 | C20 | H11 | 77.3° | 152.5° |
| C24 | C21 | C22 | H13 | 114.8° | 140.0° |
| C24 | C21 | C22 | H14 | 118.4° | 89.2° |
| C21 | C24 | C23 | H15 | 114.6° | 89.1° |
| C21 | C24 | C23 | H16 | 118.3° | 140.1° |
| C21 | C24 | H17 | H18 | 129.0° | 131.3° |
| C23 | C24 | C21 | C20 | 110.5° | 140.0° |
| C24 | C23 | C22 | H15 | 116.5° | 114.5° |
| C24 | C23 | C22 | H16 | 116.5° | 114.7° |
| C23 | C24 | C21 | H12 | 118.9° | 89.2° |
| C24 | C23 | C22 | H13 | 114.8° | 140.0° |
| C24 | C23 | C22 | H14 | 118.4° | 89.2° |
| C24 | C23 | H15 | H16 | 129.5° | 131.3° |
| C23 | C24 | H17 | H18 | 129.0° | 131.2° |
| C22 | C21 | C20 | H12 | 131.8° | 131.2° |
| C21 | C22 | C23 | H13 | 116.6° | 114.5° |
| C21 | C22 | C23 | H14 | 116.6° | 114.6° |
| C22 | C21 | C20 | O19 | 100.2° | 175.1° |
| C22 | C21 | C20 | H10 | 139.4° | 65.0° |
| C22 | C21 | C20 | H11 | 20.2° | 55.0° |
| C21 | C22 | H13 | H14 | 129.1° | 131.2° |
| C21 | C22 | C23 | H15 | 114.7° | 89.1° |
| C21 | C22 | C23 | H16 | 118.3° | 140.1° |
| C22 | C21 | C24 | H17 | 118.5° | 89.1° |
| C22 | C21 | C24 | H18 | 114.8° | 140.0° |
| C20 | C21 | C22 | C23 | 109.3° | 140.0° |
| C21 | C20 | O19 | H10 | 120.4° | 120.0° |
| C21 | C20 | O19 | H11 | 120.4° | 120.1° |
| C21 | C20 | O19 | C14 | 163.8° | 180.0° |
| C21 | C20 | H10 | H11 | 118.8° | 120.0° |
| C20 | C21 | C22 | H13 | 134.0° | 105.5° |
| C20 | C21 | C22 | H14 | 7.3° | 25.3° |
| C20 | C21 | C24 | H17 | 6.2° | 25.5° |
| C20 | C21 | C24 | H18 | 132.9° | 105.5° |
| C23 | C22 | C21 | H12 | 118.9° | 89.2° |
| C23 | C22 | H13 | H14 | 129.0° | 131.3° |
| C22 | C23 | H15 | H16 | 129.5° | 131.2° |
| C22 | C23 | C24 | H17 | 118.4° | 89.2° |
| C22 | C23 | C24 | H18 | 114.8° | 140.0° |
| C20 | O19 | C14 | C13 | 52.6° | 0.0° |
| C20 | O19 | C14 | C15 | 126.8° | 179.9° |
| O19 | C20 | H10 | H11 | 118.7° | 120.0° |
| O19 | C20 | C21 | H12 | 31.6° | 43.8° |
| O19 | C14 | C13 | C15 | 179.4° | 179.9° |
| O19 | C14 | C13 | C12 | 179.4° | 180.0° |
| O19 | C14 | C15 | C17 | 0.1° | 0.0° |
| O19 | C14 | C15 | C16 | 179.3° | 180.0° |
| O19 | C14 | C13 | H6 | 0.7° | 0.1° |
| C14 | O19 | C20 | H10 | 43.4° | 60.0° |
| C14 | O19 | C20 | H11 | 75.8° | 59.9° |
| C14 | C13 | C12 | H6 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 1.7° | 0.1° |
| C13 | C14 | C15 | C17 | 179.3° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C12 | H5 | 178.3° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C12 | C11 | H5 | 180.0° | 179.9° |
| C13 | C12 | C11 | C16 | 3.2° | 0.1° |
| C13 | C12 | C11 | C08 | 178.2° | 179.8° |
| C14 | C15 | C17 | C16 | 179.3° | 180.0° |
| C14 | C15 | C16 | C11 | 1.7° | 0.0° |
| C14 | C15 | C17 | N18 | 104.9° | 80.0° |
| C15 | C14 | C13 | H6 | 179.9° | 180.0° |
| C14 | C15 | C16 | H7 | 178.3° | 179.7° |
| C14 | C15 | C17 | H8 | 15.1° | 160.0° |
| C14 | C15 | C17 | H9 | 135.1° | 40.0° |
| C12 | C11 | C16 | C15 | 3.3° | 0.0° |
| C12 | C11 | C16 | C08 | 174.9° | 179.7° |
| C12 | C11 | C08 | C09 | 6.5° | 0.3° |
| C12 | C11 | C08 | C07 | 177.1° | 179.7° |
| C11 | C12 | C13 | H6 | 178.3° | 180.0° |
| C12 | C11 | C16 | H7 | 176.7° | 179.7° |
| C17 | C15 | C16 | C11 | 179.1° | 180.0° |
| C15 | C17 | N18 | H8 | 120.0° | 120.0° |
| C15 | C17 | N18 | H9 | 120.0° | 119.9° |
| C17 | C15 | C16 | H7 | 1.0° | 0.3° |
| C15 | C17 | H8 | H9 | 120.0° | 120.0° |
| C15 | C17 | N18 | H24 | 180.0° | 180.0° |
| C15 | C17 | N18 | H25 | 60.0° | 56.0° |
| C15 | C16 | C11 | H7 | 180.0° | 179.7° |
| C15 | C16 | C11 | C08 | 178.2° | 179.7° |
| C16 | C15 | C17 | N18 | 74.3° | 100.0° |
| C16 | C15 | C17 | H8 | 165.6° | 20.0° |
| C16 | C15 | C17 | H9 | 45.6° | 140.0° |
| C16 | C11 | C08 | C09 | 168.3° | 180.0° |
| C16 | C11 | C08 | C07 | 8.1° | 0.0° |
| C16 | C11 | C12 | H5 | 176.8° | 180.0° |
| C11 | C08 | C09 | C07 | 176.4° | 180.0° |
| C11 | C08 | C09 | C10 | 177.7° | 180.0° |
| C11 | C08 | C07 | C06 | 177.2° | 180.0° |
| C11 | C08 | C07 | H3 | 2.8° | 0.0° |
| C11 | C08 | C09 | H4 | 2.4° | 0.0° |
| C08 | C11 | C12 | H5 | 1.9° | 0.3° |
| C08 | C11 | C16 | H7 | 1.8° | 0.0° |
| N18 | C17 | H8 | H9 | 120.0° | 120.0° |
| C17 | N18 | H24 | H25 | 120.0° | 123.9° |
| C08 | C09 | C10 | H4 | 180.0° | 180.0° |
| C08 | C09 | C10 | N01 | 179.5° | 180.0° |
| C08 | C09 | C10 | C05 | 1.0° | 0.0° |
| C09 | C08 | C07 | C06 | 0.8° | 0.0° |
| C09 | C08 | C07 | H3 | 179.2° | 180.0° |
| C10 | C09 | C08 | C07 | 1.3° | 0.0° |
| C09 | C10 | N01 | C05 | 179.5° | 180.0° |
| C09 | C10 | N01 | C02 | 179.0° | 180.0° |
| C09 | C10 | C05 | C06 | 0.3° | 0.1° |
| C09 | C10 | C05 | C04 | 179.8° | 180.0° |
| C08 | C07 | C06 | H3 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.0° | 0.0° |
| C08 | C07 | C06 | H2 | 180.0° | 180.0° |
| C07 | C08 | C09 | H4 | 178.8° | 179.9° |
| C10 | N01 | C02 | N02 | 179.9° | 179.7° |
| C10 | N01 | C02 | C03 | 2.4° | 0.1° |
| N01 | C10 | C05 | C06 | 179.8° | 180.0° |
| N01 | C10 | C05 | C04 | 0.3° | 0.0° |
| N01 | C10 | C09 | H4 | 0.5° | 0.0° |
| C02 | N01 | C10 | C05 | 1.5° | 0.0° |
| N01 | C02 | N02 | C03 | 177.6° | 179.8° |
| N01 | C02 | C03 | C04 | 2.2° | 0.1° |
| N01 | C02 | C03 | H1 | 177.8° | 179.9° |
| N01 | C02 | N02 | H22 | 0.0° | 179.8° |
| N01 | C02 | N02 | H23 | 120.0° | 0.2° |
| C10 | C05 | C06 | C07 | 0.2° | 0.0° |
| C10 | C05 | C06 | C04 | 179.9° | 179.9° |
| C10 | C05 | C04 | C03 | 0.2° | 0.1° |
| C10 | C05 | C04 | C4A | 179.3° | 180.0° |
| C10 | C05 | C06 | H2 | 179.8° | 179.9° |
| C05 | C10 | C09 | H4 | 179.0° | 180.0° |
| N02 | C02 | C03 | C04 | 179.7° | 179.7° |
| N02 | C02 | C03 | H1 | 0.3° | 0.3° |
| C02 | N02 | H22 | H23 | 120.0° | 180.0° |
| C02 | C03 | C04 | C05 | 1.1° | 0.0° |
| C02 | C03 | C04 | H1 | 180.0° | 180.0° |
| C02 | C03 | C04 | C4A | 179.9° | 180.0° |
| C03 | C02 | N02 | H22 | 177.6° | 0.0° |
| C03 | C02 | N02 | H23 | 57.5° | 180.0° |
| C07 | C06 | C05 | H2 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 179.7° | 180.0° |
| C06 | C05 | C04 | C03 | 179.9° | 180.0° |
| C06 | C05 | C04 | C4A | 0.9° | 0.0° |
| C05 | C06 | C07 | H3 | 179.9° | 180.0° |
| C05 | C04 | C03 | C4A | 179.0° | 180.0° |
| C05 | C04 | C03 | H1 | 178.9° | 180.0° |
| C04 | C05 | C06 | H2 | 0.3° | 0.0° |
| C05 | C04 | C4A | H19 | 90.4° | 90.0° |
| C05 | C04 | C4A | H20 | 149.6° | 30.0° |
| C05 | C04 | C4A | H21 | 29.6° | 150.0° |
| C03 | C04 | C4A | H19 | 90.5° | 89.9° |
| C03 | C04 | C4A | H20 | 29.5° | 150.0° |
| C03 | C04 | C4A | H21 | 149.5° | 30.0° |
| C4A | C04 | C03 | H1 | 0.2° | 0.1° |
| C04 | C4A | H19 | H20 | 120.0° | 120.1° |
| C04 | C4A | H19 | H21 | 120.0° | 119.9° |
| C04 | C4A | H20 | H21 | 120.0° | 119.9° |
| H2 | C06 | C07 | H3 | 0.1° | 0.0° |
| H5 | C12 | C13 | H6 | 1.7° | 0.1° |
| H8 | C17 | N18 | H24 | 60.0° | 60.0° |
| H8 | C17 | N18 | H25 | 180.0° | 176.1° |
| H9 | C17 | N18 | H24 | 60.0° | 60.0° |
| H9 | C17 | N18 | H25 | 60.0° | 63.9° |
| H10 | C20 | C21 | H12 | 88.8° | 163.8° |
| H11 | C20 | C21 | H12 | 152.0° | 76.3° |
| H12 | C21 | C22 | H13 | 2.2° | 25.3° |
| H12 | C21 | C22 | H14 | 124.5° | 156.1° |
| H12 | C21 | C24 | H17 | 124.4° | 156.3° |
| H12 | C21 | C24 | H18 | 2.3° | 25.3° |
| H13 | C22 | C23 | H15 | 128.7° | 25.5° |
| H13 | C22 | C23 | H16 | 1.6° | 105.4° |
| H14 | C22 | C23 | H15 | 2.0° | 156.3° |
| H14 | C22 | C23 | H16 | 125.1° | 25.5° |
| H15 | C23 | C24 | H17 | 2.0° | 156.3° |
| H15 | C23 | C24 | H18 | 128.7° | 25.5° |
| H16 | C23 | C24 | H17 | 125.1° | 25.5° |
| H16 | C23 | C24 | H18 | 1.6° | 105.4° |
| H19 | C4A | H20 | H21 | 120.0° | 120.0° |
