93H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.33Å | Aromatic |
| C21 | C03 | sing | 1.39Å | 1.36Å | Aromatic |
| C20 | C06 | sing | 1.38Å | 1.33Å | Aromatic |
| O02 | C03 | sing | 1.36Å | 1.39Å | |
| O02 | C01 | sing | 1.43Å | 1.38Å | |
| C07 | C06 | sing | 1.51Å | 1.54Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | N09 | sing | 1.47Å | 1.48Å | |
| C04 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
| N09 | C10 | sing | 1.47Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C18 | C12 | doub | 1.38Å | 1.54Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.30Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.31Å | Aromatic |
| C17 | C15 | doub | 1.39Å | 1.50Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.44Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.24Å | Aromatic |
| C15 | O16 | sing | 1.36Å | 1.34Å | |
| C14 | O19 | sing | 1.36Å | 1.35Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N09 | H19 | sing | 1.01Å | 1.00Å | |
| O16 | H21 | sing | 0.97Å | 0.95Å | |
| O19 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C03 | 117.3° | 120.0° |
| C21 | C20 | C06 | 122.0° | 120.0° |
| C21 | C20 | H5 | 119.0° | 120.0° |
| C20 | C21 | H6 | 121.4° | 120.0° |
| C21 | C03 | O02 | 109.5° | 120.1° |
| C21 | C03 | C04 | 121.6° | 119.9° |
| C03 | C21 | H6 | 121.4° | 120.0° |
| C20 | C06 | C07 | 114.7° | 120.0° |
| C20 | C06 | C05 | 123.4° | 120.1° |
| C06 | C20 | H5 | 119.0° | 120.0° |
| C03 | O02 | C01 | 115.9° | 117.0° |
| O02 | C03 | C04 | 128.8° | 120.0° |
| O02 | C01 | H7 | 109.5° | 109.5° |
| O02 | C01 | H8 | 109.5° | 109.5° |
| O02 | C01 | H9 | 109.5° | 109.5° |
| C06 | C07 | C08 | 105.2° | 109.5° |
| C07 | C06 | C05 | 121.6° | 119.9° |
| C06 | C07 | H12 | 110.5° | 109.5° |
| C06 | C07 | H13 | 110.5° | 109.4° |
| C07 | C08 | N09 | 103.6° | 109.4° |
| C08 | C07 | H12 | 110.5° | 109.5° |
| C08 | C07 | H13 | 110.5° | 109.4° |
| C07 | C08 | H14 | 110.9° | 109.5° |
| C07 | C08 | H15 | 110.9° | 109.4° |
| C03 | C04 | C05 | 120.8° | 119.9° |
| C03 | C04 | H10 | 119.6° | 120.1° |
| C06 | C05 | C04 | 114.3° | 120.0° |
| C06 | C05 | H11 | 122.8° | 120.0° |
| C08 | N09 | C10 | 105.1° | 111.0° |
| N09 | C08 | H14 | 110.9° | 109.5° |
| N09 | C08 | H15 | 110.9° | 109.5° |
| C08 | N09 | H19 | 110.5° | 111.1° |
| C05 | C04 | H10 | 119.6° | 120.0° |
| C04 | C05 | H11 | 122.8° | 120.0° |
| N09 | C10 | C11 | 109.5° | 109.5° |
| N09 | C10 | H1 | 109.5° | 109.5° |
| N09 | C10 | H2 | 109.4° | 109.4° |
| C10 | N09 | H19 | 110.5° | 110.9° |
| C10 | C11 | C12 | 107.3° | 109.5° |
| C11 | C10 | H1 | 109.5° | 109.5° |
| C11 | C10 | H2 | 109.5° | 109.5° |
| C10 | C11 | H16 | 110.0° | 109.5° |
| C10 | C11 | H17 | 110.0° | 109.5° |
| C11 | C12 | C18 | 129.1° | 119.9° |
| C11 | C12 | C13 | 112.5° | 119.9° |
| C12 | C11 | H16 | 110.0° | 109.5° |
| C12 | C11 | H17 | 110.0° | 109.5° |
| C12 | C18 | C17 | 119.0° | 120.2° |
| C18 | C12 | C13 | 118.1° | 120.1° |
| C12 | C18 | H18 | 120.5° | 119.9° |
| C18 | C17 | C15 | 118.7° | 120.0° |
| C18 | C17 | H4 | 120.7° | 120.0° |
| C17 | C18 | H18 | 120.5° | 119.9° |
| C12 | C13 | C14 | 120.4° | 120.0° |
| C12 | C13 | H3 | 119.8° | 120.0° |
| C17 | C15 | C14 | 121.4° | 119.8° |
| C17 | C15 | O16 | 119.2° | 120.0° |
| C15 | C17 | H4 | 120.6° | 120.0° |
| C13 | C14 | C15 | 122.1° | 119.9° |
| C13 | C14 | O19 | 113.0° | 120.0° |
| C14 | C13 | H3 | 119.8° | 120.0° |
| C14 | C15 | O16 | 119.0° | 120.1° |
| C15 | C14 | O19 | 124.9° | 120.1° |
| C15 | O16 | H21 | 109.5° | 114.0° |
| C14 | O19 | H22 | 109.5° | 114.0° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.4° |
| H12 | C07 | H13 | 109.5° | 109.5° |
| H14 | C08 | H15 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C03 | H6 | 180.0° | 180.0° |
| C21 | C20 | C06 | H5 | 180.0° | 179.7° |
| C20 | C21 | C03 | O02 | 178.7° | 179.9° |
| C21 | C20 | C06 | C07 | 177.0° | 179.8° |
| C20 | C21 | C03 | C04 | 5.3° | 0.0° |
| C21 | C20 | C06 | C05 | 9.1° | 0.1° |
| C03 | C21 | C20 | C06 | 8.6° | 0.0° |
| C21 | C03 | O02 | C04 | 175.6° | 180.0° |
| C21 | C03 | O02 | C01 | 170.5° | 180.0° |
| C21 | C03 | C04 | C05 | 2.1° | 0.1° |
| C03 | C21 | C20 | H5 | 171.4° | 179.7° |
| C21 | C03 | C04 | H10 | 177.9° | 180.0° |
| C20 | C06 | C07 | C05 | 174.0° | 179.8° |
| C20 | C06 | C07 | C08 | 78.1° | 89.9° |
| C20 | C06 | C05 | C04 | 5.3° | 0.1° |
| C06 | C20 | C21 | H6 | 171.3° | 180.0° |
| C20 | C06 | C05 | H11 | 174.8° | 180.0° |
| C20 | C06 | C07 | H12 | 41.2° | 150.0° |
| C20 | C06 | C07 | H13 | 162.5° | 30.0° |
| O02 | C03 | C04 | C05 | 177.3° | 179.9° |
| O02 | C03 | C21 | H6 | 1.3° | 0.0° |
| C03 | O02 | C01 | H7 | 180.0° | 60.0° |
| C03 | O02 | C01 | H8 | 60.0° | 179.9° |
| C03 | O02 | C01 | H9 | 60.0° | 60.0° |
| O02 | C03 | C04 | H10 | 2.7° | 0.0° |
| C01 | O02 | C03 | C04 | 13.9° | 0.0° |
| O02 | C01 | H7 | H8 | 120.0° | 120.1° |
| O02 | C01 | H7 | H9 | 120.0° | 120.0° |
| O02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C06 | C07 | C08 | H12 | 119.3° | 120.1° |
| C06 | C07 | C08 | H13 | 119.3° | 119.9° |
| C06 | C07 | C08 | N09 | 68.3° | 180.0° |
| C07 | C06 | C05 | C04 | 178.8° | 179.7° |
| C07 | C06 | C20 | H5 | 3.0° | 0.1° |
| C07 | C06 | C05 | H11 | 1.2° | 0.1° |
| C06 | C07 | H12 | H13 | 121.9° | 119.9° |
| C06 | C07 | C08 | H14 | 50.8° | 59.9° |
| C06 | C07 | C08 | H15 | 172.7° | 60.1° |
| C08 | C07 | C06 | C05 | 95.9° | 90.3° |
| C07 | C08 | N09 | H14 | 119.0° | 120.0° |
| C07 | C08 | N09 | H15 | 119.1° | 119.9° |
| C07 | C08 | N09 | C10 | 78.9° | 179.9° |
| C08 | C07 | H12 | H13 | 122.0° | 120.0° |
| C07 | C08 | H14 | H15 | 122.7° | 120.0° |
| C07 | C08 | N09 | H19 | 40.4° | 56.0° |
| C03 | C04 | C05 | C06 | 1.9° | 0.1° |
| C03 | C04 | C05 | H10 | 180.0° | 179.9° |
| C04 | C03 | C21 | H6 | 174.7° | 180.0° |
| C03 | C04 | C05 | H11 | 178.2° | 180.0° |
| C06 | C05 | C04 | H11 | 180.0° | 179.9° |
| C05 | C06 | C20 | H5 | 171.0° | 179.7° |
| C06 | C05 | C04 | H10 | 178.2° | 180.0° |
| C05 | C06 | C07 | H12 | 144.7° | 29.8° |
| C05 | C06 | C07 | H13 | 23.4° | 149.8° |
| C08 | N09 | C10 | H19 | 119.3° | 124.0° |
| C08 | N09 | C10 | C11 | 170.9° | 180.0° |
| C08 | N09 | C10 | H1 | 69.1° | 60.0° |
| C08 | N09 | C10 | H2 | 50.9° | 60.0° |
| N09 | C08 | C07 | H12 | 172.4° | 60.0° |
| N09 | C08 | C07 | H13 | 51.0° | 60.0° |
| N09 | C08 | H14 | H15 | 122.7° | 120.0° |
| N09 | C10 | C11 | H1 | 120.0° | 120.0° |
| N09 | C10 | C11 | H2 | 120.0° | 120.0° |
| N09 | C10 | C11 | C12 | 19.9° | 180.0° |
| N09 | C10 | H1 | H2 | 120.0° | 119.9° |
| C10 | N09 | C08 | H14 | 162.1° | 60.0° |
| C10 | N09 | C08 | H15 | 40.2° | 60.0° |
| N09 | C10 | C11 | H16 | 139.6° | 60.0° |
| N09 | C10 | C11 | H17 | 99.8° | 59.9° |
| C10 | C11 | C12 | H16 | 119.7° | 120.0° |
| C10 | C11 | C12 | H17 | 119.7° | 120.0° |
| C10 | C11 | C12 | C18 | 6.1° | 90.0° |
| C10 | C11 | C12 | C13 | 179.2° | 90.0° |
| C11 | C10 | H1 | H2 | 120.0° | 120.0° |
| C10 | C11 | H16 | H17 | 121.0° | 120.0° |
| C11 | C10 | N09 | H19 | 51.6° | 56.1° |
| C11 | C12 | C18 | C13 | 172.8° | 180.0° |
| C11 | C12 | C18 | C17 | 177.9° | 180.0° |
| C11 | C12 | C13 | C14 | 179.3° | 180.0° |
| C12 | C11 | C10 | H1 | 100.1° | 60.0° |
| C12 | C11 | C10 | H2 | 139.9° | 60.0° |
| C11 | C12 | C13 | H3 | 0.7° | 0.2° |
| C12 | C11 | H16 | H17 | 121.0° | 120.0° |
| C11 | C12 | C18 | H18 | 2.1° | 0.0° |
| C12 | C18 | C17 | H18 | 180.0° | 180.0° |
| C12 | C18 | C17 | C15 | 0.1° | 0.2° |
| C18 | C12 | C13 | C14 | 6.7° | 0.0° |
| C18 | C12 | C13 | H3 | 173.3° | 179.7° |
| C12 | C18 | C17 | H4 | 179.9° | 179.8° |
| C18 | C12 | C11 | H16 | 125.7° | 150.0° |
| C18 | C12 | C11 | H17 | 113.6° | 30.0° |
| C17 | C18 | C12 | C13 | 5.0° | 0.0° |
| C18 | C17 | C15 | H4 | 180.0° | 179.6° |
| C18 | C17 | C15 | C14 | 3.3° | 0.5° |
| C18 | C17 | C15 | O16 | 175.2° | 180.0° |
| C12 | C13 | C14 | H3 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 3.5° | 0.2° |
| C12 | C13 | C14 | O19 | 176.9° | 179.8° |
| C13 | C12 | C11 | H16 | 61.1° | 30.0° |
| C13 | C12 | C11 | H17 | 59.6° | 150.0° |
| C13 | C12 | C18 | H18 | 174.9° | 180.0° |
| C17 | C15 | C14 | C13 | 1.8° | 0.5° |
| C17 | C15 | C14 | O16 | 171.9° | 179.5° |
| C17 | C15 | C14 | O19 | 177.7° | 179.5° |
| C15 | C17 | C18 | H18 | 179.9° | 179.8° |
| C17 | C15 | O16 | H21 | 180.0° | 90.5° |
| C13 | C14 | C15 | O19 | 179.5° | 180.0° |
| C13 | C14 | C15 | O16 | 173.7° | 180.0° |
| C13 | C14 | O19 | H22 | 180.0° | 90.0° |
| C15 | C14 | C13 | H3 | 176.5° | 180.0° |
| C14 | C15 | C17 | H4 | 176.7° | 180.0° |
| C14 | C15 | O16 | H21 | 7.9° | 90.0° |
| C15 | C14 | O19 | H22 | 0.5° | 90.0° |
| O16 | C15 | C14 | O19 | 5.8° | 0.0° |
| O16 | C15 | C17 | H4 | 4.8° | 0.4° |
| O19 | C14 | C13 | H3 | 3.1° | 0.0° |
| H1 | C10 | C11 | H16 | 19.5° | 60.0° |
| H1 | C10 | C11 | H17 | 140.2° | 180.0° |
| H1 | C10 | N09 | H19 | 171.6° | 64.0° |
| H2 | C10 | C11 | H16 | 100.5° | NaN° |
| H2 | C10 | C11 | H17 | 20.2° | 60.0° |
| H2 | C10 | N09 | H19 | 68.4° | 176.0° |
| H4 | C17 | C18 | H18 | 0.1° | 0.2° |
| H5 | C20 | C21 | H6 | 8.6° | 0.3° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H10 | C04 | C05 | H11 | 1.8° | 0.1° |
| H12 | C07 | C08 | H14 | 68.5° | 180.0° |
| H12 | C07 | C08 | H15 | 53.4° | 60.0° |
| H13 | C07 | C08 | H14 | 170.1° | 60.0° |
| H13 | C07 | C08 | H15 | 68.0° | 180.0° |
| H14 | C08 | N09 | H19 | 78.6° | 176.1° |
| H15 | C08 | N09 | H19 | 159.5° | 63.9° |
