64A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C16 | doub | 1.21Å | 1.20Å | |
| O23 | C22 | doub | 1.22Å | 1.18Å | |
| C16 | O17 | sing | 1.34Å | 1.20Å | |
| C16 | C12 | sing | 1.51Å | 1.46Å | |
| C20 | C10 | sing | 1.54Å | 1.50Å | |
| C20 | C7 | sing | 1.55Å | 1.50Å | |
| C22 | N21 | sing | 1.35Å | 1.33Å | |
| C22 | N6 | sing | 1.35Å | 1.33Å | |
| C10 | O11 | sing | 1.43Å | 1.34Å | |
| C10 | C9 | sing | 1.54Å | 1.51Å | |
| C7 | N6 | sing | 1.46Å | 1.49Å | |
| C7 | C8 | sing | 1.55Å | 1.54Å | |
| N21 | C2 | sing | 1.35Å | 1.34Å | |
| N6 | C5 | sing | 1.37Å | 1.35Å | |
| O11 | C12 | sing | 1.43Å | 1.38Å | |
| C12 | C13 | sing | 1.51Å | 1.46Å | |
| C9 | C8 | sing | 1.54Å | 1.50Å | |
| C2 | O1 | doub | 1.22Å | 1.34Å | |
| C2 | C3 | sing | 1.42Å | 1.38Å | |
| C5 | C3 | doub | 1.35Å | 1.39Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C13 | O15 | doub | 1.21Å | 1.21Å | |
| C13 | O14 | sing | 1.34Å | 1.20Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| N21 | H7 | sing | 0.97Å | 1.00Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| O17 | H15 | sing | 0.97Å | 0.95Å | |
| O14 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C16 | O17 | 119.8° | 120.0° |
| O18 | C16 | C12 | 119.9° | 120.0° |
| O23 | C22 | N21 | 119.2° | 119.5° |
| O23 | C22 | N6 | 119.8° | 119.5° |
| O17 | C16 | C12 | 120.3° | 120.0° |
| C16 | O17 | H15 | 109.5° | 117.0° |
| C16 | C12 | O11 | 113.5° | 109.4° |
| C16 | C12 | C13 | 109.4° | 109.5° |
| C16 | C12 | H5 | 107.1° | 109.5° |
| C10 | C20 | C7 | 107.6° | 104.2° |
| C20 | C10 | O11 | 111.9° | 110.0° |
| C20 | C10 | C9 | 107.3° | 106.6° |
| C20 | C10 | H6 | 108.3° | 110.0° |
| C10 | C20 | H9 | 110.0° | 110.5° |
| C10 | C20 | H10 | 109.9° | 110.5° |
| C20 | C7 | N6 | 110.1° | 110.8° |
| C20 | C7 | C8 | 105.6° | 102.8° |
| C20 | C7 | H8 | 108.0° | 110.8° |
| C7 | C20 | H9 | 109.9° | 110.4° |
| C7 | C20 | H10 | 110.0° | 110.5° |
| N21 | C22 | N6 | 121.0° | 120.9° |
| C22 | N21 | C2 | 121.4° | 120.3° |
| C22 | N21 | H7 | 119.3° | 119.8° |
| C22 | N6 | C7 | 118.9° | 119.7° |
| C22 | N6 | C5 | 120.5° | 120.6° |
| O11 | C10 | C9 | 110.3° | 110.1° |
| C10 | O11 | C12 | 127.4° | 114.0° |
| O11 | C10 | H6 | 110.7° | 110.0° |
| C10 | C9 | C8 | 107.8° | 106.6° |
| C9 | C10 | H6 | 108.2° | 110.1° |
| C10 | C9 | H11 | 109.9° | 110.0° |
| C10 | C9 | H12 | 109.9° | 110.0° |
| N6 | C7 | C8 | 117.1° | 110.8° |
| C7 | N6 | C5 | 120.6° | 119.7° |
| N6 | C7 | H8 | 108.2° | 110.7° |
| C7 | C8 | C9 | 105.3° | 104.2° |
| C8 | C7 | H8 | 107.5° | 110.7° |
| C7 | C8 | H13 | 110.5° | 110.4° |
| C7 | C8 | H14 | 110.5° | 110.5° |
| N21 | C2 | O1 | 120.3° | 120.3° |
| N21 | C2 | C3 | 119.5° | 119.4° |
| C2 | N21 | H7 | 119.3° | 119.9° |
| N6 | C5 | C3 | 119.8° | 119.7° |
| N6 | C5 | H4 | 120.1° | 120.1° |
| O11 | C12 | C13 | 111.4° | 109.5° |
| O11 | C12 | H5 | 108.1° | 109.5° |
| C12 | C13 | O15 | 120.7° | 120.0° |
| C12 | C13 | O14 | 119.5° | 120.0° |
| C13 | C12 | H5 | 107.1° | 109.5° |
| C8 | C9 | H11 | 109.9° | 110.1° |
| C8 | C9 | H12 | 109.9° | 110.1° |
| C9 | C8 | H13 | 110.5° | 110.5° |
| C9 | C8 | H14 | 110.5° | 110.5° |
| O1 | C2 | C3 | 120.2° | 120.3° |
| C2 | C3 | C5 | 117.9° | 119.2° |
| C2 | C3 | C4 | 120.3° | 120.4° |
| C5 | C3 | C4 | 121.8° | 120.4° |
| C3 | C5 | H4 | 120.1° | 120.2° |
| C3 | C4 | H1 | 109.5° | 109.4° |
| C3 | C4 | H2 | 109.5° | 109.4° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| O15 | C13 | O14 | 119.9° | 120.0° |
| C13 | O14 | H16 | 109.5° | 117.0° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H9 | C20 | H10 | 109.5° | 110.5° |
| H11 | C9 | H12 | 109.5° | 110.0° |
| H13 | C8 | H14 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C16 | O17 | C12 | 179.3° | 179.9° |
| O18 | C16 | C12 | O11 | 83.8° | 5.0° |
| O18 | C16 | C12 | C13 | 151.2° | 115.0° |
| O18 | C16 | C12 | H5 | 35.4° | 125.0° |
| O18 | C16 | O17 | H15 | 0.0° | 0.1° |
| O23 | C22 | N21 | N6 | 179.7° | 179.9° |
| O23 | C22 | N6 | C7 | 0.6° | 0.1° |
| O23 | C22 | N21 | C2 | 180.0° | 179.9° |
| O23 | C22 | N6 | C5 | 179.8° | 179.6° |
| O23 | C22 | N21 | H7 | 0.1° | 0.0° |
| O17 | C16 | C12 | O11 | 97.0° | 175.0° |
| O17 | C16 | C12 | C13 | 28.1° | 65.0° |
| O17 | C16 | C12 | H5 | 143.8° | 55.1° |
| C16 | C12 | O11 | C10 | 90.5° | 90.0° |
| C16 | C12 | O11 | C13 | 124.0° | 120.0° |
| C16 | C12 | O11 | H5 | 118.6° | 120.0° |
| C16 | C12 | C13 | H5 | 115.7° | 120.0° |
| C16 | C12 | C13 | O15 | 50.9° | 120.0° |
| C16 | C12 | C13 | O14 | 128.8° | 60.1° |
| C12 | C16 | O17 | H15 | 179.3° | 179.9° |
| C10 | C20 | C7 | H9 | 119.7° | 118.7° |
| C10 | C20 | C7 | H10 | 119.7° | 118.7° |
| C20 | C10 | O11 | C9 | 119.3° | 117.2° |
| C20 | C10 | O11 | H6 | 120.9° | 121.4° |
| C20 | C10 | C9 | H6 | 116.7° | 119.3° |
| C10 | C20 | C7 | N6 | 149.9° | 156.3° |
| C10 | C20 | C7 | C8 | 22.6° | 37.9° |
| C20 | C10 | O11 | C12 | 27.4° | 151.4° |
| C20 | C10 | C9 | C8 | 5.7° | 0.0° |
| C10 | C20 | C7 | H8 | 92.2° | 80.4° |
| C10 | C20 | H9 | H10 | 120.9° | 122.6° |
| C20 | C10 | C9 | H11 | 114.0° | 119.3° |
| C20 | C10 | C9 | H12 | 125.4° | 119.3° |
| C20 | C7 | N6 | C22 | 125.3° | 54.6° |
| C7 | C20 | C10 | O11 | 131.8° | 142.9° |
| C7 | C20 | C10 | C9 | 10.8° | 23.6° |
| C20 | C7 | N6 | C8 | 120.6° | 113.4° |
| C20 | C7 | N6 | H8 | 117.9° | 123.4° |
| C20 | C7 | C8 | H8 | 115.2° | 118.4° |
| C20 | C7 | N6 | C5 | 53.9° | 125.2° |
| C20 | C7 | C8 | C9 | 25.8° | 37.9° |
| C7 | C20 | C10 | H6 | 105.9° | 95.7° |
| C7 | C20 | H9 | H10 | 120.9° | 122.6° |
| C20 | C7 | C8 | H13 | 93.5° | 80.7° |
| C20 | C7 | C8 | H14 | 145.2° | 156.6° |
| N21 | C22 | N6 | C7 | 179.7° | 179.9° |
| C22 | N21 | C2 | H7 | 180.0° | 180.0° |
| N21 | C22 | N6 | C5 | 0.4° | 0.3° |
| C22 | N21 | C2 | O1 | 179.9° | 179.9° |
| C22 | N21 | C2 | C3 | 0.2° | 0.3° |
| C22 | N6 | C7 | C5 | 179.2° | 179.8° |
| C22 | N6 | C7 | C8 | 114.1° | 58.8° |
| N6 | C22 | N21 | C2 | 0.3° | 0.0° |
| C22 | N6 | C5 | C3 | 0.4° | 0.3° |
| C22 | N6 | C5 | H4 | 179.6° | 179.7° |
| N6 | C22 | N21 | H7 | 179.7° | 180.0° |
| C22 | N6 | C7 | H8 | 7.4° | 177.9° |
| O11 | C10 | C9 | H6 | 121.2° | 121.4° |
| C10 | O11 | C12 | C13 | 145.5° | 150.0° |
| O11 | C10 | C9 | C8 | 116.3° | 119.3° |
| C10 | O11 | C12 | H5 | 28.2° | 29.9° |
| O11 | C10 | C20 | H9 | 12.2° | 24.2° |
| O11 | C10 | C20 | H10 | 108.5° | 98.4° |
| O11 | C10 | C9 | H11 | 123.9° | 121.4° |
| O11 | C10 | C9 | H12 | 3.4° | 0.1° |
| C10 | C9 | C8 | C7 | 19.4° | 23.6° |
| C9 | C10 | O11 | C12 | 146.7° | 91.4° |
| C10 | C9 | C8 | H11 | 119.7° | 119.3° |
| C10 | C9 | C8 | H12 | 119.7° | 119.3° |
| C9 | C10 | C20 | H9 | 108.9° | 95.1° |
| C9 | C10 | C20 | H10 | 130.5° | 142.3° |
| C10 | C9 | H11 | H12 | 120.8° | 121.3° |
| C10 | C9 | C8 | H13 | 99.9° | 95.0° |
| C10 | C9 | C8 | H14 | 138.7° | 142.3° |
| N6 | C7 | C8 | H8 | 121.9° | 123.2° |
| N6 | C7 | C8 | C9 | 148.7° | 156.3° |
| C7 | N6 | C5 | C3 | 179.6° | 180.0° |
| C7 | N6 | C5 | H4 | 0.4° | 0.0° |
| N6 | C7 | C20 | H9 | 30.2° | 37.6° |
| N6 | C7 | C20 | H10 | 90.4° | 85.0° |
| N6 | C7 | C8 | H13 | 29.4° | 37.6° |
| N6 | C7 | C8 | H14 | 91.9° | 85.0° |
| C8 | C7 | N6 | C5 | 66.6° | 121.4° |
| C7 | C8 | C9 | H13 | 119.3° | 118.6° |
| C7 | C8 | C9 | H14 | 119.3° | 118.7° |
| C8 | C7 | C20 | H9 | 97.1° | 80.8° |
| C8 | C7 | C20 | H10 | 142.3° | 156.6° |
| C7 | C8 | C9 | H11 | 100.3° | 95.7° |
| C7 | C8 | C9 | H12 | 139.1° | 142.8° |
| C7 | C8 | H13 | H14 | 121.9° | 122.6° |
| N21 | C2 | O1 | C3 | 179.9° | 179.6° |
| N21 | C2 | C3 | C5 | 0.1° | 0.3° |
| N21 | C2 | C3 | C4 | 179.8° | 179.7° |
| N6 | C5 | C3 | C2 | 0.2° | 0.0° |
| N6 | C5 | C3 | H4 | 180.0° | 180.0° |
| N6 | C5 | C3 | C4 | 179.7° | 180.0° |
| C5 | N6 | C7 | H8 | 171.8° | 1.8° |
| O11 | C12 | C13 | H5 | 118.0° | 120.0° |
| O11 | C12 | C13 | O15 | 75.4° | 0.1° |
| O11 | C12 | C13 | O14 | 104.9° | 180.0° |
| C12 | O11 | C10 | H6 | 93.5° | 30.0° |
| C12 | C13 | O15 | O14 | 179.7° | 179.9° |
| C12 | C13 | O14 | H16 | 179.7° | 180.0° |
| C8 | C9 | C10 | H6 | 122.4° | 119.3° |
| C9 | C8 | C7 | H8 | 89.3° | 80.5° |
| C8 | C9 | H11 | H12 | 120.8° | 121.5° |
| C9 | C8 | H13 | H14 | 122.0° | 122.6° |
| O1 | C2 | C3 | C5 | 180.0° | 180.0° |
| O1 | C2 | C3 | C4 | 0.1° | 0.0° |
| O1 | C2 | N21 | H7 | 0.1° | 0.0° |
| C2 | C3 | C5 | C4 | 179.9° | 180.0° |
| C2 | C3 | C4 | H1 | 180.0° | 0.0° |
| C2 | C3 | C4 | H2 | 60.0° | 120.0° |
| C2 | C3 | C4 | H3 | 60.0° | 120.0° |
| C2 | C3 | C5 | H4 | 179.8° | 180.0° |
| C3 | C2 | N21 | H7 | 179.8° | 179.7° |
| C5 | C3 | C4 | H1 | 0.1° | 180.0° |
| C5 | C3 | C4 | H2 | 120.1° | 60.0° |
| C5 | C3 | C4 | H3 | 119.9° | 60.0° |
| C3 | C4 | H1 | H2 | 120.0° | 120.0° |
| C3 | C4 | H1 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H3 | 120.0° | 119.9° |
| C4 | C3 | C5 | H4 | 0.3° | 0.0° |
| O15 | C13 | C12 | H5 | 166.6° | 120.0° |
| O15 | C13 | O14 | H16 | 0.0° | 0.0° |
| O14 | C13 | C12 | H5 | 13.1° | 60.0° |
| H1 | C4 | H2 | H3 | 120.0° | 120.1° |
| H6 | C10 | C20 | H9 | 134.5° | 145.6° |
| H6 | C10 | C20 | H10 | 13.8° | 23.0° |
| H6 | C10 | C9 | H11 | 2.7° | 0.0° |
| H6 | C10 | C9 | H12 | 117.9° | 121.4° |
| H8 | C7 | C20 | H9 | 148.1° | 160.9° |
| H8 | C7 | C20 | H10 | 27.5° | 38.2° |
| H8 | C7 | C8 | H13 | 151.3° | 160.8° |
| H8 | C7 | C8 | H14 | 30.0° | 38.2° |
| H11 | C9 | C8 | H13 | 140.3° | 145.7° |
| H11 | C9 | C8 | H14 | 19.0° | 23.0° |
| H12 | C9 | C8 | H13 | 19.8° | 24.2° |
| H12 | C9 | C8 | H14 | 101.5° | 98.4° |
