9KU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.55Å | 1.51Å | |
| C20 | C21 | sing | 1.55Å | 1.52Å | |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| C19 | N2 | sing | 1.47Å | 1.47Å | |
| C21 | C6 | sing | 1.54Å | 1.54Å | |
| C1 | N3 | sing | 1.35Å | 1.38Å | |
| C1 | C2 | sing | 1.47Å | 1.39Å | |
| N3 | C5 | sing | 1.35Å | 1.37Å | |
| O2 | C2 | sing | 1.36Å | 1.34Å | |
| C2 | C3 | doub | 1.39Å | 1.36Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | N1 | doub | 1.30Å | 1.33Å | |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| N2 | C7 | sing | 1.35Å | 1.34Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | O5 | sing | 1.43Å | 1.42Å | |
| C3 | N1 | sing | 1.35Å | 1.34Å | |
| C3 | C4 | sing | 1.48Å | 1.52Å | |
| C7 | O6 | doub | 1.21Å | 1.23Å | |
| O4 | C4 | doub | 1.21Å | 1.24Å | |
| C4 | O3 | sing | 1.35Å | 1.24Å | |
| O5 | C9 | sing | 1.36Å | 1.36Å | |
| C10 | C9 | doub | 1.37Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.36Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | C18 | doub | 1.41Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.36Å | 1.36Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | 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 | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å | |
| O3 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C21 | 101.7° | 101.6° |
| C20 | C19 | N2 | 102.6° | 104.8° |
| C20 | C19 | H8 | 111.1° | 110.4° |
| C20 | C19 | H9 | 111.2° | 110.5° |
| C19 | C20 | H10 | 111.4° | 111.0° |
| C19 | C20 | H11 | 111.4° | 111.0° |
| C20 | C21 | C6 | 102.4° | 102.9° |
| C21 | C20 | H10 | 111.4° | 111.0° |
| C21 | C20 | H11 | 111.4° | 111.0° |
| C20 | C21 | H12 | 111.2° | 110.7° |
| C20 | C21 | H13 | 111.2° | 110.7° |
| O1 | C1 | N3 | 119.8° | 121.0° |
| O1 | C1 | C2 | 123.7° | 121.0° |
| C19 | N2 | C6 | 112.2° | 108.7° |
| C19 | N2 | C7 | 126.5° | 125.7° |
| N2 | C19 | H8 | 111.2° | 110.3° |
| N2 | C19 | H9 | 111.1° | 110.4° |
| C21 | C6 | C5 | 115.3° | 109.9° |
| C21 | C6 | N2 | 101.0° | 107.3° |
| C6 | C21 | H12 | 111.2° | 110.7° |
| C6 | C21 | H13 | 111.2° | 110.7° |
| C21 | C6 | H14 | 109.4° | 109.9° |
| N3 | C1 | C2 | 116.5° | 118.0° |
| C1 | N3 | C5 | 121.5° | 120.1° |
| C1 | N3 | H17 | 119.3° | 119.9° |
| C1 | C2 | O2 | 116.3° | 121.1° |
| C1 | C2 | C3 | 119.8° | 117.7° |
| N3 | C5 | C6 | 121.8° | 118.8° |
| N3 | C5 | N1 | 120.8° | 122.6° |
| C5 | N3 | H17 | 119.3° | 119.9° |
| O2 | C2 | C3 | 123.8° | 121.2° |
| C2 | O2 | H18 | 109.5° | 114.0° |
| C2 | C3 | N1 | 122.3° | 119.5° |
| C2 | C3 | C4 | 120.9° | 120.2° |
| C6 | C5 | N1 | 117.5° | 118.7° |
| C5 | C6 | N2 | 110.8° | 109.9° |
| C5 | C6 | H14 | 109.7° | 109.9° |
| C5 | N1 | C3 | 119.0° | 122.2° |
| C6 | N2 | C7 | 121.4° | 125.6° |
| N2 | C6 | H14 | 110.3° | 110.0° |
| N2 | C7 | C8 | 118.1° | 120.0° |
| N2 | C7 | O6 | 120.5° | 120.0° |
| C7 | C8 | O5 | 111.2° | 109.5° |
| C8 | C7 | O6 | 121.4° | 120.0° |
| C7 | C8 | H15 | 109.0° | 109.5° |
| C7 | C8 | H16 | 109.0° | 109.5° |
| C8 | O5 | C9 | 117.7° | 117.0° |
| O5 | C8 | H15 | 109.0° | 109.4° |
| O5 | C8 | H16 | 109.0° | 109.4° |
| N1 | C3 | C4 | 116.8° | 120.3° |
| C3 | C4 | O4 | 117.2° | 120.0° |
| C3 | C4 | O3 | 117.2° | 119.9° |
| O4 | C4 | O3 | 125.6° | 120.0° |
| C4 | O3 | H19 | 109.5° | 117.0° |
| O5 | C9 | C10 | 125.1° | 120.2° |
| O5 | C9 | C14 | 114.2° | 120.2° |
| C9 | C10 | C11 | 119.7° | 121.0° |
| C10 | C9 | C14 | 120.7° | 119.6° |
| C9 | C10 | H1 | 120.1° | 119.6° |
| C10 | C11 | C12 | 121.2° | 121.1° |
| C11 | C10 | H1 | 120.1° | 119.5° |
| C10 | C11 | H2 | 119.4° | 119.5° |
| C9 | C14 | C15 | 121.9° | 121.3° |
| C9 | C14 | C13 | 118.9° | 119.3° |
| C11 | C12 | C13 | 120.8° | 119.7° |
| C12 | C11 | H2 | 119.4° | 119.4° |
| C11 | C12 | H3 | 119.6° | 120.2° |
| C15 | C14 | C13 | 119.2° | 119.4° |
| C14 | C15 | C16 | 120.2° | 119.6° |
| C14 | C15 | H4 | 119.9° | 120.2° |
| C14 | C13 | C12 | 118.6° | 119.4° |
| C14 | C13 | C18 | 118.7° | 119.3° |
| C15 | C16 | C17 | 120.6° | 121.0° |
| C16 | C15 | H4 | 119.9° | 120.2° |
| C15 | C16 | H5 | 119.7° | 119.5° |
| C12 | C13 | C18 | 122.7° | 121.3° |
| C13 | C12 | H3 | 119.6° | 120.1° |
| C13 | C18 | C17 | 120.9° | 119.7° |
| C13 | C18 | H7 | 119.6° | 120.1° |
| C16 | C17 | C18 | 120.5° | 121.0° |
| C17 | C16 | H5 | 119.7° | 119.5° |
| C16 | C17 | H6 | 119.8° | 119.5° |
| C18 | C17 | H6 | 119.7° | 119.5° |
| C17 | C18 | H7 | 119.5° | 120.2° |
| H8 | C19 | H9 | 109.5° | 110.4° |
| H10 | C20 | H11 | 109.5° | 110.9° |
| H12 | C21 | H13 | 109.4° | 110.8° |
| H15 | C8 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C21 | H10 | 118.7° | 118.1° |
| C19 | C20 | C21 | H11 | 118.8° | 118.1° |
| C20 | C19 | N2 | H8 | 118.9° | 118.8° |
| C20 | C19 | N2 | H9 | 118.9° | 118.9° |
| C19 | C20 | C21 | C6 | 45.1° | 35.5° |
| C20 | C19 | N2 | C6 | 14.5° | 24.1° |
| C20 | C19 | N2 | C7 | 165.5° | 155.9° |
| C20 | C19 | H8 | H9 | 123.2° | 122.4° |
| C19 | C20 | H10 | H11 | 123.6° | 123.9° |
| C19 | C20 | C21 | H12 | 73.7° | 153.9° |
| C19 | C20 | C21 | H13 | 164.0° | 82.8° |
| C21 | C20 | C19 | N2 | 36.3° | 37.0° |
| C20 | C21 | C6 | H12 | 118.9° | 118.4° |
| C20 | C21 | C6 | H13 | 118.9° | 118.3° |
| C20 | C21 | C6 | C5 | 84.1° | 141.6° |
| C20 | C21 | C6 | N2 | 35.4° | 22.2° |
| C21 | C20 | C19 | H8 | 155.2° | 81.8° |
| C21 | C20 | C19 | H9 | 82.6° | 155.9° |
| C21 | C20 | H10 | H11 | 123.6° | 123.9° |
| C20 | C21 | H12 | H13 | 123.3° | 123.2° |
| C20 | C21 | C6 | H14 | 151.7° | 97.4° |
| O1 | C1 | N3 | C2 | 179.9° | 179.7° |
| O1 | C1 | N3 | C5 | 179.9° | 179.7° |
| O1 | C1 | C2 | O2 | 0.1° | 0.3° |
| O1 | C1 | C2 | C3 | 179.9° | 179.7° |
| O1 | C1 | N3 | H17 | 0.1° | 0.3° |
| C19 | N2 | C6 | C21 | 13.2° | 1.0° |
| C19 | N2 | C6 | C5 | 109.5° | 118.4° |
| C19 | N2 | C6 | C7 | 180.0° | 180.0° |
| C19 | N2 | C7 | C8 | 9.2° | 0.0° |
| C19 | N2 | C7 | O6 | 170.2° | 180.0° |
| N2 | C19 | H8 | H9 | 123.2° | 122.3° |
| N2 | C19 | C20 | H10 | 155.0° | 81.1° |
| N2 | C19 | C20 | H11 | 82.5° | 155.1° |
| C19 | N2 | C6 | H14 | 128.8° | 120.5° |
| C21 | C6 | C5 | N3 | 74.2° | 56.5° |
| C21 | C6 | C5 | N2 | 114.0° | 117.8° |
| C21 | C6 | C5 | H14 | 124.0° | 121.0° |
| C21 | C6 | C5 | N1 | 106.1° | 123.6° |
| C21 | C6 | N2 | H14 | 115.6° | 119.5° |
| C21 | C6 | N2 | C7 | 166.8° | 179.0° |
| C6 | C21 | C20 | H10 | 163.8° | 82.6° |
| C6 | C21 | C20 | H11 | 73.6° | 153.6° |
| C6 | C21 | H12 | H13 | 123.3° | 123.3° |
| C1 | N3 | C5 | H17 | 180.0° | 180.0° |
| N3 | C1 | C2 | O2 | 180.0° | 180.0° |
| N3 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | N3 | C5 | C6 | 179.8° | 180.0° |
| C1 | N3 | C5 | N1 | 0.1° | 0.0° |
| C2 | C1 | N3 | C5 | 0.0° | 0.0° |
| C1 | C2 | O2 | C3 | 179.9° | 180.0° |
| C1 | C2 | C3 | N1 | 0.2° | 0.1° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C2 | C1 | N3 | H17 | 180.0° | 180.0° |
| C1 | C2 | O2 | H18 | 179.3° | 0.0° |
| N3 | C5 | C6 | N1 | 179.7° | 180.0° |
| N3 | C5 | C6 | N2 | 39.7° | 174.3° |
| N3 | C5 | N1 | C3 | 0.0° | 0.1° |
| N3 | C5 | C6 | H14 | 161.8° | 64.5° |
| O2 | C2 | C3 | N1 | 179.9° | 179.9° |
| O2 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C3 | N1 | C5 | 0.2° | 0.1° |
| C2 | C3 | N1 | C4 | 179.8° | 179.9° |
| C2 | C3 | C4 | O4 | 1.8° | 0.1° |
| C2 | C3 | C4 | O3 | 178.3° | 180.0° |
| C3 | C2 | O2 | H18 | 0.8° | 180.0° |
| C5 | C6 | N2 | H14 | 121.7° | 121.1° |
| C5 | C6 | N2 | C7 | 70.5° | 61.6° |
| C6 | C5 | N1 | C3 | 179.7° | 180.0° |
| C5 | C6 | C21 | H12 | 157.0° | 100.0° |
| C5 | C6 | C21 | H13 | 34.8° | 23.3° |
| C6 | C5 | N3 | H17 | 0.2° | 0.0° |
| N1 | C5 | C6 | N2 | 140.0° | 5.8° |
| C5 | N1 | C3 | C4 | 180.0° | 180.0° |
| N1 | C5 | C6 | H14 | 18.0° | 115.4° |
| N1 | C5 | N3 | H17 | 179.9° | 180.0° |
| C6 | N2 | C7 | C8 | 170.8° | 180.0° |
| C6 | N2 | C7 | O6 | 9.8° | 0.0° |
| C6 | N2 | C19 | H8 | 133.4° | 94.7° |
| C6 | N2 | C19 | H9 | 104.4° | 143.0° |
| N2 | C6 | C21 | H12 | 83.5° | 140.6° |
| N2 | C6 | C21 | H13 | 154.3° | 96.1° |
| N2 | C7 | C8 | O6 | 179.4° | 180.0° |
| N2 | C7 | C8 | O5 | 173.6° | 180.0° |
| C7 | N2 | C19 | H8 | 46.6° | 85.3° |
| C7 | N2 | C19 | H9 | 75.6° | 36.9° |
| C7 | N2 | C6 | H14 | 51.2° | 59.5° |
| N2 | C7 | C8 | H15 | 66.2° | 60.0° |
| N2 | C7 | C8 | H16 | 53.3° | 60.0° |
| C7 | C8 | O5 | H15 | 120.3° | 120.0° |
| C7 | C8 | O5 | H16 | 120.2° | 120.0° |
| C7 | C8 | O5 | C9 | 77.4° | 180.0° |
| C7 | C8 | H15 | H16 | 119.2° | 120.1° |
| O5 | C8 | C7 | O6 | 5.8° | 0.0° |
| C8 | O5 | C9 | C10 | 0.8° | 0.0° |
| C8 | O5 | C9 | C14 | 179.8° | 180.0° |
| O5 | C8 | H15 | H16 | 119.2° | 119.9° |
| N1 | C3 | C4 | O4 | 178.0° | 180.0° |
| N1 | C3 | C4 | O3 | 1.9° | 0.0° |
| C3 | C4 | O4 | O3 | 179.9° | 180.0° |
| C3 | C4 | O3 | H19 | 179.9° | 179.9° |
| O6 | C7 | C8 | H15 | 114.5° | 120.0° |
| O6 | C7 | C8 | H16 | 126.0° | 119.9° |
| O4 | C4 | O3 | H19 | 0.0° | 0.0° |
| O5 | C9 | C10 | C14 | 179.3° | 180.0° |
| O5 | C9 | C10 | C11 | 179.7° | 180.0° |
| O5 | C9 | C14 | C15 | 0.4° | 0.1° |
| O5 | C9 | C14 | C13 | 179.7° | 180.0° |
| O5 | C9 | C10 | H1 | 0.3° | 0.2° |
| C9 | O5 | C8 | H15 | 162.3° | 60.0° |
| C9 | O5 | C8 | H16 | 42.8° | 60.0° |
| C9 | C10 | C11 | H1 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C14 | C15 | 179.8° | 180.0° |
| C10 | C9 | C14 | C13 | 0.3° | 0.0° |
| C9 | C10 | C11 | H2 | 179.8° | 180.0° |
| C11 | C10 | C9 | C14 | 0.3° | 0.0° |
| C10 | C11 | C12 | H2 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H3 | 179.9° | 179.9° |
| C9 | C14 | C15 | C13 | 180.0° | 179.9° |
| C9 | C14 | C15 | C16 | 180.0° | 179.9° |
| C9 | C14 | C13 | C12 | 0.1° | 0.1° |
| C9 | C14 | C13 | C18 | 180.0° | 180.0° |
| C14 | C9 | C10 | H1 | 179.7° | 179.7° |
| C9 | C14 | C15 | H4 | 0.0° | 0.1° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C11 | C12 | C13 | H3 | 180.0° | 179.9° |
| C11 | C12 | C13 | C18 | 179.9° | 180.0° |
| C12 | C11 | C10 | H1 | 179.8° | 179.7° |
| C14 | C15 | C16 | H4 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 0.0° | 0.1° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C14 | C15 | C16 | H5 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | C13 | C12 | C18 | 180.0° | 179.9° |
| C14 | C13 | C18 | C17 | 0.0° | 0.1° |
| C14 | C13 | C12 | H3 | 180.0° | 180.0° |
| C13 | C14 | C15 | H4 | 180.0° | 180.0° |
| C14 | C13 | C18 | H7 | 180.0° | 180.0° |
| C15 | C16 | C17 | H5 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.1° |
| C15 | C16 | C17 | H6 | 180.0° | 179.9° |
| C12 | C13 | C18 | C17 | 180.0° | 180.0° |
| C13 | C12 | C11 | H2 | 180.0° | 179.9° |
| C12 | C13 | C18 | H7 | 0.0° | 0.0° |
| C13 | C18 | C17 | C16 | 0.0° | 0.0° |
| C13 | C18 | C17 | H7 | 180.0° | 180.0° |
| C18 | C13 | C12 | H3 | 0.1° | 0.1° |
| C13 | C18 | C17 | H6 | 180.0° | 180.0° |
| C16 | C17 | C18 | H6 | 180.0° | 180.0° |
| C17 | C16 | C15 | H4 | 180.0° | 180.0° |
| C16 | C17 | C18 | H7 | 180.0° | 180.0° |
| C18 | C17 | C16 | H5 | 180.0° | 180.0° |
| H1 | C10 | C11 | H2 | 0.2° | 0.3° |
| H2 | C11 | C12 | H3 | 0.1° | 0.0° |
| H4 | C15 | C16 | H5 | 0.0° | 0.0° |
| H5 | C16 | C17 | H6 | 0.0° | 0.0° |
| H6 | C17 | C18 | H7 | 0.0° | 0.0° |
| H8 | C19 | C20 | H10 | 86.1° | 160.1° |
| H8 | C19 | C20 | H11 | 36.4° | 36.3° |
| H9 | C19 | C20 | H10 | 36.1° | 37.8° |
| H9 | C19 | C20 | H11 | 158.6° | 86.1° |
| H10 | C20 | C21 | H12 | 45.0° | 35.8° |
| H10 | C20 | C21 | H13 | 77.3° | 159.1° |
| H11 | C20 | C21 | H12 | 167.5° | 88.1° |
| H11 | C20 | C21 | H13 | 45.2° | 35.2° |
| H12 | C21 | C6 | H14 | 32.8° | 21.0° |
| H13 | C21 | C6 | H14 | 89.4° | 144.3° |
