0YO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N5 | sing | 1.46Å | 1.44Å | |
| C19 | C20 | sing | 1.53Å | 1.57Å | |
| N5 | C18 | sing | 1.35Å | 1.31Å | |
| C20 | C16 | sing | 1.51Å | 1.52Å | |
| C18 | O1 | doub | 1.22Å | 1.23Å | |
| C18 | C17 | sing | 1.47Å | 1.39Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | N4 | sing | 1.33Å | 1.33Å | Aromatic |
| C17 | C15 | sing | 1.40Å | 1.36Å | Aromatic |
| N4 | C14 | sing | 1.38Å | 1.35Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.34Å | Aromatic |
| C14 | C4 | sing | 1.48Å | 1.53Å | |
| C13 | C12 | doub | 1.36Å | 1.51Å | Aromatic |
| C13 | C8 | sing | 1.41Å | 1.43Å | Aromatic |
| C4 | N2 | doub | 1.33Å | 1.44Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.46Å | Aromatic |
| N2 | C1 | sing | 1.33Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.50Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C7 | C5 | sing | 1.39Å | 1.45Å | Aromatic |
| C8 | C9 | sing | 1.42Å | 1.56Å | Aromatic |
| O2 | C3 | sing | 1.36Å | 1.33Å | |
| O2 | C21 | sing | 1.43Å | 1.32Å | |
| C3 | C2 | doub | 1.39Å | 1.45Å | Aromatic |
| C1 | C5 | sing | 1.48Å | 1.42Å | |
| C1 | N1 | doub | 1.33Å | 1.44Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.52Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.45Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.36Å | Aromatic |
| C9 | N3 | doub | 1.34Å | 1.41Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.27Å | Aromatic |
| C6 | N3 | sing | 1.31Å | 1.36Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C19 | C20 | 113.6° | 112.8° |
| C19 | N5 | C18 | 131.5° | 122.7° |
| N5 | C19 | H8 | 108.4° | 108.8° |
| N5 | C19 | H16 | 108.4° | 108.8° |
| C19 | N5 | H17 | 114.2° | 118.7° |
| C19 | C20 | C16 | 111.9° | 108.7° |
| C20 | C19 | H8 | 108.4° | 108.7° |
| C19 | C20 | H9 | 108.9° | 109.6° |
| C19 | C20 | H10 | 108.9° | 109.5° |
| C20 | C19 | H16 | 108.4° | 109.0° |
| N5 | C18 | O1 | 120.8° | 121.7° |
| N5 | C18 | C17 | 116.9° | 116.6° |
| C18 | N5 | H17 | 114.3° | 118.7° |
| C20 | C16 | C17 | 124.1° | 121.0° |
| C20 | C16 | N4 | 122.4° | 130.9° |
| C16 | C20 | H9 | 108.9° | 109.9° |
| C16 | C20 | H10 | 108.9° | 109.4° |
| O1 | C18 | C17 | 122.2° | 121.7° |
| C18 | C17 | C16 | 121.8° | 120.8° |
| C18 | C17 | C15 | 131.9° | 131.8° |
| C17 | C16 | N4 | 113.5° | 108.1° |
| C16 | C17 | C15 | 106.3° | 107.4° |
| C16 | N4 | C14 | 100.1° | 109.2° |
| C16 | N4 | H14 | 130.0° | 125.5° |
| C17 | C15 | C14 | 103.1° | 106.8° |
| C17 | C15 | H7 | 128.4° | 126.6° |
| N4 | C14 | C15 | 117.1° | 108.5° |
| N4 | C14 | C4 | 115.6° | 125.8° |
| C14 | N4 | H14 | 129.9° | 125.4° |
| C15 | C14 | C4 | 127.4° | 125.7° |
| C14 | C15 | H7 | 128.5° | 126.7° |
| C14 | C4 | N2 | 115.8° | 120.6° |
| C14 | C4 | C3 | 125.9° | 120.5° |
| C12 | C13 | C8 | 118.1° | 119.7° |
| C13 | C12 | C11 | 119.8° | 120.8° |
| C13 | C12 | H5 | 120.1° | 119.6° |
| C12 | C13 | H6 | 120.9° | 120.2° |
| C13 | C8 | C7 | 121.0° | 121.2° |
| C13 | C8 | C9 | 122.0° | 119.6° |
| C8 | C13 | H6 | 121.0° | 120.2° |
| N2 | C4 | C3 | 118.3° | 118.9° |
| C4 | N2 | C1 | 116.6° | 120.6° |
| C4 | C3 | O2 | 125.0° | 120.8° |
| C4 | C3 | C2 | 117.2° | 118.3° |
| N2 | C1 | C5 | 116.5° | 119.1° |
| N2 | C1 | N1 | 125.7° | 121.8° |
| C12 | C11 | C10 | 118.9° | 121.1° |
| C12 | C11 | H4 | 120.5° | 119.5° |
| C11 | C12 | H5 | 120.1° | 119.6° |
| C8 | C7 | C5 | 120.1° | 118.0° |
| C7 | C8 | C9 | 117.0° | 119.2° |
| C8 | C7 | H2 | 119.9° | 121.0° |
| C7 | C5 | C1 | 122.8° | 120.3° |
| C7 | C5 | C6 | 120.4° | 119.5° |
| C5 | C7 | H2 | 120.0° | 121.0° |
| C8 | C9 | C10 | 119.1° | 119.1° |
| C8 | C9 | N3 | 119.6° | 120.1° |
| C3 | O2 | C21 | 123.7° | 117.0° |
| O2 | C3 | C2 | 117.8° | 120.9° |
| O2 | C21 | H11 | 109.5° | 109.4° |
| O2 | C21 | H12 | 109.5° | 109.5° |
| O2 | C21 | H13 | 109.5° | 109.5° |
| C3 | C2 | N1 | 126.2° | 119.3° |
| C3 | C2 | H1 | 116.9° | 120.4° |
| C5 | C1 | N1 | 117.8° | 119.1° |
| C1 | C5 | C6 | 116.6° | 120.2° |
| C1 | N1 | C2 | 116.0° | 121.1° |
| C11 | C10 | C9 | 122.0° | 119.8° |
| C11 | C10 | H3 | 119.0° | 120.1° |
| C10 | C11 | H4 | 120.5° | 119.4° |
| C5 | C6 | N3 | 121.8° | 121.5° |
| C5 | C6 | H15 | 119.1° | 119.2° |
| C10 | C9 | N3 | 121.2° | 120.8° |
| C9 | C10 | H3 | 119.0° | 120.1° |
| C9 | N3 | C6 | 121.0° | 121.7° |
| N1 | C2 | H1 | 116.9° | 120.3° |
| N3 | C6 | H15 | 119.1° | 119.2° |
| H8 | C19 | H16 | 109.5° | 108.7° |
| H9 | C20 | H10 | 109.4° | 109.7° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H13 | 109.4° | 109.5° |
| H12 | C21 | H13 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C19 | C20 | H8 | 120.6° | 120.8° |
| N5 | C19 | C20 | H16 | 120.6° | 121.0° |
| C19 | N5 | C18 | H17 | 180.0° | 179.9° |
| N5 | C19 | C20 | C16 | 2.4° | 46.8° |
| C19 | N5 | C18 | O1 | 178.7° | 172.0° |
| C19 | N5 | C18 | C17 | 1.8° | 8.0° |
| N5 | C19 | H8 | H16 | 118.1° | 118.3° |
| N5 | C19 | C20 | H9 | 118.0° | 73.3° |
| N5 | C19 | C20 | H10 | 122.8° | 166.2° |
| C20 | C19 | N5 | C18 | 3.7° | 39.2° |
| C19 | C20 | C16 | H9 | 120.4° | 119.9° |
| C19 | C20 | C16 | H10 | 120.4° | 119.6° |
| C19 | C20 | C16 | C17 | 0.1° | 29.4° |
| C19 | C20 | C16 | N4 | 179.1° | 150.8° |
| C20 | C19 | H8 | H16 | 118.1° | 118.5° |
| C19 | C20 | H9 | H10 | 118.9° | 120.3° |
| C20 | C19 | N5 | H17 | 176.2° | 140.7° |
| N5 | C18 | O1 | C17 | 179.5° | 180.0° |
| N5 | C18 | C17 | C16 | 1.4° | 12.9° |
| N5 | C18 | C17 | C15 | 179.7° | 166.9° |
| C18 | N5 | C19 | H8 | 124.3° | 159.9° |
| C18 | N5 | C19 | H16 | 116.9° | 81.8° |
| C20 | C16 | C17 | C18 | 2.2° | 0.0° |
| C20 | C16 | C17 | N4 | 179.0° | 179.8° |
| C20 | C16 | C17 | C15 | 178.6° | 179.8° |
| C20 | C16 | N4 | C14 | 178.6° | 179.7° |
| C16 | C20 | C19 | H8 | 123.0° | 167.5° |
| C16 | C20 | H9 | H10 | 118.9° | 120.3° |
| C20 | C16 | N4 | H14 | 1.4° | 0.0° |
| C16 | C20 | C19 | H16 | 118.3° | 74.2° |
| O1 | C18 | C17 | C16 | 178.1° | 167.1° |
| O1 | C18 | C17 | C15 | 0.8° | 13.1° |
| O1 | C18 | N5 | H17 | 1.4° | 8.1° |
| C18 | C17 | C16 | C15 | 179.1° | 179.8° |
| C18 | C17 | C16 | N4 | 178.7° | 179.8° |
| C18 | C17 | C15 | C14 | 178.8° | 179.9° |
| C18 | C17 | C15 | H7 | 1.1° | 0.0° |
| C17 | C18 | N5 | H17 | 178.2° | 171.9° |
| C17 | C16 | N4 | C14 | 0.4° | 0.5° |
| C16 | C17 | C15 | C14 | 0.2° | 0.1° |
| C16 | C17 | C15 | H7 | 179.9° | 179.8° |
| C17 | C16 | C20 | H9 | 120.5° | 90.5° |
| C17 | C16 | C20 | H10 | 120.2° | 149.0° |
| C17 | C16 | N4 | H14 | 179.6° | 179.8° |
| N4 | C16 | C17 | C15 | 0.4° | 0.4° |
| C16 | N4 | C14 | H14 | 180.0° | 179.7° |
| C16 | N4 | C14 | C15 | 0.3° | 0.4° |
| C16 | N4 | C14 | C4 | 179.7° | 179.8° |
| N4 | C16 | C20 | H9 | 60.5° | 89.3° |
| N4 | C16 | C20 | H10 | 58.7° | 31.3° |
| C17 | C15 | C14 | N4 | 0.1° | 0.1° |
| C17 | C15 | C14 | H7 | 180.0° | 180.0° |
| C17 | C15 | C14 | C4 | 179.9° | 180.0° |
| N4 | C14 | C15 | C4 | 180.0° | 179.8° |
| N4 | C14 | C4 | N2 | 1.1° | 144.8° |
| N4 | C14 | C4 | C3 | 179.6° | 35.2° |
| N4 | C14 | C15 | H7 | 179.9° | 179.9° |
| C15 | C14 | C4 | N2 | 178.9° | 35.0° |
| C15 | C14 | C4 | C3 | 0.4° | 145.0° |
| C15 | C14 | N4 | H14 | 179.7° | 179.9° |
| C14 | C4 | N2 | C3 | 179.4° | 180.0° |
| C14 | C4 | N2 | C1 | 179.0° | 180.0° |
| C14 | C4 | C3 | O2 | 0.2° | 0.1° |
| C14 | C4 | C3 | C2 | 179.1° | 179.7° |
| C4 | C14 | C15 | H7 | 0.1° | 0.0° |
| C4 | C14 | N4 | H14 | 0.3° | 0.1° |
| C12 | C13 | C8 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C12 | C13 | C8 | C7 | 179.7° | 180.0° |
| C12 | C13 | C8 | C9 | 0.4° | 0.0° |
| C13 | C12 | C11 | C10 | 1.4° | 0.0° |
| C13 | C12 | C11 | H4 | 178.6° | 180.0° |
| C8 | C13 | C12 | C11 | 1.0° | 0.0° |
| C13 | C8 | C7 | C9 | 179.3° | 180.0° |
| C13 | C8 | C7 | C5 | 177.7° | 180.0° |
| C13 | C8 | C9 | C10 | 1.3° | 0.0° |
| C13 | C8 | C9 | N3 | 176.7° | 180.0° |
| C13 | C8 | C7 | H2 | 2.3° | 0.2° |
| C8 | C13 | C12 | H5 | 179.0° | 180.0° |
| N2 | C4 | C3 | O2 | 179.1° | 180.0° |
| N2 | C4 | C3 | C2 | 0.2° | 0.2° |
| C4 | N2 | C1 | C5 | 179.6° | 180.0° |
| C4 | N2 | C1 | N1 | 0.5° | 0.3° |
| C3 | C4 | N2 | C1 | 0.4° | 0.0° |
| C4 | C3 | O2 | C2 | 178.9° | 179.8° |
| C4 | C3 | O2 | C21 | 163.3° | 179.7° |
| C4 | C3 | C2 | N1 | 0.1° | 0.2° |
| C4 | C3 | C2 | H1 | 179.8° | 179.8° |
| N2 | C1 | C5 | C7 | 6.5° | 179.7° |
| N2 | C1 | C5 | N1 | 179.2° | 179.7° |
| N2 | C1 | C5 | C6 | 169.0° | 0.3° |
| N2 | C1 | N1 | C2 | 0.4° | 0.3° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.4° | 0.0° |
| C12 | C11 | C10 | H3 | 179.6° | 179.9° |
| C11 | C12 | C13 | H6 | 179.0° | 180.0° |
| C8 | C7 | C5 | H2 | 180.0° | 179.7° |
| C8 | C7 | C5 | C1 | 175.0° | 180.0° |
| C8 | C7 | C5 | C6 | 0.4° | 0.0° |
| C7 | C8 | C9 | C10 | 179.3° | 180.0° |
| C7 | C8 | C9 | N3 | 2.6° | 0.0° |
| C7 | C8 | C13 | H6 | 0.4° | 0.0° |
| C5 | C7 | C8 | C9 | 1.6° | 0.0° |
| C7 | C5 | C1 | C6 | 175.5° | 180.0° |
| C7 | C5 | C1 | N1 | 174.3° | 0.0° |
| C7 | C5 | C6 | N3 | 1.6° | 0.0° |
| C7 | C5 | C6 | H15 | 178.4° | 180.0° |
| C8 | C9 | C10 | C11 | 0.9° | 0.0° |
| C8 | C9 | C10 | N3 | 178.0° | 180.0° |
| C8 | C9 | N3 | C6 | 1.6° | 0.0° |
| C9 | C8 | C7 | H2 | 178.4° | 179.8° |
| C8 | C9 | C10 | H3 | 179.1° | 179.9° |
| C9 | C8 | C13 | H6 | 179.6° | 180.0° |
| O2 | C3 | C2 | N1 | 179.1° | 180.0° |
| O2 | C3 | C2 | H1 | 0.8° | 0.0° |
| C3 | O2 | C21 | H11 | 180.0° | 60.0° |
| C3 | O2 | C21 | H12 | 60.0° | 180.0° |
| C3 | O2 | C21 | H13 | 60.0° | 59.9° |
| C21 | O2 | C3 | C2 | 17.8° | 0.1° |
| O2 | C21 | H11 | H12 | 120.0° | 120.0° |
| O2 | C21 | H11 | H13 | 120.0° | 119.9° |
| O2 | C21 | H12 | H13 | 120.0° | 120.1° |
| C3 | C2 | N1 | C1 | 0.2° | 0.0° |
| C3 | C2 | N1 | H1 | 180.0° | 180.0° |
| C5 | C1 | N1 | C2 | 179.5° | 180.0° |
| C1 | C5 | C6 | N3 | 174.0° | 180.0° |
| C1 | C5 | C7 | H2 | 5.0° | 0.3° |
| C1 | C5 | C6 | H15 | 6.0° | 0.1° |
| N1 | C1 | C5 | C6 | 10.2° | 180.0° |
| C1 | N1 | C2 | H1 | 179.8° | 180.0° |
| C11 | C10 | C9 | H3 | 180.0° | 179.9° |
| C11 | C10 | C9 | N3 | 177.1° | 180.0° |
| C10 | C11 | C12 | H5 | 178.6° | 180.0° |
| C5 | C6 | N3 | C9 | 0.5° | 0.0° |
| C5 | C6 | N3 | H15 | 180.0° | 179.9° |
| C6 | C5 | C7 | H2 | 179.6° | 179.8° |
| C10 | C9 | N3 | C6 | 179.6° | 180.0° |
| C9 | C10 | C11 | H4 | 179.6° | 180.0° |
| N3 | C9 | C10 | H3 | 2.9° | 0.1° |
| C9 | N3 | C6 | H15 | 179.5° | 180.0° |
| H3 | C10 | C11 | H4 | 0.4° | 0.1° |
| H4 | C11 | C12 | H5 | 1.4° | 0.0° |
| H5 | C12 | C13 | H6 | 1.0° | 0.0° |
| H8 | C19 | C20 | H9 | 2.6° | 47.4° |
| H8 | C19 | C20 | H10 | 116.6° | 73.0° |
| H8 | C19 | N5 | H17 | 55.6° | 19.9° |
| H9 | C20 | C19 | H16 | 121.4° | 165.7° |
| H10 | C20 | C19 | H16 | 2.1° | 45.3° |
| H11 | C21 | H12 | H13 | 120.0° | 120.0° |
| H16 | C19 | N5 | H17 | 63.1° | 98.3° |
