0NY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C8 | sing | 1.36Å | 1.40Å | |
| O2 | C10 | sing | 1.43Å | 1.43Å | |
| O2 | C5 | sing | 1.36Å | 1.40Å | |
| C8 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| N2 | C1 | doub | 1.34Å | 1.34Å | Aromatic |
| N2 | C4 | sing | 1.31Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.42Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C4 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.42Å | 1.39Å | Aromatic |
| C17 | C15 | sing | 1.51Å | 1.49Å | |
| N1 | C3 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | N3 | sing | 1.38Å | 1.43Å | |
| C15 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | N5 | doub | 1.31Å | 1.34Å | Aromatic |
| C16 | C14 | doub | 1.35Å | 1.39Å | Aromatic |
| N3 | C11 | sing | 1.46Å | 1.47Å | |
| N5 | N4 | sing | 1.40Å | 1.34Å | Aromatic |
| C14 | N4 | sing | 1.35Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.48Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | O1 | C8 | 110.4° | 117.0° |
| O1 | C9 | H4 | 109.5° | 109.5° |
| O1 | C9 | H5 | 109.5° | 109.4° |
| O1 | C9 | H6 | 109.5° | 109.4° |
| O1 | C8 | C5 | 119.0° | 120.4° |
| O1 | C8 | C1 | 119.1° | 120.3° |
| C10 | O2 | C5 | 112.2° | 117.0° |
| O2 | C10 | H7 | 109.5° | 109.5° |
| O2 | C10 | H8 | 109.5° | 109.5° |
| O2 | C10 | H9 | 109.5° | 109.5° |
| O2 | C5 | C8 | 116.5° | 119.6° |
| O2 | C5 | C6 | 123.8° | 119.6° |
| C5 | C8 | C1 | 121.5° | 119.3° |
| C8 | C5 | C6 | 119.6° | 120.7° |
| C8 | C1 | N2 | 120.2° | 121.9° |
| C8 | C1 | C2 | 118.5° | 119.3° |
| C5 | C6 | C7 | 119.1° | 120.9° |
| C5 | C6 | H2 | 120.5° | 119.5° |
| C1 | N2 | C4 | 116.7° | 120.5° |
| N2 | C1 | C2 | 121.3° | 118.8° |
| N2 | C4 | N1 | 126.4° | 122.9° |
| N2 | C4 | H1 | 116.8° | 118.5° |
| C1 | C2 | C7 | 120.0° | 119.9° |
| C1 | C2 | C3 | 118.0° | 118.1° |
| C6 | C7 | C2 | 121.2° | 119.8° |
| C7 | C6 | H2 | 120.4° | 119.6° |
| C6 | C7 | H3 | 119.4° | 120.1° |
| C4 | N1 | C3 | 117.1° | 121.5° |
| N1 | C4 | H1 | 116.8° | 118.6° |
| C7 | C2 | C3 | 122.0° | 122.0° |
| C2 | C7 | H3 | 119.4° | 120.1° |
| C2 | C3 | N1 | 120.5° | 118.2° |
| C2 | C3 | N3 | 119.4° | 120.9° |
| C17 | C15 | C16 | 128.3° | 125.9° |
| C17 | C15 | N5 | 120.9° | 125.9° |
| C15 | C17 | H19 | 109.5° | 109.5° |
| C15 | C17 | H20 | 109.5° | 109.5° |
| C15 | C17 | H21 | 109.5° | 109.5° |
| N1 | C3 | N3 | 120.1° | 120.9° |
| C3 | N3 | C11 | 115.4° | 120.0° |
| C3 | N3 | H10 | 108.0° | 120.0° |
| C16 | C15 | N5 | 110.7° | 108.2° |
| C15 | C16 | C14 | 105.4° | 107.9° |
| C15 | C16 | H18 | 127.3° | 126.0° |
| C15 | N5 | N4 | 104.8° | 108.2° |
| C16 | C14 | N4 | 105.2° | 107.8° |
| C16 | C14 | C13 | 133.1° | 126.1° |
| C14 | C16 | H18 | 127.3° | 126.1° |
| N3 | C11 | C13 | 108.0° | 109.5° |
| N3 | C11 | C12 | 112.3° | 109.5° |
| C11 | N3 | H10 | 107.9° | 120.0° |
| N3 | C11 | H11 | 109.2° | 109.4° |
| N5 | N4 | C14 | 113.8° | 108.0° |
| N5 | N4 | H17 | 123.1° | 126.0° |
| N4 | C14 | C13 | 121.6° | 126.2° |
| C14 | N4 | H17 | 123.1° | 126.0° |
| C14 | C13 | C11 | 110.0° | 109.5° |
| C14 | C13 | H15 | 109.3° | 109.5° |
| C14 | C13 | H16 | 109.3° | 109.5° |
| C13 | C11 | C12 | 110.2° | 109.5° |
| C13 | C11 | H11 | 108.5° | 109.5° |
| C11 | C13 | H15 | 109.3° | 109.5° |
| C11 | C13 | H16 | 109.3° | 109.5° |
| C12 | C11 | H11 | 108.5° | 109.4° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| C11 | C12 | H14 | 109.4° | 109.4° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H4 | C9 | H6 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.4° |
| H7 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H14 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.4° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.5° | 109.4° |
| H19 | C17 | H21 | 109.4° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | O1 | C8 | C5 | 92.9° | 90.0° |
| C9 | O1 | C8 | C1 | 93.8° | 89.5° |
| O1 | C9 | H4 | H5 | 120.0° | 120.0° |
| O1 | C9 | H4 | H6 | 120.0° | 120.0° |
| O1 | C9 | H5 | H6 | 120.0° | 120.0° |
| O1 | C8 | C5 | O2 | 5.5° | 0.8° |
| O1 | C8 | C5 | C1 | 173.2° | 179.5° |
| O1 | C8 | C5 | C6 | 177.2° | 180.0° |
| O1 | C8 | C1 | N2 | 4.5° | 0.2° |
| O1 | C8 | C1 | C2 | 175.6° | 179.6° |
| C8 | O1 | C9 | H4 | 180.0° | 180.0° |
| C8 | O1 | C9 | H5 | 60.0° | 60.0° |
| C8 | O1 | C9 | H6 | 60.0° | 60.0° |
| C10 | O2 | C5 | C8 | 172.7° | 179.2° |
| C10 | O2 | C5 | C6 | 10.2° | 0.0° |
| O2 | C10 | H7 | H8 | 120.0° | 120.0° |
| O2 | C10 | H7 | H9 | 120.0° | 120.0° |
| O2 | C10 | H8 | H9 | 120.0° | 120.1° |
| O2 | C5 | C8 | C6 | 177.3° | 179.2° |
| O2 | C5 | C8 | C1 | 178.7° | 179.7° |
| O2 | C5 | C6 | C7 | 179.9° | 180.0° |
| O2 | C5 | C6 | H2 | 0.1° | 0.8° |
| C5 | O2 | C10 | H7 | 180.0° | 60.0° |
| C5 | O2 | C10 | H8 | 60.0° | 180.0° |
| C5 | O2 | C10 | H9 | 60.0° | 60.0° |
| C5 | C8 | C1 | N2 | 177.7° | 179.7° |
| C5 | C8 | C1 | C2 | 2.4° | 0.0° |
| C8 | C5 | C6 | C7 | 2.8° | 0.8° |
| C8 | C5 | C6 | H2 | 177.2° | 180.0° |
| C1 | C8 | C5 | C6 | 4.0° | 0.5° |
| C8 | C1 | N2 | C2 | 179.9° | 179.7° |
| C8 | C1 | N2 | C4 | 179.8° | 179.7° |
| C8 | C1 | C2 | C7 | 0.3° | 0.2° |
| C8 | C1 | C2 | C3 | 179.6° | 179.7° |
| C5 | C6 | C7 | H2 | 180.0° | 179.2° |
| C5 | C6 | C7 | C2 | 0.1° | 0.5° |
| C5 | C6 | C7 | H3 | 179.8° | 179.6° |
| C1 | N2 | C4 | N1 | 0.3° | 0.0° |
| N2 | C1 | C2 | C7 | 179.5° | 179.9° |
| N2 | C1 | C2 | C3 | 0.2° | 0.1° |
| C1 | N2 | C4 | H1 | 179.7° | 180.0° |
| C4 | N2 | C1 | C2 | 0.3° | 0.0° |
| N2 | C4 | N1 | H1 | 180.0° | 180.0° |
| N2 | C4 | N1 | C3 | 0.2° | 0.1° |
| C1 | C2 | C7 | C6 | 1.5° | 0.0° |
| C1 | C2 | C7 | C3 | 179.3° | 179.9° |
| C1 | C2 | C3 | N1 | 0.8° | 0.1° |
| C1 | C2 | C3 | N3 | 179.3° | 180.0° |
| C1 | C2 | C7 | H3 | 178.6° | 180.0° |
| C6 | C7 | C2 | H3 | 180.0° | 179.9° |
| C6 | C7 | C2 | C3 | 179.3° | 179.9° |
| C4 | N1 | C3 | C2 | 0.8° | 0.1° |
| C4 | N1 | C3 | N3 | 179.3° | 180.0° |
| C7 | C2 | C3 | N1 | 179.9° | 180.0° |
| C7 | C2 | C3 | N3 | 0.0° | 0.1° |
| C2 | C7 | C6 | H2 | 179.9° | 179.8° |
| C2 | C3 | N1 | N3 | 180.0° | 179.9° |
| C2 | C3 | N3 | C11 | 168.6° | 180.0° |
| C3 | C2 | C7 | H3 | 0.7° | 0.2° |
| C2 | C3 | N3 | H10 | 70.5° | 0.1° |
| C17 | C15 | C16 | N5 | 179.8° | 179.6° |
| C17 | C15 | C16 | C14 | 179.9° | 180.0° |
| C17 | C15 | N5 | N4 | 179.4° | 179.8° |
| C17 | C15 | C16 | H18 | 0.1° | 0.4° |
| C15 | C17 | H19 | H20 | 120.0° | 120.0° |
| C15 | C17 | H19 | H21 | 120.0° | 120.0° |
| C15 | C17 | H20 | H21 | 120.0° | 120.1° |
| N1 | C3 | N3 | C11 | 11.3° | 0.1° |
| C3 | N1 | C4 | H1 | 179.8° | 180.0° |
| N1 | C3 | N3 | H10 | 109.5° | 180.0° |
| C3 | N3 | C11 | H10 | 120.9° | 179.9° |
| C3 | N3 | C11 | C13 | 146.3° | 155.0° |
| C3 | N3 | C11 | C12 | 92.0° | 84.9° |
| C3 | N3 | C11 | H11 | 28.4° | 35.0° |
| C15 | C16 | C14 | H18 | 180.0° | 179.6° |
| C16 | C15 | N5 | N4 | 0.4° | 0.2° |
| C15 | C16 | C14 | N4 | 0.6° | 0.4° |
| C15 | C16 | C14 | C13 | 180.0° | 179.9° |
| C16 | C15 | C17 | H19 | 179.7° | 90.1° |
| C16 | C15 | C17 | H20 | 60.3° | 150.0° |
| C16 | C15 | C17 | H21 | 59.8° | 29.9° |
| N5 | C15 | C16 | C14 | 0.1° | 0.4° |
| C15 | N5 | N4 | C14 | 0.9° | 0.0° |
| C15 | N5 | N4 | H17 | 179.1° | 180.0° |
| N5 | C15 | C16 | H18 | 179.9° | 179.9° |
| N5 | C15 | C17 | H19 | 0.0° | 90.5° |
| N5 | C15 | C17 | H20 | 120.0° | 29.5° |
| N5 | C15 | C17 | H21 | 120.0° | 149.5° |
| C16 | C14 | N4 | N5 | 1.0° | 0.3° |
| C16 | C14 | N4 | C13 | 179.4° | 179.7° |
| C16 | C14 | C13 | C11 | 4.3° | 85.3° |
| C16 | C14 | C13 | H15 | 115.8° | 154.7° |
| C16 | C14 | C13 | H16 | 124.4° | 34.7° |
| C16 | C14 | N4 | H17 | 179.0° | 179.8° |
| N3 | C11 | C13 | C14 | 75.8° | 65.0° |
| N3 | C11 | C13 | C12 | 123.0° | 120.0° |
| N3 | C11 | C13 | H11 | 118.3° | 120.0° |
| N3 | C11 | C12 | H11 | 120.8° | 120.0° |
| N3 | C11 | C12 | H12 | 180.0° | 180.0° |
| N3 | C11 | C12 | H13 | 60.0° | 59.9° |
| N3 | C11 | C12 | H14 | 60.0° | 60.0° |
| N3 | C11 | C13 | H15 | 44.3° | 175.0° |
| N3 | C11 | C13 | H16 | 164.2° | 55.0° |
| N5 | N4 | C14 | H17 | 180.0° | 180.0° |
| N5 | N4 | C14 | C13 | 179.6° | 180.0° |
| N4 | C14 | C13 | C11 | 174.9° | 95.0° |
| N4 | C14 | C13 | H15 | 65.0° | 25.0° |
| N4 | C14 | C13 | H16 | 54.8° | 145.0° |
| N4 | C14 | C16 | H18 | 179.4° | 180.0° |
| C14 | C13 | C11 | H15 | 120.1° | 120.0° |
| C14 | C13 | C11 | H16 | 120.1° | 120.0° |
| C14 | C13 | C11 | C12 | 161.3° | 175.0° |
| C14 | C13 | C11 | H11 | 42.5° | 55.0° |
| C14 | C13 | H15 | H16 | 119.7° | 120.0° |
| C13 | C14 | N4 | H17 | 0.4° | 0.1° |
| C13 | C14 | C16 | H18 | 0.0° | 0.2° |
| C13 | C11 | C12 | H11 | 118.7° | 120.0° |
| C13 | C11 | N3 | H10 | 92.8° | 25.0° |
| C13 | C11 | C12 | H12 | 59.5° | 59.9° |
| C13 | C11 | C12 | H13 | 179.5° | 180.0° |
| C13 | C11 | C12 | H14 | 60.5° | 60.0° |
| C11 | C13 | H15 | H16 | 119.8° | 120.0° |
| C12 | C11 | N3 | H10 | 28.9° | 95.0° |
| C11 | C12 | H12 | H13 | 120.0° | 120.1° |
| C11 | C12 | H12 | H14 | 120.0° | 120.0° |
| C11 | C12 | H13 | H14 | 120.0° | 120.0° |
| C12 | C11 | C13 | H15 | 78.7° | 54.9° |
| C12 | C11 | C13 | H16 | 41.2° | 65.0° |
| H2 | C6 | C7 | H3 | 0.2° | 0.3° |
| H4 | C9 | H5 | H6 | 120.0° | 120.0° |
| H7 | C10 | H8 | H9 | 120.0° | 120.0° |
| H10 | N3 | C11 | H11 | 149.3° | 145.0° |
| H11 | C11 | C12 | H12 | 59.2° | 60.0° |
| H11 | C11 | C12 | H13 | 60.8° | 60.1° |
| H11 | C11 | C12 | H14 | 179.2° | 180.0° |
| H11 | C11 | C13 | H15 | 162.6° | 65.0° |
| H11 | C11 | C13 | H16 | 77.6° | 175.0° |
| H12 | C12 | H13 | H14 | 120.0° | 120.0° |
| H19 | C17 | H20 | H21 | 119.9° | 119.9° |
