NY9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C9 | doub | 1.22Å | 1.21Å | |
| C1 | C | sing | 1.53Å | 1.48Å | |
| C1 | N | sing | 1.47Å | 1.45Å | |
| O | C9 | sing | 1.34Å | 1.37Å | |
| O | C8 | sing | 1.35Å | 1.38Å | |
| C9 | C10 | sing | 1.41Å | 1.46Å | |
| C22 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| N | C4 | sing | 1.39Å | 1.39Å | |
| N | C2 | sing | 1.46Å | 1.51Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C10 | C20 | doub | 1.36Å | 1.38Å | |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C7 | C20 | sing | 1.46Å | 1.46Å | |
| C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C12 | N1 | sing | 1.46Å | 1.46Å | |
| C5 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| N1 | C13 | sing | 1.35Å | 1.36Å | |
| C13 | O1 | doub | 1.22Å | 1.22Å | |
| C13 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C14 | sing | 1.46Å | 1.46Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| N3 | C17 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.08Å | 1.08Å | |
| C18 | H26 | sing | 1.08Å | 1.08Å | |
| C17 | H27 | sing | 1.08Å | 1.08Å | |
| C16 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C9 | O | 116.8° | 119.2° |
| O2 | C9 | C10 | 125.2° | 119.1° |
| C | C1 | N | 104.5° | 109.5° |
| C | C1 | H7 | 110.7° | 109.4° |
| C | C1 | H8 | 110.7° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | N | C4 | 121.5° | 120.0° |
| C1 | N | C2 | 115.2° | 120.0° |
| N | C1 | H7 | 110.7° | 109.5° |
| N | C1 | H8 | 110.7° | 109.5° |
| C9 | O | C8 | 121.8° | 121.5° |
| O | C9 | C10 | 118.0° | 121.7° |
| O | C8 | C22 | 116.1° | 120.8° |
| O | C8 | C7 | 121.4° | 119.9° |
| C9 | C10 | C11 | 113.7° | 120.1° |
| C9 | C10 | C20 | 121.9° | 119.8° |
| C8 | C22 | C4 | 120.4° | 119.8° |
| C22 | C8 | C7 | 122.5° | 119.4° |
| C8 | C22 | H1 | 119.8° | 120.1° |
| C22 | C4 | N | 120.8° | 119.8° |
| C22 | C4 | C5 | 117.6° | 120.5° |
| C4 | C22 | H1 | 119.8° | 120.1° |
| C8 | C7 | C20 | 119.2° | 118.9° |
| C8 | C7 | C6 | 117.1° | 120.1° |
| C4 | N | C2 | 122.7° | 120.0° |
| N | C4 | C5 | 120.9° | 119.7° |
| N | C2 | C3 | 112.4° | 109.5° |
| N | C2 | H2 | 108.7° | 109.5° |
| N | C2 | H3 | 108.7° | 109.5° |
| C10 | C11 | C12 | 106.1° | 109.5° |
| C11 | C10 | C20 | 124.3° | 120.1° |
| C10 | C11 | H17 | 110.3° | 109.5° |
| C10 | C11 | H18 | 110.3° | 109.4° |
| C11 | C12 | N1 | 112.8° | 109.5° |
| C12 | C11 | H17 | 110.3° | 109.5° |
| C12 | C11 | H18 | 110.3° | 109.5° |
| C11 | C12 | H19 | 108.6° | 109.4° |
| C11 | C12 | H20 | 108.7° | 109.5° |
| C10 | C20 | C7 | 117.4° | 118.2° |
| C10 | C20 | C21 | 123.6° | 120.9° |
| C4 | C5 | C6 | 121.0° | 120.4° |
| C4 | C5 | H16 | 119.5° | 119.8° |
| C3 | C2 | H2 | 108.7° | 109.4° |
| C3 | C2 | H3 | 108.7° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C20 | C7 | C6 | 123.7° | 121.0° |
| C7 | C20 | C21 | 118.8° | 120.9° |
| C7 | C6 | C5 | 121.4° | 119.8° |
| C7 | C6 | H15 | 119.3° | 120.1° |
| C20 | C21 | H12 | 109.5° | 109.5° |
| C20 | C21 | H13 | 109.5° | 109.4° |
| C20 | C21 | H14 | 109.5° | 109.5° |
| C12 | N1 | C13 | 122.3° | 120.0° |
| N1 | C12 | H19 | 108.6° | 109.5° |
| N1 | C12 | H20 | 108.6° | 109.5° |
| C12 | N1 | H21 | 118.8° | 120.0° |
| C5 | C6 | H15 | 119.3° | 120.1° |
| C6 | C5 | H16 | 119.5° | 119.8° |
| N1 | C13 | O1 | 121.9° | 120.0° |
| N1 | C13 | N2 | 115.5° | 120.0° |
| C13 | N1 | H21 | 118.8° | 120.0° |
| O1 | C13 | N2 | 122.6° | 120.0° |
| C13 | N2 | C14 | 123.3° | 120.0° |
| C13 | N2 | H22 | 118.4° | 120.0° |
| N2 | C14 | C15 | 113.4° | 109.5° |
| C14 | N2 | H22 | 118.3° | 120.0° |
| N2 | C14 | H23 | 108.5° | 109.4° |
| N2 | C14 | H24 | 108.5° | 109.5° |
| C14 | C15 | C16 | 121.3° | 120.5° |
| C14 | C15 | C19 | 121.7° | 120.4° |
| C15 | C14 | H23 | 108.5° | 109.4° |
| C15 | C14 | H24 | 108.5° | 109.5° |
| C16 | C15 | C19 | 117.0° | 119.2° |
| C15 | C16 | N3 | 124.2° | 120.8° |
| C15 | C16 | H28 | 117.9° | 119.6° |
| C15 | C19 | C18 | 120.2° | 118.4° |
| C15 | C19 | H25 | 119.9° | 120.8° |
| C16 | N3 | C17 | 117.3° | 121.7° |
| N3 | C16 | H28 | 117.9° | 119.6° |
| C19 | C18 | C17 | 118.3° | 119.2° |
| C18 | C19 | H25 | 119.9° | 120.8° |
| C19 | C18 | H26 | 120.9° | 120.4° |
| N3 | C17 | C18 | 123.1° | 120.8° |
| N3 | C17 | H27 | 118.4° | 119.6° |
| C17 | C18 | H26 | 120.9° | 120.4° |
| C18 | C17 | H27 | 118.5° | 119.6° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.4° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.4° |
| H9 | C | H11 | 109.4° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
| H12 | C21 | H13 | 109.4° | 109.4° |
| H12 | C21 | H14 | 109.5° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.5° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| H19 | C12 | H20 | 109.5° | 109.5° |
| H23 | C14 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C9 | O | C10 | 178.3° | 179.7° |
| O2 | C9 | O | C8 | 176.7° | 180.0° |
| O2 | C9 | C10 | C11 | 4.2° | 0.0° |
| O2 | C9 | C10 | C20 | 179.0° | 180.0° |
| C | C1 | N | H7 | 119.2° | 120.0° |
| C | C1 | N | H8 | 119.2° | 120.0° |
| C | C1 | N | C4 | 86.8° | 90.0° |
| C | C1 | N | C2 | 101.4° | 90.0° |
| C | C1 | H7 | H8 | 122.3° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | N | C4 | C22 | 2.1° | 0.0° |
| C1 | N | C4 | C2 | 171.2° | 180.0° |
| C1 | N | C4 | C5 | 167.8° | 180.0° |
| C1 | N | C2 | C3 | 115.0° | 90.0° |
| C1 | N | C2 | H2 | 124.6° | 30.0° |
| C1 | N | C2 | H3 | 5.4° | 150.0° |
| N | C1 | H7 | H8 | 122.3° | 120.0° |
| N | C1 | C | H9 | 180.0° | 180.0° |
| N | C1 | C | H10 | 60.0° | 60.0° |
| N | C1 | C | H11 | 60.0° | 60.0° |
| C9 | O | C8 | C22 | 179.4° | 180.0° |
| C9 | O | C8 | C7 | 3.4° | 0.0° |
| O | C9 | C10 | C11 | 173.9° | 179.7° |
| O | C9 | C10 | C20 | 2.9° | 0.2° |
| C8 | O | C9 | C10 | 1.6° | 0.3° |
| O | C8 | C22 | C7 | 177.2° | 180.0° |
| O | C8 | C22 | C4 | 178.4° | 180.0° |
| O | C8 | C7 | C20 | 0.8° | 0.2° |
| O | C8 | C7 | C6 | 178.3° | 180.0° |
| O | C8 | C22 | H1 | 1.6° | 0.0° |
| C9 | C10 | C11 | C20 | 176.7° | 180.0° |
| C9 | C10 | C11 | C12 | 78.2° | 85.0° |
| C9 | C10 | C20 | C7 | 5.3° | 0.0° |
| C9 | C10 | C20 | C21 | 170.0° | 180.0° |
| C9 | C10 | C11 | H17 | 41.3° | 35.0° |
| C9 | C10 | C11 | H18 | 162.4° | 155.0° |
| C8 | C22 | C4 | H1 | 180.0° | 180.0° |
| C8 | C22 | C4 | N | 169.9° | 180.0° |
| C8 | C22 | C4 | C5 | 0.4° | 0.1° |
| C22 | C8 | C7 | C20 | 177.8° | 179.8° |
| C22 | C8 | C7 | C6 | 1.2° | 0.0° |
| C4 | C22 | C8 | C7 | 1.2° | 0.0° |
| C22 | C4 | N | C5 | 170.0° | 180.0° |
| C22 | C4 | N | C2 | 173.4° | 180.0° |
| C22 | C4 | C5 | C6 | 0.3° | 0.1° |
| C22 | C4 | C5 | H16 | 179.7° | 180.0° |
| C8 | C7 | C20 | C10 | 3.5° | 0.2° |
| C8 | C7 | C20 | C6 | 179.0° | 179.8° |
| C8 | C7 | C20 | C21 | 172.1° | 179.8° |
| C8 | C7 | C6 | C5 | 0.5° | 0.0° |
| C7 | C8 | C22 | H1 | 178.8° | 180.0° |
| C8 | C7 | C6 | H15 | 179.5° | 180.0° |
| C4 | N | C2 | C3 | 73.3° | 90.0° |
| N | C4 | C5 | C6 | 170.6° | 180.0° |
| N | C4 | C22 | H1 | 10.1° | 0.0° |
| C4 | N | C2 | H2 | 47.2° | 150.0° |
| C4 | N | C2 | H3 | 166.3° | 30.0° |
| C4 | N | C1 | H7 | 32.4° | 150.0° |
| C4 | N | C1 | H8 | 154.0° | 30.0° |
| N | C4 | C5 | H16 | 9.4° | 0.1° |
| C2 | N | C4 | C5 | 3.4° | 0.1° |
| N | C2 | C3 | H2 | 120.4° | 120.0° |
| N | C2 | C3 | H3 | 120.4° | 120.0° |
| N | C2 | H2 | H3 | 118.7° | 120.0° |
| N | C2 | C3 | H4 | 180.0° | 180.0° |
| N | C2 | C3 | H5 | 60.0° | 60.0° |
| N | C2 | C3 | H6 | 60.0° | 60.0° |
| C2 | N | C1 | H7 | 139.4° | 30.0° |
| C2 | N | C1 | H8 | 17.8° | 150.0° |
| C10 | C11 | C12 | H17 | 119.5° | 120.0° |
| C10 | C11 | C12 | H18 | 119.4° | 120.0° |
| C11 | C10 | C20 | C7 | 171.2° | 180.0° |
| C11 | C10 | C20 | C21 | 13.5° | 0.1° |
| C10 | C11 | C12 | N1 | 40.3° | 180.0° |
| C10 | C11 | H17 | H18 | 121.6° | 119.9° |
| C10 | C11 | C12 | H19 | 80.2° | 60.0° |
| C10 | C11 | C12 | H20 | 160.7° | 60.0° |
| C12 | C11 | C10 | C20 | 105.1° | 95.0° |
| C11 | C12 | N1 | H19 | 120.5° | 120.0° |
| C11 | C12 | N1 | H20 | 120.5° | 120.0° |
| C11 | C12 | N1 | C13 | 118.2° | 180.0° |
| C12 | C11 | H17 | H18 | 121.6° | 120.0° |
| C11 | C12 | H19 | H20 | 118.5° | 120.0° |
| C11 | C12 | N1 | H21 | 61.8° | 0.0° |
| C10 | C20 | C7 | C21 | 175.5° | 179.9° |
| C10 | C20 | C7 | C6 | 177.5° | 180.0° |
| C10 | C20 | C21 | H12 | 180.0° | 90.0° |
| C10 | C20 | C21 | H13 | 60.0° | 150.0° |
| C10 | C20 | C21 | H14 | 60.0° | 30.1° |
| C20 | C10 | C11 | H17 | 135.4° | 145.0° |
| C20 | C10 | C11 | H18 | 14.3° | 25.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.1° |
| C4 | C5 | C6 | H16 | 180.0° | 179.9° |
| C5 | C4 | C22 | H1 | 179.6° | 180.0° |
| C4 | C5 | C6 | H15 | 179.7° | 179.9° |
| C3 | C2 | H2 | H3 | 118.7° | 120.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C20 | C7 | C6 | C5 | 178.5° | 179.7° |
| C7 | C20 | C21 | H12 | 4.8° | 89.9° |
| C7 | C20 | C21 | H13 | 115.2° | 30.0° |
| C7 | C20 | C21 | H14 | 124.8° | 150.0° |
| C20 | C7 | C6 | H15 | 1.4° | 0.3° |
| C6 | C7 | C20 | C21 | 6.9° | 0.0° |
| C7 | C6 | C5 | H15 | 180.0° | 180.0° |
| C7 | C6 | C5 | H16 | 179.7° | 180.0° |
| C20 | C21 | H12 | H13 | 120.0° | 119.9° |
| C20 | C21 | H12 | H14 | 120.0° | 120.1° |
| C20 | C21 | H13 | H14 | 120.0° | 120.0° |
| C12 | N1 | C13 | H21 | 180.0° | 180.0° |
| C12 | N1 | C13 | O1 | 4.4° | 0.0° |
| C12 | N1 | C13 | N2 | 175.3° | 180.0° |
| N1 | C12 | C11 | H17 | 159.7° | 60.0° |
| N1 | C12 | C11 | H18 | 79.2° | 60.0° |
| N1 | C12 | H19 | H20 | 118.5° | 120.0° |
| N1 | C13 | O1 | N2 | 179.7° | 179.9° |
| N1 | C13 | N2 | C14 | 178.4° | 180.0° |
| C13 | N1 | C12 | H19 | 121.3° | 60.0° |
| C13 | N1 | C12 | H20 | 2.3° | 60.0° |
| N1 | C13 | N2 | H22 | 1.6° | 0.1° |
| O1 | C13 | N2 | C14 | 1.9° | 0.1° |
| O1 | C13 | N1 | H21 | 175.6° | 179.9° |
| O1 | C13 | N2 | H22 | 178.1° | 180.0° |
| C13 | N2 | C14 | H22 | 180.0° | 179.9° |
| C13 | N2 | C14 | C15 | 71.8° | 180.0° |
| N2 | C13 | N1 | H21 | 4.7° | 0.0° |
| C13 | N2 | C14 | H23 | 48.7° | 60.0° |
| C13 | N2 | C14 | H24 | 167.6° | 60.0° |
| N2 | C14 | C15 | H23 | 120.6° | 120.0° |
| N2 | C14 | C15 | H24 | 120.6° | 120.1° |
| N2 | C14 | C15 | C16 | 68.0° | 89.9° |
| N2 | C14 | C15 | C19 | 108.3° | 89.8° |
| N2 | C14 | H23 | H24 | 118.2° | 120.0° |
| C14 | C15 | C16 | C19 | 176.4° | 179.7° |
| C14 | C15 | C16 | N3 | 175.2° | 179.7° |
| C14 | C15 | C19 | C18 | 175.1° | 180.0° |
| C15 | C14 | N2 | H22 | 108.2° | 0.1° |
| C15 | C14 | H23 | H24 | 118.2° | 120.0° |
| C14 | C15 | C19 | H25 | 4.9° | 0.0° |
| C14 | C15 | C16 | H28 | 4.8° | 0.0° |
| C15 | C16 | N3 | H28 | 180.0° | 179.7° |
| C16 | C15 | C19 | C18 | 1.3° | 0.3° |
| C15 | C16 | N3 | C17 | 0.2° | 0.7° |
| C16 | C15 | C14 | H23 | 171.4° | 30.0° |
| C16 | C15 | C14 | H24 | 52.5° | 150.0° |
| C16 | C15 | C19 | H25 | 178.6° | 179.7° |
| C19 | C15 | C16 | N3 | 1.2° | 0.6° |
| C15 | C19 | C18 | H25 | 180.0° | 180.0° |
| C15 | C19 | C18 | C17 | 0.5° | 0.0° |
| C19 | C15 | C14 | H23 | 12.3° | 150.3° |
| C19 | C15 | C14 | H24 | 131.2° | 30.3° |
| C15 | C19 | C18 | H26 | 179.5° | 180.0° |
| C19 | C15 | C16 | H28 | 178.8° | 179.7° |
| C16 | N3 | C17 | C18 | 0.8° | 0.4° |
| C16 | N3 | C17 | H27 | 179.2° | 179.6° |
| C19 | C18 | C17 | N3 | 0.7° | 0.0° |
| C19 | C18 | C17 | H26 | 180.0° | 180.0° |
| C19 | C18 | C17 | H27 | 179.3° | 180.0° |
| N3 | C17 | C18 | H27 | 180.0° | 180.0° |
| N3 | C17 | C18 | H26 | 179.3° | 179.9° |
| C17 | N3 | C16 | H28 | 179.8° | 179.6° |
| C17 | C18 | C19 | H25 | 179.5° | 180.0° |
| H2 | C2 | C3 | H4 | 59.6° | 60.0° |
| H2 | C2 | C3 | H5 | 179.6° | 180.0° |
| H2 | C2 | C3 | H6 | 60.4° | 60.0° |
| H3 | C2 | C3 | H4 | 59.6° | 60.0° |
| H3 | C2 | C3 | H5 | 60.4° | 60.0° |
| H3 | C2 | C3 | H6 | 179.6° | 180.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H7 | C1 | C | H9 | 60.8° | 60.0° |
| H7 | C1 | C | H10 | 59.2° | 180.0° |
| H7 | C1 | C | H11 | 179.2° | 60.0° |
| H8 | C1 | C | H9 | 60.8° | 60.0° |
| H8 | C1 | C | H10 | 179.2° | 60.0° |
| H8 | C1 | C | H11 | 59.2° | 180.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H12 | C21 | H13 | H14 | 120.0° | 120.0° |
| H15 | C6 | C5 | H16 | 0.3° | 0.0° |
| H17 | C11 | C12 | H19 | 39.2° | 180.0° |
| H17 | C11 | C12 | H20 | 79.8° | 60.0° |
| H18 | C11 | C12 | H19 | 160.3° | 60.0° |
| H18 | C11 | C12 | H20 | 41.3° | 180.0° |
| H19 | C12 | N1 | H21 | 58.7° | 119.9° |
| H20 | C12 | N1 | H21 | 177.7° | 120.1° |
| H22 | N2 | C14 | H23 | 131.3° | 120.0° |
| H22 | N2 | C14 | H24 | 12.4° | 120.0° |
| H25 | C19 | C18 | H26 | 0.5° | 0.1° |
| H26 | C18 | C17 | H27 | 0.7° | 0.1° |
