NY0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C12 | sing | 1.51Å | 1.52Å | |
| N3 | C4 | sing | 1.37Å | 1.39Å | |
| N3 | C2 | doub | 1.29Å | 1.32Å | |
| C4 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | N10 | sing | 1.40Å | 1.43Å | |
| C2 | O1 | sing | 1.35Å | 1.37Å | |
| C2 | C11 | sing | 1.51Å | 1.50Å | |
| C12 | N10 | sing | 1.35Å | 1.38Å | |
| C12 | O13 | doub | 1.21Å | 1.23Å | |
| N10 | C11 | sing | 1.47Å | 1.48Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C12 | 113.9° | 109.5° |
| C15 | C14 | H23 | 108.3° | 109.5° |
| C15 | C14 | H26 | 108.3° | 109.4° |
| C14 | C15 | H25 | 109.5° | 109.5° |
| C14 | C15 | H1 | 109.5° | 109.5° |
| C14 | C15 | H24 | 109.5° | 109.5° |
| C6 | C5 | C4 | 120.7° | 119.7° |
| C5 | C6 | C7 | 120.1° | 120.5° |
| C6 | C5 | H17 | 119.7° | 120.1° |
| C5 | C6 | H18 | 119.9° | 119.7° |
| C5 | C4 | N3 | 119.0° | 121.0° |
| C5 | C4 | C9 | 119.0° | 119.4° |
| C4 | C5 | H17 | 119.7° | 120.1° |
| C6 | C7 | C8 | 120.1° | 120.3° |
| C7 | C6 | H18 | 120.0° | 119.7° |
| C6 | C7 | H19 | 120.0° | 119.9° |
| C14 | C12 | N10 | 119.3° | 120.0° |
| C14 | C12 | O13 | 119.7° | 120.0° |
| C12 | C14 | H23 | 108.4° | 109.5° |
| C12 | C14 | H26 | 108.4° | 109.5° |
| C4 | N3 | C2 | 118.2° | 121.8° |
| N3 | C4 | C9 | 122.0° | 119.6° |
| N3 | C2 | O1 | 121.0° | 119.2° |
| N3 | C2 | C11 | 121.9° | 121.7° |
| C4 | C9 | C8 | 119.6° | 120.2° |
| C4 | C9 | N10 | 116.9° | 118.3° |
| C7 | C8 | C9 | 120.5° | 119.8° |
| C8 | C7 | H19 | 119.9° | 119.9° |
| C7 | C8 | H20 | 119.7° | 120.2° |
| C8 | C9 | N10 | 123.5° | 121.5° |
| C9 | C8 | H20 | 119.7° | 120.0° |
| C9 | N10 | C12 | 126.4° | 121.5° |
| C9 | N10 | C11 | 114.7° | 117.1° |
| O1 | C2 | C11 | 117.2° | 119.2° |
| C2 | O1 | H16 | 109.5° | 114.0° |
| C2 | C11 | N10 | 110.6° | 109.0° |
| C2 | C11 | H21 | 109.2° | 109.5° |
| C2 | C11 | H22 | 109.2° | 109.5° |
| N10 | C12 | O13 | 121.0° | 120.0° |
| C12 | N10 | C11 | 118.7° | 121.4° |
| N10 | C11 | H21 | 109.2° | 109.6° |
| N10 | C11 | H22 | 109.2° | 109.7° |
| H21 | C11 | H22 | 109.4° | 109.5° |
| H23 | C14 | H26 | 109.5° | 109.5° |
| H25 | C15 | H1 | 109.5° | 109.4° |
| H25 | C15 | H24 | 109.5° | 109.5° |
| H1 | C15 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C12 | H23 | 120.6° | 120.0° |
| C15 | C14 | C12 | H26 | 120.6° | 119.9° |
| C15 | C14 | C12 | N10 | 166.0° | 179.9° |
| C15 | C14 | C12 | O13 | 13.8° | 0.1° |
| C15 | C14 | H23 | H26 | 118.0° | 120.0° |
| C14 | C15 | H25 | H1 | 120.0° | 120.0° |
| C14 | C15 | H25 | H24 | 120.0° | 120.0° |
| C14 | C15 | H1 | H24 | 120.0° | 120.0° |
| C6 | C5 | C4 | H17 | 180.0° | 180.0° |
| C5 | C6 | C7 | H18 | 180.0° | 180.0° |
| C6 | C5 | C4 | N3 | 180.0° | 179.6° |
| C6 | C5 | C4 | C9 | 0.1° | 0.2° |
| C5 | C6 | C7 | C8 | 0.1° | 0.2° |
| C5 | C6 | C7 | H19 | 179.9° | 179.8° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C5 | C4 | N3 | C9 | 180.0° | 179.8° |
| C5 | C4 | N3 | C2 | 158.5° | 164.9° |
| C5 | C4 | C9 | C8 | 0.1° | 0.4° |
| C5 | C4 | C9 | N10 | 180.0° | 179.5° |
| C4 | C5 | C6 | H18 | 179.9° | 179.9° |
| C6 | C7 | C8 | H19 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C5 | H17 | 179.9° | 179.9° |
| C6 | C7 | C8 | H20 | 179.9° | 179.9° |
| C14 | C12 | N10 | C9 | 15.6° | 180.0° |
| C14 | C12 | N10 | O13 | 179.9° | 179.9° |
| C14 | C12 | N10 | C11 | 158.7° | 0.1° |
| C12 | C14 | H23 | H26 | 118.0° | 120.0° |
| C12 | C14 | C15 | H25 | 180.0° | 59.9° |
| C12 | C14 | C15 | H1 | 60.0° | 60.1° |
| C12 | C14 | C15 | H24 | 60.0° | 180.0° |
| N3 | C4 | C9 | C8 | 180.0° | 179.5° |
| N3 | C4 | C9 | N10 | 0.0° | 0.7° |
| C4 | N3 | C2 | O1 | 171.4° | 179.3° |
| C4 | N3 | C2 | C11 | 8.1° | 0.4° |
| N3 | C4 | C5 | H17 | 0.0° | 0.4° |
| C2 | N3 | C4 | C9 | 21.6° | 15.3° |
| N3 | C2 | O1 | C11 | 179.5° | 179.8° |
| N3 | C2 | C11 | N10 | 23.7° | 27.3° |
| N3 | C2 | C11 | H21 | 143.9° | 92.6° |
| N3 | C2 | C11 | H22 | 96.5° | 147.3° |
| N3 | C2 | O1 | H16 | 0.0° | 0.3° |
| C4 | C9 | C8 | C7 | 0.1° | 0.3° |
| C4 | C9 | C8 | N10 | 179.9° | 179.9° |
| C4 | C9 | N10 | C12 | 141.2° | 151.3° |
| C4 | C9 | N10 | C11 | 33.3° | 28.6° |
| C9 | C4 | C5 | H17 | 179.9° | 179.8° |
| C4 | C9 | C8 | H20 | 179.9° | 179.7° |
| C7 | C8 | C9 | H20 | 180.0° | 179.9° |
| C7 | C8 | C9 | N10 | 180.0° | 179.6° |
| C8 | C7 | C6 | H18 | 179.9° | 179.8° |
| C8 | C9 | N10 | C12 | 38.9° | 28.8° |
| C8 | C9 | N10 | C11 | 146.6° | 151.3° |
| C9 | C8 | C7 | H19 | 179.9° | 180.0° |
| C9 | N10 | C11 | C2 | 43.5° | 40.3° |
| C9 | N10 | C12 | C11 | 174.3° | 179.9° |
| C9 | N10 | C12 | O13 | 164.5° | 0.1° |
| N10 | C9 | C8 | H20 | 0.0° | 0.5° |
| C9 | N10 | C11 | H21 | 163.7° | 79.6° |
| C9 | N10 | C11 | H22 | 76.7° | 160.2° |
| O1 | C2 | C11 | N10 | 156.9° | 152.5° |
| O1 | C2 | C11 | H21 | 36.7° | 87.6° |
| O1 | C2 | C11 | H22 | 82.9° | 32.5° |
| C2 | C11 | N10 | C12 | 131.5° | 139.6° |
| C2 | C11 | N10 | H21 | 120.2° | 119.8° |
| C2 | C11 | N10 | H22 | 120.2° | 119.9° |
| C2 | C11 | H21 | H22 | 119.5° | 120.2° |
| C11 | C2 | O1 | H16 | 179.5° | 180.0° |
| C12 | N10 | C11 | H21 | 11.3° | 100.6° |
| C12 | N10 | C11 | H22 | 108.3° | 19.7° |
| N10 | C12 | C14 | H23 | 45.4° | 59.9° |
| N10 | C12 | C14 | H26 | 73.3° | 60.1° |
| O13 | C12 | N10 | C11 | 21.2° | 180.0° |
| O13 | C12 | C14 | H23 | 134.5° | 119.9° |
| O13 | C12 | C14 | H26 | 106.8° | 120.0° |
| N10 | C11 | H21 | H22 | 119.4° | 120.4° |
| H17 | C5 | C6 | H18 | 0.1° | 0.1° |
| H18 | C6 | C7 | H19 | 0.1° | 0.2° |
| H19 | C7 | C8 | H20 | 0.1° | 0.1° |
| H23 | C14 | C15 | H25 | 59.3° | 180.0° |
| H23 | C14 | C15 | H1 | 60.7° | 60.0° |
| H23 | C14 | C15 | H24 | 179.4° | 60.0° |
| H26 | C14 | C15 | H25 | 59.4° | 60.0° |
| H26 | C14 | C15 | H1 | 179.4° | 180.0° |
| H26 | C14 | C15 | H24 | 60.7° | 60.0° |
| H25 | C15 | H1 | H24 | 120.0° | 120.0° |
