NY4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.47Å | |
| C8 | C10 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.51Å | 1.47Å | |
| C7 | N2 | sing | 1.35Å | 1.36Å | |
| C7 | O1 | doub | 1.21Å | 1.22Å | |
| N2 | C6 | sing | 1.40Å | 1.43Å | |
| C6 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 60.7° | 60.0° |
| C9 | C8 | C10 | 58.6° | 60.0° |
| C9 | C8 | C7 | 117.6° | 117.5° |
| C9 | C8 | H6 | 116.4° | 117.6° |
| C8 | C9 | H15 | 119.9° | 117.5° |
| C8 | C9 | H16 | 119.9° | 117.5° |
| C9 | C10 | C8 | 60.7° | 60.0° |
| C9 | C10 | H7 | 119.9° | 117.4° |
| C9 | C10 | H8 | 119.9° | 117.5° |
| C10 | C9 | H15 | 119.9° | 117.5° |
| C10 | C9 | H16 | 119.9° | 117.5° |
| C10 | C8 | C7 | 117.8° | 117.5° |
| C10 | C8 | H6 | 116.4° | 117.5° |
| C8 | C10 | H7 | 119.9° | 117.5° |
| C8 | C10 | H8 | 119.9° | 117.5° |
| C8 | C7 | N2 | 114.7° | 120.0° |
| C8 | C7 | O1 | 122.3° | 120.0° |
| C7 | C8 | H6 | 117.1° | 115.5° |
| N2 | C7 | O1 | 122.9° | 120.0° |
| C7 | N2 | C6 | 126.4° | 120.0° |
| C7 | N2 | H17 | 116.8° | 120.0° |
| N2 | C6 | C11 | 119.8° | 120.0° |
| N2 | C6 | C5 | 121.2° | 120.1° |
| C6 | N2 | H17 | 116.8° | 120.0° |
| C11 | C6 | C5 | 119.0° | 119.9° |
| C6 | C11 | C12 | 120.2° | 119.9° |
| C6 | C11 | H12 | 119.9° | 120.1° |
| C6 | C5 | C4 | 120.3° | 119.9° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C11 | C12 | C3 | 121.2° | 120.1° |
| C12 | C11 | H12 | 119.9° | 120.0° |
| C11 | C12 | H13 | 119.4° | 120.0° |
| C5 | C4 | C3 | 121.2° | 120.0° |
| C5 | C4 | H4 | 119.4° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C12 | C3 | C4 | 118.1° | 120.2° |
| C12 | C3 | C2 | 121.2° | 119.9° |
| C3 | C12 | H13 | 119.4° | 120.0° |
| C4 | C3 | C2 | 120.6° | 119.9° |
| C3 | C4 | H4 | 119.4° | 119.9° |
| C3 | C2 | N1 | 112.6° | 109.5° |
| C3 | C2 | C1 | 112.7° | 109.5° |
| C3 | C2 | H14 | 106.6° | 109.5° |
| N1 | C2 | C1 | 110.9° | 109.5° |
| C2 | N1 | H1 | 109.5° | 111.0° |
| C2 | N1 | H2 | 109.5° | 111.0° |
| N1 | C2 | H14 | 107.1° | 109.4° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.4° | 109.5° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C1 | C2 | H14 | 106.6° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H7 | C10 | H8 | 109.5° | 115.6° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H15 | 109.7° | 107.5° |
| C8 | C9 | C10 | H16 | 109.6° | 107.5° |
| C9 | C8 | C10 | C7 | 107.0° | 107.5° |
| C9 | C8 | C10 | H6 | 106.2° | 107.6° |
| C9 | C8 | C7 | H6 | 146.3° | 145.8° |
| C9 | C8 | C7 | N2 | 159.2° | 111.3° |
| C9 | C8 | C7 | O1 | 21.1° | 68.6° |
| C8 | C9 | C10 | H7 | 109.7° | 107.5° |
| C8 | C9 | C10 | H8 | 109.7° | 107.5° |
| C8 | C9 | H15 | H16 | 144.3° | 145.7° |
| C9 | C10 | H7 | H8 | 144.3° | 145.6° |
| C10 | C9 | H15 | H16 | 144.4° | 145.7° |
| C10 | C8 | C7 | H6 | 146.6° | 145.6° |
| C10 | C8 | C7 | N2 | 133.6° | 180.0° |
| C10 | C8 | C7 | O1 | 46.0° | 0.1° |
| C8 | C10 | H7 | H8 | 144.4° | 145.8° |
| C8 | C7 | N2 | O1 | 179.6° | 179.9° |
| C8 | C7 | N2 | C6 | 151.1° | 174.7° |
| C7 | C8 | C10 | H7 | 2.6° | 145.0° |
| C7 | C8 | C10 | H8 | 143.3° | 0.1° |
| C7 | C8 | C9 | H15 | 2.4° | 0.0° |
| C7 | C8 | C9 | H16 | 143.0° | 145.0° |
| C8 | C7 | N2 | H17 | 28.9° | 5.2° |
| C7 | N2 | C6 | H17 | 180.0° | 180.0° |
| C7 | N2 | C6 | C11 | 172.8° | 33.2° |
| C7 | N2 | C6 | C5 | 7.5° | 146.7° |
| N2 | C7 | C8 | H6 | 12.9° | 34.4° |
| O1 | C7 | N2 | C6 | 29.2° | 5.3° |
| O1 | C7 | C8 | H6 | 167.4° | 145.6° |
| O1 | C7 | N2 | H17 | 150.8° | 174.7° |
| N2 | C6 | C11 | C5 | 179.7° | 179.9° |
| N2 | C6 | C11 | C12 | 179.9° | 180.0° |
| N2 | C6 | C5 | C4 | 180.0° | 179.9° |
| N2 | C6 | C5 | H5 | 0.1° | 0.0° |
| N2 | C6 | C11 | H12 | 0.1° | 0.1° |
| C6 | C11 | C12 | H12 | 180.0° | 179.9° |
| C11 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | C11 | C12 | C3 | 0.3° | 0.1° |
| C11 | C6 | C5 | H5 | 179.6° | 179.9° |
| C6 | C11 | C12 | H13 | 179.7° | 180.0° |
| C11 | C6 | N2 | H17 | 7.2° | 146.7° |
| C5 | C6 | C11 | C12 | 0.4° | 0.1° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | H4 | 179.8° | 179.7° |
| C5 | C6 | C11 | H12 | 179.6° | 180.0° |
| C5 | C6 | N2 | H17 | 172.5° | 33.3° |
| C11 | C12 | C3 | H13 | 180.0° | 179.9° |
| C11 | C12 | C3 | C4 | 0.3° | 0.1° |
| C11 | C12 | C3 | C2 | 179.8° | 179.7° |
| C5 | C4 | C3 | C12 | 0.2° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 179.8° | 179.7° |
| C12 | C3 | C4 | C2 | 179.5° | 179.7° |
| C12 | C3 | C2 | N1 | 176.7° | 40.3° |
| C12 | C3 | C2 | C1 | 50.3° | 79.7° |
| C12 | C3 | C4 | H4 | 179.8° | 179.6° |
| C3 | C12 | C11 | H12 | 179.7° | 180.0° |
| C12 | C3 | C2 | H14 | 66.2° | 160.3° |
| C4 | C3 | C2 | N1 | 3.8° | 140.0° |
| C4 | C3 | C2 | C1 | 130.2° | 100.0° |
| C3 | C4 | C5 | H5 | 179.7° | 179.9° |
| C4 | C3 | C12 | H13 | 179.8° | 180.0° |
| C4 | C3 | C2 | H14 | 113.3° | 20.1° |
| C3 | C2 | N1 | C1 | 127.3° | 120.0° |
| C3 | C2 | N1 | H14 | 116.8° | 120.0° |
| C3 | C2 | C1 | H14 | 116.5° | 120.0° |
| C3 | C2 | N1 | H1 | 180.0° | 60.0° |
| C3 | C2 | N1 | H2 | 60.0° | 176.0° |
| C2 | C3 | C4 | H4 | 0.3° | 0.0° |
| C3 | C2 | C1 | H9 | 180.0° | 60.0° |
| C3 | C2 | C1 | H10 | 60.0° | 60.0° |
| C3 | C2 | C1 | H11 | 60.0° | 180.0° |
| C2 | C3 | C12 | H13 | 0.2° | 0.4° |
| N1 | C2 | C1 | H14 | 116.2° | 120.0° |
| C2 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C2 | C1 | H9 | 52.7° | 60.0° |
| N1 | C2 | C1 | H10 | 67.3° | 180.0° |
| N1 | C2 | C1 | H11 | 172.7° | 60.0° |
| C1 | C2 | N1 | H1 | 52.6° | 60.0° |
| C1 | C2 | N1 | H2 | 172.7° | 64.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.1° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| H1 | N1 | C2 | H14 | 63.3° | 180.0° |
| H2 | N1 | C2 | H14 | 56.8° | 56.0° |
| H4 | C4 | C5 | H5 | 0.3° | 0.4° |
| H6 | C8 | C10 | H7 | 144.2° | 0.2° |
| H6 | C8 | C10 | H8 | 3.4° | 144.9° |
| H6 | C8 | C9 | H15 | 144.2° | 145.1° |
| H6 | C8 | C9 | H16 | 3.5° | 0.0° |
| H7 | C10 | C9 | H15 | 0.0° | 145.0° |
| H7 | C10 | C9 | H16 | 140.7° | 0.0° |
| H8 | C10 | C9 | H15 | 140.6° | 0.0° |
| H8 | C10 | C9 | H16 | 0.0° | 145.0° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H9 | C1 | C2 | H14 | 63.5° | 180.0° |
| H10 | C1 | C2 | H14 | 176.5° | 60.0° |
| H11 | C1 | C2 | H14 | 56.5° | 60.0° |
| H12 | C11 | C12 | H13 | 0.3° | 0.1° |
