46Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C4 | sing | 1.38Å | 1.34Å | |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| N | C3 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
| C14 | C3 | sing | 1.51Å | 1.49Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.43Å | 1.44Å | |
| C5 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | 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 | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | N1 | trip | 1.14Å | 93.93Å | |
| N2 | C7 | sing | 1.47Å | 91.82Å | |
| C7 | C8 | sing | 1.53Å | 0.00Å | |
| C8 | C9 | sing | 1.53Å | 0.00Å | |
| C9 | N3 | sing | 1.47Å | 0.00Å | |
| N3 | C11 | sing | 1.47Å | 0.00Å | |
| C11 | C12 | sing | 1.53Å | 0.00Å | |
| C12 | O1 | sing | 1.43Å | 0.00Å | |
| O1 | C15 | sing | 1.43Å | 0.00Å | |
| C15 | C16 | sing | 1.53Å | 0.00Å | |
| C16 | N3 | sing | 1.47Å | 0.00Å | |
| C7 | H1 | sing | 1.09Å | 0.00Å | |
| C7 | H2 | sing | 1.09Å | 0.00Å | |
| C8 | H3 | sing | 1.09Å | 0.00Å | |
| C8 | H5 | sing | 1.09Å | 0.00Å | |
| C9 | H13 | sing | 1.09Å | 0.00Å | |
| C9 | H14 | sing | 1.09Å | 0.00Å | |
| C11 | H15 | sing | 1.09Å | 0.00Å | |
| C11 | H16 | sing | 1.09Å | 0.00Å | |
| C12 | H17 | sing | 1.09Å | 0.00Å | |
| C12 | H18 | sing | 1.09Å | 0.00Å | |
| C15 | H19 | sing | 1.09Å | 0.00Å | |
| C15 | H20 | sing | 1.09Å | 0.00Å | |
| C16 | H21 | sing | 1.09Å | 0.00Å | |
| C16 | H22 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C4 | N | 119.0° | 119.8° |
| N2 | C4 | C5 | 117.3° | 119.8° |
| C4 | N2 | H4 | 114.2° | 120.1° |
| C4 | N2 | C7 | 89.6° | 120.0° |
| C4 | N | C3 | 118.4° | 121.8° |
| N | C4 | C5 | 123.7° | 120.3° |
| N | C3 | C14 | 116.8° | 119.4° |
| N | C3 | C2 | 120.9° | 121.3° |
| C4 | C5 | C6 | 122.8° | 120.6° |
| C4 | C5 | C1 | 117.4° | 118.8° |
| C14 | C3 | C2 | 122.3° | 119.4° |
| C3 | C14 | H6 | 109.5° | 109.4° |
| C3 | C14 | H7 | 109.5° | 109.5° |
| C3 | C14 | H8 | 109.5° | 109.5° |
| C3 | C2 | C1 | 122.1° | 119.5° |
| C3 | C2 | H12 | 119.0° | 120.3° |
| C6 | C5 | C1 | 119.8° | 120.6° |
| C5 | C6 | N1 | 42.6° | 179.9° |
| C5 | C1 | C2 | 117.6° | 118.4° |
| C5 | C1 | C | 121.6° | 120.8° |
| C2 | C1 | C | 120.8° | 120.8° |
| C1 | C2 | H12 | 119.0° | 120.2° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.4° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| H4 | N2 | C7 | 114.2° | 120.0° |
| H6 | C14 | H7 | 109.5° | 109.4° |
| H6 | C14 | H8 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H9 | C | H10 | 109.4° | 109.5° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
| N2 | C7 | C8 | 90.0° | 109.5° |
| N2 | C7 | H1 | 90.0° | 109.5° |
| N2 | C7 | H2 | 90.0° | 109.5° |
| C7 | C8 | C9 | 90.0° | 109.4° |
| C8 | C7 | H1 | 90.0° | 109.5° |
| C8 | C7 | H2 | 90.0° | 109.4° |
| C7 | C8 | H3 | 90.0° | 109.5° |
| C7 | C8 | H5 | 90.0° | 109.4° |
| C8 | C9 | N3 | 90.0° | 109.4° |
| C9 | C8 | H3 | 90.0° | 109.5° |
| C9 | C8 | H5 | 90.0° | 109.5° |
| C8 | C9 | H13 | 90.0° | 109.5° |
| C8 | C9 | H14 | 90.0° | 109.5° |
| C9 | N3 | C11 | 90.0° | 111.0° |
| C9 | N3 | C16 | 90.0° | 111.0° |
| N3 | C9 | H13 | 90.0° | 109.4° |
| N3 | C9 | H14 | 90.0° | 109.5° |
| N3 | C11 | C12 | 90.0° | 109.3° |
| C11 | N3 | C16 | 90.0° | 110.7° |
| N3 | C11 | H15 | 90.0° | 109.5° |
| N3 | C11 | H16 | 90.0° | 109.5° |
| C11 | C12 | O1 | 90.0° | 109.2° |
| C12 | C11 | H15 | 90.0° | 109.5° |
| C12 | C11 | H16 | 90.0° | 109.5° |
| C11 | C12 | H17 | 90.0° | 109.5° |
| C11 | C12 | H18 | 90.0° | 109.5° |
| C12 | O1 | C15 | 90.0° | 113.7° |
| O1 | C12 | H17 | 90.0° | 109.5° |
| O1 | C12 | H18 | 90.0° | 109.5° |
| O1 | C15 | C16 | 90.0° | 109.3° |
| O1 | C15 | H19 | 90.0° | 109.5° |
| O1 | C15 | H20 | 90.0° | 109.5° |
| C15 | C16 | N3 | 90.0° | 109.3° |
| C16 | C15 | H19 | 90.0° | 109.5° |
| C16 | C15 | H20 | 90.0° | 109.5° |
| C15 | C16 | H21 | 90.0° | 109.5° |
| C15 | C16 | H22 | 90.0° | 109.5° |
| N3 | C16 | H21 | 90.0° | 109.5° |
| N3 | C16 | H22 | 90.0° | 109.5° |
| H1 | C7 | H2 | 90.0° | 109.4° |
| H3 | C8 | H5 | 90.0° | 109.5° |
| H13 | C9 | H14 | 90.0° | 109.5° |
| H15 | C11 | H16 | 90.0° | 109.5° |
| H17 | C12 | H18 | 90.0° | 109.6° |
| H19 | C15 | H20 | 90.0° | 109.5° |
| H21 | C16 | H22 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C4 | N | C5 | 179.3° | 179.6° |
| N2 | C4 | N | C3 | 178.9° | 179.6° |
| N2 | C4 | C5 | C6 | 1.6° | 0.1° |
| N2 | C4 | C5 | C1 | 178.7° | 180.0° |
| C4 | N2 | H4 | C7 | 101.1° | 179.9° |
| C4 | N2 | C7 | C8 | 90.0° | 179.9° |
| C4 | N2 | C7 | H1 | 90.0° | 60.0° |
| C4 | N2 | C7 | H2 | 90.0° | 60.0° |
| C4 | N | C3 | C14 | 179.7° | 180.0° |
| C4 | N | C3 | C2 | 0.2° | 0.6° |
| N | C4 | C5 | C6 | 179.0° | 179.8° |
| N | C4 | C5 | C1 | 0.6° | 0.3° |
| N | C4 | N2 | H4 | 83.2° | 179.7° |
| N | C4 | N2 | C7 | 33.3° | 0.3° |
| C3 | N | C4 | C5 | 0.4° | 0.0° |
| N | C3 | C14 | C2 | 179.9° | 179.4° |
| N | C3 | C2 | C1 | 0.5° | 0.8° |
| N | C3 | C14 | H6 | 0.0° | 90.1° |
| N | C3 | C14 | H7 | 120.0° | 150.0° |
| N | C3 | C14 | H8 | 120.0° | 29.9° |
| N | C3 | C2 | H12 | 179.5° | 179.4° |
| C4 | C5 | C6 | C1 | 179.6° | 179.9° |
| C4 | C5 | C1 | C2 | 0.3° | 0.1° |
| C4 | C5 | C1 | C | 179.7° | 179.9° |
| C5 | C4 | N2 | H4 | 97.4° | 0.1° |
| C4 | C5 | C6 | N1 | 52.2° | 119.5° |
| C5 | C4 | N2 | C7 | 146.1° | 180.0° |
| C14 | C3 | C2 | C1 | 179.4° | 179.8° |
| C3 | C14 | H6 | H7 | 120.0° | 119.9° |
| C3 | C14 | H6 | H8 | 120.0° | 120.1° |
| C3 | C14 | H7 | H8 | 120.0° | 120.1° |
| C14 | C3 | C2 | H12 | 0.6° | 0.0° |
| C3 | C2 | C1 | C5 | 0.3° | 0.5° |
| C3 | C2 | C1 | H12 | 180.0° | 179.8° |
| C3 | C2 | C1 | C | 179.2° | 179.5° |
| C2 | C3 | C14 | H6 | 179.9° | 90.5° |
| C2 | C3 | C14 | H7 | 60.1° | 29.4° |
| C2 | C3 | C14 | H8 | 59.9° | 149.5° |
| C6 | C5 | C1 | C2 | 179.4° | 180.0° |
| C6 | C5 | C1 | C | 0.1° | 0.0° |
| C5 | C1 | C2 | C | 179.5° | 180.0° |
| C5 | C1 | C | H9 | 89.7° | 90.0° |
| C5 | C1 | C | H10 | 150.3° | 150.0° |
| C5 | C1 | C | H11 | 30.3° | 30.0° |
| C5 | C1 | C2 | H12 | 179.7° | 179.8° |
| C1 | C5 | C6 | N1 | 128.2° | 60.4° |
| C2 | C1 | C | H9 | 89.7° | 90.0° |
| C2 | C1 | C | H10 | 30.2° | 30.1° |
| C2 | C1 | C | H11 | 150.2° | 150.0° |
| C1 | C | H9 | H10 | 120.0° | 120.1° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C | C1 | C2 | H12 | 0.8° | 0.2° |
| H4 | N2 | C7 | C8 | 90.0° | 0.0° |
| H4 | N2 | C7 | H1 | 90.0° | 120.1° |
| H4 | N2 | C7 | H2 | 90.0° | 120.0° |
| H6 | C14 | H7 | H8 | 120.0° | 120.0° |
| H9 | C | H10 | H11 | 120.0° | 119.9° |
| N2 | C7 | C8 | H1 | 90.0° | 120.0° |
| N2 | C7 | C8 | H2 | 90.0° | 120.0° |
| N2 | C7 | C8 | C9 | 90.0° | 180.0° |
| N2 | C7 | H1 | H2 | 90.0° | 120.0° |
| N2 | C7 | C8 | H3 | 90.0° | 60.0° |
| N2 | C7 | C8 | H5 | 90.0° | 60.0° |
| C7 | C8 | C9 | H3 | 90.0° | 120.0° |
| C7 | C8 | C9 | H5 | 90.0° | 119.9° |
| C7 | C8 | C9 | N3 | 90.0° | 179.9° |
| C8 | C7 | H1 | H2 | 90.0° | 120.0° |
| C7 | C8 | H3 | H5 | 90.0° | 120.0° |
| C7 | C8 | C9 | H13 | 90.0° | 60.0° |
| C7 | C8 | C9 | H14 | 90.0° | 60.1° |
| C8 | C9 | N3 | H13 | 90.0° | 120.0° |
| C8 | C9 | N3 | H14 | 90.0° | 120.0° |
| C8 | C9 | N3 | C11 | 90.0° | 170.0° |
| C8 | C9 | N3 | C16 | 90.0° | 46.3° |
| C9 | C8 | C7 | H1 | 90.0° | 60.0° |
| C9 | C8 | C7 | H2 | 90.0° | 60.0° |
| C9 | C8 | H3 | H5 | 90.0° | 120.0° |
| C8 | C9 | H13 | H14 | 90.0° | 120.1° |
| C9 | N3 | C11 | C16 | 90.0° | 123.8° |
| C9 | N3 | C11 | C12 | 90.0° | 177.5° |
| C9 | N3 | C16 | C15 | 90.0° | 177.6° |
| N3 | C9 | C8 | H3 | 90.0° | 60.0° |
| N3 | C9 | C8 | H5 | 90.0° | 60.0° |
| N3 | C9 | H13 | H14 | 90.0° | 120.0° |
| C9 | N3 | C11 | H15 | 90.0° | 62.4° |
| C9 | N3 | C11 | H16 | 90.0° | 57.6° |
| C9 | N3 | C16 | H21 | 90.0° | 57.6° |
| C9 | N3 | C16 | H22 | 90.0° | 62.5° |
| N3 | C11 | C12 | H15 | 90.0° | 120.0° |
| N3 | C11 | C12 | H16 | 90.0° | 119.9° |
| N3 | C11 | C12 | O1 | 90.0° | 56.9° |
| C11 | N3 | C16 | C15 | 90.0° | 58.6° |
| C11 | N3 | C9 | H13 | 90.0° | 50.0° |
| C11 | N3 | C9 | H14 | 90.0° | 70.0° |
| N3 | C11 | H15 | H16 | 90.0° | 120.0° |
| N3 | C11 | C12 | H17 | 90.0° | 176.8° |
| N3 | C11 | C12 | H18 | 90.0° | 63.1° |
| C11 | N3 | C16 | H21 | 90.0° | 178.5° |
| C11 | N3 | C16 | H22 | 90.0° | 61.4° |
| C11 | C12 | O1 | H17 | 90.0° | 119.9° |
| C11 | C12 | O1 | H18 | 90.0° | 119.9° |
| C11 | C12 | O1 | C15 | 90.0° | 58.7° |
| C12 | C11 | N3 | C16 | 90.0° | 58.6° |
| C12 | C11 | H15 | H16 | 90.0° | 120.1° |
| C11 | C12 | H17 | H18 | 90.0° | 120.1° |
| C12 | O1 | C15 | C16 | 90.0° | 58.7° |
| O1 | C12 | C11 | H15 | 90.0° | 63.1° |
| O1 | C12 | C11 | H16 | 90.0° | 176.8° |
| O1 | C12 | H17 | H18 | 90.0° | 120.1° |
| C12 | O1 | C15 | H19 | 90.0° | 178.6° |
| C12 | O1 | C15 | H20 | 90.0° | 61.3° |
| O1 | C15 | C16 | H19 | 90.0° | 120.0° |
| O1 | C15 | C16 | H20 | 90.0° | 119.9° |
| O1 | C15 | C16 | N3 | 90.0° | 56.8° |
| C15 | O1 | C12 | H17 | 90.0° | 178.6° |
| C15 | O1 | C12 | H18 | 90.0° | 61.3° |
| O1 | C15 | H19 | H20 | 90.0° | 120.1° |
| O1 | C15 | C16 | H21 | 90.0° | 176.8° |
| O1 | C15 | C16 | H22 | 90.0° | 63.1° |
| C15 | C16 | N3 | H21 | 90.0° | 120.0° |
| C15 | C16 | N3 | H22 | 90.0° | 119.9° |
| C16 | C15 | H19 | H20 | 90.0° | 120.1° |
| C15 | C16 | H21 | H22 | 90.0° | 120.1° |
| C16 | N3 | C9 | H13 | 90.0° | 73.6° |
| C16 | N3 | C9 | H14 | 90.0° | 166.3° |
| C16 | N3 | C11 | H15 | 90.0° | 61.4° |
| C16 | N3 | C11 | H16 | 90.0° | 178.5° |
| N3 | C16 | C15 | H19 | 90.0° | 176.8° |
| N3 | C16 | C15 | H20 | 90.0° | 63.1° |
| N3 | C16 | H21 | H22 | 90.0° | 120.1° |
| H1 | C7 | C8 | H3 | 90.0° | 180.0° |
| H1 | C7 | C8 | H5 | 90.0° | 60.0° |
| H2 | C7 | C8 | H3 | 90.0° | 60.0° |
| H2 | C7 | C8 | H5 | 90.0° | 180.0° |
| H3 | C8 | C9 | H13 | 90.0° | 179.9° |
| H3 | C8 | C9 | H14 | 90.0° | 60.0° |
| H5 | C8 | C9 | H13 | 90.0° | 59.9° |
| H5 | C8 | C9 | H14 | 90.0° | 180.0° |
| H15 | C11 | C12 | H17 | 90.0° | 56.8° |
| H15 | C11 | C12 | H18 | 90.0° | 177.0° |
| H16 | C11 | C12 | H17 | 90.0° | 63.3° |
| H16 | C11 | C12 | H18 | 90.0° | 56.9° |
| H19 | C15 | C16 | H21 | 90.0° | 63.2° |
| H19 | C15 | C16 | H22 | 90.0° | 56.8° |
| H20 | C15 | C16 | H21 | 90.0° | 56.9° |
| H20 | C15 | C16 | H22 | 90.0° | 177.0° |
