Y0A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | N | sing | 1.47Å | 1.45Å | |
| N | C4 | sing | 1.35Å | 1.39Å | |
| O | C4 | doub | 1.22Å | 1.24Å | |
| C4 | N1 | sing | 1.35Å | 1.48Å | |
| N1 | C5 | sing | 1.47Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C7 | sing | 1.35Å | 1.40Å | |
| C7 | O1 | doub | 1.22Å | 1.22Å | |
| C8 | C7 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | doub | 1.37Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.36Å | Aromatic |
| C11 | O2 | sing | 1.34Å | 1.38Å | Aromatic |
| O2 | C8 | sing | 1.35Å | 1.36Å | Aromatic |
| C12 | N2 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| N1 | C13 | sing | 1.47Å | 1.49Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 116.2° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H1 | 109.5° | 109.4° |
| C | C1 | H4 | 107.8° | 109.5° |
| C | C1 | H3 | 107.8° | 109.5° |
| C1 | C2 | C3 | 112.4° | 109.5° |
| C2 | C1 | H4 | 107.8° | 109.4° |
| C2 | C1 | H3 | 107.8° | 109.5° |
| C1 | C2 | H6 | 108.8° | 109.4° |
| C1 | C2 | H5 | 108.7° | 109.5° |
| C2 | C3 | N | 111.0° | 109.4° |
| C3 | C2 | H6 | 108.7° | 109.5° |
| C3 | C2 | H5 | 108.7° | 109.5° |
| C2 | C3 | H7 | 109.1° | 109.5° |
| C2 | C3 | H8 | 109.1° | 109.4° |
| C3 | N | C4 | 118.0° | 120.0° |
| C3 | N | H9 | 121.0° | 120.0° |
| N | C3 | H7 | 109.1° | 109.5° |
| N | C3 | H8 | 109.1° | 109.5° |
| N | C4 | O | 119.2° | 120.0° |
| N | C4 | N1 | 117.5° | 120.0° |
| C4 | N | H9 | 121.0° | 120.0° |
| O | C4 | N1 | 123.2° | 120.0° |
| C4 | N1 | C5 | 118.0° | 120.6° |
| C4 | N1 | C13 | 120.4° | 120.6° |
| N1 | C5 | C6 | 112.6° | 108.6° |
| C5 | N1 | C13 | 117.3° | 118.8° |
| N1 | C5 | H10 | 108.7° | 109.6° |
| N1 | C5 | H11 | 108.7° | 109.6° |
| C5 | C6 | N2 | 105.9° | 108.6° |
| C6 | C5 | H10 | 108.7° | 109.6° |
| C6 | C5 | H11 | 108.7° | 109.7° |
| C5 | C6 | H13 | 110.4° | 109.6° |
| C5 | C6 | H12 | 110.4° | 109.6° |
| C6 | N2 | C7 | 128.0° | 120.6° |
| C6 | N2 | C12 | 111.2° | 118.8° |
| N2 | C6 | H13 | 110.4° | 109.6° |
| N2 | C6 | H12 | 110.3° | 109.6° |
| N2 | C7 | O1 | 120.5° | 120.0° |
| N2 | C7 | C8 | 121.0° | 120.0° |
| C7 | N2 | C12 | 120.5° | 120.6° |
| O1 | C7 | C8 | 118.5° | 120.0° |
| C7 | C8 | C9 | 129.8° | 126.0° |
| C7 | C8 | O2 | 119.0° | 126.0° |
| C8 | C9 | C10 | 106.2° | 106.7° |
| C9 | C8 | O2 | 111.1° | 108.0° |
| C8 | C9 | H14 | 126.9° | 126.6° |
| C9 | C10 | C11 | 106.0° | 107.1° |
| C9 | C10 | H15 | 127.0° | 126.4° |
| C10 | C9 | H14 | 126.9° | 126.7° |
| C10 | C11 | O2 | 111.1° | 108.8° |
| C11 | C10 | H15 | 127.0° | 126.4° |
| C10 | C11 | H16 | 124.4° | 125.6° |
| C11 | O2 | C8 | 105.6° | 109.4° |
| O2 | C11 | H16 | 124.5° | 125.6° |
| N2 | C12 | C13 | 109.0° | 108.6° |
| N2 | C12 | H17 | 109.6° | 109.6° |
| N2 | C12 | H18 | 109.6° | 109.6° |
| C12 | C13 | N1 | 115.7° | 108.6° |
| C12 | C13 | H20 | 107.9° | 109.6° |
| C12 | C13 | H19 | 107.9° | 109.6° |
| C13 | C12 | H17 | 109.6° | 109.6° |
| C13 | C12 | H18 | 109.6° | 109.6° |
| N1 | C13 | H20 | 107.9° | 109.6° |
| N1 | C13 | H19 | 107.9° | 109.6° |
| H10 | C5 | H11 | 109.5° | 109.7° |
| H13 | C6 | H12 | 109.4° | 109.8° |
| H20 | C13 | H19 | 109.4° | 109.8° |
| H | C | H2 | 109.4° | 109.5° |
| H | C | H1 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.4° |
| H17 | C12 | H18 | 109.5° | 109.7° |
| H6 | C2 | H5 | 109.5° | 109.4° |
| H7 | C3 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H4 | 121.0° | 120.0° |
| C | C1 | C2 | H3 | 121.0° | 120.0° |
| C | C1 | C2 | C3 | 28.4° | 180.0° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C | C1 | H4 | H3 | 116.9° | 120.0° |
| C | C1 | C2 | H6 | 148.9° | 60.0° |
| C | C1 | C2 | H5 | 92.0° | 60.0° |
| C1 | C2 | C3 | H6 | 120.5° | 120.0° |
| C1 | C2 | C3 | H5 | 120.4° | 120.1° |
| C1 | C2 | C3 | N | 93.0° | 180.0° |
| C2 | C1 | C | H | 180.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C2 | C1 | C | H1 | 60.0° | 180.0° |
| C2 | C1 | H4 | H3 | 116.9° | 120.0° |
| C1 | C2 | H6 | H5 | 118.7° | 120.0° |
| C1 | C2 | C3 | H7 | 146.8° | 59.9° |
| C1 | C2 | C3 | H8 | 27.3° | 60.0° |
| C2 | C3 | N | H7 | 120.2° | 120.1° |
| C2 | C3 | N | H8 | 120.2° | 119.9° |
| C2 | C3 | N | C4 | 107.9° | 180.0° |
| C2 | C3 | N | H9 | 72.1° | 0.1° |
| C3 | C2 | C1 | H4 | 92.6° | 60.0° |
| C3 | C2 | C1 | H3 | 149.4° | 59.9° |
| C3 | C2 | H6 | H5 | 118.7° | 120.0° |
| C2 | C3 | H7 | H8 | 119.3° | 119.9° |
| C3 | N | C4 | H9 | 180.0° | 180.0° |
| C3 | N | C4 | O | 53.5° | 5.4° |
| C3 | N | C4 | N1 | 123.6° | 174.6° |
| N | C3 | C2 | H6 | 27.5° | 60.1° |
| N | C3 | C2 | H5 | 146.6° | 59.9° |
| N | C3 | H7 | H8 | 119.3° | 120.0° |
| N | C4 | O | N1 | 177.0° | 180.0° |
| N | C4 | N1 | C5 | 179.9° | 5.5° |
| N | C4 | N1 | C13 | 24.0° | 174.2° |
| C4 | N | C3 | H7 | 12.3° | 60.0° |
| C4 | N | C3 | H8 | 131.9° | 60.1° |
| O | C4 | N1 | C5 | 3.0° | 174.5° |
| O | C4 | N1 | C13 | 158.9° | 5.8° |
| O | C4 | N | H9 | 126.4° | 174.5° |
| C4 | N1 | C5 | C13 | 156.6° | 179.7° |
| C4 | N1 | C5 | C6 | 120.1° | 124.5° |
| C4 | N1 | C13 | C12 | 124.8° | 124.5° |
| C4 | N1 | C5 | H10 | 0.4° | 115.7° |
| C4 | N1 | C5 | H11 | 119.5° | 4.7° |
| C4 | N1 | C13 | H20 | 3.9° | 4.8° |
| C4 | N1 | C13 | H19 | 114.3° | 115.8° |
| N1 | C4 | N | H9 | 56.4° | 5.5° |
| N1 | C5 | C6 | H10 | 120.5° | 119.7° |
| N1 | C5 | C6 | H11 | 120.4° | 119.7° |
| N1 | C5 | C6 | N2 | 53.7° | 49.4° |
| C5 | N1 | C13 | C12 | 31.3° | 55.2° |
| N1 | C5 | H10 | H11 | 118.6° | 120.4° |
| N1 | C5 | C6 | H13 | 65.8° | 169.2° |
| N1 | C5 | C6 | H12 | 173.1° | 70.3° |
| C5 | N1 | C13 | H20 | 152.2° | 175.0° |
| C5 | N1 | C13 | H19 | 89.6° | 64.5° |
| C5 | C6 | N2 | H13 | 119.5° | 119.8° |
| C5 | C6 | N2 | H12 | 119.5° | 119.7° |
| C5 | C6 | N2 | C7 | 115.8° | 124.8° |
| C5 | C6 | N2 | C12 | 70.2° | 55.2° |
| C6 | C5 | N1 | C13 | 36.6° | 55.2° |
| C6 | C5 | H10 | H11 | 118.6° | 120.5° |
| C5 | C6 | H13 | H12 | 121.7° | 120.4° |
| C6 | N2 | C7 | C12 | 173.5° | 180.0° |
| C6 | N2 | C7 | O1 | 159.8° | 7.6° |
| C6 | N2 | C7 | C8 | 22.9° | 172.4° |
| C6 | N2 | C12 | C13 | 65.0° | 55.2° |
| N2 | C6 | C5 | H10 | 174.2° | 70.3° |
| N2 | C6 | C5 | H11 | 66.7° | 169.2° |
| N2 | C6 | H13 | H12 | 121.6° | 120.4° |
| C6 | N2 | C12 | H17 | 55.0° | 64.5° |
| C6 | N2 | C12 | H18 | 175.1° | 175.0° |
| N2 | C7 | O1 | C8 | 177.4° | 180.0° |
| N2 | C7 | C8 | C9 | 172.0° | 172.7° |
| N2 | C7 | C8 | O2 | 12.0° | 7.7° |
| C7 | N2 | C12 | C13 | 120.5° | 124.8° |
| C7 | N2 | C6 | H13 | 124.7° | 5.1° |
| C7 | N2 | C6 | H12 | 3.6° | 115.5° |
| C7 | N2 | C12 | H17 | 119.5° | 115.4° |
| C7 | N2 | C12 | H18 | 0.6° | 5.1° |
| O1 | C7 | C8 | C9 | 10.7° | 7.3° |
| O1 | C7 | C8 | O2 | 165.4° | 172.4° |
| O1 | C7 | N2 | C12 | 13.7° | 172.5° |
| C7 | C8 | C9 | O2 | 176.3° | 179.7° |
| C7 | C8 | C9 | C10 | 175.5° | 180.0° |
| C7 | C8 | O2 | C11 | 176.2° | 180.0° |
| C8 | C7 | N2 | C12 | 163.6° | 7.5° |
| C7 | C8 | C9 | H14 | 4.6° | 0.0° |
| C8 | C9 | C10 | H14 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.2° |
| C9 | C8 | O2 | C11 | 0.6° | 0.2° |
| C8 | C9 | C10 | H15 | 179.3° | 179.9° |
| C9 | C10 | C11 | H15 | 180.0° | 179.9° |
| C9 | C10 | C11 | O2 | 0.4° | 0.0° |
| C10 | C9 | C8 | O2 | 0.8° | 0.3° |
| C9 | C10 | C11 | H16 | 179.6° | 180.0° |
| C10 | C11 | O2 | H16 | 180.0° | 180.0° |
| C10 | C11 | O2 | C8 | 0.1° | 0.1° |
| C11 | C10 | C9 | H14 | 179.3° | 179.9° |
| O2 | C11 | C10 | H15 | 179.6° | 179.9° |
| C8 | O2 | C11 | H16 | 179.9° | 179.9° |
| O2 | C8 | C9 | H14 | 179.1° | 179.8° |
| N2 | C12 | C13 | H17 | 119.9° | 119.7° |
| N2 | C12 | C13 | H18 | 119.9° | 119.8° |
| N2 | C12 | C13 | N1 | 43.0° | 49.4° |
| C12 | N2 | C6 | H13 | 49.3° | 175.0° |
| C12 | N2 | C6 | H12 | 170.4° | 64.5° |
| N2 | C12 | C13 | H20 | 163.9° | 169.2° |
| N2 | C12 | C13 | H19 | 77.9° | 70.3° |
| N2 | C12 | H17 | H18 | 120.2° | 120.4° |
| C12 | C13 | N1 | H20 | 120.9° | 119.8° |
| C12 | C13 | N1 | H19 | 120.9° | 119.7° |
| C12 | C13 | H20 | H19 | 117.1° | 120.4° |
| C13 | C12 | H17 | H18 | 120.2° | 120.4° |
| C13 | N1 | C5 | H10 | 157.0° | 64.5° |
| C13 | N1 | C5 | H11 | 83.9° | 175.0° |
| N1 | C13 | H20 | H19 | 117.2° | 120.4° |
| N1 | C13 | C12 | H17 | 76.9° | 70.3° |
| N1 | C13 | C12 | H18 | 162.9° | 169.2° |
| H10 | C5 | C6 | H13 | 54.7° | 49.4° |
| H10 | C5 | C6 | H12 | 66.4° | 169.9° |
| H11 | C5 | C6 | H13 | 173.8° | 71.1° |
| H11 | C5 | C6 | H12 | 52.7° | 49.4° |
| H15 | C10 | C11 | H16 | 0.4° | 0.1° |
| H15 | C10 | C9 | H14 | 0.8° | 0.0° |
| H20 | C13 | C12 | H17 | 44.0° | 49.4° |
| H20 | C13 | C12 | H18 | 76.2° | 71.1° |
| H19 | C13 | C12 | H17 | 162.2° | 169.9° |
| H19 | C13 | C12 | H18 | 42.0° | 49.5° |
| H9 | N | C3 | H7 | 167.7° | 120.0° |
| H9 | N | C3 | H8 | 48.2° | 120.0° |
| H | C | H2 | H1 | 120.0° | 120.0° |
| H | C | C1 | H4 | 59.0° | 60.0° |
| H | C | C1 | H3 | 59.0° | 180.0° |
| H2 | C | C1 | H4 | 61.0° | 180.0° |
| H2 | C | C1 | H3 | 179.0° | 60.0° |
| H1 | C | C1 | H4 | 179.0° | 60.0° |
| H1 | C | C1 | H3 | 61.0° | 60.0° |
| H4 | C1 | C2 | H6 | 27.9° | 180.0° |
| H4 | C1 | C2 | H5 | 147.0° | 60.1° |
| H3 | C1 | C2 | H6 | 90.1° | 60.1° |
| H3 | C1 | C2 | H5 | 29.0° | 180.0° |
| H6 | C2 | C3 | H7 | 92.7° | 60.0° |
| H6 | C2 | C3 | H8 | 147.8° | 180.0° |
| H5 | C2 | C3 | H7 | 26.4° | 180.0° |
| H5 | C2 | C3 | H8 | 93.1° | 60.0° |
