Y0J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.22Å | |
| N | C | sing | 1.35Å | 1.43Å | |
| C1 | N | sing | 1.38Å | 1.41Å | |
| C1 | N1 | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.43Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | O1 | sing | 1.35Å | 1.39Å | Aromatic |
| O1 | C1 | sing | 1.34Å | 1.42Å | Aromatic |
| C | N2 | sing | 1.35Å | 1.51Å | |
| N2 | C8 | sing | 1.47Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C10 | sing | 1.35Å | 1.39Å | |
| C10 | O2 | doub | 1.22Å | 1.20Å | |
| C11 | C10 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | doub | 1.37Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.35Å | 1.36Å | Aromatic |
| C14 | O3 | sing | 1.34Å | 1.38Å | Aromatic |
| O3 | C11 | sing | 1.35Å | 1.35Å | Aromatic |
| C15 | N3 | sing | 1.47Å | 1.46Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| N2 | C16 | sing | 1.47Å | 1.52Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N | 121.5° | 120.0° |
| O | C | N2 | 125.1° | 120.1° |
| C | N | C1 | 127.9° | 120.0° |
| N | C | N2 | 113.4° | 120.0° |
| C | N | H | 116.0° | 120.0° |
| N | C1 | N1 | 129.5° | 124.9° |
| N | C1 | O1 | 115.9° | 124.9° |
| C1 | N | H | 116.0° | 120.0° |
| C1 | N1 | C2 | 103.8° | 108.7° |
| N1 | C1 | O1 | 114.7° | 110.1° |
| N1 | C2 | C3 | 131.6° | 133.7° |
| N1 | C2 | C7 | 108.8° | 106.6° |
| C2 | C3 | C4 | 117.5° | 119.8° |
| C3 | C2 | C7 | 119.6° | 119.7° |
| C2 | C3 | H1 | 121.2° | 120.1° |
| C3 | C4 | C5 | 121.9° | 120.4° |
| C3 | C4 | H2 | 119.1° | 119.9° |
| C4 | C3 | H1 | 121.2° | 120.1° |
| C4 | C5 | C6 | 121.6° | 120.4° |
| C5 | C4 | H2 | 119.1° | 119.7° |
| C4 | C5 | H3 | 119.2° | 119.8° |
| C5 | C6 | C7 | 116.0° | 119.9° |
| C6 | C5 | H3 | 119.2° | 119.8° |
| C5 | C6 | H4 | 122.0° | 120.0° |
| C6 | C7 | C2 | 123.5° | 119.9° |
| C6 | C7 | O1 | 127.9° | 133.7° |
| C7 | C6 | H4 | 122.0° | 120.1° |
| C2 | C7 | O1 | 108.7° | 106.4° |
| C7 | O1 | C1 | 104.0° | 108.1° |
| C | N2 | C8 | 118.6° | 120.6° |
| C | N2 | C16 | 116.1° | 120.7° |
| N2 | C8 | C9 | 117.7° | 108.7° |
| C8 | N2 | C16 | 117.0° | 118.7° |
| N2 | C8 | H5 | 107.4° | 109.6° |
| N2 | C8 | H6 | 107.4° | 109.6° |
| C8 | C9 | N3 | 111.6° | 108.7° |
| C9 | C8 | H5 | 107.4° | 109.6° |
| C9 | C8 | H6 | 107.4° | 109.6° |
| C8 | C9 | H7 | 108.9° | 109.6° |
| C8 | C9 | H8 | 109.0° | 109.6° |
| C9 | N3 | C10 | 116.9° | 120.6° |
| C9 | N3 | C15 | 108.7° | 118.8° |
| N3 | C9 | H7 | 109.0° | 109.6° |
| N3 | C9 | H8 | 108.9° | 109.7° |
| N3 | C10 | O2 | 119.7° | 120.0° |
| N3 | C10 | C11 | 119.8° | 120.0° |
| C10 | N3 | C15 | 121.3° | 120.6° |
| O2 | C10 | C11 | 120.3° | 120.0° |
| C10 | C11 | C12 | 130.8° | 126.0° |
| C10 | C11 | O3 | 117.7° | 126.0° |
| C11 | C12 | C13 | 105.8° | 106.7° |
| C12 | C11 | O3 | 111.2° | 108.0° |
| C11 | C12 | H9 | 127.1° | 126.7° |
| C12 | C13 | C14 | 106.2° | 107.1° |
| C12 | C13 | H10 | 126.9° | 126.4° |
| C13 | C12 | H9 | 127.1° | 126.7° |
| C13 | C14 | O3 | 110.7° | 108.8° |
| C14 | C13 | H10 | 126.9° | 126.5° |
| C13 | C14 | H11 | 124.7° | 125.6° |
| C14 | O3 | C11 | 106.1° | 109.4° |
| O3 | C14 | H11 | 124.6° | 125.7° |
| N3 | C15 | C16 | 106.4° | 108.6° |
| N3 | C15 | H12 | 110.2° | 109.6° |
| N3 | C15 | H13 | 110.2° | 109.6° |
| C15 | C16 | N2 | 117.9° | 108.7° |
| C16 | C15 | H12 | 110.3° | 109.6° |
| C16 | C15 | H13 | 110.2° | 109.8° |
| C15 | C16 | H14 | 107.4° | 109.6° |
| C15 | C16 | H15 | 107.3° | 109.6° |
| N2 | C16 | H14 | 107.3° | 109.6° |
| N2 | C16 | H15 | 107.3° | 109.8° |
| H5 | C8 | H6 | 109.5° | 109.6° |
| H12 | C15 | H13 | 109.4° | 109.6° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N | N2 | 179.5° | 180.0° |
| O | C | N | C1 | 0.5° | 5.7° |
| O | C | N2 | C8 | 147.4° | 5.6° |
| O | C | N2 | C16 | 0.1° | 174.2° |
| O | C | N | H | 179.5° | 174.3° |
| C | N | C1 | H | 180.0° | 180.0° |
| C | N | C1 | N1 | 179.8° | 180.0° |
| C | N | C1 | O1 | 2.6° | 0.0° |
| N | C | N2 | C8 | 33.1° | 174.4° |
| N | C | N2 | C16 | 179.3° | 5.8° |
| N | C1 | N1 | O1 | 177.7° | 180.0° |
| N | C1 | N1 | C2 | 177.2° | 180.0° |
| N | C1 | O1 | C7 | 177.6° | 180.0° |
| C1 | N | C | N2 | 180.0° | 174.3° |
| C1 | N1 | C2 | C3 | 179.2° | 180.0° |
| C1 | N1 | C2 | C7 | 0.3° | 0.0° |
| N1 | C1 | O1 | C7 | 0.4° | 0.0° |
| N1 | C1 | N | H | 0.2° | 0.0° |
| N1 | C2 | C3 | C7 | 179.5° | 180.0° |
| N1 | C2 | C3 | C4 | 179.6° | 179.9° |
| N1 | C2 | C7 | C6 | 179.7° | 179.9° |
| N1 | C2 | C7 | O1 | 0.1° | 0.0° |
| C2 | N1 | C1 | O1 | 0.5° | 0.0° |
| N1 | C2 | C3 | H1 | 0.4° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C7 | C6 | 0.0° | 0.0° |
| C3 | C2 | C7 | O1 | 179.5° | 180.0° |
| C2 | C3 | C4 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C3 | C2 | C7 | 0.1° | 0.0° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | H1 | 179.9° | 180.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.0° | 0.1° |
| C5 | C6 | C7 | O1 | 179.5° | 180.0° |
| C6 | C5 | C4 | H2 | 179.9° | 180.0° |
| C6 | C7 | C2 | O1 | 179.6° | 179.9° |
| C6 | C7 | O1 | C1 | 179.4° | 179.9° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C2 | C7 | O1 | C1 | 0.2° | 0.0° |
| C2 | C7 | C6 | H4 | 180.0° | 180.0° |
| C7 | C2 | C3 | H1 | 179.9° | 180.0° |
| O1 | C7 | C6 | H4 | 0.5° | 0.0° |
| O1 | C1 | N | H | 177.4° | 180.0° |
| C | N2 | C8 | C16 | 147.2° | 179.8° |
| C | N2 | C8 | C9 | 147.5° | 124.7° |
| C | N2 | C16 | C15 | 141.9° | 124.8° |
| C | N2 | C8 | H5 | 91.3° | 115.5° |
| C | N2 | C8 | H6 | 26.3° | 4.9° |
| N2 | C | N | H | 0.0° | 5.6° |
| C | N2 | C16 | H14 | 96.8° | 5.0° |
| C | N2 | C16 | H15 | 20.7° | 115.4° |
| N2 | C8 | C9 | H5 | 121.2° | 119.8° |
| N2 | C8 | C9 | H6 | 121.2° | 119.8° |
| N2 | C8 | C9 | N3 | 28.6° | 49.5° |
| C8 | N2 | C16 | C15 | 6.1° | 55.4° |
| N2 | C8 | H5 | H6 | 116.3° | 120.4° |
| C8 | N2 | C16 | H14 | 115.1° | 175.2° |
| C8 | N2 | C16 | H15 | 127.3° | 64.4° |
| N2 | C8 | C9 | H7 | 148.9° | 169.2° |
| N2 | C8 | C9 | H8 | 91.8° | 70.4° |
| C8 | C9 | N3 | H7 | 120.3° | 119.7° |
| C8 | C9 | N3 | H8 | 120.3° | 119.8° |
| C8 | C9 | N3 | C10 | 152.0° | 124.8° |
| C8 | C9 | N3 | C15 | 66.2° | 55.0° |
| C9 | C8 | N2 | C16 | 0.3° | 55.5° |
| C9 | C8 | H5 | H6 | 116.3° | 120.4° |
| C8 | C9 | H7 | H8 | 119.0° | 120.4° |
| C9 | N3 | C10 | C15 | 136.8° | 179.7° |
| C9 | N3 | C10 | O2 | 16.3° | 172.1° |
| C9 | N3 | C10 | C11 | 159.5° | 7.8° |
| C9 | N3 | C15 | C16 | 70.3° | 54.9° |
| N3 | C9 | C8 | H5 | 92.6° | 70.3° |
| N3 | C9 | C8 | H6 | 149.7° | 169.3° |
| C9 | N3 | C15 | H12 | 170.2° | 64.8° |
| C9 | N3 | C15 | H13 | 49.2° | 174.9° |
| N3 | C9 | H7 | H8 | 119.0° | 120.5° |
| N3 | C10 | O2 | C11 | 175.7° | 179.9° |
| N3 | C10 | C11 | C12 | 170.4° | 172.6° |
| N3 | C10 | C11 | O3 | 3.0° | 7.7° |
| C10 | N3 | C15 | C16 | 149.9° | 124.8° |
| C10 | N3 | C15 | H12 | 30.3° | 115.4° |
| C10 | N3 | C15 | H13 | 90.6° | 4.8° |
| C10 | N3 | C9 | H7 | 31.7° | 5.1° |
| C10 | N3 | C9 | H8 | 87.6° | 115.4° |
| O2 | C10 | C11 | C12 | 5.3° | 7.3° |
| O2 | C10 | C11 | O3 | 178.7° | 172.4° |
| O2 | C10 | N3 | C15 | 120.5° | 7.6° |
| C10 | C11 | C12 | O3 | 173.8° | 179.7° |
| C10 | C11 | C12 | C13 | 172.5° | 180.0° |
| C10 | C11 | O3 | C14 | 173.7° | 179.8° |
| C11 | C10 | N3 | C15 | 63.8° | 172.5° |
| C10 | C11 | C12 | H9 | 7.5° | 0.0° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.0° | 0.0° |
| C12 | C11 | O3 | C14 | 1.0° | 0.4° |
| C11 | C12 | C13 | H10 | 179.0° | 179.7° |
| C12 | C13 | C14 | H10 | 180.0° | 179.7° |
| C12 | C13 | C14 | O3 | 0.4° | 0.3° |
| C13 | C12 | C11 | O3 | 1.2° | 0.2° |
| C12 | C13 | C14 | H11 | 179.6° | 179.8° |
| C13 | C14 | O3 | H11 | 180.0° | 179.9° |
| C13 | C14 | O3 | C11 | 0.4° | 0.4° |
| C14 | C13 | C12 | H9 | 179.0° | 180.0° |
| O3 | C14 | C13 | H10 | 179.6° | 180.0° |
| O3 | C11 | C12 | H9 | 178.8° | 179.7° |
| C11 | O3 | C14 | H11 | 179.7° | 179.6° |
| N3 | C15 | C16 | H12 | 119.5° | 119.7° |
| N3 | C15 | C16 | H13 | 119.5° | 119.9° |
| N3 | C15 | C16 | N2 | 40.0° | 49.4° |
| N3 | C15 | H12 | H13 | 121.4° | 120.3° |
| N3 | C15 | C16 | H14 | 81.2° | 169.2° |
| N3 | C15 | C16 | H15 | 161.2° | 70.5° |
| C15 | N3 | C9 | H7 | 173.5° | 174.7° |
| C15 | N3 | C9 | H8 | 54.2° | 64.9° |
| C15 | C16 | N2 | H14 | 121.2° | 119.8° |
| C15 | C16 | N2 | H15 | 121.2° | 119.9° |
| C16 | C15 | H12 | H13 | 121.4° | 120.5° |
| C15 | C16 | H14 | H15 | 116.2° | 120.3° |
| C16 | N2 | C8 | H5 | 121.4° | 64.4° |
| C16 | N2 | C8 | H6 | 120.9° | 175.3° |
| N2 | C16 | C15 | H12 | 159.6° | 70.3° |
| N2 | C16 | C15 | H13 | 79.5° | 169.3° |
| N2 | C16 | H14 | H15 | 116.2° | 120.5° |
| H2 | C4 | C5 | H3 | 0.1° | 0.0° |
| H2 | C4 | C3 | H1 | 0.1° | 0.1° |
| H3 | C5 | C6 | H4 | 0.0° | 0.0° |
| H5 | C8 | C9 | H7 | 27.7° | 49.4° |
| H5 | C8 | C9 | H8 | 147.1° | 169.9° |
| H6 | C8 | C9 | H7 | 89.9° | 71.0° |
| H6 | C8 | C9 | H8 | 29.4° | 49.5° |
| H10 | C13 | C12 | H9 | 1.0° | 0.3° |
| H10 | C13 | C14 | H11 | 0.4° | 0.1° |
| H12 | C15 | C16 | H14 | 38.4° | 49.4° |
| H12 | C15 | C16 | H15 | 79.2° | 169.7° |
| H13 | C15 | C16 | H14 | 159.3° | 71.0° |
| H13 | C15 | C16 | H15 | 41.7° | 49.3° |
