LYG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C1 | sing | 1.54Å | 1.53Å | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.54Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| C15 | N1 | sing | 1.49Å | 1.49Å | |
| N1 | C3 | sing | 1.49Å | 1.51Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| S1 | C12 | sing | 1.76Å | 1.70Å | Aromatic |
| S1 | C13 | sing | 1.76Å | 1.72Å | Aromatic |
| C9 | CL1 | sing | 1.74Å | 1.73Å | |
| C3 | C2 | sing | 1.54Å | 1.55Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C6 | N2 | sing | 1.36Å | 1.39Å | |
| C5 | N2 | doub | 1.30Å | 1.30Å | |
| O2 | C14 | doub | 1.22Å | 1.22Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C14 | N3 | sing | 1.35Å | 1.36Å | |
| N3 | C5 | sing | 1.36Å | 1.37Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C5 | C4 | sing | 1.51Å | 1.47Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C13 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.43Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.40Å | 1.36Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.42Å | 1.42Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C1 | O1 | 101.8° | 110.4° |
| C15 | C1 | C2 | 109.3° | 105.1° |
| C15 | C1 | H1 | 112.0° | 110.3° |
| C1 | C15 | N1 | 94.7° | 104.6° |
| C1 | C15 | H15 | 114.7° | 110.4° |
| C1 | C15 | H15A | 114.7° | 110.4° |
| O1 | C1 | C2 | 101.5° | 110.3° |
| O1 | C1 | H1 | 118.8° | 110.3° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C2 | C1 | H1 | 112.3° | 110.3° |
| C1 | C2 | C3 | 100.2° | 105.0° |
| C1 | C2 | H2 | 112.7° | 110.3° |
| C1 | C2 | H2A | 112.7° | 110.3° |
| C4 | N1 | C15 | 123.0° | 111.0° |
| C4 | N1 | C3 | 119.0° | 111.0° |
| N1 | C4 | C5 | 124.1° | 109.5° |
| N1 | C4 | H4 | 104.9° | 109.5° |
| N1 | C4 | H4A | 104.9° | 109.4° |
| C15 | N1 | C3 | 111.3° | 104.2° |
| N1 | C15 | H15 | 114.7° | 110.4° |
| N1 | C15 | H15A | 114.7° | 110.4° |
| N1 | C3 | C2 | 90.2° | 104.6° |
| N1 | C3 | H3 | 116.5° | 110.5° |
| N1 | C3 | H3A | 116.5° | 110.4° |
| C12 | S1 | C13 | 95.3° | 92.8° |
| S1 | C12 | C7 | 108.9° | 110.5° |
| S1 | C12 | C11 | 122.5° | 129.8° |
| S1 | C13 | C6 | 108.8° | 111.0° |
| S1 | C13 | C14 | 126.0° | 130.3° |
| CL1 | C9 | C8 | 116.9° | 119.8° |
| CL1 | C9 | C10 | 116.2° | 119.9° |
| C3 | C2 | H2 | 112.7° | 110.3° |
| C3 | C2 | H2A | 112.7° | 110.4° |
| C2 | C3 | H3 | 116.5° | 110.4° |
| C2 | C3 | H3A | 116.5° | 110.4° |
| H2 | C2 | H2A | 106.1° | 110.3° |
| C6 | N2 | C5 | 113.5° | 121.8° |
| N2 | C6 | C13 | 120.3° | 118.9° |
| N2 | C6 | C7 | 125.6° | 128.2° |
| N2 | C5 | N3 | 128.2° | 121.9° |
| N2 | C5 | C4 | 120.1° | 119.0° |
| O2 | C14 | N3 | 122.8° | 120.7° |
| O2 | C14 | C13 | 125.7° | 120.6° |
| H3 | C3 | H3A | 101.7° | 110.4° |
| C14 | N3 | C5 | 121.4° | 120.1° |
| C14 | N3 | HN3 | 119.3° | 119.9° |
| N3 | C14 | C13 | 111.5° | 118.7° |
| C5 | N3 | HN3 | 119.3° | 120.0° |
| N3 | C5 | C4 | 111.7° | 119.1° |
| C5 | C4 | H4 | 104.8° | 109.5° |
| C5 | C4 | H4A | 104.8° | 109.5° |
| H4 | C4 | H4A | 113.7° | 109.4° |
| C13 | C6 | C7 | 114.1° | 112.9° |
| C6 | C13 | C14 | 125.2° | 118.7° |
| C6 | C7 | C12 | 112.8° | 112.8° |
| C6 | C7 | C8 | 129.6° | 128.1° |
| C12 | C7 | C8 | 117.6° | 119.1° |
| C7 | C12 | C11 | 128.6° | 119.7° |
| C7 | C8 | C9 | 114.3° | 120.3° |
| C7 | C8 | H8 | 122.8° | 119.8° |
| C9 | C8 | H8 | 122.9° | 119.9° |
| C8 | C9 | C10 | 126.9° | 120.3° |
| C9 | C10 | C11 | 119.5° | 120.2° |
| C9 | C10 | H10 | 120.2° | 119.9° |
| C11 | C10 | H10 | 120.3° | 119.9° |
| C10 | C11 | C12 | 113.0° | 120.4° |
| C10 | C11 | H11 | 123.5° | 119.8° |
| C12 | C11 | H11 | 123.5° | 119.8° |
| H15 | C15 | H15A | 103.7° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C1 | O1 | C2 | 112.8° | 115.7° |
| C15 | C1 | O1 | H1 | 123.6° | 122.2° |
| C15 | C1 | C2 | H1 | 125.0° | 118.9° |
| C1 | C15 | N1 | C4 | 171.2° | 159.0° |
| C1 | C15 | N1 | H15 | 120.0° | 118.8° |
| C1 | C15 | N1 | H15A | 120.0° | 118.8° |
| C1 | C15 | N1 | C3 | 37.8° | 39.5° |
| C15 | C1 | O1 | HO1 | 180.0° | 177.1° |
| C15 | C1 | C2 | C3 | 33.9° | 0.0° |
| C15 | C1 | C2 | H2 | 86.1° | 118.8° |
| C15 | C1 | C2 | H2A | 153.9° | 119.0° |
| C1 | C15 | H15 | H15A | 125.9° | 122.4° |
| O1 | C1 | C2 | H1 | 128.0° | 122.0° |
| O1 | C1 | C15 | N1 | 107.3° | 142.8° |
| O1 | C1 | C2 | C3 | 73.2° | 119.0° |
| O1 | C1 | C2 | H2 | 166.9° | 122.1° |
| O1 | C1 | C2 | H2A | 46.8° | 0.1° |
| O1 | C1 | C15 | H15 | 12.7° | 24.0° |
| O1 | C1 | C15 | H15A | 132.7° | 98.4° |
| C2 | C1 | C15 | N1 | 0.5° | 23.8° |
| C1 | C2 | C3 | N1 | 49.7° | 23.9° |
| C2 | C1 | O1 | HO1 | 67.2° | 61.4° |
| C1 | C2 | C3 | H2 | 120.0° | 118.9° |
| C1 | C2 | C3 | H2A | 120.0° | 118.9° |
| C1 | C2 | H2 | H2A | 123.7° | 122.2° |
| C1 | C2 | C3 | H3 | 70.3° | 95.0° |
| C1 | C2 | C3 | H3A | 169.7° | 142.7° |
| C2 | C1 | C15 | H15 | 119.5° | 94.9° |
| C2 | C1 | C15 | H15A | 120.5° | 142.6° |
| H1 | C1 | C15 | N1 | 124.7° | 95.0° |
| H1 | C1 | O1 | HO1 | 56.4° | 60.7° |
| H1 | C1 | C2 | C3 | 158.9° | 118.9° |
| H1 | C1 | C2 | H2 | 38.9° | 0.1° |
| H1 | C1 | C2 | H2A | 81.1° | 122.1° |
| H1 | C1 | C15 | H15 | 115.3° | 146.2° |
| H1 | C1 | C15 | H15A | 4.7° | 23.7° |
| C4 | N1 | C15 | C3 | 151.0° | 119.5° |
| C4 | N1 | C3 | C2 | 149.5° | 159.1° |
| N1 | C4 | C5 | N2 | 97.2° | 0.0° |
| C4 | N1 | C3 | H3 | 90.5° | 40.3° |
| C4 | N1 | C3 | H3A | 29.5° | 82.1° |
| N1 | C4 | C5 | N3 | 84.8° | 180.0° |
| N1 | C4 | C5 | H4 | 120.0° | 120.0° |
| N1 | C4 | C5 | H4A | 120.0° | 120.0° |
| N1 | C4 | H4 | H4A | 114.0° | 119.9° |
| C4 | N1 | C15 | H15 | 68.8° | 40.3° |
| C4 | N1 | C15 | H15A | 51.2° | 82.2° |
| C15 | N1 | C3 | C2 | 58.2° | 39.5° |
| C15 | N1 | C3 | H3 | 61.8° | 79.3° |
| C15 | N1 | C3 | H3A | 178.2° | 158.3° |
| C15 | N1 | C4 | C5 | 2.2° | 174.7° |
| C15 | N1 | C4 | H4 | 117.8° | 65.3° |
| C15 | N1 | C4 | H4A | 122.2° | 54.7° |
| N1 | C15 | H15 | H15A | 125.9° | 122.4° |
| N1 | C3 | C2 | H3 | 120.0° | 118.9° |
| N1 | C3 | C2 | H3A | 120.0° | 118.8° |
| N1 | C3 | C2 | H2 | 70.3° | 95.0° |
| N1 | C3 | C2 | H2A | 169.7° | 142.8° |
| N1 | C3 | H3 | H3A | 127.7° | 122.4° |
| C3 | N1 | C4 | C5 | 146.7° | 69.9° |
| C3 | N1 | C4 | H4 | 93.3° | 50.2° |
| C3 | N1 | C4 | H4A | 26.7° | 170.1° |
| C3 | N1 | C15 | H15 | 82.2° | 79.3° |
| C3 | N1 | C15 | H15A | 157.8° | 158.3° |
| C12 | S1 | C13 | C6 | 0.6° | 0.1° |
| S1 | C12 | C7 | C6 | 1.6° | 0.0° |
| S1 | C12 | C7 | C11 | 178.7° | 180.0° |
| S1 | C12 | C7 | C8 | 178.7° | 180.0° |
| S1 | C12 | C11 | C10 | 179.9° | 180.0° |
| S1 | C12 | C11 | H11 | 0.1° | 0.1° |
| C12 | S1 | C13 | C14 | 178.7° | 180.0° |
| S1 | C13 | C6 | N2 | 179.1° | 180.0° |
| S1 | C13 | C14 | O2 | 1.7° | 0.1° |
| S1 | C13 | C14 | N3 | 180.0° | 180.0° |
| S1 | C13 | C6 | C14 | 179.3° | 179.9° |
| S1 | C13 | C6 | C7 | 0.3° | 0.1° |
| C13 | S1 | C12 | C7 | 1.3° | 0.0° |
| C13 | S1 | C12 | C11 | 179.9° | 180.0° |
| CL1 | C9 | C8 | C7 | 177.9° | 180.0° |
| CL1 | C9 | C8 | C10 | 178.2° | 180.0° |
| CL1 | C9 | C8 | H8 | 2.0° | 0.0° |
| CL1 | C9 | C10 | C11 | 179.4° | 179.9° |
| CL1 | C9 | C10 | H10 | 0.7° | 0.1° |
| C3 | C2 | H2 | H2A | 123.8° | 122.3° |
| C2 | C3 | H3 | H3A | 127.7° | 122.3° |
| H2 | C2 | C3 | H3 | 169.7° | 146.2° |
| H2 | C2 | C3 | H3A | 49.7° | 23.8° |
| H2A | C2 | C3 | H3 | 49.7° | 23.9° |
| H2A | C2 | C3 | H3A | 70.3° | 98.4° |
| C6 | N2 | C5 | N3 | 1.4° | 0.1° |
| C6 | N2 | C5 | C4 | 176.2° | 180.0° |
| N2 | C6 | C13 | C7 | 178.9° | 179.9° |
| N2 | C6 | C7 | C12 | 179.9° | 180.0° |
| N2 | C6 | C7 | C8 | 0.4° | 0.0° |
| N2 | C6 | C13 | C14 | 1.6° | 0.1° |
| N2 | C5 | N3 | C14 | 2.1° | 0.1° |
| N2 | C5 | N3 | C4 | 177.7° | 179.9° |
| N2 | C5 | N3 | HN3 | 177.9° | 180.0° |
| N2 | C5 | C4 | H4 | 22.8° | 120.0° |
| N2 | C5 | C4 | H4A | 142.8° | 120.0° |
| C5 | N2 | C6 | C13 | 0.5° | 0.1° |
| C5 | N2 | C6 | C7 | 179.2° | 180.0° |
| O2 | C14 | N3 | C13 | 178.3° | 180.0° |
| O2 | C14 | N3 | C5 | 177.5° | 180.0° |
| O2 | C14 | N3 | HN3 | 2.5° | 0.0° |
| O2 | C14 | C13 | C6 | 179.1° | 179.9° |
| C14 | N3 | C5 | HN3 | 180.0° | 179.9° |
| C14 | N3 | C5 | C4 | 175.6° | 180.0° |
| N3 | C14 | C13 | C6 | 0.9° | 0.1° |
| N3 | C5 | C4 | H4 | 155.2° | 60.0° |
| N3 | C5 | C4 | H4A | 35.2° | 60.0° |
| C5 | N3 | C14 | C13 | 0.8° | 0.1° |
| HN3 | N3 | C5 | C4 | 4.4° | 0.0° |
| HN3 | N3 | C14 | C13 | 179.2° | 180.0° |
| C5 | C4 | H4 | H4A | 113.9° | 120.0° |
| C13 | C6 | C7 | C12 | 1.3° | 0.1° |
| C13 | C6 | C7 | C8 | 179.2° | 179.9° |
| C6 | C7 | C12 | C8 | 179.6° | 180.0° |
| C6 | C7 | C8 | C9 | 178.7° | 180.0° |
| C6 | C7 | C8 | H8 | 1.2° | 0.0° |
| C6 | C7 | C12 | C11 | 179.6° | 180.0° |
| C7 | C6 | C13 | C14 | 179.6° | 180.0° |
| C12 | C7 | C8 | C9 | 0.8° | 0.0° |
| C12 | C7 | C8 | H8 | 179.2° | 180.0° |
| C7 | C12 | C11 | C10 | 1.3° | 0.1° |
| C7 | C12 | C11 | H11 | 178.7° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C8 | C7 | C12 | C11 | 0.0° | 0.0° |
| C8 | C9 | C10 | C11 | 1.2° | 0.0° |
| C8 | C9 | C10 | H10 | 178.9° | 180.0° |
| H8 | C8 | C9 | C10 | 179.8° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.8° | 0.1° |
| C9 | C10 | C11 | H11 | 178.2° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| H10 | C10 | C11 | C12 | 178.2° | 179.9° |
| H10 | C10 | C11 | H11 | 1.8° | 0.1° |
