0LY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C18 | sing | 1.54Å | 1.55Å | |
| C14 | N15 | sing | 1.45Å | 1.50Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| N15 | C16 | sing | 1.45Å | 1.50Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C16 | C20 | sing | 1.53Å | 1.54Å | |
| C16 | C21 | sing | 1.54Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C12 | C17 | sing | 1.53Å | 1.54Å | |
| C12 | N11 | sing | 1.47Å | 1.48Å | |
| O22 | C10 | doub | 1.21Å | 1.22Å | |
| N11 | C10 | sing | 1.35Å | 1.38Å | |
| C10 | C9 | sing | 1.49Å | 1.55Å | |
| C9 | N8 | sing | 1.35Å | 1.39Å | |
| C9 | O23 | doub | 1.21Å | 1.23Å | |
| N8 | C5 | sing | 1.40Å | 1.43Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | BR | sing | 1.89Å | 1.94Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| N8 | H3 | sing | 0.97Å | 1.00Å | |
| N11 | H4 | sing | 0.97Å | 1.00Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| N15 | H14 | sing | 1.01Å | 1.00Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C4 | H24 | sing | 1.08Å | 1.08Å | |
| C3 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C14 | C18 | 103.8° | 107.2° |
| C19 | C14 | N15 | 107.6° | 111.2° |
| C19 | C14 | C13 | 107.3° | 109.5° |
| C14 | C19 | H16 | 109.5° | 109.5° |
| C14 | C19 | H17 | 109.5° | 109.5° |
| C14 | C19 | H18 | 109.5° | 109.4° |
| C18 | C14 | N15 | 115.3° | 108.2° |
| C18 | C14 | C13 | 111.3° | 107.5° |
| C14 | C18 | H19 | 109.5° | 109.5° |
| C14 | C18 | H20 | 109.4° | 109.5° |
| C14 | C18 | H21 | 109.5° | 109.5° |
| N15 | C14 | C13 | 111.0° | 113.0° |
| C14 | N15 | C16 | 118.7° | 120.3° |
| C14 | N15 | H14 | 107.1° | 112.6° |
| C14 | C13 | C12 | 116.9° | 110.3° |
| C14 | C13 | H22 | 107.6° | 109.4° |
| C14 | C13 | H23 | 107.6° | 109.5° |
| N15 | C16 | C20 | 112.2° | 111.1° |
| N15 | C16 | C21 | 109.3° | 108.2° |
| N15 | C16 | C17 | 112.4° | 113.0° |
| C16 | N15 | H14 | 107.1° | 112.6° |
| C13 | C12 | C17 | 111.3° | 108.6° |
| C13 | C12 | N11 | 111.3° | 109.2° |
| C13 | C12 | H5 | 106.6° | 110.4° |
| C12 | C13 | H22 | 107.6° | 109.4° |
| C12 | C13 | H23 | 107.6° | 109.4° |
| C20 | C16 | C21 | 105.3° | 107.2° |
| C20 | C16 | C17 | 109.8° | 109.5° |
| C16 | C20 | H11 | 109.5° | 109.5° |
| C16 | C20 | H12 | 109.4° | 109.5° |
| C16 | C20 | H13 | 109.5° | 109.4° |
| C21 | C16 | C17 | 107.5° | 107.5° |
| C16 | C21 | H8 | 109.5° | 109.5° |
| C16 | C21 | H9 | 109.5° | 109.5° |
| C16 | C21 | H10 | 109.5° | 109.5° |
| C16 | C17 | C12 | 115.0° | 110.4° |
| C16 | C17 | H6 | 108.1° | 109.4° |
| C16 | C17 | H7 | 108.1° | 109.4° |
| C17 | C12 | N11 | 113.1° | 109.2° |
| C17 | C12 | H5 | 106.7° | 110.4° |
| C12 | C17 | H6 | 108.1° | 109.3° |
| C12 | C17 | H7 | 108.1° | 109.4° |
| C12 | N11 | C10 | 123.9° | 120.0° |
| C12 | N11 | H4 | 118.1° | 120.0° |
| N11 | C12 | H5 | 107.4° | 109.0° |
| O22 | C10 | N11 | 124.5° | 119.9° |
| O22 | C10 | C9 | 121.1° | 120.0° |
| N11 | C10 | C9 | 114.4° | 120.0° |
| C10 | N11 | H4 | 118.0° | 119.9° |
| C10 | C9 | N8 | 117.3° | 120.0° |
| C10 | C9 | O23 | 118.5° | 120.0° |
| N8 | C9 | O23 | 124.2° | 120.0° |
| C9 | N8 | C5 | 124.3° | 120.0° |
| C9 | N8 | H3 | 117.8° | 120.0° |
| N8 | C5 | C4 | 119.9° | 120.1° |
| N8 | C5 | C6 | 122.0° | 120.1° |
| C5 | N8 | H3 | 117.9° | 120.0° |
| C5 | C4 | C3 | 120.1° | 120.0° |
| C4 | C5 | C6 | 118.1° | 119.8° |
| C5 | C4 | H24 | 119.9° | 120.0° |
| C4 | C3 | C2 | 119.9° | 120.1° |
| C3 | C4 | H24 | 120.0° | 120.0° |
| C4 | C3 | H25 | 120.1° | 120.0° |
| C5 | C6 | C7 | 121.6° | 120.0° |
| C5 | C6 | H2 | 119.2° | 120.0° |
| C3 | C2 | C7 | 121.6° | 120.1° |
| C3 | C2 | BR | 119.9° | 120.0° |
| C2 | C3 | H25 | 120.1° | 120.0° |
| C6 | C7 | C2 | 118.8° | 120.0° |
| C6 | C7 | H1 | 120.6° | 120.0° |
| C7 | C6 | H2 | 119.2° | 120.0° |
| C7 | C2 | BR | 118.5° | 119.9° |
| C2 | C7 | H1 | 120.6° | 120.0° |
| H6 | C17 | H7 | 109.5° | 108.8° |
| H8 | C21 | H9 | 109.4° | 109.5° |
| H8 | C21 | H10 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.4° |
| H11 | C20 | H12 | 109.5° | 109.4° |
| H11 | C20 | H13 | 109.4° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.4° | 109.5° |
| H16 | C19 | H18 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.4° |
| H19 | C18 | H20 | 109.5° | 109.5° |
| H19 | C18 | H21 | 109.5° | 109.4° |
| H20 | C18 | H21 | 109.4° | 109.4° |
| H22 | C13 | H23 | 109.4° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C14 | C18 | N15 | 117.4° | 120.1° |
| C19 | C14 | C18 | C13 | 115.1° | 117.6° |
| C19 | C14 | N15 | C13 | 117.1° | 123.6° |
| C19 | C14 | N15 | C16 | 153.4° | 83.0° |
| C19 | C14 | C13 | C12 | 167.5° | 75.2° |
| C19 | C14 | N15 | H14 | 85.3° | 140.6° |
| C14 | C19 | H16 | H17 | 120.0° | 120.1° |
| C14 | C19 | H16 | H18 | 120.0° | 120.0° |
| C14 | C19 | H17 | H18 | 120.0° | 120.0° |
| C19 | C14 | C18 | H19 | 180.0° | 180.0° |
| C19 | C14 | C18 | H20 | 60.0° | 59.9° |
| C19 | C14 | C18 | H21 | 60.0° | 60.0° |
| C19 | C14 | C13 | H22 | 46.4° | 164.5° |
| C19 | C14 | C13 | H23 | 71.4° | 45.3° |
| C18 | C14 | N15 | C13 | 127.6° | 118.9° |
| C18 | C14 | N15 | C16 | 91.4° | 159.5° |
| C18 | C14 | C13 | C12 | 79.7° | 168.7° |
| C18 | C14 | N15 | H14 | 29.9° | 23.1° |
| C18 | C14 | C19 | H16 | 180.0° | 59.9° |
| C18 | C14 | C19 | H17 | 60.0° | 180.0° |
| C18 | C14 | C19 | H18 | 60.0° | 60.0° |
| C14 | C18 | H19 | H20 | 120.0° | 120.1° |
| C14 | C18 | H19 | H21 | 120.0° | 120.0° |
| C14 | C18 | H20 | H21 | 120.0° | 120.0° |
| C18 | C14 | C13 | H22 | 159.2° | 48.3° |
| C18 | C14 | C13 | H23 | 41.4° | 70.8° |
| C14 | N15 | C16 | H14 | 121.3° | 136.4° |
| N15 | C14 | C13 | C12 | 50.1° | 49.4° |
| C14 | N15 | C16 | C20 | 111.9° | 83.1° |
| C14 | N15 | C16 | C21 | 131.7° | 159.4° |
| C14 | N15 | C16 | C17 | 12.4° | 40.5° |
| N15 | C14 | C19 | H16 | 57.3° | 178.1° |
| N15 | C14 | C19 | H17 | 62.7° | 61.9° |
| N15 | C14 | C19 | H18 | 177.3° | 58.1° |
| N15 | C14 | C18 | H19 | 62.5° | 60.0° |
| N15 | C14 | C18 | H20 | 177.4° | 180.0° |
| N15 | C14 | C18 | H21 | 57.5° | 60.0° |
| N15 | C14 | C13 | H22 | 71.0° | 71.0° |
| N15 | C14 | C13 | H23 | 171.2° | 169.9° |
| C13 | C14 | N15 | C16 | 36.2° | 40.6° |
| C14 | C13 | C12 | H22 | 121.1° | 120.4° |
| C14 | C13 | C12 | H23 | 121.1° | 120.5° |
| C14 | C13 | C12 | C17 | 12.8° | 60.1° |
| C14 | C13 | C12 | N11 | 114.3° | 179.1° |
| C14 | C13 | C12 | H5 | 128.8° | 61.1° |
| C13 | C14 | N15 | H14 | 157.6° | 95.8° |
| C13 | C14 | C19 | H16 | 62.2° | 56.4° |
| C13 | C14 | C19 | H17 | 177.9° | 63.7° |
| C13 | C14 | C19 | H18 | 57.9° | 176.3° |
| C13 | C14 | C18 | H19 | 64.9° | 62.4° |
| C13 | C14 | C18 | H20 | 55.1° | 57.7° |
| C13 | C14 | C18 | H21 | 175.0° | 177.6° |
| C14 | C13 | H22 | H23 | 116.6° | 119.6° |
| N15 | C16 | C20 | C21 | 118.7° | 118.0° |
| N15 | C16 | C20 | C17 | 125.8° | 125.6° |
| N15 | C16 | C21 | C17 | 122.3° | 122.3° |
| N15 | C16 | C17 | C12 | 52.4° | 49.2° |
| N15 | C16 | C17 | H6 | 68.4° | 169.6° |
| N15 | C16 | C17 | H7 | 173.2° | 71.3° |
| N15 | C16 | C21 | H8 | 180.0° | 180.0° |
| N15 | C16 | C21 | H9 | 60.0° | 60.0° |
| N15 | C16 | C21 | H10 | 60.0° | 60.0° |
| N15 | C16 | C20 | H11 | 180.0° | 58.0° |
| N15 | C16 | C20 | H12 | 60.0° | 61.9° |
| N15 | C16 | C20 | H13 | 60.0° | 178.1° |
| C13 | C12 | C17 | C16 | 38.3° | 60.1° |
| C13 | C12 | C17 | N11 | 126.1° | 119.0° |
| C13 | C12 | C17 | H5 | 115.9° | 121.2° |
| C13 | C12 | N11 | H5 | 116.3° | 120.7° |
| C13 | C12 | N11 | C10 | 69.6° | 86.4° |
| C13 | C12 | N11 | H4 | 110.4° | 93.6° |
| C13 | C12 | C17 | H6 | 82.5° | 179.5° |
| C13 | C12 | C17 | H7 | 159.1° | 60.4° |
| C12 | C13 | H22 | H23 | 116.6° | 119.5° |
| C20 | C16 | C21 | C17 | 117.1° | 117.7° |
| C20 | C16 | C17 | C12 | 73.2° | 75.3° |
| C20 | C16 | C17 | H6 | 166.0° | 45.1° |
| C20 | C16 | C17 | H7 | 47.6° | 164.2° |
| C20 | C16 | C21 | H8 | 59.4° | 60.0° |
| C20 | C16 | C21 | H9 | 179.3° | 179.9° |
| C20 | C16 | C21 | H10 | 60.7° | 60.0° |
| C16 | C20 | H11 | H12 | 120.0° | 120.0° |
| C16 | C20 | H11 | H13 | 120.0° | 120.0° |
| C16 | C20 | H12 | H13 | 120.0° | 120.0° |
| C20 | C16 | N15 | H14 | 126.8° | 140.5° |
| C21 | C16 | C17 | C12 | 172.7° | 168.5° |
| C21 | C16 | C17 | H6 | 51.9° | 71.1° |
| C21 | C16 | C17 | H7 | 66.5° | 48.1° |
| C16 | C21 | H8 | H9 | 120.0° | 120.0° |
| C16 | C21 | H8 | H10 | 120.0° | 120.0° |
| C16 | C21 | H9 | H10 | 120.0° | 120.0° |
| C21 | C16 | C20 | H11 | 61.3° | 60.0° |
| C21 | C16 | C20 | H12 | 58.8° | 180.0° |
| C21 | C16 | C20 | H13 | 178.7° | 60.0° |
| C21 | C16 | N15 | H14 | 10.4° | 23.0° |
| C16 | C17 | C12 | H6 | 120.8° | 120.4° |
| C16 | C17 | C12 | H7 | 120.8° | 120.5° |
| C16 | C17 | C12 | N11 | 164.5° | 179.1° |
| C16 | C17 | C12 | H5 | 77.6° | 61.1° |
| C16 | C17 | H6 | H7 | 117.5° | 119.5° |
| C17 | C16 | C21 | H8 | 57.7° | 57.7° |
| C17 | C16 | C21 | H9 | 62.3° | 62.4° |
| C17 | C16 | C21 | H10 | 177.7° | 177.7° |
| C17 | C16 | C20 | H11 | 54.2° | 176.4° |
| C17 | C16 | C20 | H12 | 174.2° | 63.6° |
| C17 | C16 | C20 | H13 | 65.8° | 56.4° |
| C17 | C16 | N15 | H14 | 108.9° | 95.9° |
| C17 | C12 | N11 | H5 | 117.5° | 120.7° |
| C17 | C12 | N11 | C10 | 164.2° | 155.0° |
| C17 | C12 | N11 | H4 | 15.8° | 25.0° |
| C12 | C17 | H6 | H7 | 117.5° | 119.4° |
| C17 | C12 | C13 | H22 | 108.3° | 60.3° |
| C17 | C12 | C13 | H23 | 133.8° | 179.3° |
| C12 | N11 | C10 | O22 | 0.2° | 0.0° |
| C12 | N11 | C10 | H4 | 180.0° | 180.0° |
| C12 | N11 | C10 | C9 | 180.0° | 180.0° |
| N11 | C12 | C17 | H6 | 43.7° | 60.5° |
| N11 | C12 | C17 | H7 | 74.7° | 58.6° |
| N11 | C12 | C13 | H22 | 124.6° | 58.8° |
| N11 | C12 | C13 | H23 | 6.7° | 60.3° |
| O22 | C10 | N11 | C9 | 179.8° | 180.0° |
| O22 | C10 | C9 | N8 | 0.2° | 0.0° |
| O22 | C10 | C9 | O23 | 179.9° | 180.0° |
| O22 | C10 | N11 | H4 | 179.8° | 180.0° |
| N11 | C10 | C9 | N8 | 180.0° | 180.0° |
| N11 | C10 | C9 | O23 | 0.3° | 0.0° |
| C10 | N11 | C12 | H5 | 46.7° | 34.3° |
| C10 | C9 | N8 | O23 | 179.7° | 180.0° |
| C10 | C9 | N8 | C5 | 179.8° | 174.7° |
| C10 | C9 | N8 | H3 | 0.3° | 5.3° |
| C9 | C10 | N11 | H4 | 0.0° | 0.0° |
| C9 | N8 | C5 | H3 | 180.0° | 179.9° |
| C9 | N8 | C5 | C4 | 137.6° | 33.4° |
| C9 | N8 | C5 | C6 | 42.6° | 146.6° |
| O23 | C9 | N8 | C5 | 0.1° | 5.3° |
| O23 | C9 | N8 | H3 | 179.9° | 174.7° |
| N8 | C5 | C4 | C6 | 179.8° | 179.9° |
| N8 | C5 | C4 | C3 | 180.0° | 179.7° |
| N8 | C5 | C6 | C7 | 179.9° | 179.9° |
| N8 | C5 | C6 | H2 | 0.1° | 0.0° |
| N8 | C5 | C4 | H24 | 0.0° | 0.1° |
| C5 | C4 | C3 | H24 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.1° | 0.4° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C4 | C5 | C6 | H2 | 179.7° | 180.0° |
| C4 | C5 | N8 | H3 | 42.4° | 146.7° |
| C5 | C4 | C3 | H25 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C4 | C3 | C2 | H25 | 180.0° | 179.6° |
| C4 | C3 | C2 | C7 | 0.0° | 0.5° |
| C4 | C3 | C2 | BR | 180.0° | 179.8° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.2° | 0.1° |
| C5 | C6 | C7 | H1 | 179.8° | 180.0° |
| C6 | C5 | N8 | H3 | 137.3° | 33.3° |
| C6 | C5 | C4 | H24 | 179.8° | 180.0° |
| C3 | C2 | C7 | C6 | 0.1° | 0.3° |
| C3 | C2 | C7 | BR | 180.0° | 179.7° |
| C3 | C2 | C7 | H1 | 179.9° | 179.8° |
| C2 | C3 | C4 | H24 | 179.9° | 179.8° |
| C6 | C7 | C2 | H1 | 180.0° | 179.9° |
| C6 | C7 | C2 | BR | 179.9° | 180.0° |
| C2 | C7 | C6 | H2 | 179.8° | 180.0° |
| C7 | C2 | C3 | H25 | 179.9° | 180.0° |
| BR | C2 | C7 | H1 | 0.1° | 0.1° |
| BR | C2 | C3 | H25 | 0.0° | 0.2° |
| H1 | C7 | C6 | H2 | 0.3° | 0.1° |
| H4 | N11 | C12 | H5 | 133.3° | 145.7° |
| H5 | C12 | C17 | H6 | 161.6° | 59.3° |
| H5 | C12 | C17 | H7 | 43.2° | 178.4° |
| H5 | C12 | C13 | H22 | 7.7° | 178.6° |
| H5 | C12 | C13 | H23 | 110.1° | 59.5° |
| H8 | C21 | H9 | H10 | 120.0° | 120.0° |
| H11 | C20 | H12 | H13 | 120.0° | 120.1° |
| H16 | C19 | H17 | H18 | 120.0° | 120.0° |
| H19 | C18 | H20 | H21 | 120.0° | 119.9° |
| H24 | C4 | C3 | H25 | 0.1° | 0.2° |
