0YS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C15 | sing | 1.74Å | 1.80Å | |
| O6 | C14 | sing | 1.36Å | 1.40Å | |
| C15 | C14 | doub | 1.39Å | 1.49Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.46Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.44Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.40Å | |
| O2 | C2 | sing | 1.43Å | 1.41Å | |
| N | C | sing | 1.47Å | 1.45Å | |
| C16 | C11 | doub | 1.40Å | 1.45Å | Aromatic |
| C13 | CL | sing | 1.74Å | 1.81Å | |
| C13 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.55Å | |
| C1 | O | sing | 1.34Å | 1.20Å | |
| C2 | C | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| O3 | C4 | doub | 1.21Å | 1.42Å | |
| C11 | C12 | sing | 1.40Å | 1.49Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.55Å | |
| C4 | O4 | sing | 1.34Å | 1.19Å | |
| C4 | C3 | sing | 1.51Å | 1.44Å | |
| C3 | N2 | sing | 1.48Å | 1.43Å | |
| C3 | C5 | sing | 1.54Å | 1.44Å | |
| N2 | C7 | sing | 1.48Å | 1.51Å | |
| C10 | N1 | sing | 1.35Å | 1.47Å | |
| C10 | O5 | doub | 1.22Å | 1.18Å | |
| C5 | C6 | sing | 1.55Å | 1.52Å | |
| N1 | C9 | sing | 1.47Å | 1.50Å | |
| C7 | C6 | sing | 1.55Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.58Å | |
| C9 | C8 | sing | 1.53Å | 1.57Å | |
| C9 | C17 | sing | 1.51Å | 1.54Å | |
| O7 | C17 | doub | 1.21Å | 1.18Å | |
| C17 | O8 | sing | 1.34Å | 1.42Å | |
| O8 | H1 | sing | 0.97Å | 0.95Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| O6 | H5 | sing | 0.97Å | 0.95Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 1.01Å | 1.00Å | |
| O4 | H16 | sing | 0.97Å | 0.95Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| N | H20 | sing | 1.01Å | 1.00Å | |
| N | H21 | sing | 1.01Å | 1.00Å | |
| O | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C15 | C14 | 114.9° | 120.0° |
| CL1 | C15 | C16 | 123.9° | 119.9° |
| O6 | C14 | C15 | 120.1° | 119.9° |
| O6 | C14 | C13 | 119.9° | 120.0° |
| C14 | O6 | H5 | 109.5° | 114.0° |
| C14 | C15 | C16 | 121.3° | 120.1° |
| C15 | C14 | C13 | 120.0° | 120.1° |
| C15 | C16 | C11 | 118.2° | 119.9° |
| C15 | C16 | H4 | 120.9° | 120.1° |
| C14 | C13 | CL | 120.2° | 119.9° |
| C14 | C13 | C12 | 119.0° | 120.1° |
| O1 | C1 | C | 118.3° | 120.0° |
| O1 | C1 | O | 119.2° | 120.0° |
| O2 | C2 | C | 111.8° | 109.5° |
| O2 | C2 | C3 | 114.0° | 109.4° |
| O2 | C2 | H17 | 106.1° | 109.5° |
| C2 | O2 | H18 | 109.5° | 114.0° |
| N | C | C1 | 110.0° | 109.5° |
| N | C | C2 | 108.6° | 109.5° |
| N | C | H19 | 110.1° | 109.5° |
| C | N | H20 | 109.5° | 111.0° |
| C | N | H21 | 109.5° | 111.0° |
| C16 | C11 | C12 | 119.6° | 119.8° |
| C16 | C11 | C10 | 125.0° | 120.1° |
| C11 | C16 | H4 | 120.9° | 120.0° |
| CL | C13 | C12 | 120.9° | 120.0° |
| C13 | C12 | C11 | 121.9° | 119.9° |
| C13 | C12 | H6 | 119.0° | 120.1° |
| C | C1 | O | 122.1° | 120.0° |
| C1 | C | C2 | 110.4° | 109.5° |
| C1 | C | H19 | 108.9° | 109.5° |
| C1 | O | H23 | 109.5° | 117.0° |
| C | C2 | C3 | 114.9° | 109.5° |
| C | C2 | H17 | 104.5° | 109.5° |
| C2 | C | H19 | 108.8° | 109.5° |
| C2 | C3 | C4 | 108.2° | 110.1° |
| C2 | C3 | N2 | 106.6° | 109.9° |
| C2 | C3 | C5 | 108.9° | 109.9° |
| C3 | C2 | H17 | 104.3° | 109.4° |
| O3 | C4 | O4 | 118.8° | 120.0° |
| O3 | C4 | C3 | 121.9° | 120.0° |
| C12 | C11 | C10 | 115.1° | 120.1° |
| C11 | C12 | H6 | 119.1° | 120.0° |
| C11 | C10 | N1 | 127.0° | 120.0° |
| C11 | C10 | O5 | 116.7° | 120.0° |
| O4 | C4 | C3 | 118.0° | 120.0° |
| C4 | O4 | H16 | 109.5° | 117.0° |
| C4 | C3 | N2 | 110.0° | 109.9° |
| C4 | C3 | C5 | 115.6° | 110.0° |
| N2 | C3 | C5 | 107.2° | 107.0° |
| C3 | N2 | C7 | 109.3° | 105.8° |
| C3 | N2 | H14 | 109.5° | 111.0° |
| C3 | C5 | C6 | 105.7° | 105.2° |
| C3 | C5 | H12 | 110.4° | 110.3° |
| C3 | C5 | H13 | 110.4° | 110.4° |
| N2 | C7 | C6 | 104.4° | 103.2° |
| N2 | C7 | C8 | 116.7° | 110.7° |
| N2 | C7 | H9 | 104.4° | 110.8° |
| C7 | N2 | H14 | 109.5° | 111.0° |
| N1 | C10 | O5 | 115.9° | 120.0° |
| C10 | N1 | C9 | 116.4° | 120.0° |
| C10 | N1 | H3 | 121.8° | 120.1° |
| C5 | C6 | C7 | 105.0° | 102.9° |
| C5 | C6 | H10 | 110.6° | 110.7° |
| C5 | C6 | H11 | 110.6° | 110.8° |
| C6 | C5 | H12 | 110.4° | 110.3° |
| C6 | C5 | H13 | 110.4° | 110.3° |
| N1 | C9 | C8 | 111.6° | 109.5° |
| N1 | C9 | C17 | 110.4° | 109.5° |
| N1 | C9 | H2 | 108.2° | 109.5° |
| C9 | N1 | H3 | 121.8° | 119.9° |
| C6 | C7 | C8 | 121.3° | 110.6° |
| C6 | C7 | H9 | 104.3° | 110.7° |
| C7 | C6 | H10 | 110.6° | 110.8° |
| C7 | C6 | H11 | 110.6° | 110.7° |
| C7 | C8 | C9 | 114.2° | 109.5° |
| C7 | C8 | H7 | 108.3° | 109.5° |
| C7 | C8 | H8 | 108.3° | 109.5° |
| C8 | C7 | H9 | 103.8° | 110.6° |
| C8 | C9 | C17 | 111.2° | 109.5° |
| C8 | C9 | H2 | 107.4° | 109.5° |
| C9 | C8 | H7 | 108.2° | 109.5° |
| C9 | C8 | H8 | 108.2° | 109.5° |
| C9 | C17 | O7 | 118.6° | 120.0° |
| C9 | C17 | O8 | 119.1° | 120.0° |
| C17 | C9 | H2 | 107.8° | 109.5° |
| O7 | C17 | O8 | 118.2° | 120.0° |
| C17 | O8 | H1 | 109.5° | 117.0° |
| H7 | C8 | H8 | 109.5° | 109.4° |
| H10 | C6 | H11 | 109.5° | 110.7° |
| H12 | C5 | H13 | 109.4° | 110.2° |
| H20 | N | H21 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C15 | C14 | O6 | 2.3° | 0.1° |
| CL1 | C15 | C14 | C16 | 179.9° | 180.0° |
| CL1 | C15 | C14 | C13 | 179.5° | 179.9° |
| CL1 | C15 | C16 | C11 | 179.5° | 180.0° |
| CL1 | C15 | C16 | H4 | 0.5° | 0.0° |
| O6 | C14 | C15 | C13 | 178.1° | 179.9° |
| O6 | C14 | C15 | C16 | 177.8° | 180.0° |
| O6 | C14 | C13 | CL | 3.9° | 0.1° |
| O6 | C14 | C13 | C12 | 177.4° | 180.0° |
| C14 | C15 | C16 | C11 | 0.4° | 0.0° |
| C15 | C14 | C13 | CL | 177.9° | 179.9° |
| C15 | C14 | C13 | C12 | 0.7° | 0.1° |
| C14 | C15 | C16 | H4 | 179.6° | 179.9° |
| C15 | C14 | O6 | H5 | 180.0° | 89.9° |
| C16 | C15 | C14 | C13 | 0.4° | 0.1° |
| C15 | C16 | C11 | H4 | 180.0° | 180.0° |
| C15 | C16 | C11 | C12 | 0.7° | 0.0° |
| C15 | C16 | C11 | C10 | 174.6° | 179.7° |
| C14 | C13 | CL | C12 | 178.6° | 179.9° |
| C14 | C13 | C12 | C11 | 1.1° | 0.1° |
| C13 | C14 | O6 | H5 | 1.8° | 89.9° |
| C14 | C13 | C12 | H6 | 178.9° | 179.8° |
| O1 | C1 | C | N | 6.7° | 20.0° |
| O1 | C1 | C | O | 172.8° | 180.0° |
| O1 | C1 | C | C2 | 126.6° | 100.0° |
| O1 | C1 | C | H19 | 114.0° | 140.0° |
| O1 | C1 | O | H23 | 0.0° | 0.1° |
| O2 | C2 | C | N | 79.0° | 173.5° |
| O2 | C2 | C | C1 | 41.7° | 53.5° |
| O2 | C2 | C | C3 | 132.0° | 120.0° |
| O2 | C2 | C | H17 | 114.3° | 120.0° |
| O2 | C2 | C3 | H17 | 115.3° | 120.0° |
| O2 | C2 | C3 | C4 | 50.7° | 53.1° |
| O2 | C2 | C3 | N2 | 67.5° | 68.1° |
| O2 | C2 | C3 | C5 | 177.1° | 174.3° |
| O2 | C2 | C | H19 | 161.1° | 66.5° |
| N | C | C1 | C2 | 119.9° | 120.0° |
| N | C | C1 | H19 | 120.7° | 120.0° |
| N | C | C1 | O | 179.5° | 160.0° |
| N | C | C2 | H19 | 119.9° | 120.0° |
| N | C | C2 | C3 | 149.0° | 66.5° |
| N | C | C2 | H17 | 35.3° | 53.5° |
| C | N | H20 | H21 | 120.0° | 124.0° |
| C16 | C11 | C12 | C13 | 1.1° | 0.1° |
| C16 | C11 | C12 | C10 | 174.5° | 179.7° |
| C16 | C11 | C10 | N1 | 69.4° | 0.3° |
| C16 | C11 | C10 | O5 | 118.2° | 179.8° |
| C16 | C11 | C12 | H6 | 178.8° | 179.8° |
| CL | C13 | C12 | C11 | 177.5° | 180.0° |
| CL | C13 | C12 | H6 | 2.5° | 0.3° |
| C13 | C12 | C11 | H6 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 175.6° | 179.7° |
| C1 | C | C2 | H19 | 119.4° | 120.0° |
| C1 | C | C2 | C3 | 90.3° | 173.5° |
| C1 | C | C2 | H17 | 156.0° | 66.5° |
| C1 | C | N | H20 | 180.0° | 52.4° |
| C1 | C | N | H21 | 60.0° | 71.6° |
| C | C1 | O | H23 | 172.7° | 180.0° |
| O | C1 | C | C2 | 60.6° | 80.0° |
| O | C1 | C | H19 | 58.8° | 40.0° |
| C | C2 | C3 | H17 | 113.8° | 120.0° |
| C | C2 | C3 | C4 | 178.4° | 173.1° |
| C | C2 | C3 | N2 | 63.4° | 51.9° |
| C | C2 | C3 | C5 | 52.0° | 65.6° |
| C | C2 | O2 | H18 | 180.0° | 59.1° |
| C2 | C | N | H20 | 59.0° | 67.7° |
| C2 | C | N | H21 | 60.9° | 168.4° |
| C2 | C3 | C4 | O3 | 52.8° | 25.0° |
| C2 | C3 | C4 | O4 | 114.0° | 155.1° |
| C2 | C3 | C4 | N2 | 116.0° | 121.2° |
| C2 | C3 | C4 | C5 | 122.4° | 121.2° |
| C2 | C3 | N2 | C5 | 116.5° | 119.3° |
| C2 | C3 | N2 | C7 | 137.7° | 94.0° |
| C2 | C3 | C5 | C6 | 144.6° | 118.1° |
| C2 | C3 | C5 | H12 | 96.0° | 0.8° |
| C2 | C3 | C5 | H13 | 25.2° | 122.9° |
| C2 | C3 | N2 | H14 | 17.7° | 26.5° |
| C3 | C2 | O2 | H18 | 47.6° | 60.9° |
| C3 | C2 | C | H19 | 29.1° | 53.5° |
| O3 | C4 | O4 | C3 | 167.2° | 179.9° |
| O3 | C4 | C3 | N2 | 168.8° | 146.2° |
| O3 | C4 | C3 | C5 | 69.6° | 96.2° |
| O3 | C4 | O4 | H16 | 0.0° | 0.1° |
| C12 | C11 | C10 | N1 | 116.5° | 180.0° |
| C12 | C11 | C10 | O5 | 55.9° | 0.0° |
| C12 | C11 | C16 | H4 | 179.3° | 180.0° |
| C11 | C10 | N1 | O5 | 172.5° | 179.9° |
| C11 | C10 | N1 | C9 | 178.9° | 180.0° |
| C11 | C10 | N1 | H3 | 1.1° | 0.0° |
| C10 | C11 | C16 | H4 | 5.4° | 0.3° |
| C10 | C11 | C12 | H6 | 4.4° | 0.0° |
| O4 | C4 | C3 | N2 | 2.0° | 33.9° |
| O4 | C4 | C3 | C5 | 123.6° | 83.7° |
| C4 | C3 | N2 | C5 | 126.5° | 119.4° |
| C4 | C3 | N2 | C7 | 105.3° | 144.7° |
| C4 | C3 | C5 | C6 | 93.4° | 120.6° |
| C4 | C3 | C5 | H12 | 26.0° | 120.5° |
| C4 | C3 | C5 | H13 | 147.2° | 1.6° |
| C4 | C3 | N2 | H14 | 134.8° | 94.7° |
| C3 | C4 | O4 | H16 | 167.2° | 180.0° |
| C4 | C3 | C2 | H17 | 64.6° | 66.9° |
| C3 | N2 | C7 | H14 | 119.9° | 120.6° |
| N2 | C3 | C5 | C6 | 29.6° | 1.2° |
| C3 | N2 | C7 | C6 | 3.8° | 39.2° |
| C3 | N2 | C7 | C8 | 133.0° | 157.6° |
| C3 | N2 | C7 | H9 | 113.1° | 79.3° |
| N2 | C3 | C5 | H12 | 149.1° | 120.1° |
| N2 | C3 | C5 | H13 | 89.8° | 117.8° |
| N2 | C3 | C2 | H17 | 177.2° | 171.9° |
| C5 | C3 | N2 | C7 | 21.1° | 25.3° |
| C3 | C5 | C6 | H12 | 119.4° | 118.9° |
| C3 | C5 | C6 | H13 | 119.4° | 119.0° |
| C3 | C5 | C6 | C7 | 26.7° | 22.0° |
| C3 | C5 | C6 | H10 | 92.6° | 140.3° |
| C3 | C5 | C6 | H11 | 146.0° | 96.4° |
| C3 | C5 | H12 | H13 | 121.8° | 122.1° |
| C5 | C3 | N2 | H14 | 98.8° | 145.9° |
| C5 | C3 | C2 | H17 | 61.8° | 54.4° |
| N2 | C7 | C6 | C5 | 13.8° | 37.4° |
| N2 | C7 | C6 | C8 | 134.3° | 118.4° |
| N2 | C7 | C6 | H9 | 109.3° | 118.6° |
| N2 | C7 | C8 | H9 | 114.3° | 123.2° |
| N2 | C7 | C8 | C9 | 79.1° | 71.2° |
| N2 | C7 | C8 | H7 | 41.6° | 168.8° |
| N2 | C7 | C8 | H8 | 160.2° | 48.8° |
| N2 | C7 | C6 | H10 | 105.5° | 155.7° |
| N2 | C7 | C6 | H11 | 133.1° | 81.1° |
| C10 | N1 | C9 | H3 | 180.0° | 180.0° |
| C10 | N1 | C9 | C8 | 63.5° | 155.0° |
| C10 | N1 | C9 | C17 | 172.3° | 85.0° |
| C10 | N1 | C9 | H2 | 54.5° | 35.0° |
| O5 | C10 | N1 | C9 | 6.5° | 0.1° |
| O5 | C10 | N1 | H3 | 173.5° | 180.0° |
| C5 | C6 | C7 | H10 | 119.3° | 118.3° |
| C5 | C6 | C7 | H11 | 119.3° | 118.5° |
| C5 | C6 | C7 | C8 | 148.1° | 155.8° |
| C5 | C6 | C7 | H9 | 95.6° | 81.2° |
| C5 | C6 | H10 | H11 | 122.1° | 123.3° |
| C6 | C5 | H12 | H13 | 121.8° | 122.1° |
| N1 | C9 | C8 | C7 | 67.7° | 65.0° |
| N1 | C9 | C8 | C17 | 123.8° | 120.0° |
| N1 | C9 | C8 | H2 | 118.5° | 120.0° |
| N1 | C9 | C17 | H2 | 118.1° | 120.0° |
| N1 | C9 | C17 | O7 | 40.0° | 0.0° |
| N1 | C9 | C17 | O8 | 163.1° | 179.7° |
| N1 | C9 | C8 | H7 | 53.0° | 55.0° |
| N1 | C9 | C8 | H8 | 171.6° | 175.0° |
| C6 | C7 | C8 | H9 | 116.6° | 123.0° |
| C6 | C7 | C8 | C9 | 151.8° | 175.0° |
| C6 | C7 | C8 | H7 | 87.5° | 55.0° |
| C6 | C7 | C8 | H8 | 31.1° | 65.0° |
| C7 | C6 | H10 | H11 | 122.1° | 123.3° |
| C7 | C6 | C5 | H12 | 146.2° | 96.9° |
| C7 | C6 | C5 | H13 | 92.7° | 141.0° |
| C6 | C7 | N2 | H14 | 116.1° | 159.8° |
| C7 | C8 | C9 | H7 | 120.7° | 120.0° |
| C7 | C8 | C9 | H8 | 120.7° | 120.0° |
| C7 | C8 | C9 | C17 | 56.1° | 175.0° |
| C7 | C8 | C9 | H2 | 173.8° | 55.0° |
| C7 | C8 | H7 | H8 | 117.8° | 120.0° |
| C8 | C7 | C6 | H10 | 28.8° | 85.9° |
| C8 | C7 | C6 | H11 | 92.6° | 37.4° |
| C8 | C7 | N2 | H14 | 107.1° | 81.8° |
| C8 | C9 | C17 | H2 | 117.5° | 120.0° |
| C8 | C9 | C17 | O7 | 164.4° | 120.1° |
| C8 | C9 | C17 | O8 | 38.6° | 60.3° |
| C8 | C9 | N1 | H3 | 116.5° | 25.0° |
| C9 | C8 | H7 | H8 | 117.8° | 120.0° |
| C9 | C8 | C7 | H9 | 35.1° | 52.0° |
| C9 | C17 | O7 | O8 | 157.1° | 179.6° |
| C9 | C17 | O8 | H1 | 157.0° | 179.7° |
| C17 | C9 | N1 | H3 | 7.7° | 95.0° |
| C17 | C9 | C8 | H7 | 176.8° | 65.0° |
| C17 | C9 | C8 | H8 | 64.6° | 55.0° |
| O7 | C17 | O8 | H1 | 0.0° | 0.0° |
| O7 | C17 | C9 | H2 | 78.1° | 120.0° |
| O8 | C17 | C9 | H2 | 78.9° | 59.7° |
| H2 | C9 | N1 | H3 | 125.5° | 145.0° |
| H2 | C9 | C8 | H7 | 65.5° | 175.1° |
| H2 | C9 | C8 | H8 | 53.1° | 65.0° |
| H7 | C8 | C7 | H9 | 155.8° | 68.0° |
| H8 | C8 | C7 | H9 | 85.6° | 172.0° |
| H9 | C7 | C6 | H10 | 145.2° | 37.1° |
| H9 | C7 | C6 | H11 | 23.8° | 160.3° |
| H9 | C7 | N2 | H14 | 6.9° | 41.2° |
| H10 | C6 | C5 | H12 | 26.9° | 21.4° |
| H10 | C6 | C5 | H13 | 148.0° | 100.6° |
| H11 | C6 | C5 | H12 | 94.5° | 144.7° |
| H11 | C6 | C5 | H13 | 26.6° | 22.6° |
| H17 | C2 | O2 | H18 | 66.6° | 179.1° |
| H17 | C2 | C | H19 | 84.6° | 173.5° |
| H19 | C | N | H20 | 60.0° | 172.3° |
| H19 | C | N | H21 | 180.0° | 48.4° |
