645
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.35Å | 1.24Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | doub | 1.39Å | 1.22Å | Aromatic |
| C1 | N2 | sing | 1.34Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.41Å | |
| C2 | C11 | sing | 1.47Å | 1.50Å | Aromatic |
| C3 | O2 | doub | 1.22Å | 1.59Å | |
| C3 | C4 | sing | 1.48Å | 1.22Å | |
| C4 | C5 | doub | 1.40Å | 1.50Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.45Å | Aromatic |
| C5 | CL1 | sing | 1.74Å | 1.49Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.46Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.63Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| S1 | O3 | doub | 1.42Å | 1.34Å | |
| S1 | O4 | doub | 1.42Å | 1.40Å | |
| S1 | C10 | sing | 1.81Å | 1.51Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C11 | N1 | doub | 1.31Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.48Å | 1.37Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | C12 | sing | 1.46Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.60Å | |
| C12 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | C15 | sing | 1.53Å | 1.48Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | doub | 1.40Å | 1.53Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.24Å | Aromatic |
| C17 | CL2 | sing | 1.74Å | 1.49Å | |
| C17 | C18 | sing | 1.38Å | 1.52Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | CL3 | sing | 1.74Å | 1.26Å | |
| C19 | C20 | sing | 1.38Å | 1.49Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.33Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | HO1 | 109.5° | 106.8° |
| O1 | C1 | C2 | 130.3° | 126.2° |
| O1 | C1 | N2 | 117.2° | 126.2° |
| C2 | C1 | N2 | 112.4° | 107.7° |
| C1 | C2 | C3 | 137.5° | 127.0° |
| C1 | C2 | C11 | 106.1° | 106.2° |
| C1 | N2 | N1 | 109.5° | 109.7° |
| C1 | N2 | C12 | 129.0° | 125.2° |
| C3 | C2 | C11 | 116.4° | 126.9° |
| C2 | C3 | O2 | 107.1° | 120.0° |
| C2 | C3 | C4 | 122.5° | 120.0° |
| C2 | C11 | N1 | 108.4° | 107.1° |
| C2 | C11 | C16 | 142.5° | 126.5° |
| O2 | C3 | C4 | 128.2° | 120.0° |
| C3 | C4 | C5 | 115.7° | 120.1° |
| C3 | C4 | C9 | 129.0° | 120.2° |
| C5 | C4 | C9 | 115.2° | 119.6° |
| C4 | C5 | CL1 | 122.3° | 120.1° |
| C4 | C5 | C6 | 118.6° | 119.9° |
| C4 | C9 | C8 | 124.0° | 119.9° |
| C4 | C9 | H9 | 118.0° | 120.0° |
| CL1 | C5 | C6 | 119.0° | 120.1° |
| C5 | C6 | C7 | 124.0° | 120.1° |
| C5 | C6 | H6 | 118.0° | 119.9° |
| C7 | C6 | H6 | 118.0° | 120.0° |
| C6 | C7 | C8 | 116.7° | 120.4° |
| C6 | C7 | S1 | 125.5° | 119.8° |
| C8 | C7 | S1 | 117.3° | 119.8° |
| C7 | C8 | C9 | 121.4° | 120.2° |
| C7 | C8 | H8 | 119.3° | 119.9° |
| C7 | S1 | O3 | 113.5° | 102.8° |
| C7 | S1 | O4 | 111.9° | 102.8° |
| C7 | S1 | C10 | 104.5° | 103.2° |
| C9 | C8 | H8 | 119.3° | 119.9° |
| C8 | C9 | H9 | 118.0° | 120.1° |
| O3 | S1 | O4 | 86.8° | 122.1° |
| O3 | S1 | C10 | 129.6° | 111.6° |
| O4 | S1 | C10 | 108.9° | 111.6° |
| S1 | C10 | H101 | 109.4° | 109.4° |
| S1 | C10 | H102 | 109.5° | 109.5° |
| S1 | C10 | H103 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| N1 | C11 | C16 | 109.0° | 126.4° |
| C11 | N1 | N2 | 103.6° | 109.4° |
| C11 | C16 | C17 | 111.1° | 120.1° |
| C11 | C16 | C21 | 129.0° | 120.2° |
| N1 | N2 | C12 | 121.5° | 125.1° |
| N2 | C12 | C13 | 98.3° | 109.5° |
| N2 | C12 | C14 | 122.3° | 109.5° |
| N2 | C12 | C15 | 112.1° | 109.5° |
| C13 | C12 | C14 | 102.2° | 109.4° |
| C13 | C12 | C15 | 106.4° | 109.4° |
| C12 | C13 | H131 | 109.4° | 109.5° |
| C12 | C13 | H132 | 109.5° | 109.5° |
| C12 | C13 | H133 | 109.5° | 109.5° |
| C14 | C12 | C15 | 112.7° | 109.5° |
| C12 | C14 | H141 | 109.5° | 109.5° |
| C12 | C14 | H142 | 109.4° | 109.6° |
| C12 | C14 | H143 | 109.5° | 109.4° |
| C12 | C15 | H151 | 109.5° | 109.5° |
| C12 | C15 | H152 | 109.5° | 109.4° |
| C12 | C15 | H153 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.4° | 109.5° |
| H152 | C15 | H153 | 109.4° | 109.5° |
| C17 | C16 | C21 | 119.9° | 119.7° |
| C16 | C17 | CL2 | 120.9° | 120.0° |
| C16 | C17 | C18 | 110.4° | 119.8° |
| C16 | C21 | C20 | 132.5° | 119.9° |
| C16 | C21 | H21 | 113.8° | 120.0° |
| CL2 | C17 | C18 | 128.8° | 120.1° |
| C17 | C18 | C19 | 124.5° | 120.2° |
| C17 | C18 | H18 | 117.7° | 119.9° |
| C19 | C18 | H18 | 117.7° | 119.9° |
| C18 | C19 | CL3 | 117.4° | 119.9° |
| C18 | C19 | C20 | 116.4° | 120.2° |
| CL3 | C19 | C20 | 126.1° | 119.9° |
| C19 | C20 | C21 | 116.2° | 120.1° |
| C19 | C20 | H20 | 121.9° | 120.0° |
| C21 | C20 | H20 | 121.9° | 119.9° |
| C20 | C21 | H21 | 113.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N2 | 178.2° | 179.7° |
| O1 | C1 | C2 | C3 | 1.7° | 0.2° |
| O1 | C1 | C2 | C11 | 179.8° | 179.9° |
| O1 | C1 | N2 | N1 | 179.3° | 180.0° |
| O1 | C1 | N2 | C12 | 0.8° | 0.1° |
| HO1 | O1 | C1 | C2 | 41.2° | 84.7° |
| HO1 | O1 | C1 | N2 | 140.7° | 95.7° |
| C1 | C2 | C3 | C11 | 178.0° | 179.6° |
| C1 | C2 | C3 | O2 | 2.8° | 85.6° |
| C1 | C2 | C3 | C4 | 161.6° | 94.4° |
| C1 | C2 | C11 | N1 | 2.0° | 0.3° |
| C1 | C2 | C11 | C16 | 174.6° | 179.8° |
| C2 | C1 | N2 | N1 | 0.9° | 0.4° |
| C2 | C1 | N2 | C12 | 179.2° | 179.8° |
| N2 | C1 | C2 | C3 | 176.5° | 179.9° |
| N2 | C1 | C2 | C11 | 1.7° | 0.4° |
| C1 | N2 | N1 | C11 | 0.5° | 0.2° |
| C1 | N2 | N1 | C12 | 180.0° | 179.8° |
| C1 | N2 | C12 | C13 | 104.3° | 179.8° |
| C1 | N2 | C12 | C14 | 5.8° | 59.8° |
| C1 | N2 | C12 | C15 | 144.2° | 60.2° |
| C2 | C3 | O2 | C4 | 163.3° | 180.0° |
| C2 | C3 | C4 | C5 | 109.0° | 176.3° |
| C2 | C3 | C4 | C9 | 72.9° | 3.9° |
| C3 | C2 | C11 | N1 | 176.6° | 180.0° |
| C3 | C2 | C11 | C16 | 6.9° | 0.1° |
| C11 | C2 | C3 | O2 | 179.2° | 94.0° |
| C11 | C2 | C3 | C4 | 16.4° | 86.0° |
| C2 | C11 | N1 | C16 | 177.8° | 179.9° |
| C2 | C11 | N1 | N2 | 1.4° | 0.1° |
| C2 | C11 | C16 | C17 | 113.6° | 64.3° |
| C2 | C11 | C16 | C21 | 67.0° | 116.0° |
| O2 | C3 | C4 | C5 | 90.0° | 3.7° |
| O2 | C3 | C4 | C9 | 88.0° | 176.1° |
| C3 | C4 | C5 | C9 | 178.3° | 179.8° |
| C3 | C4 | C5 | CL1 | 0.6° | 0.3° |
| C3 | C4 | C5 | C6 | 178.5° | 179.7° |
| C3 | C4 | C9 | C8 | 177.5° | 180.0° |
| C3 | C4 | C9 | H9 | 2.5° | 0.0° |
| C4 | C5 | CL1 | C6 | 177.9° | 179.4° |
| C4 | C5 | C6 | C7 | 1.5° | 0.6° |
| C4 | C5 | C6 | H6 | 178.5° | 179.7° |
| C5 | C4 | C9 | C8 | 0.6° | 0.2° |
| C5 | C4 | C9 | H9 | 179.4° | 179.7° |
| C9 | C4 | C5 | CL1 | 177.7° | 179.9° |
| C9 | C4 | C5 | C6 | 0.1° | 0.5° |
| C4 | C9 | C8 | C7 | 0.0° | 0.1° |
| C4 | C9 | C8 | H9 | 180.0° | 180.0° |
| C4 | C9 | C8 | H8 | 180.0° | 180.0° |
| CL1 | C5 | C6 | C7 | 176.5° | 180.0° |
| CL1 | C5 | C6 | H6 | 3.5° | 0.3° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 2.0° | 0.3° |
| C5 | C6 | C7 | S1 | 169.8° | 179.7° |
| C6 | C7 | C8 | S1 | 172.5° | 180.0° |
| C6 | C7 | C8 | C9 | 1.2° | 0.0° |
| C6 | C7 | C8 | H8 | 178.8° | 179.9° |
| C6 | C7 | S1 | O3 | 78.1° | 153.8° |
| C6 | C7 | S1 | O4 | 174.3° | 26.1° |
| C6 | C7 | S1 | C10 | 68.0° | 90.0° |
| H6 | C6 | C7 | C8 | 178.0° | 180.0° |
| H6 | C6 | C7 | S1 | 10.2° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C7 | S1 | O3 | 110.1° | 26.2° |
| C8 | C7 | S1 | O4 | 13.9° | 153.8° |
| C8 | C7 | S1 | C10 | 103.7° | 90.0° |
| S1 | C7 | C8 | C9 | 171.3° | 180.0° |
| S1 | C7 | C8 | H8 | 8.7° | 0.1° |
| C7 | S1 | O3 | O4 | 112.5° | 114.3° |
| C7 | S1 | O3 | C10 | 135.5° | 110.0° |
| C7 | S1 | O4 | C10 | 115.0° | 110.0° |
| C7 | S1 | C10 | H101 | 102.7° | 180.0° |
| C7 | S1 | C10 | H102 | 17.2° | 60.0° |
| C7 | S1 | C10 | H103 | 137.3° | 60.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.1° |
| O3 | S1 | O4 | C10 | 131.0° | 135.7° |
| O3 | S1 | C10 | H101 | 35.7° | 70.2° |
| O3 | S1 | C10 | H102 | 155.6° | 49.7° |
| O3 | S1 | C10 | H103 | 84.3° | 169.7° |
| O4 | S1 | C10 | H101 | 137.6° | 70.3° |
| O4 | S1 | C10 | H102 | 102.4° | 169.8° |
| O4 | S1 | C10 | H103 | 17.6° | 49.8° |
| S1 | C10 | H101 | H102 | 120.0° | 120.0° |
| S1 | C10 | H101 | H103 | 120.0° | 120.0° |
| S1 | C10 | H102 | H103 | 120.1° | 120.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| C11 | N1 | N2 | C12 | 179.5° | 180.0° |
| N1 | C11 | C16 | C17 | 69.9° | 115.8° |
| N1 | C11 | C16 | C21 | 109.5° | 63.9° |
| C16 | C11 | N1 | N2 | 176.4° | 180.0° |
| C11 | C16 | C17 | C21 | 179.5° | 179.7° |
| C11 | C16 | C17 | CL2 | 0.3° | 0.3° |
| C11 | C16 | C17 | C18 | 179.6° | 179.8° |
| C11 | C16 | C21 | C20 | 179.3° | 180.0° |
| C11 | C16 | C21 | H21 | 0.7° | 0.0° |
| N1 | N2 | C12 | C13 | 75.7° | 0.0° |
| N1 | N2 | C12 | C14 | 174.3° | 120.0° |
| N1 | N2 | C12 | C15 | 35.8° | 120.0° |
| N2 | C12 | C13 | C14 | 125.7° | 120.0° |
| N2 | C12 | C13 | C15 | 116.0° | 120.0° |
| N2 | C12 | C14 | C15 | 138.2° | 120.0° |
| N2 | C12 | C13 | H131 | 30.7° | 180.0° |
| N2 | C12 | C13 | H132 | 150.6° | 60.0° |
| N2 | C12 | C13 | H133 | 89.4° | 60.0° |
| N2 | C12 | C14 | H141 | 164.4° | 60.0° |
| N2 | C12 | C14 | H142 | 75.6° | 180.0° |
| N2 | C12 | C14 | H143 | 44.4° | 60.0° |
| N2 | C12 | C15 | H151 | 87.9° | 60.0° |
| N2 | C12 | C15 | H152 | 32.2° | 60.0° |
| N2 | C12 | C15 | H153 | 152.2° | 179.9° |
| C13 | C12 | C14 | C15 | 113.7° | 119.9° |
| C12 | C13 | H131 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H133 | 120.0° | 120.0° |
| C12 | C13 | H132 | H133 | 120.0° | 120.0° |
| C13 | C12 | C14 | H141 | 56.3° | 60.1° |
| C13 | C12 | C14 | H142 | 176.3° | 60.0° |
| C13 | C12 | C14 | H143 | 63.7° | 180.0° |
| C13 | C12 | C15 | H151 | 18.5° | 60.0° |
| C13 | C12 | C15 | H152 | 138.5° | 180.0° |
| C13 | C12 | C15 | H153 | 101.5° | 60.0° |
| C14 | C12 | C13 | H131 | 156.3° | 60.0° |
| C14 | C12 | C13 | H132 | 83.7° | 60.0° |
| C14 | C12 | C13 | H133 | 36.3° | 180.0° |
| C12 | C14 | H141 | H142 | 120.0° | 120.2° |
| C12 | C14 | H141 | H143 | 120.0° | 120.0° |
| C12 | C14 | H142 | H143 | 120.0° | 120.0° |
| C14 | C12 | C15 | H151 | 129.6° | 180.0° |
| C14 | C12 | C15 | H152 | 110.4° | 60.1° |
| C14 | C12 | C15 | H153 | 9.6° | 59.9° |
| C15 | C12 | C13 | H131 | 85.4° | 60.0° |
| C15 | C12 | C13 | H132 | 34.6° | 180.0° |
| C15 | C12 | C13 | H133 | 154.6° | 60.0° |
| C15 | C12 | C14 | H141 | 57.4° | 180.0° |
| C15 | C12 | C14 | H142 | 62.6° | 59.9° |
| C15 | C12 | C14 | H143 | 177.4° | 60.0° |
| C12 | C15 | H151 | H152 | 120.0° | 119.9° |
| C12 | C15 | H151 | H153 | 120.0° | 120.0° |
| C12 | C15 | H152 | H153 | 120.0° | 120.0° |
| H131 | C13 | H132 | H133 | 120.0° | 120.0° |
| H141 | C14 | H142 | H143 | 120.0° | 119.9° |
| H151 | C15 | H152 | H153 | 120.0° | 120.1° |
| C16 | C17 | CL2 | C18 | 179.8° | 179.5° |
| C16 | C17 | C18 | C19 | 0.2° | 0.5° |
| C16 | C17 | C18 | H18 | 179.8° | 179.7° |
| C17 | C16 | C21 | C20 | 0.0° | 0.3° |
| C17 | C16 | C21 | H21 | 180.0° | 179.7° |
| C21 | C16 | C17 | CL2 | 179.7° | 180.0° |
| C21 | C16 | C17 | C18 | 0.1° | 0.5° |
| C16 | C21 | C20 | C19 | 0.4° | 0.0° |
| C16 | C21 | C20 | H21 | 180.0° | 180.0° |
| C16 | C21 | C20 | H20 | 179.6° | 180.0° |
| CL2 | C17 | C18 | C19 | 180.0° | 180.0° |
| CL2 | C17 | C18 | H18 | 0.0° | 0.2° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | CL3 | 179.6° | 179.7° |
| C17 | C18 | C19 | C20 | 0.6° | 0.1° |
| C18 | C19 | CL3 | C20 | 179.8° | 179.9° |
| C18 | C19 | C20 | C21 | 0.7° | 0.1° |
| C18 | C19 | C20 | H20 | 179.3° | 179.9° |
| H18 | C18 | C19 | CL3 | 0.4° | 0.1° |
| H18 | C18 | C19 | C20 | 179.4° | 180.0° |
| CL3 | C19 | C20 | C21 | 179.5° | 180.0° |
| CL3 | C19 | C20 | H20 | 0.5° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | H21 | 179.6° | 179.9° |
| H20 | C20 | C21 | H21 | 0.4° | 0.0° |
