A1EUC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.36Å | 1.36Å | |
| C | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.78Å | |
| S | C5 | sing | 1.76Å | 1.78Å | |
| C5 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | CL | sing | 1.74Å | 1.73Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| O3 | P | doub | 1.48Å | 1.53Å | |
| O2 | P | sing | 1.61Å | 1.53Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| C15 | O5 | sing | 1.43Å | 1.42Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | N | sing | 1.47Å | 1.47Å | |
| C14 | O1 | sing | 1.43Å | 1.43Å | |
| P | O1 | sing | 1.61Å | 1.59Å | |
| P | O4 | sing | 1.61Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 1.01Å | 1.00Å | |
| N | H14 | sing | 1.01Å | 1.00Å | |
| O | H16 | sing | 0.97Å | 0.95Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.08Å | 1.08Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å | |
| O4 | H21 | sing | 0.97Å | 0.95Å | |
| O5 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 120.0° | 120.0° |
| O | C | C16 | 119.6° | 120.0° |
| C | O | H16 | 109.5° | 114.0° |
| C1 | C | C16 | 120.4° | 120.0° |
| C | C1 | C2 | 119.5° | 120.1° |
| C | C1 | H1 | 120.3° | 119.9° |
| C | C16 | C4 | 119.7° | 119.8° |
| C | C16 | H12 | 120.2° | 120.1° |
| C1 | C2 | C3 | 120.6° | 120.1° |
| C2 | C1 | H1 | 120.3° | 119.9° |
| C1 | C2 | H2 | 119.7° | 119.9° |
| C16 | C4 | C3 | 120.1° | 119.9° |
| C16 | C4 | S | 120.4° | 120.0° |
| C4 | C16 | H12 | 120.1° | 120.1° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C3 | C2 | H2 | 119.7° | 119.9° |
| C2 | C3 | H3 | 120.1° | 119.9° |
| C3 | C4 | S | 119.5° | 120.1° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C4 | S | C5 | 102.6° | 103.0° |
| S | C5 | C8 | 120.4° | 120.1° |
| S | C5 | C6 | 120.3° | 120.1° |
| C8 | C5 | C6 | 119.4° | 119.8° |
| C5 | C8 | C9 | 119.7° | 119.9° |
| C5 | C8 | H5 | 120.2° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C5 | C6 | H4 | 119.9° | 120.0° |
| C8 | C9 | CL | 118.0° | 119.9° |
| C8 | C9 | C10 | 122.2° | 120.1° |
| C9 | C8 | H5 | 120.1° | 120.1° |
| C6 | C7 | C10 | 121.6° | 120.1° |
| C7 | C6 | H4 | 119.9° | 120.0° |
| C6 | C7 | H19 | 119.2° | 120.0° |
| CL | C9 | C10 | 119.8° | 120.0° |
| C9 | C10 | C7 | 116.9° | 120.1° |
| C9 | C10 | C11 | 123.2° | 119.9° |
| C7 | C10 | C11 | 119.8° | 119.9° |
| C10 | C7 | H19 | 119.2° | 119.9° |
| C10 | C11 | C12 | 114.9° | 109.5° |
| C10 | C11 | H6 | 108.1° | 109.4° |
| C10 | C11 | H7 | 108.1° | 109.5° |
| C11 | C12 | C13 | 114.3° | 109.4° |
| C12 | C11 | H6 | 108.1° | 109.5° |
| C12 | C11 | H7 | 108.1° | 109.5° |
| C11 | C12 | H8 | 108.3° | 109.4° |
| C11 | C12 | H9 | 108.3° | 109.4° |
| C12 | C13 | C15 | 112.2° | 109.5° |
| C12 | C13 | C14 | 109.4° | 109.4° |
| C12 | C13 | N | 107.5° | 109.5° |
| C13 | C12 | H8 | 108.2° | 109.5° |
| C13 | C12 | H9 | 108.3° | 109.5° |
| O3 | P | O2 | 108.7° | 109.5° |
| O3 | P | O1 | 106.1° | 109.4° |
| O3 | P | O4 | 113.9° | 109.5° |
| O2 | P | O1 | 107.5° | 109.5° |
| O2 | P | O4 | 112.7° | 109.5° |
| P | O2 | H20 | 109.5° | 114.0° |
| C13 | C15 | O5 | 110.4° | 109.5° |
| C15 | C13 | C14 | 110.0° | 109.4° |
| C15 | C13 | N | 108.8° | 109.5° |
| C13 | C15 | H10 | 109.2° | 109.5° |
| C13 | C15 | H11 | 109.2° | 109.5° |
| O5 | C15 | H10 | 109.2° | 109.5° |
| O5 | C15 | H11 | 109.2° | 109.4° |
| C15 | O5 | H22 | 109.5° | 114.0° |
| C14 | C13 | N | 108.9° | 109.5° |
| C13 | C14 | O1 | 108.9° | 109.5° |
| C13 | C14 | H17 | 109.6° | 109.5° |
| C13 | C14 | H18 | 109.6° | 109.4° |
| C13 | N | H13 | 109.5° | 111.0° |
| C13 | N | H14 | 109.5° | 111.0° |
| C14 | O1 | P | 124.7° | 123.0° |
| O1 | C14 | H17 | 109.6° | 109.5° |
| O1 | C14 | H18 | 109.6° | 109.5° |
| O1 | P | O4 | 107.5° | 109.4° |
| P | O4 | H21 | 109.5° | 114.0° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H13 | N | H14 | 109.5° | 111.0° |
| H17 | C14 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C16 | 179.9° | 179.5° |
| O | C | C1 | C2 | 179.9° | 180.0° |
| O | C | C16 | C4 | 180.0° | 180.0° |
| O | C | C1 | H1 | 0.1° | 0.2° |
| O | C | C16 | H12 | 0.0° | 0.3° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C | C16 | C4 | 0.1° | 0.5° |
| C | C1 | C2 | C3 | 0.1° | 0.3° |
| C | C1 | C2 | H2 | 179.9° | 179.8° |
| C1 | C | C16 | H12 | 179.9° | 179.8° |
| C1 | C | O | H16 | 180.0° | 90.1° |
| C16 | C | C1 | C2 | 0.3° | 0.5° |
| C | C16 | C4 | H12 | 180.0° | 179.7° |
| C | C16 | C4 | C3 | 0.1° | 0.3° |
| C | C16 | C4 | S | 179.0° | 179.8° |
| C16 | C | C1 | H1 | 179.7° | 179.8° |
| C16 | C | O | H16 | 0.1° | 89.5° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C16 | C4 | C3 | C2 | 0.3° | 0.0° |
| C16 | C4 | C3 | S | 179.1° | 179.9° |
| C16 | C4 | S | C5 | 116.1° | 174.3° |
| C16 | C4 | C3 | H3 | 179.7° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | S | 178.8° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| C3 | C4 | S | C5 | 63.0° | 5.6° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C16 | H12 | 179.9° | 180.0° |
| C4 | S | C5 | C8 | 60.7° | 85.2° |
| C4 | S | C5 | C6 | 120.5° | 95.1° |
| S | C4 | C3 | H3 | 1.2° | 0.0° |
| S | C4 | C16 | H12 | 1.0° | 0.1° |
| S | C5 | C8 | C6 | 178.8° | 179.7° |
| S | C5 | C8 | C9 | 177.7° | 179.7° |
| S | C5 | C6 | C7 | 177.8° | 179.7° |
| S | C5 | C6 | H4 | 2.3° | 0.3° |
| S | C5 | C8 | H5 | 2.3° | 0.3° |
| C5 | C8 | C9 | H5 | 180.0° | 180.0° |
| C8 | C5 | C6 | C7 | 1.1° | 0.0° |
| C5 | C8 | C9 | CL | 180.0° | 180.0° |
| C5 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C5 | C6 | H4 | 178.9° | 180.0° |
| C6 | C5 | C8 | C9 | 1.1° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C10 | 0.1° | 0.0° |
| C6 | C5 | C8 | H5 | 178.9° | 180.0° |
| C5 | C6 | C7 | H19 | 179.9° | 180.0° |
| C8 | C9 | CL | C10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C7 | 1.2° | 0.0° |
| C8 | C9 | C10 | C11 | 175.4° | 180.0° |
| C6 | C7 | C10 | C9 | 1.2° | 0.0° |
| C6 | C7 | C10 | H19 | 180.0° | 180.0° |
| C6 | C7 | C10 | C11 | 175.5° | 180.0° |
| CL | C9 | C10 | C7 | 178.8° | 180.0° |
| CL | C9 | C10 | C11 | 4.6° | 0.0° |
| CL | C9 | C8 | H5 | 0.0° | 0.0° |
| C9 | C10 | C7 | C11 | 176.7° | 180.0° |
| C9 | C10 | C11 | C12 | 66.8° | 85.0° |
| C10 | C9 | C8 | H5 | 179.9° | 180.0° |
| C9 | C10 | C11 | H6 | 172.4° | 155.0° |
| C9 | C10 | C11 | H7 | 54.0° | 35.0° |
| C9 | C10 | C7 | H19 | 178.8° | 179.9° |
| C7 | C10 | C11 | C12 | 116.7° | 95.0° |
| C10 | C7 | C6 | H4 | 179.9° | 180.0° |
| C7 | C10 | C11 | H6 | 4.1° | 25.0° |
| C7 | C10 | C11 | H7 | 122.5° | 145.0° |
| C10 | C11 | C12 | H6 | 120.8° | 120.0° |
| C10 | C11 | C12 | H7 | 120.8° | 120.0° |
| C10 | C11 | C12 | C13 | 162.7° | 180.0° |
| C10 | C11 | H6 | H7 | 117.5° | 120.0° |
| C10 | C11 | C12 | H8 | 42.0° | 60.0° |
| C10 | C11 | C12 | H9 | 76.6° | 60.0° |
| C11 | C10 | C7 | H19 | 4.5° | 0.0° |
| C11 | C12 | C13 | H8 | 120.7° | 120.0° |
| C11 | C12 | C13 | H9 | 120.7° | 119.9° |
| C11 | C12 | C13 | C15 | 90.4° | 65.0° |
| C11 | C12 | C13 | C14 | 147.2° | 175.0° |
| C11 | C12 | C13 | N | 29.1° | 55.0° |
| C12 | C11 | H6 | H7 | 117.5° | 120.0° |
| C11 | C12 | H8 | H9 | 117.8° | 120.0° |
| C12 | C13 | C15 | C14 | 122.1° | 119.9° |
| C12 | C13 | C15 | N | 118.8° | 120.0° |
| C12 | C13 | C15 | O5 | 105.5° | 59.9° |
| C12 | C13 | C14 | N | 117.2° | 120.0° |
| C12 | C13 | C14 | O1 | 86.1° | 180.0° |
| C13 | C12 | C11 | H6 | 76.5° | 60.0° |
| C13 | C12 | C11 | H7 | 41.9° | 60.0° |
| C13 | C12 | H8 | H9 | 117.8° | 120.1° |
| C12 | C13 | C15 | H10 | 14.6° | 180.0° |
| C12 | C13 | C15 | H11 | 134.4° | 60.0° |
| C12 | C13 | N | H13 | 180.0° | 60.0° |
| C12 | C13 | N | H14 | 60.0° | 64.0° |
| C12 | C13 | C14 | H17 | 153.9° | 59.9° |
| C12 | C13 | C14 | H18 | 33.7° | 60.0° |
| O3 | P | O2 | O1 | 114.4° | 120.0° |
| O3 | P | O2 | O4 | 127.3° | 120.0° |
| O3 | P | O1 | C14 | 20.4° | 55.0° |
| O3 | P | O1 | O4 | 122.2° | 120.0° |
| O3 | P | O2 | H20 | 0.0° | 60.0° |
| O3 | P | O4 | H21 | 0.0° | 180.0° |
| O2 | P | O1 | C14 | 95.8° | 175.0° |
| O2 | P | O1 | O4 | 121.6° | 120.0° |
| O2 | P | O4 | H21 | 124.5° | 59.9° |
| C13 | C15 | O5 | H10 | 120.1° | 120.1° |
| C13 | C15 | O5 | H11 | 120.1° | 120.0° |
| C15 | C13 | C14 | N | 119.1° | 120.0° |
| C15 | C13 | C14 | O1 | 150.2° | 60.0° |
| C15 | C13 | C12 | H8 | 30.3° | 54.9° |
| C15 | C13 | C12 | H9 | 148.8° | 175.0° |
| C13 | C15 | H10 | H11 | 119.6° | 120.0° |
| C15 | C13 | N | H13 | 58.3° | 180.0° |
| C15 | C13 | N | H14 | 178.3° | 56.0° |
| C15 | C13 | C14 | H17 | 30.2° | 60.0° |
| C15 | C13 | C14 | H18 | 90.0° | 180.0° |
| C13 | C15 | O5 | H22 | 180.0° | 180.0° |
| O5 | C15 | C13 | C14 | 132.4° | 60.0° |
| O5 | C15 | C13 | N | 13.3° | 180.0° |
| O5 | C15 | H10 | H11 | 119.6° | 120.0° |
| C13 | C14 | O1 | H17 | 119.9° | 120.0° |
| C13 | C14 | O1 | H18 | 119.9° | 120.0° |
| C13 | C14 | O1 | P | 120.0° | 180.0° |
| C14 | C13 | C12 | H8 | 92.1° | 65.0° |
| C14 | C13 | C12 | H9 | 26.4° | 55.1° |
| C14 | C13 | C15 | H10 | 107.4° | 60.0° |
| C14 | C13 | C15 | H11 | 12.3° | 180.0° |
| C14 | C13 | N | H13 | 61.6° | 60.0° |
| C14 | C13 | N | H14 | 58.4° | 176.0° |
| C13 | C14 | H17 | H18 | 120.3° | 119.9° |
| N | C13 | C14 | O1 | 31.0° | 60.0° |
| N | C13 | C12 | H8 | 149.8° | 175.0° |
| N | C13 | C12 | H9 | 91.6° | 64.9° |
| N | C13 | C15 | H10 | 133.4° | 60.0° |
| N | C13 | C15 | H11 | 106.9° | 60.0° |
| C13 | N | H13 | H14 | 120.0° | 124.0° |
| N | C13 | C14 | H17 | 88.9° | 180.0° |
| N | C13 | C14 | H18 | 150.9° | 60.0° |
| C14 | O1 | P | O4 | 142.6° | 65.0° |
| O1 | C14 | H17 | H18 | 120.2° | 120.0° |
| P | O1 | C14 | H17 | 120.1° | 60.0° |
| P | O1 | C14 | H18 | 0.0° | 60.0° |
| O1 | P | O2 | H20 | 114.4° | 180.0° |
| O1 | P | O4 | H21 | 117.2° | 60.1° |
| O4 | P | O2 | H20 | 127.3° | 60.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| H4 | C6 | C7 | H19 | 0.1° | 0.0° |
| H6 | C11 | C12 | H8 | 162.8° | 180.0° |
| H6 | C11 | C12 | H9 | 44.3° | 59.9° |
| H7 | C11 | C12 | H8 | 78.8° | 60.0° |
| H7 | C11 | C12 | H9 | 162.6° | 180.0° |
| H10 | C15 | O5 | H22 | 59.9° | 60.0° |
| H11 | C15 | O5 | H22 | 59.9° | 60.0° |
