EIN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | sing | 1.39Å | 1.48Å | Aromatic |
| C14 | C2 | doub | 1.39Å | 1.47Å | Aromatic |
| C14 | C4 | sing | 1.48Å | 1.49Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.39Å | 1.50Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C1 | doub | 1.39Å | 1.46Å | Aromatic |
| C17 | O1 | sing | 1.36Å | 1.48Å | |
| C1 | C2 | sing | 1.38Å | 1.45Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | C3 | sing | 1.43Å | 1.44Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.47Å | Aromatic |
| C4 | C9 | doub | 1.39Å | 1.48Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.44Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.47Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.76Å | |
| C8 | C9 | sing | 1.38Å | 1.45Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| S1 | O2 | doub | 1.42Å | 1.52Å | |
| S1 | O3 | doub | 1.42Å | 1.56Å | |
| S1 | N1 | sing | 1.66Å | 1.73Å | |
| N1 | C10 | sing | 1.46Å | 1.46Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C10 | C11 | sing | 1.53Å | 1.59Å | |
| C10 | P1 | sing | 1.82Å | 1.80Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| P1 | O4 | doub | 1.48Å | 1.69Å | |
| P1 | O5 | sing | 1.61Å | 1.72Å | |
| P1 | O6 | sing | 1.61Å | 1.64Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C2 | 119.0° | 119.9° |
| C15 | C14 | C4 | 120.4° | 120.0° |
| C14 | C15 | C16 | 120.6° | 119.9° |
| C14 | C15 | H15 | 119.7° | 120.0° |
| C2 | C14 | C4 | 120.6° | 120.1° |
| C14 | C2 | C1 | 120.9° | 119.9° |
| C14 | C2 | H2 | 119.5° | 120.0° |
| C14 | C4 | C5 | 120.1° | 120.1° |
| C14 | C4 | C9 | 121.5° | 120.2° |
| C16 | C15 | H15 | 119.7° | 120.1° |
| C15 | C16 | C17 | 119.9° | 120.1° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C17 | C16 | H16 | 120.1° | 120.0° |
| C16 | C17 | C1 | 119.3° | 120.1° |
| C16 | C17 | O1 | 122.2° | 120.0° |
| C1 | C17 | O1 | 118.5° | 119.9° |
| C17 | C1 | C2 | 120.3° | 120.1° |
| C17 | C1 | H1 | 119.9° | 119.9° |
| C17 | O1 | C3 | 113.8° | 106.8° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C2 | H2 | 119.5° | 120.0° |
| O1 | C3 | H31 | 109.5° | 109.5° |
| O1 | C3 | H32 | 109.4° | 109.5° |
| O1 | C3 | H33 | 109.5° | 109.5° |
| H31 | C3 | H32 | 109.5° | 109.5° |
| H31 | C3 | H33 | 109.5° | 109.5° |
| H32 | C3 | H33 | 109.5° | 109.4° |
| C5 | C4 | C9 | 118.5° | 119.7° |
| C4 | C5 | C6 | 120.9° | 119.9° |
| C4 | C5 | H5 | 119.6° | 120.1° |
| C4 | C9 | C8 | 120.2° | 119.9° |
| C4 | C9 | H9 | 119.9° | 120.1° |
| C6 | C5 | H5 | 119.5° | 120.1° |
| C5 | C6 | C7 | 120.6° | 120.1° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C7 | C6 | H6 | 119.7° | 119.9° |
| C6 | C7 | C8 | 120.3° | 120.2° |
| C6 | C7 | S1 | 119.1° | 119.9° |
| C8 | C7 | S1 | 120.6° | 119.9° |
| C7 | C8 | C9 | 119.6° | 120.1° |
| C7 | C8 | H8 | 120.2° | 119.9° |
| C7 | S1 | O2 | 110.0° | 105.8° |
| C7 | S1 | O3 | 109.3° | 105.8° |
| C7 | S1 | N1 | 107.7° | 107.4° |
| C9 | C8 | H8 | 120.2° | 120.0° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| O2 | S1 | O3 | 110.1° | 125.4° |
| O2 | S1 | N1 | 109.9° | 105.8° |
| O3 | S1 | N1 | 109.9° | 105.8° |
| S1 | N1 | C10 | 126.0° | 120.0° |
| S1 | N1 | HN1 | 104.3° | 120.0° |
| C10 | N1 | HN1 | 104.3° | 120.0° |
| N1 | C10 | C11 | 111.0° | 109.5° |
| N1 | C10 | P1 | 109.2° | 109.5° |
| N1 | C10 | H10 | 108.2° | 109.5° |
| C11 | C10 | P1 | 108.0° | 109.4° |
| C11 | C10 | H10 | 109.4° | 109.4° |
| C10 | C11 | C12 | 114.6° | 109.5° |
| C10 | C11 | C13 | 110.0° | 109.4° |
| C10 | C11 | H11 | 103.0° | 109.5° |
| P1 | C10 | H10 | 111.1° | 109.5° |
| C10 | P1 | O4 | 113.6° | 109.4° |
| C10 | P1 | O5 | 118.4° | 109.5° |
| C10 | P1 | O6 | 113.8° | 109.5° |
| C12 | C11 | C13 | 99.3° | 109.5° |
| C12 | C11 | H11 | 113.1° | 109.6° |
| C11 | C12 | H121 | 109.4° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.4° |
| C11 | C12 | H123 | 109.5° | 109.5° |
| C13 | C11 | H11 | 117.5° | 109.5° |
| C11 | C13 | H131 | 109.4° | 109.5° |
| C11 | C13 | H132 | 109.5° | 109.5° |
| C11 | C13 | H133 | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.4° | 109.5° |
| H122 | C12 | H123 | 109.4° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.4° | 109.5° |
| O4 | P1 | O5 | 102.1° | 109.4° |
| O4 | P1 | O6 | 100.4° | 109.5° |
| O5 | P1 | O6 | 106.4° | 109.5° |
| P1 | O5 | HO5 | 109.5° | 106.7° |
| P1 | O6 | HO6 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C2 | C4 | 179.8° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.0° | 0.5° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C14 | C2 | C1 | 0.2° | 0.0° |
| C15 | C14 | C2 | H2 | 179.9° | 180.0° |
| C15 | C14 | C4 | C5 | 38.0° | 140.0° |
| C15 | C14 | C4 | C9 | 142.6° | 39.8° |
| C2 | C14 | C15 | C16 | 0.2° | 0.3° |
| C2 | C14 | C15 | H15 | 179.8° | 180.0° |
| C14 | C2 | C1 | C17 | 0.1° | 0.0° |
| C14 | C2 | C1 | H2 | 180.0° | 180.0° |
| C14 | C2 | C1 | H1 | 179.9° | 180.0° |
| C2 | C14 | C4 | C5 | 141.8° | 40.0° |
| C2 | C14 | C4 | C9 | 37.6° | 140.3° |
| C4 | C14 | C15 | C16 | 179.6° | 179.8° |
| C4 | C14 | C15 | H15 | 0.4° | 0.0° |
| C4 | C14 | C2 | C1 | 179.7° | 180.0° |
| C4 | C14 | C2 | H2 | 0.3° | 0.0° |
| C14 | C4 | C5 | C9 | 179.4° | 179.8° |
| C14 | C4 | C5 | C6 | 179.8° | 179.7° |
| C14 | C4 | C5 | H5 | 0.2° | 0.2° |
| C14 | C4 | C9 | C8 | 179.7° | 179.9° |
| C14 | C4 | C9 | H9 | 0.2° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.5° |
| C15 | C16 | C17 | C1 | 0.2° | 0.5° |
| C15 | C16 | C17 | O1 | 179.9° | 179.7° |
| H15 | C15 | C16 | C17 | 180.0° | 179.7° |
| H15 | C15 | C16 | H16 | 0.0° | 0.2° |
| C16 | C17 | C1 | O1 | 179.9° | 179.7° |
| C16 | C17 | C1 | C2 | 0.3° | 0.3° |
| C16 | C17 | C1 | H1 | 179.7° | 179.8° |
| C16 | C17 | O1 | C3 | 5.1° | 0.3° |
| H16 | C16 | C17 | C1 | 179.8° | 180.0° |
| H16 | C16 | C17 | O1 | 0.1° | 0.3° |
| C17 | C1 | C2 | H1 | 180.0° | 180.0° |
| C17 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C17 | O1 | C3 | 175.0° | 180.0° |
| O1 | C17 | C1 | C2 | 179.8° | 180.0° |
| O1 | C17 | C1 | H1 | 0.2° | 0.0° |
| C17 | O1 | C3 | H31 | 110.8° | 180.0° |
| C17 | O1 | C3 | H32 | 9.2° | 60.0° |
| C17 | O1 | C3 | H33 | 129.2° | 60.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| O1 | C3 | H31 | H32 | 120.0° | 120.0° |
| O1 | C3 | H31 | H33 | 120.0° | 120.0° |
| O1 | C3 | H32 | H33 | 120.0° | 120.0° |
| H31 | C3 | H32 | H33 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.4° |
| C4 | C5 | C6 | C7 | 0.4° | 0.6° |
| C4 | C5 | C6 | H6 | 179.6° | 179.7° |
| C5 | C4 | C9 | C8 | 0.4° | 0.3° |
| C5 | C4 | C9 | H9 | 179.6° | 179.7° |
| C9 | C4 | C5 | C6 | 0.4° | 0.6° |
| C9 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C9 | C8 | C7 | 0.3° | 0.1° |
| C4 | C9 | C8 | H9 | 180.0° | 180.0° |
| C4 | C9 | C8 | H8 | 179.7° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.6° |
| C5 | C6 | C7 | C8 | 0.4° | 0.4° |
| C5 | C6 | C7 | S1 | 179.7° | 179.8° |
| H5 | C5 | C6 | C7 | 179.5° | 179.9° |
| H5 | C5 | C6 | H6 | 0.5° | 0.3° |
| C6 | C7 | C8 | S1 | 179.9° | 179.9° |
| C6 | C7 | C8 | C9 | 0.3° | 0.1° |
| C6 | C7 | C8 | H8 | 179.7° | 179.9° |
| C6 | C7 | S1 | O2 | 143.1° | 157.3° |
| C6 | C7 | S1 | O3 | 22.1° | 22.5° |
| C6 | C7 | S1 | N1 | 97.2° | 90.1° |
| H6 | C6 | C7 | C8 | 179.6° | 180.0° |
| H6 | C6 | C7 | S1 | 0.3° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 179.7° | 180.0° |
| C8 | C7 | S1 | O2 | 37.0° | 22.5° |
| C8 | C7 | S1 | O3 | 158.0° | 157.3° |
| C8 | C7 | S1 | N1 | 82.7° | 90.1° |
| S1 | C7 | C8 | C9 | 179.8° | 180.0° |
| S1 | C7 | C8 | H8 | 0.2° | 0.1° |
| C7 | S1 | O2 | O3 | 120.5° | 123.2° |
| C7 | S1 | O2 | N1 | 118.3° | 113.7° |
| C7 | S1 | O3 | N1 | 118.0° | 113.7° |
| C7 | S1 | N1 | C10 | 90.0° | 65.0° |
| C7 | S1 | N1 | HN1 | 30.0° | 115.0° |
| H8 | C8 | C9 | H9 | 0.3° | 0.0° |
| O2 | S1 | O3 | N1 | 121.2° | 123.1° |
| O2 | S1 | N1 | C10 | 29.8° | 177.6° |
| O2 | S1 | N1 | HN1 | 149.8° | 2.4° |
| O3 | S1 | N1 | C10 | 151.1° | 47.6° |
| O3 | S1 | N1 | HN1 | 89.0° | 132.4° |
| S1 | N1 | C10 | HN1 | 120.0° | 180.0° |
| S1 | N1 | C10 | C11 | 132.5° | 90.0° |
| S1 | N1 | C10 | P1 | 108.5° | 150.0° |
| S1 | N1 | C10 | H10 | 12.5° | 30.0° |
| N1 | C10 | C11 | P1 | 119.7° | 120.0° |
| N1 | C10 | C11 | H10 | 119.3° | 120.0° |
| N1 | C10 | P1 | H10 | 119.2° | 120.0° |
| N1 | C10 | C11 | C12 | 163.0° | 172.6° |
| N1 | C10 | C11 | C13 | 52.2° | 52.6° |
| N1 | C10 | C11 | H11 | 73.8° | 67.3° |
| N1 | C10 | P1 | O4 | 134.3° | 62.3° |
| N1 | C10 | P1 | O5 | 105.9° | 57.6° |
| N1 | C10 | P1 | O6 | 20.3° | 177.7° |
| HN1 | N1 | C10 | C11 | 107.5° | 90.0° |
| HN1 | N1 | C10 | P1 | 11.5° | 30.0° |
| HN1 | N1 | C10 | H10 | 132.5° | 150.0° |
| C11 | C10 | P1 | H10 | 120.0° | 119.9° |
| C10 | C11 | C12 | C13 | 117.1° | 119.9° |
| C10 | C11 | C12 | H11 | 117.6° | 120.0° |
| C10 | C11 | C13 | H11 | 117.3° | 119.9° |
| C10 | C11 | C12 | H121 | 7.3° | 71.9° |
| C10 | C11 | C12 | H122 | 127.3° | 168.2° |
| C10 | C11 | C12 | H123 | 112.7° | 48.2° |
| C10 | C11 | C13 | H131 | 98.9° | 73.4° |
| C10 | C11 | C13 | H132 | 141.1° | 46.6° |
| C10 | C11 | C13 | H133 | 21.1° | 166.6° |
| C11 | C10 | P1 | O4 | 104.9° | 177.6° |
| C11 | C10 | P1 | O5 | 14.9° | 62.4° |
| C11 | C10 | P1 | O6 | 141.1° | 57.6° |
| P1 | C10 | C11 | C12 | 77.3° | 52.6° |
| P1 | C10 | C11 | C13 | 171.9° | 67.4° |
| P1 | C10 | C11 | H11 | 45.9° | 172.7° |
| C10 | P1 | O4 | O5 | 128.7° | 120.0° |
| C10 | P1 | O4 | O6 | 121.8° | 120.0° |
| C10 | P1 | O5 | O6 | 129.6° | 120.1° |
| C10 | P1 | O5 | HO5 | 134.0° | 75.2° |
| C10 | P1 | O6 | HO6 | 41.4° | 180.0° |
| H10 | C10 | C11 | C12 | 43.8° | 67.4° |
| H10 | C10 | C11 | C13 | 67.1° | 172.6° |
| H10 | C10 | C11 | H11 | 167.0° | 52.7° |
| H10 | C10 | P1 | O4 | 15.1° | 57.7° |
| H10 | C10 | P1 | O5 | 134.9° | 177.6° |
| H10 | C10 | P1 | O6 | 99.0° | 62.3° |
| C12 | C11 | C13 | H11 | 122.2° | 120.1° |
| C11 | C12 | H121 | H122 | 120.0° | 119.9° |
| C11 | C12 | H121 | H123 | 120.0° | 120.0° |
| C11 | C12 | H122 | H123 | 120.0° | 120.0° |
| C12 | C11 | C13 | H131 | 140.6° | 46.6° |
| C12 | C11 | C13 | H132 | 20.5° | 166.6° |
| C12 | C11 | C13 | H133 | 99.5° | 73.4° |
| C13 | C11 | C12 | H121 | 109.8° | 48.1° |
| C13 | C11 | C12 | H122 | 10.2° | 71.9° |
| C13 | C11 | C12 | H123 | 130.2° | 168.1° |
| C11 | C13 | H131 | H132 | 120.0° | 120.0° |
| C11 | C13 | H131 | H133 | 120.0° | 119.9° |
| C11 | C13 | H132 | H133 | 120.0° | 120.0° |
| H11 | C11 | C12 | H121 | 124.9° | 168.1° |
| H11 | C11 | C12 | H122 | 115.1° | 48.1° |
| H11 | C11 | C12 | H123 | 4.9° | 71.9° |
| H11 | C11 | C13 | H131 | 18.4° | 166.7° |
| H11 | C11 | C13 | H132 | 101.7° | 73.3° |
| H11 | C11 | C13 | H133 | 138.4° | 46.7° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
| H131 | C13 | H132 | H133 | 120.0° | 120.0° |
| O4 | P1 | O5 | O6 | 104.8° | 120.0° |
| O4 | P1 | O5 | HO5 | 100.4° | 164.8° |
| O4 | P1 | O6 | HO6 | 80.3° | 60.0° |
| O5 | P1 | O6 | HO6 | 173.6° | 59.9° |
| O6 | P1 | O5 | HO5 | 4.4° | 44.9° |
