EHB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | sing | 1.38Å | 1.31Å | |
| N | C7 | sing | 1.36Å | 1.34Å | |
| N | C11 | sing | 1.47Å | 1.53Å | |
| O | C9 | doub | 1.22Å | 1.21Å | |
| S | C4 | sing | 1.77Å | 1.46Å | |
| S | C7 | sing | 1.77Å | 1.60Å | |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | O13 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | |
| C8 | C9 | sing | 1.38Å | 1.40Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C7 | 109.4° | 118.2° |
| C3 | N | C11 | 119.0° | 120.8° |
| N | C3 | C2 | 128.8° | 127.8° |
| N | C3 | C4 | 112.3° | 114.7° |
| C7 | N | C11 | 131.6° | 120.9° |
| N | C7 | S | 110.6° | 106.0° |
| N | C7 | C8 | 124.9° | 127.0° |
| N | C11 | C12 | 119.7° | 109.5° |
| N | C11 | H11 | 106.2° | 109.4° |
| N | C11 | H11A | 106.2° | 109.4° |
| O | C9 | C8 | 123.2° | 120.0° |
| O | C9 | C10 | 117.9° | 120.0° |
| C4 | S | C7 | 96.1° | 94.8° |
| S | C4 | C3 | 111.7° | 106.3° |
| S | C4 | C5 | 128.6° | 132.1° |
| S | C7 | C8 | 124.5° | 127.0° |
| C2 | C1 | C6 | 119.5° | 120.7° |
| C2 | C1 | O13 | 120.1° | 119.7° |
| C1 | C2 | C3 | 120.5° | 120.7° |
| C1 | C2 | H2 | 119.7° | 119.7° |
| C6 | C1 | O13 | 120.4° | 119.6° |
| C1 | C6 | C5 | 120.9° | 119.4° |
| C1 | C6 | H6 | 119.6° | 120.3° |
| C1 | O13 | HO13 | 109.5° | 114.0° |
| C2 | C3 | C4 | 119.0° | 117.6° |
| C3 | C2 | H2 | 119.7° | 119.6° |
| C3 | C4 | C5 | 119.7° | 121.5° |
| C4 | C5 | C6 | 120.4° | 120.1° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | H6 | 119.6° | 120.3° |
| C7 | C8 | C9 | 129.2° | 120.0° |
| C7 | C8 | H8 | 115.4° | 120.0° |
| C8 | C9 | C10 | 118.9° | 120.0° |
| C9 | C8 | H8 | 115.4° | 120.0° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H10A | 109.4° | 109.5° |
| C9 | C10 | H10B | 109.5° | 109.5° |
| C12 | C11 | H11 | 106.2° | 109.5° |
| C12 | C11 | H11A | 106.2° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.4° |
| C11 | C12 | H12A | 109.5° | 109.5° |
| C11 | C12 | H12B | 109.4° | 109.5° |
| H10 | C10 | H10A | 109.4° | 109.4° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.4° |
| H11 | C11 | H11A | 112.5° | 109.5° |
| H12 | C12 | H12A | 109.4° | 109.4° |
| H12 | C12 | H12B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | N | C7 | C11 | 179.9° | 179.8° |
| N | C3 | C4 | S | 0.5° | 0.0° |
| C3 | N | C7 | S | 0.7° | 0.1° |
| N | C3 | C2 | C1 | 179.5° | 180.0° |
| N | C3 | C2 | C4 | 179.4° | 180.0° |
| N | C3 | C4 | C5 | 179.3° | 180.0° |
| C3 | N | C7 | C8 | 179.5° | 180.0° |
| C3 | N | C11 | C12 | 177.7° | 90.0° |
| N | C3 | C2 | H2 | 0.5° | 0.1° |
| C3 | N | C11 | H11 | 57.6° | 150.0° |
| C3 | N | C11 | H11A | 62.3° | 30.1° |
| N | C7 | S | C4 | 0.3° | 0.0° |
| N | C7 | S | C8 | 179.8° | 179.9° |
| C7 | N | C3 | C2 | 179.8° | 179.9° |
| C7 | N | C3 | C4 | 0.8° | 0.1° |
| N | C7 | C8 | C9 | 179.9° | 180.0° |
| C7 | N | C11 | C12 | 2.4° | 90.2° |
| N | C7 | C8 | H8 | 0.1° | 0.1° |
| C7 | N | C11 | H11 | 122.4° | 29.8° |
| C7 | N | C11 | H11A | 117.6° | 149.7° |
| C11 | N | C7 | S | 179.4° | 179.7° |
| C11 | N | C3 | C2 | 0.2° | 0.3° |
| C11 | N | C3 | C4 | 179.3° | 179.7° |
| C11 | N | C7 | C8 | 0.4° | 0.2° |
| N | C11 | C12 | H11 | 120.0° | 119.9° |
| N | C11 | C12 | H11A | 120.0° | 120.0° |
| N | C11 | H11 | H11A | 115.8° | 120.0° |
| N | C11 | C12 | H12 | 180.0° | 180.0° |
| N | C11 | C12 | H12A | 60.0° | 60.1° |
| N | C11 | C12 | H12B | 60.0° | 59.9° |
| O | C9 | C8 | C7 | 0.2° | 0.1° |
| O | C9 | C8 | C10 | 179.9° | 180.0° |
| O | C9 | C8 | H8 | 179.8° | 180.0° |
| O | C9 | C10 | H10 | 0.0° | 90.0° |
| O | C9 | C10 | H10A | 120.0° | 150.0° |
| O | C9 | C10 | H10B | 120.0° | 30.1° |
| S | C4 | C3 | C2 | 179.9° | 179.9° |
| S | C4 | C3 | C5 | 179.9° | 179.9° |
| S | C4 | C5 | C6 | 180.0° | 180.0° |
| C4 | S | C7 | C8 | 179.9° | 179.9° |
| S | C4 | C5 | H5 | 0.0° | 0.1° |
| C7 | S | C4 | C3 | 0.1° | 0.0° |
| C7 | S | C4 | C5 | 179.8° | 179.9° |
| S | C7 | C8 | C9 | 0.1° | 0.1° |
| S | C7 | C8 | H8 | 179.9° | 180.0° |
| C2 | C1 | C6 | O13 | 179.8° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C2 | C1 | O13 | HO13 | 180.0° | 90.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.1° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 179.7° | 179.9° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C1 | O13 | HO13 | 0.2° | 90.1° |
| O13 | C1 | C2 | C3 | 179.9° | 180.0° |
| O13 | C1 | C6 | C5 | 179.8° | 180.0° |
| O13 | C1 | C2 | H2 | 0.1° | 0.1° |
| O13 | C1 | C6 | H6 | 0.2° | 0.1° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 179.8° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 90.0° |
| C8 | C9 | C10 | H10A | 60.1° | 30.0° |
| C8 | C9 | C10 | H10B | 59.9° | 150.0° |
| C10 | C9 | C8 | H8 | 0.3° | 0.1° |
| C9 | C10 | H10 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10B | 120.0° | 120.1° |
| C9 | C10 | H10A | H10B | 120.0° | 120.0° |
| C12 | C11 | H11 | H11A | 115.8° | 120.1° |
| C11 | C12 | H12 | H12A | 120.0° | 119.9° |
| C11 | C12 | H12 | H12B | 120.0° | 120.1° |
| C11 | C12 | H12A | H12B | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H10 | C10 | H10A | H10B | 120.0° | 119.9° |
| H11 | C11 | C12 | H12 | 60.0° | 60.1° |
| H11 | C11 | C12 | H12A | 180.0° | 180.0° |
| H11 | C11 | C12 | H12B | 60.0° | 60.0° |
| H11A | C11 | C12 | H12 | 60.0° | 60.0° |
| H11A | C11 | C12 | H12A | 60.0° | 59.9° |
| H11A | C11 | C12 | H12B | 180.0° | 180.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
