EAE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C2 | N3 | sing | 1.47Å | 1.48Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.38Å | 1.49Å | |
| C14 | C4 | doub | 1.39Å | 1.35Å | |
| C15 | O17 | doub | 1.22Å | 1.22Å | |
| N3 | C4 | sing | 1.35Å | 1.33Å | |
| N3 | C13 | sing | 1.38Å | 1.36Å | |
| C4 | S5 | sing | 1.77Å | 1.77Å | |
| C13 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | O10 | sing | 1.43Å | 1.44Å | |
| S5 | C6 | sing | 1.77Å | 1.74Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | O10 | sing | 1.36Å | 1.41Å | |
| C9 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 111.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 109.0° | 109.5° |
| C1 | C2 | H5 | 109.0° | 109.5° |
| C2 | N3 | C4 | 125.0° | 120.9° |
| C2 | N3 | C13 | 121.8° | 120.9° |
| N3 | C2 | H4 | 108.9° | 109.5° |
| N3 | C2 | H5 | 108.9° | 109.5° |
| C16 | C15 | C14 | 119.4° | 120.0° |
| C16 | C15 | O17 | 118.0° | 120.0° |
| C15 | C16 | H12 | 109.5° | 109.5° |
| C15 | C16 | H13 | 109.5° | 109.5° |
| C15 | C16 | H14 | 109.5° | 109.4° |
| C15 | C14 | C4 | 130.2° | 120.1° |
| C14 | C15 | O17 | 122.6° | 119.9° |
| C15 | C14 | H10 | 114.9° | 120.0° |
| C14 | C4 | N3 | 126.8° | 127.0° |
| C14 | C4 | S5 | 118.9° | 127.0° |
| C4 | C14 | H10 | 114.9° | 120.0° |
| C4 | N3 | C13 | 113.1° | 118.2° |
| N3 | C4 | S5 | 114.4° | 106.0° |
| N3 | C13 | C12 | 129.3° | 127.7° |
| N3 | C13 | C6 | 111.8° | 114.6° |
| C4 | S5 | C6 | 86.5° | 94.8° |
| C12 | C13 | C6 | 118.8° | 117.6° |
| C13 | C12 | C9 | 120.1° | 120.7° |
| C13 | C12 | H9 | 120.0° | 119.6° |
| C13 | C6 | S5 | 113.9° | 106.4° |
| C13 | C6 | C7 | 122.6° | 121.5° |
| C12 | C9 | O10 | 118.7° | 119.7° |
| C12 | C9 | C8 | 119.7° | 120.7° |
| C9 | C12 | H9 | 119.9° | 119.6° |
| C11 | O10 | C9 | 123.8° | 117.0° |
| O10 | C11 | H6 | 109.5° | 109.5° |
| O10 | C11 | H7 | 109.5° | 109.5° |
| O10 | C11 | H8 | 109.4° | 109.4° |
| S5 | C6 | C7 | 123.5° | 132.2° |
| C6 | C7 | C8 | 118.1° | 120.1° |
| C6 | C7 | H15 | 121.0° | 119.9° |
| O10 | C9 | C8 | 121.7° | 119.7° |
| C9 | C8 | C7 | 120.7° | 119.4° |
| C9 | C8 | H16 | 119.6° | 120.3° |
| C8 | C7 | H15 | 121.0° | 120.0° |
| C7 | C8 | H16 | 119.6° | 120.3° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H6 | C11 | H8 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H14 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | H4 | 120.3° | 120.0° |
| C1 | C2 | N3 | H5 | 120.3° | 119.9° |
| C1 | C2 | N3 | C4 | 91.4° | 90.0° |
| C1 | C2 | N3 | C13 | 92.1° | 90.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | H4 | H5 | 119.1° | 120.0° |
| C2 | N3 | C4 | C14 | 9.2° | 0.1° |
| C2 | N3 | C4 | C13 | 176.8° | 179.9° |
| C2 | N3 | C4 | S5 | 169.9° | 180.0° |
| C2 | N3 | C13 | C12 | 6.8° | 0.1° |
| C2 | N3 | C13 | C6 | 171.9° | 180.0° |
| N3 | C2 | C1 | H1 | 180.0° | 180.0° |
| N3 | C2 | C1 | H2 | 60.0° | 60.1° |
| N3 | C2 | C1 | H3 | 60.0° | 60.0° |
| N3 | C2 | H4 | H5 | 119.0° | 120.0° |
| C16 | C15 | C14 | O17 | 179.5° | 180.0° |
| C16 | C15 | C14 | C4 | 174.0° | 180.0° |
| C16 | C15 | C14 | H10 | 6.0° | 0.0° |
| C15 | C16 | H12 | H13 | 120.0° | 120.0° |
| C15 | C16 | H12 | H14 | 120.0° | 120.0° |
| C15 | C16 | H13 | H14 | 120.0° | 120.0° |
| C15 | C14 | C4 | H10 | 180.0° | 180.0° |
| C15 | C14 | C4 | N3 | 179.4° | 180.0° |
| C15 | C14 | C4 | S5 | 0.4° | 0.1° |
| C14 | C15 | C16 | H12 | 179.6° | 90.0° |
| C14 | C15 | C16 | H13 | 60.4° | 150.0° |
| C14 | C15 | C16 | H14 | 59.5° | 30.0° |
| C4 | C14 | C15 | O17 | 6.4° | 0.0° |
| C14 | C4 | N3 | S5 | 179.0° | 179.9° |
| C14 | C4 | N3 | C13 | 174.1° | 180.0° |
| C14 | C4 | S5 | C6 | 175.7° | 179.9° |
| O17 | C15 | C14 | H10 | 173.6° | 180.0° |
| O17 | C15 | C16 | H12 | 0.0° | 90.0° |
| O17 | C15 | C16 | H13 | 120.0° | 30.0° |
| O17 | C15 | C16 | H14 | 120.0° | 150.0° |
| C4 | N3 | C13 | C12 | 176.3° | 180.0° |
| C4 | N3 | C13 | C6 | 5.0° | 0.1° |
| N3 | C4 | S5 | C6 | 5.2° | 0.0° |
| C4 | N3 | C2 | H4 | 28.9° | 30.0° |
| C4 | N3 | C2 | H5 | 148.3° | 150.0° |
| N3 | C4 | C14 | H10 | 0.6° | 0.1° |
| C13 | N3 | C4 | S5 | 6.9° | 0.1° |
| N3 | C13 | C12 | C6 | 178.6° | 179.9° |
| N3 | C13 | C12 | C9 | 179.0° | 179.9° |
| N3 | C13 | C6 | S5 | 1.0° | 0.0° |
| N3 | C13 | C6 | C7 | 179.2° | 180.0° |
| C13 | N3 | C2 | H4 | 147.6° | 150.0° |
| C13 | N3 | C2 | H5 | 28.2° | 29.9° |
| N3 | C13 | C12 | H9 | 1.0° | 0.4° |
| C4 | S5 | C6 | C13 | 2.2° | 0.0° |
| C4 | S5 | C6 | C7 | 177.6° | 180.0° |
| S5 | C4 | C14 | H10 | 179.5° | 180.0° |
| C13 | C12 | C9 | H9 | 180.0° | 179.7° |
| C12 | C13 | C6 | S5 | 179.8° | 179.9° |
| C12 | C13 | C6 | C7 | 0.4° | 0.0° |
| C13 | C12 | C9 | O10 | 179.8° | 179.7° |
| C13 | C12 | C9 | C8 | 0.4° | 0.0° |
| C6 | C13 | C12 | C9 | 0.4° | 0.0° |
| C13 | C6 | S5 | C7 | 179.8° | 180.0° |
| C13 | C6 | C7 | C8 | 0.3° | 0.1° |
| C6 | C13 | C12 | H9 | 179.6° | 179.7° |
| C13 | C6 | C7 | H15 | 179.7° | 180.0° |
| C12 | C9 | O10 | C11 | 8.7° | 180.0° |
| C12 | C9 | O10 | C8 | 179.8° | 179.7° |
| C12 | C9 | C8 | C7 | 0.3° | 0.0° |
| C12 | C9 | C8 | H16 | 179.7° | 180.0° |
| C11 | O10 | C9 | C8 | 171.6° | 0.4° |
| O10 | C11 | H6 | H7 | 120.0° | 120.1° |
| O10 | C11 | H6 | H8 | 120.0° | 119.9° |
| O10 | C11 | H7 | H8 | 120.0° | 120.0° |
| S5 | C6 | C7 | C8 | 179.9° | 179.9° |
| S5 | C6 | C7 | H15 | 0.1° | 0.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C6 | C7 | C8 | H15 | 180.0° | 179.9° |
| C6 | C7 | C8 | H16 | 179.7° | 180.0° |
| O10 | C9 | C8 | C7 | 179.9° | 179.7° |
| C9 | O10 | C11 | H6 | 180.0° | 180.0° |
| C9 | O10 | C11 | H7 | 60.0° | 60.0° |
| C9 | O10 | C11 | H8 | 60.0° | 60.1° |
| O10 | C9 | C12 | H9 | 0.2° | 0.0° |
| O10 | C9 | C8 | H16 | 0.1° | 0.3° |
| C9 | C8 | C7 | H16 | 180.0° | 180.0° |
| C8 | C9 | C12 | H9 | 179.6° | 179.7° |
| C9 | C8 | C7 | H15 | 179.7° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.7° | 60.0° |
| H1 | C1 | C2 | H5 | 59.7° | 60.1° |
| H2 | C1 | C2 | H4 | 60.3° | 59.9° |
| H2 | C1 | C2 | H5 | 179.7° | 180.0° |
| H3 | C1 | C2 | H4 | 179.7° | 180.0° |
| H3 | C1 | C2 | H5 | 60.3° | 59.9° |
| H6 | C11 | H7 | H8 | 120.0° | 120.0° |
| H12 | C16 | H13 | H14 | 120.0° | 120.0° |
| H15 | C7 | C8 | H16 | 0.3° | 0.1° |
