E3J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | S18 | sing | 1.76Å | 1.80Å | |
| C17 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C02 | sing | 1.47Å | 1.53Å | |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| C02 | N03 | sing | 1.35Å | 1.46Å | |
| N03 | C04 | sing | 1.47Å | 1.47Å | |
| C08 | C07 | sing | 1.53Å | 1.52Å | |
| C08 | O09 | sing | 1.43Å | 1.38Å | |
| C10 | O09 | sing | 1.43Å | 1.38Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C07 | N06 | sing | 1.47Å | 1.39Å | |
| N06 | C11 | sing | 1.47Å | 1.38Å | |
| N06 | C05 | sing | 1.47Å | 1.28Å | |
| C04 | C05 | sing | 1.53Å | 1.55Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| N03 | H17 | sing | 0.97Å | 1.00Å | |
| S18 | H19 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 119.6° | 120.4° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C16 | C15 | H4 | 120.2° | 119.7° |
| C15 | C16 | H12 | 120.0° | 120.0° |
| C15 | C14 | C13 | 120.5° | 120.4° |
| C14 | C15 | H4 | 120.2° | 119.8° |
| C15 | C14 | H11 | 119.8° | 119.8° |
| C16 | C17 | S18 | 119.7° | 120.2° |
| C16 | C17 | C12 | 120.5° | 119.7° |
| C17 | C16 | H12 | 120.1° | 120.0° |
| C14 | C13 | C12 | 119.9° | 119.9° |
| C14 | C13 | H3 | 120.0° | 120.0° |
| C13 | C14 | H11 | 119.7° | 119.8° |
| S18 | C17 | C12 | 119.8° | 120.2° |
| C17 | S18 | H19 | 102.0° | 103.1° |
| C17 | C12 | C13 | 119.6° | 119.6° |
| C17 | C12 | C02 | 120.5° | 120.2° |
| C13 | C12 | C02 | 119.9° | 120.2° |
| C12 | C13 | H3 | 120.1° | 120.0° |
| C12 | C02 | O01 | 119.1° | 120.0° |
| C12 | C02 | N03 | 121.7° | 120.0° |
| O01 | C02 | N03 | 119.2° | 120.0° |
| C02 | N03 | C04 | 118.5° | 120.0° |
| C02 | N03 | H17 | 120.8° | 120.0° |
| N03 | C04 | C05 | 110.6° | 109.5° |
| N03 | C04 | H5 | 109.2° | 109.5° |
| N03 | C04 | H6 | 109.2° | 109.5° |
| C04 | N03 | H17 | 120.7° | 120.0° |
| C07 | C08 | O09 | 110.4° | 109.2° |
| C08 | C07 | N06 | 112.8° | 109.3° |
| C08 | C07 | H9 | 108.6° | 109.5° |
| C08 | C07 | H10 | 108.6° | 109.5° |
| C07 | C08 | H13 | 109.2° | 109.5° |
| C07 | C08 | H14 | 109.3° | 109.5° |
| C08 | O09 | C10 | 111.8° | 113.7° |
| O09 | C08 | H13 | 109.3° | 109.5° |
| O09 | C08 | H14 | 109.2° | 109.5° |
| O09 | C10 | C11 | 111.8° | 109.3° |
| O09 | C10 | H1 | 108.9° | 109.5° |
| O09 | C10 | H2 | 108.9° | 109.5° |
| C10 | C11 | N06 | 114.7° | 109.2° |
| C11 | C10 | H1 | 108.9° | 109.5° |
| C11 | C10 | H2 | 108.9° | 109.5° |
| C10 | C11 | H15 | 108.2° | 109.5° |
| C10 | C11 | H16 | 108.2° | 109.5° |
| C07 | N06 | C11 | 114.5° | 110.7° |
| C07 | N06 | C05 | 109.7° | 111.0° |
| N06 | C07 | H9 | 108.6° | 109.5° |
| N06 | C07 | H10 | 108.6° | 109.5° |
| C11 | N06 | C05 | 107.9° | 111.0° |
| N06 | C11 | H15 | 108.1° | 109.5° |
| N06 | C11 | H16 | 108.1° | 109.5° |
| N06 | C05 | C04 | 110.1° | 109.5° |
| N06 | C05 | H7 | 109.3° | 109.5° |
| N06 | C05 | H8 | 109.3° | 109.5° |
| C05 | C04 | H5 | 109.2° | 109.5° |
| C05 | C04 | H6 | 109.2° | 109.5° |
| C04 | C05 | H7 | 109.3° | 109.5° |
| C04 | C05 | H8 | 109.3° | 109.5° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H5 | C04 | H6 | 109.5° | 109.5° |
| H7 | C05 | H8 | 109.5° | 109.4° |
| H9 | C07 | H10 | 109.5° | 109.5° |
| H13 | C08 | H14 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H4 | 180.0° | 179.2° |
| C15 | C16 | C17 | H12 | 180.0° | 179.3° |
| C16 | C15 | C14 | C13 | 0.2° | 0.6° |
| C15 | C16 | C17 | S18 | 179.3° | 180.0° |
| C15 | C16 | C17 | C12 | 0.7° | 0.5° |
| C16 | C15 | C14 | H11 | 179.8° | 179.4° |
| C14 | C15 | C16 | C17 | 0.2° | 0.8° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.6° | 0.0° |
| C15 | C14 | C13 | H3 | 179.4° | 179.7° |
| C14 | C15 | C16 | H12 | 179.8° | 179.9° |
| C16 | C17 | S18 | C12 | 178.6° | 179.5° |
| C16 | C17 | C12 | C13 | 1.2° | 0.1° |
| C16 | C17 | C12 | C02 | 179.7° | 180.0° |
| C17 | C16 | C15 | H4 | 179.8° | 180.0° |
| C16 | C17 | S18 | H19 | 180.0° | 90.0° |
| C14 | C13 | C12 | C17 | 1.1° | 0.3° |
| C14 | C13 | C12 | H3 | 180.0° | 179.8° |
| C14 | C13 | C12 | C02 | 179.7° | 179.8° |
| C13 | C14 | C15 | H4 | 179.8° | 179.7° |
| S18 | C17 | C12 | C13 | 179.7° | 179.5° |
| S18 | C17 | C12 | C02 | 1.7° | 0.5° |
| S18 | C17 | C16 | H12 | 0.7° | 0.7° |
| C17 | C12 | C13 | C02 | 178.6° | 179.9° |
| C17 | C12 | C02 | O01 | 65.3° | 0.0° |
| C17 | C12 | C02 | N03 | 115.7° | 179.9° |
| C17 | C12 | C13 | H3 | 178.9° | 180.0° |
| C12 | C17 | C16 | H12 | 179.3° | 179.7° |
| C12 | C17 | S18 | H19 | 1.5° | 90.5° |
| C13 | C12 | C02 | O01 | 113.3° | 179.9° |
| C13 | C12 | C02 | N03 | 65.8° | 0.0° |
| C12 | C13 | C14 | H11 | 179.4° | 180.0° |
| C12 | C02 | O01 | N03 | 179.1° | 179.9° |
| C12 | C02 | N03 | C04 | 179.3° | 180.0° |
| C02 | C12 | C13 | H3 | 0.3° | 0.0° |
| C12 | C02 | N03 | H17 | 0.7° | 0.0° |
| O01 | C02 | N03 | C04 | 0.2° | 0.0° |
| O01 | C02 | N03 | H17 | 179.8° | 179.9° |
| C02 | N03 | C04 | H17 | 180.0° | 180.0° |
| C02 | N03 | C04 | C05 | 176.0° | 180.0° |
| C02 | N03 | C04 | H5 | 55.8° | 60.0° |
| C02 | N03 | C04 | H6 | 63.8° | 60.0° |
| N03 | C04 | C05 | N06 | 52.0° | 180.0° |
| N03 | C04 | C05 | H5 | 120.2° | 120.0° |
| N03 | C04 | C05 | H6 | 120.2° | 120.0° |
| N03 | C04 | H5 | H6 | 119.5° | 120.0° |
| N03 | C04 | C05 | H7 | 68.1° | 59.9° |
| N03 | C04 | C05 | H8 | 172.1° | 60.0° |
| C07 | C08 | O09 | H13 | 120.1° | 120.0° |
| C07 | C08 | O09 | H14 | 120.1° | 119.9° |
| C07 | C08 | O09 | C10 | 59.2° | 58.7° |
| C08 | C07 | N06 | H9 | 120.5° | 120.0° |
| C08 | C07 | N06 | H10 | 120.5° | 120.0° |
| C08 | C07 | N06 | C11 | 46.0° | 58.6° |
| C08 | C07 | N06 | C05 | 167.4° | 177.6° |
| C08 | C07 | H9 | H10 | 118.5° | 120.1° |
| C07 | C08 | H13 | H14 | 119.6° | 120.1° |
| C08 | O09 | C10 | C11 | 55.2° | 58.7° |
| O09 | C08 | C07 | N06 | 54.2° | 56.9° |
| C08 | O09 | C10 | H1 | 65.2° | 178.6° |
| C08 | O09 | C10 | H2 | 175.6° | 61.3° |
| O09 | C08 | C07 | H9 | 66.3° | 63.1° |
| O09 | C08 | C07 | H10 | 174.7° | 176.8° |
| O09 | C08 | H13 | H14 | 119.6° | 120.1° |
| O09 | C10 | C11 | H1 | 120.4° | 119.9° |
| O09 | C10 | C11 | H2 | 120.4° | 120.0° |
| O09 | C10 | C11 | N06 | 46.2° | 56.9° |
| O09 | C10 | H1 | H2 | 118.9° | 120.1° |
| C10 | O09 | C08 | H13 | 61.0° | 61.3° |
| C10 | O09 | C08 | H14 | 179.3° | 178.6° |
| O09 | C10 | C11 | H15 | 167.0° | 176.8° |
| O09 | C10 | C11 | H16 | 74.5° | 63.1° |
| C10 | C11 | N06 | C07 | 42.3° | 58.6° |
| C10 | C11 | N06 | H15 | 120.8° | 119.9° |
| C10 | C11 | N06 | H16 | 120.8° | 119.9° |
| C10 | C11 | N06 | C05 | 164.7° | 177.6° |
| C11 | C10 | H1 | H2 | 118.9° | 120.1° |
| C10 | C11 | H15 | H16 | 117.6° | 120.1° |
| C07 | N06 | C11 | C05 | 122.4° | 123.8° |
| C07 | N06 | C05 | C04 | 63.7° | 170.0° |
| C07 | N06 | C05 | H7 | 176.3° | 50.0° |
| C07 | N06 | C05 | H8 | 56.4° | 70.0° |
| N06 | C07 | H9 | H10 | 118.5° | 120.1° |
| N06 | C07 | C08 | H13 | 65.9° | 63.1° |
| N06 | C07 | C08 | H14 | 174.3° | 176.8° |
| C07 | N06 | C11 | H15 | 163.0° | 178.5° |
| C07 | N06 | C11 | H16 | 78.5° | 61.3° |
| C11 | N06 | C05 | C04 | 171.0° | 66.3° |
| N06 | C11 | C10 | H1 | 74.1° | 176.8° |
| N06 | C11 | C10 | H2 | 166.6° | 63.1° |
| C11 | N06 | C05 | H7 | 50.9° | 173.6° |
| C11 | N06 | C05 | H8 | 68.9° | 53.6° |
| C11 | N06 | C07 | H9 | 74.5° | 61.3° |
| C11 | N06 | C07 | H10 | 166.5° | 178.6° |
| N06 | C11 | H15 | H16 | 117.6° | 120.2° |
| N06 | C05 | C04 | H7 | 120.1° | 120.1° |
| N06 | C05 | C04 | H8 | 120.1° | 120.0° |
| N06 | C05 | C04 | H5 | 68.2° | 60.0° |
| N06 | C05 | C04 | H6 | 172.2° | 60.0° |
| N06 | C05 | H7 | H8 | 119.7° | 120.0° |
| C05 | N06 | C07 | H9 | 46.9° | 62.5° |
| C05 | N06 | C07 | H10 | 72.1° | 57.6° |
| C05 | N06 | C11 | H15 | 74.5° | 57.7° |
| C05 | N06 | C11 | H16 | 43.9° | 62.5° |
| C05 | C04 | H5 | H6 | 119.5° | 120.0° |
| C04 | C05 | H7 | H8 | 119.7° | 120.0° |
| C05 | C04 | N03 | H17 | 4.0° | 0.1° |
| H1 | C10 | C11 | H15 | 46.6° | 63.3° |
| H1 | C10 | C11 | H16 | 165.1° | 56.8° |
| H2 | C10 | C11 | H15 | 72.6° | 56.8° |
| H2 | C10 | C11 | H16 | 45.9° | 177.0° |
| H3 | C13 | C14 | H11 | 0.6° | 0.2° |
| H4 | C15 | C14 | H11 | 0.2° | 0.3° |
| H4 | C15 | C16 | H12 | 0.2° | 0.8° |
| H5 | C04 | C05 | H7 | 171.8° | 60.0° |
| H5 | C04 | C05 | H8 | 52.0° | NaN° |
| H5 | C04 | N03 | H17 | 124.2° | 120.0° |
| H6 | C04 | C05 | H7 | 52.1° | 180.0° |
| H6 | C04 | C05 | H8 | 67.7° | 60.0° |
| H6 | C04 | N03 | H17 | 116.1° | 120.0° |
| H9 | C07 | C08 | H13 | 173.6° | 177.0° |
| H9 | C07 | C08 | H14 | 53.8° | 56.8° |
| H10 | C07 | C08 | H13 | 54.6° | 56.8° |
| H10 | C07 | C08 | H14 | 65.2° | 63.3° |
