EJW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | C09 | doub | 1.35Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.42Å | 1.38Å | Aromatic |
| C12 | C09 | sing | 1.51Å | 1.53Å | |
| C12 | N13 | sing | 1.47Å | 1.45Å | |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C04 | C07 | sing | 1.48Å | 1.38Å | |
| C09 | O10 | sing | 1.34Å | 1.35Å | Aromatic |
| C07 | N11 | doub | 1.31Å | 1.32Å | Aromatic |
| O10 | N11 | sing | 1.21Å | 1.36Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| N13 | H9 | sing | 1.01Å | 1.00Å | |
| N13 | H10 | sing | 1.01Å | 1.00Å | |
| N13 | H11 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 120.2° | 120.1° |
| C02 | C01 | C06 | 119.8° | 120.2° |
| C02 | C01 | H1 | 120.1° | 119.9° |
| C01 | C02 | H2 | 119.9° | 119.9° |
| C02 | C03 | C04 | 119.8° | 119.9° |
| C03 | C02 | H2 | 119.9° | 119.9° |
| C02 | C03 | H3 | 120.1° | 120.1° |
| C01 | C06 | C05 | 119.9° | 120.1° |
| C06 | C01 | H1 | 120.1° | 119.9° |
| C01 | C06 | H5 | 120.0° | 120.0° |
| C03 | C04 | C05 | 120.1° | 119.7° |
| C03 | C04 | C07 | 119.9° | 120.1° |
| C04 | C03 | H3 | 120.1° | 120.1° |
| C09 | C08 | C07 | 107.0° | 103.9° |
| C08 | C09 | C12 | 125.9° | 126.7° |
| C08 | C09 | O10 | 107.1° | 106.7° |
| C09 | C08 | H6 | 126.5° | 128.1° |
| C08 | C07 | C04 | 125.3° | 127.0° |
| C08 | C07 | N11 | 108.3° | 106.1° |
| C07 | C08 | H6 | 126.5° | 128.0° |
| C09 | C12 | N13 | 110.7° | 109.5° |
| C12 | C09 | O10 | 127.0° | 126.6° |
| C09 | C12 | H7 | 109.1° | 109.5° |
| C09 | C12 | H8 | 109.1° | 109.5° |
| N13 | C12 | H7 | 109.1° | 109.5° |
| N13 | C12 | H8 | 109.2° | 109.5° |
| C12 | N13 | H9 | 109.5° | 109.5° |
| C12 | N13 | H10 | 109.5° | 109.6° |
| C12 | N13 | H11 | 109.5° | 109.5° |
| C06 | C05 | C04 | 120.2° | 119.9° |
| C06 | C05 | H4 | 119.9° | 120.0° |
| C05 | C06 | H5 | 120.1° | 119.9° |
| C05 | C04 | C07 | 120.0° | 120.1° |
| C04 | C05 | H4 | 119.9° | 120.1° |
| C04 | C07 | N11 | 126.3° | 126.9° |
| C09 | O10 | N11 | 108.9° | 111.8° |
| C07 | N11 | O10 | 108.8° | 111.4° |
| H7 | C12 | H8 | 109.5° | 109.4° |
| H9 | N13 | H10 | 109.5° | 109.4° |
| H9 | N13 | H11 | 109.4° | 109.4° |
| H10 | N13 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H2 | 180.0° | 179.9° |
| C02 | C01 | C06 | H1 | 180.0° | 179.7° |
| C01 | C02 | C03 | C04 | 0.2° | 0.1° |
| C02 | C01 | C06 | C05 | 0.1° | 0.0° |
| C01 | C02 | C03 | H3 | 179.8° | 180.0° |
| C02 | C01 | C06 | H5 | 179.9° | 179.7° |
| C03 | C02 | C01 | C06 | 0.1° | 0.0° |
| C02 | C03 | C04 | H3 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.3° | 0.1° |
| C02 | C03 | C04 | C07 | 179.9° | 180.0° |
| C03 | C02 | C01 | H1 | 179.9° | 179.7° |
| C01 | C06 | C05 | H5 | 180.0° | 179.7° |
| C01 | C06 | C05 | C04 | 0.0° | 0.0° |
| C06 | C01 | C02 | H2 | 180.0° | 179.9° |
| C01 | C06 | C05 | H4 | 180.0° | 180.0° |
| C03 | C04 | C07 | C08 | 11.0° | 179.7° |
| C03 | C04 | C05 | C06 | 0.2° | 0.0° |
| C03 | C04 | C05 | C07 | 179.8° | 180.0° |
| C03 | C04 | C07 | N11 | 169.7° | 0.1° |
| C04 | C03 | C02 | H2 | 179.8° | 180.0° |
| C03 | C04 | C05 | H4 | 179.8° | 180.0° |
| C09 | C08 | C07 | H6 | 180.0° | 179.9° |
| C08 | C09 | C12 | O10 | 179.7° | 179.9° |
| C08 | C09 | C12 | N13 | 150.2° | 89.9° |
| C09 | C08 | C07 | C04 | 179.9° | 180.0° |
| C09 | C08 | C07 | N11 | 0.4° | 0.3° |
| C08 | C09 | O10 | N11 | 0.2° | 0.3° |
| C08 | C09 | C12 | H7 | 30.0° | 150.0° |
| C08 | C09 | C12 | H8 | 89.6° | 30.1° |
| C07 | C08 | C09 | C12 | 179.8° | 180.0° |
| C08 | C07 | C04 | C05 | 169.2° | 0.3° |
| C08 | C07 | C04 | N11 | 179.3° | 179.6° |
| C07 | C08 | C09 | O10 | 0.4° | 0.0° |
| C08 | C07 | N11 | O10 | 0.3° | 0.5° |
| C09 | C12 | N13 | H7 | 120.2° | 120.0° |
| C09 | C12 | N13 | H8 | 120.2° | 120.0° |
| C12 | C09 | O10 | N11 | 180.0° | 179.6° |
| C12 | C09 | C08 | H6 | 0.1° | 0.1° |
| C09 | C12 | H7 | H8 | 119.4° | 120.0° |
| C09 | C12 | N13 | H9 | 180.0° | 180.0° |
| C09 | C12 | N13 | H10 | 60.0° | 60.0° |
| C09 | C12 | N13 | H11 | 60.0° | 60.1° |
| N13 | C12 | C09 | O10 | 30.0° | 90.0° |
| N13 | C12 | H7 | H8 | 119.4° | 120.0° |
| C12 | N13 | H9 | H10 | 120.0° | 120.1° |
| C12 | N13 | H9 | H11 | 120.0° | 120.0° |
| C12 | N13 | H10 | H11 | 120.0° | 120.1° |
| C06 | C05 | C04 | H4 | 180.0° | 180.0° |
| C06 | C05 | C04 | C07 | 180.0° | 180.0° |
| C05 | C06 | C01 | H1 | 179.9° | 179.7° |
| C05 | C04 | C07 | N11 | 10.1° | 179.9° |
| C05 | C04 | C03 | H3 | 179.7° | 180.0° |
| C04 | C05 | C06 | H5 | 180.0° | 179.7° |
| C04 | C07 | N11 | O10 | 179.8° | 179.8° |
| C07 | C04 | C03 | H3 | 0.1° | 0.0° |
| C07 | C04 | C05 | H4 | 0.0° | 0.1° |
| C04 | C07 | C08 | H6 | 0.1° | 0.1° |
| C09 | O10 | N11 | C07 | 0.1° | 0.5° |
| O10 | C09 | C08 | H6 | 179.6° | 180.0° |
| O10 | C09 | C12 | H7 | 150.2° | 30.1° |
| O10 | C09 | C12 | H8 | 90.1° | 150.0° |
| N11 | C07 | C08 | H6 | 179.6° | 179.8° |
| H1 | C01 | C02 | H2 | 0.0° | 0.3° |
| H1 | C01 | C06 | H5 | 0.1° | 0.0° |
| H2 | C02 | C03 | H3 | 0.2° | 0.1° |
| H4 | C05 | C06 | H5 | 0.0° | 0.3° |
| H7 | C12 | N13 | H9 | 59.8° | 60.0° |
| H7 | C12 | N13 | H10 | 179.8° | 180.0° |
| H7 | C12 | N13 | H11 | 60.2° | 60.0° |
| H8 | C12 | N13 | H9 | 59.8° | 60.0° |
| H8 | C12 | N13 | H10 | 60.2° | 60.0° |
| H8 | C12 | N13 | H11 | 179.8° | 180.0° |
| H9 | N13 | H10 | H11 | 120.0° | 119.9° |
