EJC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.34Å | 1.39Å | Aromatic |
| C12 | N13 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | C09 | sing | 1.46Å | 1.36Å | Aromatic |
| N13 | C08 | sing | 1.38Å | 1.37Å | Aromatic |
| C09 | C08 | doub | 1.41Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.56Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.58Å | Aromatic |
| C10 | C05 | doub | 1.38Å | 1.50Å | Aromatic |
| C03 | O04 | sing | 1.43Å | 1.37Å | |
| C03 | C02 | sing | 1.53Å | 1.54Å | |
| C05 | O04 | sing | 1.36Å | 1.41Å | |
| C05 | C06 | sing | 1.39Å | 1.49Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.51Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.51Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | N13 | 108.3° | 109.9° |
| C12 | C11 | C09 | 107.0° | 107.0° |
| C12 | C11 | H11 | 126.5° | 126.5° |
| C11 | C12 | H12 | 125.9° | 125.0° |
| C12 | N13 | C08 | 108.8° | 109.9° |
| N13 | C12 | H12 | 125.9° | 125.1° |
| C12 | N13 | H13 | 125.6° | 125.1° |
| C11 | C09 | C08 | 109.3° | 106.1° |
| C11 | C09 | C10 | 130.6° | 134.0° |
| C09 | C11 | H11 | 126.5° | 126.5° |
| N13 | C08 | C09 | 106.6° | 107.1° |
| N13 | C08 | C07 | 133.0° | 133.4° |
| C08 | N13 | H13 | 125.6° | 125.0° |
| C08 | C09 | C10 | 120.1° | 120.0° |
| C09 | C08 | C07 | 120.4° | 119.6° |
| C09 | C10 | C05 | 120.7° | 119.6° |
| C09 | C10 | H1 | 119.7° | 120.2° |
| C08 | C07 | C06 | 119.6° | 120.0° |
| C08 | C07 | H10 | 120.2° | 120.1° |
| C10 | C05 | O04 | 116.3° | 119.8° |
| C10 | C05 | C06 | 119.6° | 120.3° |
| C05 | C10 | H1 | 119.7° | 120.2° |
| O04 | C03 | C02 | 112.3° | 109.5° |
| C03 | O04 | C05 | 112.7° | 117.0° |
| O04 | C03 | H7 | 108.8° | 109.5° |
| O04 | C03 | H8 | 108.8° | 109.5° |
| C03 | C02 | C01 | 107.3° | 109.5° |
| C03 | C02 | H5 | 110.0° | 109.4° |
| C03 | C02 | H6 | 110.0° | 109.4° |
| C02 | C03 | H7 | 108.7° | 109.5° |
| C02 | C03 | H8 | 108.8° | 109.4° |
| O04 | C05 | C06 | 124.2° | 119.9° |
| C05 | C06 | C07 | 119.7° | 120.6° |
| C05 | C06 | H9 | 120.1° | 119.7° |
| C07 | C06 | H9 | 120.1° | 119.7° |
| C06 | C07 | H10 | 120.2° | 119.9° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C02 | C01 | H4 | 109.5° | 109.4° |
| C01 | C02 | H5 | 110.0° | 109.5° |
| C01 | C02 | H6 | 110.0° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.6° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H5 | C02 | H6 | 109.5° | 109.5° |
| H7 | C03 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | N13 | H12 | 180.0° | 179.7° |
| C12 | C11 | C09 | H11 | 180.0° | 179.9° |
| C11 | C12 | N13 | C08 | 0.3° | 0.4° |
| C12 | C11 | C09 | C08 | 0.2° | 0.0° |
| C12 | C11 | C09 | C10 | 179.7° | 179.3° |
| C11 | C12 | N13 | H13 | 179.7° | 179.9° |
| N13 | C12 | C11 | C09 | 0.3° | 0.2° |
| C12 | N13 | C08 | H13 | 180.0° | 179.5° |
| C12 | N13 | C08 | C09 | 0.1° | 0.4° |
| C12 | N13 | C08 | C07 | 179.9° | 179.9° |
| N13 | C12 | C11 | H11 | 179.7° | 179.7° |
| C11 | C09 | C08 | N13 | 0.1° | 0.2° |
| C11 | C09 | C08 | C10 | 180.0° | 179.4° |
| C11 | C09 | C08 | C07 | 179.9° | 180.0° |
| C11 | C09 | C10 | C05 | 180.0° | 179.8° |
| C11 | C09 | C10 | H1 | 0.0° | 0.5° |
| C09 | C11 | C12 | H12 | 179.7° | 179.9° |
| N13 | C08 | C09 | C07 | 180.0° | 179.8° |
| N13 | C08 | C09 | C10 | 179.9° | 179.6° |
| N13 | C08 | C07 | C06 | 180.0° | 180.0° |
| N13 | C08 | C07 | H10 | 0.0° | 0.1° |
| C08 | N13 | C12 | H12 | 179.7° | 179.9° |
| C08 | C09 | C10 | C05 | 0.0° | 0.7° |
| C09 | C08 | C07 | C06 | 0.0° | 0.3° |
| C08 | C09 | C10 | H1 | 180.0° | 179.7° |
| C09 | C08 | C07 | H10 | 180.0° | 179.8° |
| C08 | C09 | C11 | H11 | 179.7° | 180.0° |
| C09 | C08 | N13 | H13 | 179.9° | 179.9° |
| C10 | C09 | C08 | C07 | 0.1° | 0.6° |
| C09 | C10 | C05 | H1 | 180.0° | 179.6° |
| C09 | C10 | C05 | O04 | 179.6° | 179.7° |
| C09 | C10 | C05 | C06 | 0.2° | 0.4° |
| C10 | C09 | C11 | H11 | 0.3° | 0.8° |
| C08 | C07 | C06 | C05 | 0.2° | 0.0° |
| C08 | C07 | C06 | H10 | 180.0° | 180.0° |
| C08 | C07 | C06 | H9 | 179.8° | 180.0° |
| C07 | C08 | N13 | H13 | 0.2° | 0.3° |
| C10 | C05 | O04 | C03 | 43.7° | 179.9° |
| C10 | C05 | O04 | C06 | 179.8° | 179.9° |
| C10 | C05 | C06 | C07 | 0.3° | 0.0° |
| C10 | C05 | C06 | H9 | 179.7° | 180.0° |
| O04 | C03 | C02 | H7 | 120.4° | 120.1° |
| O04 | C03 | C02 | H8 | 120.4° | 120.0° |
| C03 | O04 | C05 | C06 | 136.1° | 0.0° |
| O04 | C03 | C02 | C01 | 134.6° | 180.0° |
| O04 | C03 | C02 | H5 | 14.9° | 60.0° |
| O04 | C03 | C02 | H6 | 105.8° | 60.0° |
| O04 | C03 | H7 | H8 | 118.7° | 120.0° |
| C02 | C03 | O04 | C05 | 171.3° | 180.0° |
| C03 | C02 | C01 | H5 | 119.7° | 120.0° |
| C03 | C02 | C01 | H6 | 119.6° | 120.0° |
| C03 | C02 | C01 | H2 | 180.0° | 180.0° |
| C03 | C02 | C01 | H3 | 60.0° | 60.0° |
| C03 | C02 | C01 | H4 | 60.0° | 60.0° |
| C03 | C02 | H5 | H6 | 121.0° | 120.0° |
| C02 | C03 | H7 | H8 | 118.7° | 119.9° |
| O04 | C05 | C06 | C07 | 179.5° | 180.0° |
| O04 | C05 | C10 | H1 | 0.3° | 0.1° |
| C05 | O04 | C03 | H7 | 68.3° | 60.0° |
| C05 | O04 | C03 | H8 | 50.9° | 60.0° |
| O04 | C05 | C06 | H9 | 0.4° | 0.1° |
| C05 | C06 | C07 | H9 | 180.0° | 180.0° |
| C06 | C05 | C10 | H1 | 179.8° | 180.0° |
| C05 | C06 | C07 | H10 | 179.8° | 180.0° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C02 | C01 | H2 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H4 | 120.0° | 119.9° |
| C01 | C02 | H5 | H6 | 121.0° | 120.0° |
| C01 | C02 | C03 | H7 | 105.0° | 59.9° |
| C01 | C02 | C03 | H8 | 14.2° | 60.0° |
| H2 | C01 | H3 | H4 | 120.0° | 120.1° |
| H2 | C01 | C02 | H5 | 60.3° | 60.0° |
| H2 | C01 | C02 | H6 | 60.4° | 60.0° |
| H3 | C01 | C02 | H5 | 179.7° | 60.0° |
| H3 | C01 | C02 | H6 | 59.7° | 180.0° |
| H4 | C01 | C02 | H5 | 59.7° | 180.0° |
| H4 | C01 | C02 | H6 | 179.7° | 60.0° |
| H5 | C02 | C03 | H7 | 135.3° | 180.0° |
| H5 | C02 | C03 | H8 | 105.5° | 60.0° |
| H6 | C02 | C03 | H7 | 14.7° | 60.1° |
| H6 | C02 | C03 | H8 | 133.8° | NaN° |
| H9 | C06 | C07 | H10 | 0.2° | 0.1° |
| H11 | C11 | C12 | H12 | 0.3° | 0.0° |
| H12 | C12 | N13 | H13 | 0.3° | 0.4° |
