ELN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | C11 | trip | 1.14Å | 1.13Å | |
| C11 | C10 | sing | 1.47Å | 1.52Å | |
| C10 | C08 | sing | 1.51Å | 1.54Å | |
| O09 | C08 | doub | 1.21Å | 1.18Å | |
| C08 | N07 | sing | 1.35Å | 1.47Å | |
| N07 | C06 | sing | 1.40Å | 1.46Å | |
| C01 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | CL1 | sing | 1.74Å | 1.79Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.08Å | 1.08Å | |
| C02 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| N07 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N12 | C11 | C10 | 178.9° | 180.0° |
| C11 | C10 | C08 | 116.7° | 109.5° |
| C11 | C10 | H1 | 107.6° | 109.5° |
| C11 | C10 | H2 | 107.6° | 109.5° |
| C10 | C08 | O09 | 116.7° | 120.0° |
| C10 | C08 | N07 | 126.1° | 120.0° |
| C08 | C10 | H1 | 107.6° | 109.5° |
| C08 | C10 | H2 | 107.7° | 109.5° |
| O09 | C08 | N07 | 117.2° | 120.0° |
| C08 | N07 | C06 | 128.7° | 120.0° |
| C08 | N07 | H7 | 115.6° | 120.0° |
| N07 | C06 | C01 | 121.1° | 120.0° |
| N07 | C06 | C05 | 119.5° | 120.1° |
| C06 | N07 | H7 | 115.6° | 120.0° |
| C06 | C01 | C02 | 120.7° | 119.9° |
| C01 | C06 | C05 | 119.4° | 119.9° |
| C06 | C01 | H3 | 119.7° | 120.0° |
| C01 | C02 | C03 | 119.4° | 120.0° |
| C02 | C01 | H3 | 119.7° | 120.0° |
| C01 | C02 | H4 | 120.3° | 120.0° |
| C06 | C05 | C04 | 120.0° | 119.9° |
| C06 | C05 | H6 | 120.0° | 120.1° |
| C02 | C03 | C04 | 119.6° | 120.1° |
| C02 | C03 | CL1 | 121.9° | 119.9° |
| C03 | C02 | H4 | 120.3° | 120.0° |
| C05 | C04 | C03 | 121.0° | 120.1° |
| C05 | C04 | H5 | 119.5° | 120.0° |
| C04 | C05 | H6 | 120.0° | 120.0° |
| C04 | C03 | CL1 | 118.5° | 120.0° |
| C03 | C04 | H5 | 119.5° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | C11 | C10 | C08 | 155.5° | 56.6° |
| N12 | C11 | C10 | H1 | 34.5° | 63.4° |
| N12 | C11 | C10 | H2 | 83.5° | 176.6° |
| C11 | C10 | C08 | H1 | 121.0° | 120.0° |
| C11 | C10 | C08 | H2 | 121.0° | 120.0° |
| C11 | C10 | C08 | O09 | 79.1° | 0.0° |
| C11 | C10 | C08 | N07 | 102.7° | 180.0° |
| C11 | C10 | H1 | H2 | 116.7° | 120.0° |
| C10 | C08 | O09 | N07 | 178.3° | 180.0° |
| C10 | C08 | N07 | C06 | 1.8° | 174.7° |
| C08 | C10 | H1 | H2 | 116.7° | 120.0° |
| C10 | C08 | N07 | H7 | 178.2° | 5.2° |
| O09 | C08 | N07 | C06 | 179.9° | 5.3° |
| O09 | C08 | C10 | H1 | 159.9° | 120.0° |
| O09 | C08 | C10 | H2 | 41.9° | 120.0° |
| O09 | C08 | N07 | H7 | 0.1° | 174.8° |
| C08 | N07 | C06 | H7 | 180.0° | 179.9° |
| C08 | N07 | C06 | C01 | 148.7° | 33.2° |
| C08 | N07 | C06 | C05 | 33.2° | 146.7° |
| N07 | C08 | C10 | H1 | 18.3° | 60.0° |
| N07 | C08 | C10 | H2 | 136.2° | 60.0° |
| N07 | C06 | C01 | C05 | 178.2° | 179.9° |
| N07 | C06 | C01 | C02 | 179.1° | 179.9° |
| N07 | C06 | C05 | C04 | 179.3° | 179.9° |
| N07 | C06 | C01 | H3 | 0.9° | 0.3° |
| N07 | C06 | C05 | H6 | 0.7° | 0.0° |
| C06 | C01 | C02 | H3 | 180.0° | 179.8° |
| C06 | C01 | C02 | C03 | 0.3° | 0.0° |
| C01 | C06 | C05 | C04 | 1.1° | 0.0° |
| C06 | C01 | C02 | H4 | 179.7° | 180.0° |
| C01 | C06 | C05 | H6 | 178.9° | 179.9° |
| C01 | C06 | N07 | H7 | 31.3° | 146.7° |
| C02 | C01 | C06 | C05 | 0.9° | 0.0° |
| C01 | C02 | C03 | H4 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | CL1 | 179.8° | 180.0° |
| C06 | C05 | C04 | H6 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.7° | 0.1° |
| C05 | C06 | C01 | H3 | 179.1° | 179.8° |
| C06 | C05 | C04 | H5 | 179.3° | 180.0° |
| C05 | C06 | N07 | H7 | 146.8° | 33.4° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | CL1 | 179.9° | 180.0° |
| C03 | C02 | C01 | H3 | 179.7° | 179.8° |
| C02 | C03 | C04 | H5 | 180.0° | 180.0° |
| C05 | C04 | C03 | H5 | 180.0° | 180.0° |
| C05 | C04 | C03 | CL1 | 180.0° | 180.0° |
| C04 | C03 | C02 | H4 | 179.9° | 180.0° |
| C03 | C04 | C05 | H6 | 179.3° | 180.0° |
| CL1 | C03 | C02 | H4 | 0.2° | 0.0° |
| CL1 | C03 | C04 | H5 | 0.0° | 0.0° |
| H3 | C01 | C02 | H4 | 0.3° | 0.2° |
| H5 | C04 | C05 | H6 | 0.7° | 0.1° |
