AII
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C06 | C03 | sing | 1.51Å | 1.53Å | |
| C03 | N02 | sing | 1.35Å | 1.32Å | Aromatic |
| C03 | N04 | doub | 1.31Å | 1.32Å | Aromatic |
| N02 | C01 | sing | 1.37Å | 1.32Å | Aromatic |
| N04 | C05 | sing | 1.34Å | 1.32Å | Aromatic |
| C01 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C09 | sing | 1.47Å | 1.53Å | |
| C05 | C12 | sing | 1.48Å | 1.53Å | |
| O10 | C09 | doub | 1.22Å | 1.26Å | |
| C09 | O11 | sing | 1.35Å | 1.26Å | |
| C12 | O13 | doub | 1.22Å | 1.26Å | |
| C12 | O14 | sing | 1.35Å | 1.26Å | |
| C06 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| N02 | H8 | sing | 0.97Å | 1.00Å | |
| O11 | H10 | sing | 0.97Å | 0.95Å | |
| O14 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C07 | C06 | 112.8° | 109.5° |
| C08 | C07 | H3 | 108.7° | 109.5° |
| C08 | C07 | H4 | 108.6° | 109.5° |
| C07 | C08 | H5 | 109.5° | 109.5° |
| C07 | C08 | H6 | 109.5° | 109.5° |
| C07 | C08 | H7 | 109.5° | 109.5° |
| C07 | C06 | C03 | 112.7° | 109.5° |
| C07 | C06 | H1 | 108.7° | 109.5° |
| C07 | C06 | H2 | 108.6° | 109.4° |
| C06 | C07 | H3 | 108.6° | 109.5° |
| C06 | C07 | H4 | 108.7° | 109.4° |
| C06 | C03 | N02 | 125.6° | 125.2° |
| C06 | C03 | N04 | 125.1° | 125.2° |
| C03 | C06 | H1 | 108.6° | 109.5° |
| C03 | C06 | H2 | 108.6° | 109.5° |
| N02 | C03 | N04 | 109.3° | 109.7° |
| C03 | N02 | C01 | 108.4° | 107.5° |
| C03 | N02 | H8 | 125.8° | 126.3° |
| C03 | N04 | C05 | 108.6° | 109.5° |
| N02 | C01 | C05 | 106.8° | 106.1° |
| N02 | C01 | C09 | 126.4° | 127.0° |
| C01 | N02 | H8 | 125.8° | 126.2° |
| N04 | C05 | C01 | 106.8° | 107.1° |
| N04 | C05 | C12 | 125.9° | 126.4° |
| C05 | C01 | C09 | 126.8° | 126.9° |
| C01 | C05 | C12 | 127.2° | 126.4° |
| C01 | C09 | O10 | 119.8° | 120.0° |
| C01 | C09 | O11 | 120.3° | 120.0° |
| C05 | C12 | O13 | 120.3° | 120.0° |
| C05 | C12 | O14 | 119.8° | 120.0° |
| O10 | C09 | O11 | 119.9° | 120.0° |
| C09 | O11 | H10 | 109.5° | 117.0° |
| O13 | C12 | O14 | 119.9° | 120.0° |
| C12 | O14 | H11 | 109.5° | 117.0° |
| H1 | C06 | H2 | 109.5° | 109.5° |
| H3 | C07 | H4 | 109.5° | 109.5° |
| H5 | C08 | H6 | 109.4° | 109.5° |
| H5 | C08 | H7 | 109.5° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C07 | C06 | H3 | 120.5° | 120.0° |
| C08 | C07 | C06 | H4 | 120.5° | 120.0° |
| C08 | C07 | C06 | C03 | 63.8° | 180.0° |
| C08 | C07 | C06 | H1 | 56.7° | 60.0° |
| C08 | C07 | C06 | H2 | 175.7° | 60.0° |
| C08 | C07 | H3 | H4 | 118.5° | 120.0° |
| C07 | C08 | H5 | H6 | 120.0° | 120.0° |
| C07 | C08 | H5 | H7 | 120.0° | 120.0° |
| C07 | C08 | H6 | H7 | 120.0° | 120.0° |
| C07 | C06 | C03 | H1 | 120.5° | 120.0° |
| C07 | C06 | C03 | H2 | 120.5° | 120.0° |
| C07 | C06 | C03 | N02 | 156.6° | 125.0° |
| C07 | C06 | C03 | N04 | 23.3° | 55.4° |
| C07 | C06 | H1 | H2 | 118.5° | 119.9° |
| C06 | C07 | H3 | H4 | 118.5° | 120.0° |
| C06 | C07 | C08 | H5 | 180.0° | 60.0° |
| C06 | C07 | C08 | H6 | 60.0° | 60.0° |
| C06 | C07 | C08 | H7 | 60.0° | 180.0° |
| C06 | C03 | N02 | N04 | 179.9° | 179.7° |
| C06 | C03 | N02 | C01 | 179.9° | 179.9° |
| C06 | C03 | N04 | C05 | 179.9° | 179.9° |
| C03 | C06 | H1 | H2 | 118.5° | 120.0° |
| C03 | C06 | C07 | H3 | 175.7° | 60.0° |
| C03 | C06 | C07 | H4 | 56.7° | 60.0° |
| C06 | C03 | N02 | H8 | 0.1° | 0.2° |
| C03 | N02 | C01 | H8 | 180.0° | 179.8° |
| N02 | C03 | N04 | C05 | 0.0° | 0.4° |
| C03 | N02 | C01 | C05 | 0.0° | 0.0° |
| C03 | N02 | C01 | C09 | 180.0° | 179.7° |
| N02 | C03 | C06 | H1 | 36.1° | 115.0° |
| N02 | C03 | C06 | H2 | 83.0° | 5.0° |
| N04 | C03 | N02 | C01 | 0.0° | 0.2° |
| C03 | N04 | C05 | C01 | 0.0° | 0.4° |
| C03 | N04 | C05 | C12 | 179.9° | 179.7° |
| N04 | C03 | C06 | H1 | 143.8° | 64.7° |
| N04 | C03 | C06 | H2 | 97.2° | 175.3° |
| N04 | C03 | N02 | H8 | 180.0° | 179.9° |
| N02 | C01 | C05 | N04 | 0.0° | 0.3° |
| N02 | C01 | C05 | C09 | 179.9° | 179.7° |
| N02 | C01 | C05 | C12 | 179.9° | 179.8° |
| N02 | C01 | C09 | O10 | 25.1° | 179.7° |
| N02 | C01 | C09 | O11 | 155.0° | 0.3° |
| N04 | C05 | C01 | C12 | 179.9° | 179.9° |
| N04 | C05 | C01 | C09 | 180.0° | 180.0° |
| N04 | C05 | C12 | O13 | 152.0° | 179.9° |
| N04 | C05 | C12 | O14 | 27.4° | 0.0° |
| C05 | C01 | C09 | O10 | 155.0° | 0.0° |
| C05 | C01 | C09 | O11 | 24.9° | 179.9° |
| C01 | C05 | C12 | O13 | 27.8° | 0.0° |
| C01 | C05 | C12 | O14 | 152.7° | 180.0° |
| C05 | C01 | N02 | H8 | 180.0° | 179.8° |
| C09 | C01 | C05 | C12 | 0.2° | 0.1° |
| C01 | C09 | O10 | O11 | 179.9° | 180.0° |
| C09 | C01 | N02 | H8 | 0.1° | 0.1° |
| C01 | C09 | O11 | H10 | 179.9° | 180.0° |
| C05 | C12 | O13 | O14 | 179.5° | 180.0° |
| C05 | C12 | O14 | H11 | 179.5° | 180.0° |
| O10 | C09 | O11 | H10 | 0.0° | 0.0° |
| O13 | C12 | O14 | H11 | 0.0° | 0.0° |
| H1 | C06 | C07 | H3 | 63.8° | 180.0° |
| H1 | C06 | C07 | H4 | 177.2° | 60.1° |
| H2 | C06 | C07 | H3 | 55.2° | 60.0° |
| H2 | C06 | C07 | H4 | 63.8° | 180.0° |
| H3 | C07 | C08 | H5 | 59.5° | 180.0° |
| H3 | C07 | C08 | H6 | 60.5° | 60.0° |
| H3 | C07 | C08 | H7 | 179.5° | 60.0° |
| H4 | C07 | C08 | H5 | 59.5° | 60.0° |
| H4 | C07 | C08 | H6 | 179.5° | 180.0° |
| H4 | C07 | C08 | H7 | 60.5° | 60.0° |
| H5 | C08 | H6 | H7 | 120.0° | 120.0° |
