WKD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N09 | C08 | trip | 1.14Å | 1.13Å | |
| C08 | C07 | sing | 1.43Å | 1.52Å | |
| C07 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | O03 | sing | 1.36Å | 1.42Å | |
| O03 | C02 | sing | 1.43Å | 1.41Å | |
| C02 | C12 | sing | 1.51Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| O13 | C12 | doub | 1.21Å | 1.19Å | |
| C12 | N14 | sing | 1.35Å | 1.46Å | |
| 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 | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| N14 | H9 | sing | 0.97Å | 1.00Å | |
| N14 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N09 | C08 | C07 | 179.8° | 180.0° |
| C08 | C07 | C06 | 120.7° | 120.1° |
| C08 | C07 | C10 | 119.4° | 120.1° |
| C06 | C07 | C10 | 119.9° | 119.8° |
| C07 | C06 | C05 | 120.3° | 119.9° |
| C07 | C06 | H7 | 119.9° | 120.1° |
| C07 | C10 | C11 | 120.1° | 119.9° |
| C07 | C10 | H1 | 120.0° | 120.0° |
| C06 | C05 | C04 | 120.4° | 120.1° |
| C06 | C05 | H6 | 119.8° | 119.9° |
| C05 | C06 | H7 | 119.9° | 120.1° |
| C10 | C11 | C04 | 120.5° | 120.1° |
| C11 | C10 | H1 | 119.9° | 120.1° |
| C10 | C11 | H8 | 119.7° | 119.9° |
| C05 | C04 | C11 | 118.8° | 120.2° |
| C05 | C04 | O03 | 117.8° | 119.8° |
| C04 | C05 | H6 | 119.8° | 120.0° |
| C11 | C04 | O03 | 123.4° | 119.9° |
| C04 | C11 | H8 | 119.8° | 120.0° |
| C04 | O03 | C02 | 118.2° | 117.0° |
| O03 | C02 | C12 | 105.1° | 109.4° |
| O03 | C02 | C01 | 109.2° | 109.5° |
| O03 | C02 | H5 | 110.0° | 109.4° |
| C12 | C02 | C01 | 115.7° | 109.5° |
| C02 | C12 | O13 | 118.8° | 120.0° |
| C02 | C12 | N14 | 121.7° | 119.9° |
| C12 | C02 | H5 | 108.4° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C01 | C02 | H5 | 108.4° | 109.5° |
| O13 | C12 | N14 | 119.5° | 120.0° |
| C12 | N14 | H9 | 120.0° | 120.0° |
| C12 | N14 | H10 | 120.0° | 120.0° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.4° | 109.5° |
| H9 | N14 | H10 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N09 | C08 | C07 | C06 | 6.7° | 178.4° |
| N09 | C08 | C07 | C10 | 173.4° | 1.5° |
| C08 | C07 | C06 | C10 | 179.9° | 180.0° |
| C08 | C07 | C06 | C05 | 179.6° | 179.5° |
| C08 | C07 | C10 | C11 | 180.0° | 180.0° |
| C08 | C07 | C10 | H1 | 0.0° | 0.3° |
| C08 | C07 | C06 | H7 | 0.4° | 0.2° |
| C07 | C06 | C05 | H7 | 180.0° | 179.3° |
| C06 | C07 | C10 | C11 | 0.1° | 0.0° |
| C07 | C06 | C05 | C04 | 0.5° | 0.7° |
| C06 | C07 | C10 | H1 | 179.9° | 179.7° |
| C07 | C06 | C05 | H6 | 179.6° | 179.7° |
| C10 | C07 | C06 | C05 | 0.3° | 0.5° |
| C07 | C10 | C11 | H1 | 180.0° | 179.7° |
| C07 | C10 | C11 | C04 | 0.4° | 0.3° |
| C10 | C07 | C06 | H7 | 179.7° | 179.7° |
| C07 | C10 | C11 | H8 | 179.6° | 179.7° |
| C06 | C05 | C04 | H6 | 180.0° | 179.5° |
| C06 | C05 | C04 | C11 | 0.2° | 0.5° |
| C06 | C05 | C04 | O03 | 179.5° | 179.5° |
| C10 | C11 | C04 | C05 | 0.3° | 0.0° |
| C10 | C11 | C04 | H8 | 180.0° | 180.0° |
| C10 | C11 | C04 | O03 | 179.9° | 180.0° |
| C05 | C04 | C11 | O03 | 179.7° | 179.9° |
| C05 | C04 | O03 | C02 | 160.2° | 5.3° |
| C04 | C05 | C06 | H7 | 179.5° | 180.0° |
| C05 | C04 | C11 | H8 | 179.7° | 180.0° |
| C11 | C04 | O03 | C02 | 19.5° | 174.7° |
| C04 | C11 | C10 | H1 | 179.6° | 179.9° |
| C11 | C04 | C05 | H6 | 179.8° | 180.0° |
| C04 | O03 | C02 | C12 | 104.9° | 155.3° |
| C04 | O03 | C02 | C01 | 130.4° | 84.7° |
| C04 | O03 | C02 | H5 | 11.6° | 35.3° |
| O03 | C04 | C05 | H6 | 0.5° | 0.1° |
| O03 | C04 | C11 | H8 | 0.0° | 0.0° |
| O03 | C02 | C12 | C01 | 120.5° | 120.0° |
| O03 | C02 | C12 | H5 | 117.6° | 119.9° |
| O03 | C02 | C01 | H5 | 119.8° | 119.9° |
| O03 | C02 | C12 | O13 | 84.3° | 5.1° |
| O03 | C02 | C12 | N14 | 94.6° | 175.0° |
| O03 | C02 | C01 | H2 | 180.0° | 60.0° |
| O03 | C02 | C01 | H3 | 60.0° | 180.0° |
| O03 | C02 | C01 | H4 | 60.0° | 60.1° |
| C12 | C02 | C01 | H5 | 121.9° | 120.1° |
| C02 | C12 | O13 | N14 | 178.9° | 179.9° |
| C12 | C02 | C01 | H2 | 61.7° | 180.0° |
| C12 | C02 | C01 | H3 | 58.3° | 60.0° |
| C12 | C02 | C01 | H4 | 178.3° | 59.9° |
| C02 | C12 | N14 | H9 | 178.9° | 0.1° |
| C02 | C12 | N14 | H10 | 1.1° | 180.0° |
| C01 | C02 | C12 | O13 | 155.2° | 115.0° |
| C01 | C02 | C12 | N14 | 25.9° | 65.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| O13 | C12 | C02 | H5 | 33.3° | 125.0° |
| O13 | C12 | N14 | H9 | 0.0° | 180.0° |
| O13 | C12 | N14 | H10 | 180.0° | 0.0° |
| N14 | C12 | C02 | H5 | 147.8° | 55.1° |
| C12 | N14 | H9 | H10 | 180.0° | 180.0° |
| H1 | C10 | C11 | H8 | 0.4° | 0.0° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H2 | C01 | C02 | H5 | 60.2° | 59.9° |
| H3 | C01 | C02 | H5 | 179.8° | 60.0° |
| H4 | C01 | C02 | H5 | 59.9° | 180.0° |
| H6 | C05 | C06 | H7 | 0.5° | 0.5° |
