UID
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | C11 | sing | 1.39Å | 1.49Å | |
| C13 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.37Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C08 | doub | 1.40Å | 1.38Å | Aromatic |
| C06 | C04 | sing | 1.42Å | 1.54Å | |
| C06 | C07 | doub | 1.35Å | 1.40Å | |
| O05 | C04 | doub | 1.22Å | 1.22Å | |
| C10 | C09 | doub | 1.37Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.41Å | Aromatic |
| C08 | C07 | sing | 1.47Å | 1.58Å | |
| C04 | O03 | sing | 1.35Å | 1.44Å | |
| C02 | O03 | sing | 1.43Å | 1.40Å | |
| C02 | C01 | sing | 1.53Å | 1.51Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| N12 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N12 | C11 | C13 | 119.2° | 119.9° |
| N12 | C11 | C10 | 121.0° | 119.9° |
| C11 | N12 | H12 | 109.5° | 120.0° |
| C11 | N12 | H13 | 109.4° | 120.0° |
| C11 | C13 | C14 | 119.6° | 120.1° |
| C13 | C11 | C10 | 119.8° | 120.2° |
| C11 | C13 | H2 | 120.2° | 119.9° |
| C13 | C14 | C08 | 121.1° | 119.8° |
| C14 | C13 | H2 | 120.2° | 119.9° |
| C13 | C14 | H3 | 119.4° | 120.1° |
| C11 | C10 | C09 | 120.3° | 120.0° |
| C11 | C10 | H1 | 119.8° | 119.9° |
| C14 | C08 | C09 | 119.3° | 119.8° |
| C14 | C08 | C07 | 119.1° | 120.1° |
| C08 | C14 | H3 | 119.5° | 120.1° |
| C04 | C06 | C07 | 122.2° | 120.0° |
| C06 | C04 | O05 | 120.0° | 120.0° |
| C06 | C04 | O03 | 120.4° | 120.0° |
| C04 | C06 | H9 | 118.9° | 120.0° |
| C06 | C07 | C08 | 118.7° | 120.0° |
| C07 | C06 | H9 | 118.9° | 120.0° |
| C06 | C07 | H10 | 120.6° | 120.0° |
| O05 | C04 | O03 | 119.6° | 120.0° |
| C10 | C09 | C08 | 119.9° | 119.9° |
| C09 | C10 | H1 | 119.8° | 120.0° |
| C10 | C09 | H11 | 120.1° | 120.0° |
| C09 | C08 | C07 | 121.5° | 120.1° |
| C08 | C09 | H11 | 120.1° | 120.1° |
| C08 | C07 | H10 | 120.7° | 120.0° |
| C04 | O03 | C02 | 113.0° | 117.0° |
| O03 | C02 | C01 | 109.3° | 109.5° |
| O03 | C02 | H7 | 109.5° | 109.5° |
| O03 | C02 | H8 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C01 | C02 | H7 | 109.5° | 109.5° |
| C01 | C02 | H8 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H7 | C02 | H8 | 109.5° | 109.5° |
| H12 | N12 | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | C11 | C13 | C10 | 179.8° | 180.0° |
| N12 | C11 | C13 | C14 | 179.5° | 180.0° |
| N12 | C11 | C10 | C09 | 179.9° | 180.0° |
| N12 | C11 | C10 | H1 | 0.1° | 0.3° |
| N12 | C11 | C13 | H2 | 0.5° | 0.0° |
| C11 | N12 | H12 | H13 | 120.0° | 180.0° |
| C11 | C13 | C14 | H2 | 180.0° | 180.0° |
| C11 | C13 | C14 | C08 | 0.8° | 0.0° |
| C13 | C11 | C10 | C09 | 0.1° | 0.0° |
| C13 | C11 | C10 | H1 | 179.9° | 179.8° |
| C11 | C13 | C14 | H3 | 179.2° | 180.0° |
| C13 | C11 | N12 | H12 | 180.0° | 180.0° |
| C13 | C11 | N12 | H13 | 60.0° | 0.0° |
| C14 | C13 | C11 | C10 | 0.3° | 0.0° |
| C13 | C14 | C08 | H3 | 180.0° | 180.0° |
| C13 | C14 | C08 | C09 | 0.8° | 0.0° |
| C13 | C14 | C08 | C07 | 179.4° | 180.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C11 | C10 | C09 | C08 | 0.1° | 0.0° |
| C10 | C11 | C13 | H2 | 179.7° | 180.0° |
| C11 | C10 | C09 | H11 | 179.9° | 179.7° |
| C10 | C11 | N12 | H12 | 0.2° | 0.0° |
| C10 | C11 | N12 | H13 | 120.2° | 180.0° |
| C14 | C08 | C07 | C06 | 9.4° | 180.0° |
| C14 | C08 | C09 | C10 | 0.3° | 0.0° |
| C14 | C08 | C09 | C07 | 179.8° | 180.0° |
| C08 | C14 | C13 | H2 | 179.2° | 180.0° |
| C14 | C08 | C07 | H10 | 170.6° | 0.0° |
| C14 | C08 | C09 | H11 | 179.7° | 179.7° |
| C04 | C06 | C07 | H9 | 180.0° | 180.0° |
| C06 | C04 | O05 | O03 | 179.2° | 180.0° |
| C04 | C06 | C07 | C08 | 179.9° | 180.0° |
| C06 | C04 | O03 | C02 | 154.0° | 180.0° |
| C04 | C06 | C07 | H10 | 0.1° | 0.0° |
| C07 | C06 | C04 | O05 | 166.9° | 0.0° |
| C06 | C07 | C08 | C09 | 170.8° | 0.0° |
| C06 | C07 | C08 | H10 | 180.0° | 180.0° |
| C07 | C06 | C04 | O03 | 13.9° | 180.0° |
| O05 | C04 | O03 | C02 | 25.2° | 0.0° |
| O05 | C04 | C06 | H9 | 13.1° | 180.0° |
| C10 | C09 | C08 | H11 | 180.0° | 179.7° |
| C10 | C09 | C08 | C07 | 179.9° | 180.0° |
| C08 | C09 | C10 | H1 | 179.9° | 179.8° |
| C09 | C08 | C14 | H3 | 179.2° | 180.0° |
| C09 | C08 | C07 | H10 | 9.2° | 180.0° |
| C07 | C08 | C14 | H3 | 0.5° | 0.0° |
| C08 | C07 | C06 | H9 | 0.1° | 0.0° |
| C07 | C08 | C09 | H11 | 0.1° | 0.3° |
| C04 | O03 | C02 | C01 | 116.1° | 180.0° |
| C04 | O03 | C02 | H7 | 3.8° | 60.0° |
| C04 | O03 | C02 | H8 | 123.9° | 60.0° |
| O03 | C04 | C06 | H9 | 166.1° | 0.0° |
| O03 | C02 | C01 | H7 | 120.0° | 120.0° |
| O03 | C02 | C01 | H8 | 120.0° | 120.0° |
| O03 | C02 | C01 | H4 | 180.0° | 60.0° |
| O03 | C02 | C01 | H5 | 60.0° | 180.0° |
| O03 | C02 | C01 | H6 | 60.0° | 60.0° |
| O03 | C02 | H7 | H8 | 120.1° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.1° |
| C02 | C01 | H4 | H6 | 120.0° | 119.9° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C01 | C02 | H7 | H8 | 120.1° | 120.0° |
| H1 | C10 | C09 | H11 | 0.1° | 0.1° |
| H2 | C13 | C14 | H3 | 0.7° | 0.0° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H4 | C01 | C02 | H7 | 60.0° | 180.0° |
| H4 | C01 | C02 | H8 | 60.0° | 60.0° |
| H5 | C01 | C02 | H7 | 180.0° | 60.0° |
| H5 | C01 | C02 | H8 | 60.0° | 60.0° |
| H6 | C01 | C02 | H7 | 60.0° | 60.0° |
| H6 | C01 | C02 | H8 | 179.9° | 180.0° |
| H9 | C06 | C07 | H10 | 179.9° | 180.0° |
