Z0I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.34Å | 1.39Å | Aromatic |
| C11 | N12 | sing | 1.37Å | 1.32Å | Aromatic |
| C10 | C09 | sing | 1.46Å | 1.43Å | Aromatic |
| N12 | C13 | sing | 1.38Å | 1.36Å | Aromatic |
| C09 | C13 | doub | 1.40Å | 1.37Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C05 | sing | 1.40Å | 1.42Å | Aromatic |
| C08 | C07 | doub | 1.37Å | 1.39Å | Aromatic |
| C05 | N04 | sing | 1.40Å | 1.45Å | |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| N04 | C02 | sing | 1.35Å | 1.46Å | |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C02 | O03 | doub | 1.21Å | 1.20Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N12 | H2 | sing | 0.97Å | 1.00Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| N04 | H6 | sing | 0.97Å | 1.00Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | N12 | 107.5° | 109.9° |
| C11 | C10 | C09 | 107.7° | 107.0° |
| C11 | C10 | H1 | 126.1° | 126.4° |
| C10 | C11 | H10 | 126.2° | 125.1° |
| C11 | N12 | C13 | 110.6° | 109.8° |
| C11 | N12 | H2 | 124.7° | 125.1° |
| N12 | C11 | H10 | 126.2° | 125.0° |
| C10 | C09 | C13 | 105.3° | 106.1° |
| C10 | C09 | C08 | 134.4° | 134.0° |
| C09 | C10 | H1 | 126.2° | 126.5° |
| N12 | C13 | C09 | 108.8° | 107.2° |
| N12 | C13 | C05 | 131.1° | 133.5° |
| C13 | N12 | H2 | 124.7° | 125.1° |
| C13 | C09 | C08 | 120.2° | 120.0° |
| C09 | C13 | C05 | 120.1° | 119.3° |
| C09 | C08 | C07 | 119.8° | 119.9° |
| C09 | C08 | H9 | 120.1° | 120.1° |
| C13 | C05 | N04 | 120.2° | 120.2° |
| C13 | C05 | C06 | 119.9° | 119.6° |
| C08 | C07 | C06 | 120.3° | 120.6° |
| C08 | C07 | H8 | 119.9° | 119.7° |
| C07 | C08 | H9 | 120.1° | 120.0° |
| N04 | C05 | C06 | 120.0° | 120.2° |
| C05 | N04 | C02 | 121.8° | 120.0° |
| C05 | N04 | H6 | 119.1° | 120.1° |
| C05 | C06 | C07 | 119.8° | 120.6° |
| C05 | C06 | H7 | 120.1° | 119.7° |
| C07 | C06 | H7 | 120.1° | 119.7° |
| C06 | C07 | H8 | 119.8° | 119.7° |
| N04 | C02 | C01 | 117.9° | 120.0° |
| N04 | C02 | O03 | 122.1° | 120.0° |
| C02 | N04 | H6 | 119.1° | 120.0° |
| C01 | C02 | O03 | 120.0° | 120.0° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.4° |
| C02 | C01 | H5 | 109.5° | 109.4° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | N12 | H10 | 180.0° | 179.9° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C10 | C11 | N12 | C13 | 1.6° | 0.3° |
| C11 | C10 | C09 | C13 | 0.2° | 0.2° |
| C11 | C10 | C09 | C08 | 176.3° | 179.8° |
| C10 | C11 | N12 | H2 | 178.4° | 179.9° |
| N12 | C11 | C10 | C09 | 1.1° | 0.0° |
| C11 | N12 | C13 | H2 | 180.0° | 179.6° |
| C11 | N12 | C13 | C09 | 1.5° | 0.4° |
| C11 | N12 | C13 | C05 | 178.1° | 179.6° |
| N12 | C11 | C10 | H1 | 178.9° | 179.7° |
| C10 | C09 | C13 | N12 | 0.7° | 0.4° |
| C10 | C09 | C13 | C08 | 177.1° | 180.0° |
| C10 | C09 | C13 | C05 | 178.9° | 179.6° |
| C10 | C09 | C08 | C07 | 177.4° | 179.3° |
| C10 | C09 | C08 | H9 | 2.7° | 0.0° |
| C09 | C10 | C11 | H10 | 178.9° | 180.0° |
| N12 | C13 | C09 | C05 | 179.7° | 180.0° |
| N12 | C13 | C09 | C08 | 177.9° | 179.6° |
| N12 | C13 | C05 | N04 | 0.3° | 0.0° |
| N12 | C13 | C05 | C06 | 178.4° | 180.0° |
| C13 | N12 | C11 | H10 | 178.4° | 179.8° |
| C13 | C09 | C08 | C07 | 1.2° | 0.7° |
| C09 | C13 | C05 | N04 | 179.9° | 180.0° |
| C09 | C13 | C05 | C06 | 1.2° | 0.0° |
| C13 | C09 | C10 | H1 | 179.8° | 180.0° |
| C09 | C13 | N12 | H2 | 178.5° | 180.0° |
| C13 | C09 | C08 | H9 | 178.8° | 180.0° |
| C08 | C09 | C13 | C05 | 1.8° | 0.4° |
| C09 | C08 | C07 | H9 | 180.0° | 179.3° |
| C09 | C08 | C07 | C06 | 0.0° | 0.7° |
| C08 | C09 | C10 | H1 | 3.7° | 0.0° |
| C09 | C08 | C07 | H8 | 180.0° | 179.7° |
| C13 | C05 | N04 | C06 | 178.7° | 180.0° |
| C13 | C05 | C06 | C07 | 0.0° | 0.0° |
| C13 | C05 | N04 | C02 | 47.7° | 145.3° |
| C05 | C13 | N12 | H2 | 1.8° | 0.0° |
| C13 | C05 | N04 | H6 | 132.2° | 34.7° |
| C13 | C05 | C06 | H7 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 0.6° | 0.3° |
| C08 | C07 | C06 | H8 | 180.0° | 179.7° |
| C08 | C07 | C06 | H7 | 179.4° | 179.6° |
| N04 | C05 | C06 | C07 | 178.7° | 180.0° |
| C05 | N04 | C02 | H6 | 180.0° | 180.0° |
| C05 | N04 | C02 | C01 | 179.4° | 175.6° |
| C05 | N04 | C02 | O03 | 1.1° | 4.5° |
| N04 | C05 | C06 | H7 | 1.4° | 0.1° |
| C05 | C06 | C07 | H7 | 180.0° | 179.9° |
| C06 | C05 | N04 | C02 | 133.6° | 34.7° |
| C06 | C05 | N04 | H6 | 46.4° | 145.3° |
| C05 | C06 | C07 | H8 | 179.4° | 179.9° |
| C06 | C07 | C08 | H9 | 180.0° | 180.0° |
| N04 | C02 | C01 | O03 | 178.2° | 179.9° |
| N04 | C02 | C01 | H3 | 178.2° | 179.9° |
| N04 | C02 | C01 | H4 | 61.7° | 60.0° |
| N04 | C02 | C01 | H5 | 58.2° | 60.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 119.9° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | C02 | N04 | H6 | 0.6° | 4.5° |
| O03 | C02 | C01 | H3 | 0.0° | 0.0° |
| O03 | C02 | C01 | H4 | 120.0° | 120.0° |
| O03 | C02 | C01 | H5 | 120.0° | 120.0° |
| O03 | C02 | N04 | H6 | 178.8° | 175.5° |
| H1 | C10 | C11 | H10 | 1.1° | 0.2° |
| H2 | N12 | C11 | H10 | 1.6° | 0.2° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H7 | C06 | C07 | H8 | 0.6° | 0.0° |
| H8 | C07 | C08 | H9 | 0.0° | 0.3° |
