JCZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N03 | N04 | sing | 1.40Å | 1.34Å | Aromatic |
| N03 | C02 | sing | 1.36Å | 1.35Å | Aromatic |
| N04 | C05 | doub | 1.32Å | 1.33Å | Aromatic |
| N01 | C02 | sing | 1.39Å | 1.42Å | |
| C02 | C15 | doub | 1.36Å | 1.40Å | Aromatic |
| C05 | C15 | sing | 1.41Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.50Å | |
| C06 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.36Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C09 | doub | 1.40Å | 1.42Å | Aromatic |
| C08 | C09 | sing | 1.41Å | 1.39Å | Aromatic |
| C08 | N12 | sing | 1.38Å | 1.37Å | Aromatic |
| C09 | C10 | sing | 1.47Å | 1.43Å | Aromatic |
| N12 | C11 | sing | 1.37Å | 1.34Å | Aromatic |
| C10 | C11 | doub | 1.34Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N12 | H2 | sing | 0.97Å | 1.00Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| N01 | H5 | sing | 0.97Å | 1.00Å | |
| N01 | H6 | sing | 0.97Å | 1.00Å | |
| N03 | H7 | sing | 0.97Å | 1.00Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N04 | N03 | C02 | 109.0° | 108.0° |
| N03 | N04 | C05 | 108.9° | 108.3° |
| N04 | N03 | H7 | 125.5° | 126.0° |
| N03 | C02 | N01 | 125.0° | 126.1° |
| N03 | C02 | C15 | 107.4° | 107.7° |
| C02 | N03 | H7 | 125.5° | 126.0° |
| N04 | C05 | C15 | 109.4° | 108.1° |
| N04 | C05 | C06 | 122.3° | 125.9° |
| N01 | C02 | C15 | 127.6° | 126.2° |
| C02 | N01 | H5 | 109.5° | 120.0° |
| C02 | N01 | H6 | 109.5° | 120.1° |
| C02 | C15 | C05 | 105.2° | 107.8° |
| C02 | C15 | H4 | 127.4° | 126.1° |
| C15 | C05 | C06 | 127.9° | 125.9° |
| C05 | C15 | H4 | 127.4° | 126.1° |
| C05 | C06 | C14 | 121.6° | 119.8° |
| C05 | C06 | C07 | 116.2° | 119.8° |
| C14 | C06 | C07 | 122.0° | 120.4° |
| C06 | C14 | C13 | 118.6° | 120.4° |
| C06 | C14 | H10 | 120.7° | 119.8° |
| C06 | C07 | C08 | 119.0° | 119.6° |
| C06 | C07 | H8 | 120.5° | 120.1° |
| C14 | C13 | C09 | 120.0° | 119.9° |
| C14 | C13 | H3 | 120.0° | 120.0° |
| C13 | C14 | H10 | 120.7° | 119.8° |
| C07 | C08 | C09 | 119.5° | 119.5° |
| C07 | C08 | N12 | 131.5° | 133.4° |
| C08 | C07 | H8 | 120.5° | 120.2° |
| C13 | C09 | C08 | 120.9° | 120.2° |
| C13 | C09 | C10 | 133.8° | 133.9° |
| C09 | C13 | H3 | 120.0° | 120.0° |
| C09 | C08 | N12 | 109.0° | 107.2° |
| C08 | C09 | C10 | 105.3° | 106.0° |
| C08 | N12 | C11 | 109.8° | 109.9° |
| C08 | N12 | H2 | 125.1° | 125.1° |
| C09 | C10 | C11 | 107.9° | 107.0° |
| C09 | C10 | H1 | 126.1° | 126.5° |
| N12 | C11 | C10 | 108.1° | 109.9° |
| C11 | N12 | H2 | 125.1° | 125.0° |
| N12 | C11 | H9 | 126.0° | 125.0° |
| C11 | C10 | H1 | 126.1° | 126.5° |
| C10 | C11 | H9 | 126.0° | 125.0° |
| H5 | N01 | H6 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N04 | N03 | C02 | H7 | 180.0° | 179.7° |
| N04 | N03 | C02 | N01 | 179.7° | 180.0° |
| N04 | N03 | C02 | C15 | 0.1° | 0.1° |
| N03 | N04 | C05 | C15 | 2.2° | 0.4° |
| N03 | N04 | C05 | C06 | 176.0° | 179.9° |
| C02 | N03 | N04 | C05 | 1.3° | 0.3° |
| N03 | C02 | N01 | C15 | 179.8° | 179.9° |
| N03 | C02 | C15 | C05 | 1.3° | 0.2° |
| N03 | C02 | C15 | H4 | 178.6° | 180.0° |
| N03 | C02 | N01 | H5 | 180.0° | 179.9° |
| N03 | C02 | N01 | H6 | 60.0° | 0.0° |
| N04 | C05 | C15 | C02 | 2.2° | 0.4° |
| N04 | C05 | C15 | C06 | 173.3° | 179.6° |
| N04 | C05 | C06 | C14 | 171.7° | 175.0° |
| N04 | C05 | C06 | C07 | 13.4° | 5.0° |
| N04 | C05 | C15 | H4 | 177.8° | 179.8° |
| C05 | N04 | N03 | H7 | 178.6° | 180.0° |
| N01 | C02 | C15 | C05 | 178.4° | 179.7° |
| N01 | C02 | C15 | H4 | 1.6° | 0.0° |
| C02 | N01 | H5 | H6 | 120.0° | 180.0° |
| N01 | C02 | N03 | H7 | 0.2° | 0.3° |
| C02 | C15 | C05 | H4 | 180.0° | 179.8° |
| C02 | C15 | C05 | C06 | 175.5° | 180.0° |
| C15 | C02 | N01 | H5 | 0.3° | 0.0° |
| C15 | C02 | N01 | H6 | 119.7° | 180.0° |
| C15 | C02 | N03 | H7 | 180.0° | 179.7° |
| C15 | C05 | C06 | C14 | 15.8° | 4.6° |
| C15 | C05 | C06 | C07 | 159.1° | 175.5° |
| C05 | C06 | C14 | C07 | 174.6° | 180.0° |
| C05 | C06 | C14 | C13 | 176.3° | 180.0° |
| C05 | C06 | C07 | C08 | 176.9° | 180.0° |
| C06 | C05 | C15 | H4 | 4.5° | 0.2° |
| C05 | C06 | C07 | H8 | 3.1° | 0.1° |
| C05 | C06 | C14 | H10 | 3.7° | 0.0° |
| C06 | C14 | C13 | H10 | 180.0° | 180.0° |
| C14 | C06 | C07 | C08 | 2.0° | 0.0° |
| C06 | C14 | C13 | C09 | 0.5° | 0.0° |
| C06 | C14 | C13 | H3 | 179.6° | 180.0° |
| C14 | C06 | C07 | H8 | 178.0° | 180.0° |
| C07 | C06 | C14 | C13 | 1.7° | 0.0° |
| C06 | C07 | C08 | H8 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 1.0° | 0.1° |
| C06 | C07 | C08 | N12 | 178.9° | 179.6° |
| C07 | C06 | C14 | H10 | 178.2° | 180.0° |
| C14 | C13 | C09 | H3 | 180.0° | 180.0° |
| C14 | C13 | C09 | C08 | 0.5° | 0.0° |
| C14 | C13 | C09 | C10 | 179.5° | 180.0° |
| C07 | C08 | C09 | C13 | 0.2° | 0.1° |
| C07 | C08 | C09 | N12 | 180.0° | 179.7° |
| C07 | C08 | C09 | C10 | 179.4° | 179.9° |
| C07 | C08 | N12 | C11 | 179.6° | 180.0° |
| C07 | C08 | N12 | H2 | 0.4° | 0.4° |
| C13 | C09 | C08 | C10 | 179.2° | 180.0° |
| C13 | C09 | C08 | N12 | 179.8° | 179.7° |
| C13 | C09 | C10 | C11 | 179.6° | 180.0° |
| C13 | C09 | C10 | H1 | 0.4° | 0.3° |
| C09 | C13 | C14 | H10 | 179.5° | 180.0° |
| C09 | C08 | N12 | C11 | 0.4° | 0.4° |
| C08 | C09 | C10 | C11 | 0.5° | 0.0° |
| C08 | C09 | C10 | H1 | 179.5° | 179.7° |
| C09 | C08 | N12 | H2 | 179.5° | 180.0° |
| C08 | C09 | C13 | H3 | 179.5° | 180.0° |
| C09 | C08 | C07 | H8 | 179.0° | 180.0° |
| N12 | C08 | C09 | C10 | 0.6° | 0.3° |
| C08 | N12 | C11 | H2 | 180.0° | 179.6° |
| C08 | N12 | C11 | C10 | 0.1° | 0.4° |
| N12 | C08 | C07 | H8 | 1.0° | 0.5° |
| C08 | N12 | C11 | H9 | 179.9° | 179.5° |
| C09 | C10 | C11 | N12 | 0.3° | 0.2° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C10 | C09 | C13 | H3 | 0.5° | 0.0° |
| C09 | C10 | C11 | H9 | 179.7° | 179.7° |
| N12 | C11 | C10 | H9 | 180.0° | 179.9° |
| N12 | C11 | C10 | H1 | 179.8° | 180.0° |
| C10 | C11 | N12 | H2 | 179.9° | 180.0° |
| H1 | C10 | C11 | H9 | 0.2° | 0.1° |
| H2 | N12 | C11 | H9 | 0.1° | 0.1° |
| H3 | C13 | C14 | H10 | 0.5° | 0.0° |
