JDQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N03 | C02 | sing | 1.36Å | 1.33Å | Aromatic |
| N03 | N04 | sing | 1.40Å | 1.33Å | Aromatic |
| N01 | C02 | sing | 1.39Å | 1.42Å | |
| C02 | C06 | doub | 1.36Å | 1.41Å | Aromatic |
| N04 | C05 | doub | 1.32Å | 1.33Å | Aromatic |
| C05 | C06 | sing | 1.41Å | 1.34Å | Aromatic |
| C05 | C07 | sing | 1.48Å | 1.51Å | |
| C07 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.36Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.45Å | Aromatic |
| C09 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.37Å | Aromatic |
| C11 | N13 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C22 | sing | 1.46Å | 1.44Å | Aromatic |
| N13 | C14 | sing | 1.47Å | 1.44Å | |
| N13 | C21 | sing | 1.37Å | 1.31Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.55Å | |
| C22 | C21 | doub | 1.34Å | 1.40Å | Aromatic |
| C15 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | 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 | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N03 | N04 | 108.0° | 108.1° |
| N03 | C02 | N01 | 125.2° | 126.2° |
| N03 | C02 | C06 | 107.2° | 107.7° |
| C02 | N03 | H7 | 126.0° | 126.0° |
| N03 | N04 | C05 | 110.6° | 108.3° |
| N04 | N03 | H7 | 126.0° | 125.9° |
| N01 | C02 | C06 | 127.6° | 126.2° |
| C02 | N01 | H5 | 109.5° | 120.0° |
| C02 | N01 | H6 | 109.5° | 120.0° |
| C02 | C06 | C05 | 106.3° | 107.8° |
| C02 | C06 | H8 | 126.8° | 126.0° |
| N04 | C05 | C06 | 107.8° | 108.1° |
| N04 | C05 | C07 | 124.3° | 125.9° |
| C06 | C05 | C07 | 127.6° | 125.9° |
| C05 | C06 | H8 | 126.9° | 126.2° |
| C05 | C07 | C08 | 121.2° | 119.8° |
| C05 | C07 | C12 | 118.3° | 119.8° |
| C08 | C07 | C12 | 120.4° | 120.4° |
| C07 | C08 | C09 | 119.3° | 120.4° |
| C07 | C08 | H9 | 120.4° | 119.8° |
| C07 | C12 | C11 | 120.6° | 119.7° |
| C07 | C12 | H11 | 119.7° | 120.1° |
| C08 | C09 | C10 | 120.3° | 120.0° |
| C09 | C08 | H9 | 120.4° | 119.9° |
| C08 | C09 | H10 | 119.8° | 120.0° |
| C12 | C11 | C10 | 119.0° | 119.4° |
| C12 | C11 | N13 | 132.9° | 133.4° |
| C11 | C12 | H11 | 119.7° | 120.2° |
| C09 | C10 | C11 | 120.4° | 120.1° |
| C09 | C10 | C22 | 134.0° | 133.9° |
| C10 | C09 | H10 | 119.9° | 120.0° |
| C10 | C11 | N13 | 108.1° | 107.2° |
| C11 | C10 | C22 | 105.6° | 106.0° |
| C11 | N13 | C14 | 126.1° | 125.1° |
| C11 | N13 | C21 | 110.6° | 109.8° |
| C10 | C22 | C21 | 108.2° | 107.0° |
| C10 | C22 | H4 | 125.9° | 126.5° |
| C14 | N13 | C21 | 123.3° | 125.1° |
| N13 | C14 | C15 | 110.2° | 109.4° |
| N13 | C14 | H12 | 109.3° | 109.5° |
| N13 | C14 | H13 | 109.3° | 109.4° |
| N13 | C21 | C22 | 107.6° | 110.0° |
| N13 | C21 | H3 | 126.2° | 125.0° |
| C14 | C15 | C20 | 119.9° | 120.0° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C15 | C14 | H12 | 109.3° | 109.5° |
| C15 | C14 | H13 | 109.3° | 109.5° |
| C22 | C21 | H3 | 126.2° | 125.0° |
| C21 | C22 | H4 | 125.9° | 126.5° |
| C20 | C15 | C16 | 120.1° | 120.0° |
| C15 | C20 | C19 | 119.9° | 120.0° |
| C15 | C20 | H2 | 120.0° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C15 | C16 | H14 | 120.0° | 120.0° |
| C20 | C19 | C18 | 119.9° | 120.0° |
| C19 | C20 | H2 | 120.1° | 120.0° |
| C20 | C19 | H16 | 120.1° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C17 | H1 | 120.1° | 120.0° |
| C17 | C16 | H14 | 120.0° | 120.0° |
| C19 | C18 | C17 | 120.2° | 120.0° |
| C19 | C18 | H15 | 119.9° | 120.0° |
| C18 | C19 | H16 | 120.1° | 119.9° |
| C18 | C17 | H1 | 120.0° | 120.0° |
| C17 | C18 | H15 | 119.9° | 120.0° |
| H5 | N01 | H6 | 109.4° | 120.0° |
| H12 | C14 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | N03 | N04 | H7 | 180.0° | 180.0° |
| N03 | C02 | N01 | C06 | 179.4° | 179.7° |
| C02 | N03 | N04 | C05 | 1.6° | 0.1° |
| N03 | C02 | C06 | C05 | 1.8° | 0.3° |
| N03 | C02 | N01 | H5 | 180.0° | 179.7° |
| N03 | C02 | N01 | H6 | 60.0° | 0.3° |
| N03 | C02 | C06 | H8 | 178.2° | 179.8° |
| N04 | N03 | C02 | N01 | 179.6° | 180.0° |
| N04 | N03 | C02 | C06 | 0.2° | 0.2° |
| N03 | N04 | C05 | C06 | 2.7° | 0.3° |
| N03 | N04 | C05 | C07 | 176.6° | 180.0° |
| N01 | C02 | C06 | C05 | 178.8° | 179.9° |
| C02 | N01 | H5 | H6 | 120.0° | 179.9° |
| N01 | C02 | N03 | H7 | 0.4° | 0.1° |
| N01 | C02 | C06 | H8 | 1.2° | 0.0° |
| C02 | C06 | C05 | N04 | 2.7° | 0.4° |
| C02 | C06 | C05 | H8 | 180.0° | 179.9° |
| C02 | C06 | C05 | C07 | 176.3° | 179.9° |
| C06 | C02 | N01 | H5 | 0.6° | 0.0° |
| C06 | C02 | N01 | H6 | 120.7° | 179.9° |
| C06 | C02 | N03 | H7 | 179.9° | 179.8° |
| N04 | C05 | C06 | C07 | 173.6° | 179.7° |
| N04 | C05 | C07 | C08 | 171.6° | 175.0° |
| N04 | C05 | C07 | C12 | 12.4° | 4.8° |
| C05 | N04 | N03 | H7 | 178.4° | 179.9° |
| N04 | C05 | C06 | H8 | 177.3° | 179.7° |
| C06 | C05 | C07 | C08 | 15.8° | 5.3° |
| C06 | C05 | C07 | C12 | 160.2° | 174.9° |
| C05 | C07 | C08 | C12 | 175.9° | 179.8° |
| C05 | C07 | C08 | C09 | 176.3° | 180.0° |
| C05 | C07 | C12 | C11 | 176.8° | 179.9° |
| C07 | C05 | C06 | H8 | 3.7° | 0.0° |
| C05 | C07 | C08 | H9 | 3.6° | 0.1° |
| C05 | C07 | C12 | H11 | 3.3° | 0.2° |
| C07 | C08 | C09 | H9 | 180.0° | 179.9° |
| C08 | C07 | C12 | C11 | 0.7° | 0.3° |
| C07 | C08 | C09 | C10 | 0.1° | 0.1° |
| C07 | C08 | C09 | H10 | 180.0° | 179.9° |
| C08 | C07 | C12 | H11 | 179.3° | 180.0° |
| C12 | C07 | C08 | C09 | 0.4° | 0.2° |
| C07 | C12 | C11 | H11 | 180.0° | 179.8° |
| C07 | C12 | C11 | C10 | 0.7° | 0.0° |
| C07 | C12 | C11 | N13 | 179.1° | 180.0° |
| C12 | C07 | C08 | H9 | 179.5° | 179.9° |
| C08 | C09 | C10 | H10 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.0° | 0.4° |
| C08 | C09 | C10 | C22 | 179.5° | 180.0° |
| C12 | C11 | C10 | C09 | 0.3° | 0.3° |
| C12 | C11 | C10 | N13 | 179.8° | 180.0° |
| C12 | C11 | C10 | C22 | 179.9° | 180.0° |
| C12 | C11 | N13 | C14 | 0.8° | 0.0° |
| C12 | C11 | N13 | C21 | 179.9° | 179.7° |
| C09 | C10 | C11 | C22 | 179.6° | 179.7° |
| C09 | C10 | C11 | N13 | 179.6° | 179.7° |
| C09 | C10 | C22 | C21 | 179.7° | 180.0° |
| C09 | C10 | C22 | H4 | 0.3° | 0.0° |
| C10 | C09 | C08 | H9 | 179.9° | 179.8° |
| C10 | C11 | N13 | C14 | 179.4° | 180.0° |
| C10 | C11 | N13 | C21 | 0.3° | 0.3° |
| C11 | C10 | C22 | C21 | 0.1° | 0.3° |
| C11 | C10 | C22 | H4 | 179.9° | 179.7° |
| C11 | C10 | C09 | H10 | 180.0° | 179.7° |
| C10 | C11 | C12 | H11 | 179.4° | 179.8° |
| N13 | C11 | C10 | C22 | 0.1° | 0.0° |
| C11 | N13 | C14 | C21 | 179.1° | 179.6° |
| C11 | N13 | C14 | C15 | 83.8° | 85.1° |
| C11 | N13 | C21 | C22 | 0.3° | 0.5° |
| C11 | N13 | C21 | H3 | 179.7° | 180.0° |
| N13 | C11 | C12 | H11 | 0.8° | 0.2° |
| C11 | N13 | C14 | H12 | 36.3° | 35.0° |
| C11 | N13 | C14 | H13 | 156.0° | 155.0° |
| C10 | C22 | C21 | N13 | 0.3° | 0.5° |
| C10 | C22 | C21 | H4 | 180.0° | 180.0° |
| C10 | C22 | C21 | H3 | 179.8° | 180.0° |
| C22 | C10 | C09 | H10 | 0.5° | 0.0° |
| N13 | C14 | C15 | H12 | 120.1° | 120.1° |
| N13 | C14 | C15 | H13 | 120.1° | 119.9° |
| C14 | N13 | C21 | C22 | 179.5° | 179.8° |
| N13 | C14 | C15 | C20 | 162.0° | 90.0° |
| N13 | C14 | C15 | C16 | 18.5° | 89.8° |
| C14 | N13 | C21 | H3 | 0.5° | 0.3° |
| N13 | C14 | H12 | H13 | 119.6° | 120.0° |
| C21 | N13 | C14 | C15 | 95.2° | 94.6° |
| N13 | C21 | C22 | H3 | 180.0° | 179.5° |
| N13 | C21 | C22 | H4 | 179.7° | 179.5° |
| C21 | N13 | C14 | H12 | 144.7° | 145.4° |
| C21 | N13 | C14 | H13 | 24.9° | 25.3° |
| C14 | C15 | C20 | C16 | 179.4° | 179.8° |
| C14 | C15 | C20 | C19 | 179.9° | 179.8° |
| C14 | C15 | C16 | C17 | 179.8° | 179.8° |
| C14 | C15 | C20 | H2 | 0.1° | 0.2° |
| C15 | C14 | H12 | H13 | 119.7° | 120.0° |
| C14 | C15 | C16 | H14 | 0.2° | 0.3° |
| C15 | C20 | C19 | H2 | 180.0° | 180.0° |
| C20 | C15 | C16 | C17 | 0.7° | 0.0° |
| C15 | C20 | C19 | C18 | 0.1° | 0.0° |
| C20 | C15 | C14 | H12 | 41.9° | 150.0° |
| C20 | C15 | C14 | H13 | 77.9° | 29.9° |
| C20 | C15 | C16 | H14 | 179.3° | 180.0° |
| C15 | C20 | C19 | H16 | 179.9° | 180.0° |
| C16 | C15 | C20 | C19 | 0.5° | 0.0° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | H1 | 179.6° | 180.0° |
| C16 | C15 | C20 | H2 | 179.6° | 180.0° |
| C16 | C15 | C14 | H12 | 138.6° | 30.3° |
| C16 | C15 | C14 | H13 | 101.6° | 150.3° |
| C20 | C19 | C18 | H16 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.4° | 0.1° |
| C20 | C19 | C18 | H15 | 179.6° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H1 | 180.0° | 179.9° |
| C16 | C17 | C18 | H15 | 179.9° | 180.0° |
| C19 | C18 | C17 | H15 | 180.0° | 180.0° |
| C19 | C18 | C17 | H1 | 179.9° | 180.0° |
| C18 | C19 | C20 | H2 | 179.9° | 180.0° |
| C18 | C17 | C16 | H14 | 179.5° | 179.9° |
| C17 | C18 | C19 | H16 | 179.6° | 179.9° |
| H1 | C17 | C16 | H14 | 0.5° | 0.0° |
| H1 | C17 | C18 | H15 | 0.1° | 0.0° |
| H2 | C20 | C19 | H16 | 0.1° | 0.0° |
| H3 | C21 | C22 | H4 | 0.2° | 0.0° |
| H9 | C08 | C09 | H10 | 0.0° | 0.2° |
| H15 | C18 | C19 | H16 | 0.4° | 0.1° |
