JQB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N25 | C22 | sing | 1.38Å | 1.44Å | |
| N21 | C20 | trip | 1.14Å | 1.14Å | |
| C22 | N23 | sing | 1.35Å | 1.37Å | Aromatic |
| C22 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.43Å | 1.51Å | |
| N23 | N24 | sing | 1.40Å | 1.34Å | Aromatic |
| C19 | C18 | sing | 1.47Å | 1.39Å | Aromatic |
| N24 | C18 | doub | 1.31Å | 1.36Å | Aromatic |
| C18 | C15 | sing | 1.48Å | 1.50Å | |
| C15 | C16 | doub | 1.40Å | 1.43Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.36Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | C12 | doub | 1.40Å | 1.44Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | N09 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.43Å | Aromatic |
| N09 | C08 | sing | 1.47Å | 1.46Å | |
| N09 | C10 | sing | 1.37Å | 1.34Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.49Å | |
| C11 | C10 | doub | 1.34Å | 1.42Å | Aromatic |
| O01 | C02 | sing | 1.36Å | 1.42Å | |
| C07 | C02 | sing | 1.39Å | 1.41Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.43Å | Aromatic |
| C02 | N03 | doub | 1.32Å | 1.30Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| N03 | C04 | sing | 1.32Å | 1.34Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| N23 | H12 | sing | 0.97Å | 1.00Å | |
| N25 | H13 | sing | 0.97Å | 1.00Å | |
| N25 | H14 | sing | 0.97Å | 1.00Å | |
| O01 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N25 | C22 | N23 | 124.9° | 126.2° |
| N25 | C22 | C19 | 127.0° | 126.2° |
| C22 | N25 | H13 | 109.5° | 120.0° |
| C22 | N25 | H14 | 109.5° | 120.0° |
| N21 | C20 | C19 | 177.4° | 180.0° |
| N23 | C22 | C19 | 108.1° | 107.6° |
| C22 | N23 | N24 | 108.7° | 109.7° |
| C22 | N23 | H12 | 125.6° | 125.1° |
| C22 | C19 | C20 | 121.4° | 126.9° |
| C22 | C19 | C18 | 106.1° | 106.2° |
| C20 | C19 | C18 | 132.5° | 126.9° |
| N23 | N24 | C18 | 108.9° | 109.4° |
| N24 | N23 | H12 | 125.6° | 125.2° |
| C19 | C18 | N24 | 108.1° | 107.2° |
| C19 | C18 | C15 | 131.1° | 126.4° |
| N24 | C18 | C15 | 120.3° | 126.4° |
| C18 | C15 | C16 | 120.5° | 119.8° |
| C18 | C15 | C14 | 116.7° | 119.8° |
| C16 | C15 | C14 | 122.4° | 120.4° |
| C15 | C16 | C17 | 118.8° | 120.4° |
| C15 | C16 | H11 | 120.6° | 119.8° |
| C15 | C14 | C13 | 118.3° | 119.7° |
| C15 | C14 | H10 | 120.9° | 120.2° |
| C16 | C17 | C12 | 119.8° | 120.0° |
| C16 | C17 | H2 | 120.1° | 120.0° |
| C17 | C16 | H11 | 120.6° | 119.8° |
| C14 | C13 | C12 | 120.0° | 119.5° |
| C14 | C13 | N09 | 131.8° | 133.4° |
| C13 | C14 | H10 | 120.9° | 120.1° |
| C17 | C12 | C13 | 120.6° | 120.1° |
| C17 | C12 | C11 | 133.9° | 133.9° |
| C12 | C17 | H2 | 120.1° | 120.1° |
| C12 | C13 | N09 | 108.2° | 107.1° |
| C13 | C12 | C11 | 105.5° | 106.0° |
| C13 | N09 | C08 | 124.7° | 125.1° |
| C13 | N09 | C10 | 110.9° | 109.9° |
| C12 | C11 | C10 | 107.9° | 107.0° |
| C12 | C11 | H9 | 126.0° | 126.5° |
| C08 | N09 | C10 | 124.4° | 125.0° |
| N09 | C08 | C07 | 111.3° | 109.5° |
| N09 | C08 | H7 | 109.0° | 109.5° |
| N09 | C08 | H8 | 109.0° | 109.4° |
| N09 | C10 | C11 | 107.5° | 109.9° |
| N09 | C10 | H1 | 126.2° | 125.1° |
| C08 | C07 | C02 | 119.3° | 120.5° |
| C08 | C07 | C06 | 122.0° | 120.4° |
| C07 | C08 | H7 | 109.0° | 109.5° |
| C07 | C08 | H8 | 109.0° | 109.5° |
| C11 | C10 | H1 | 126.3° | 125.0° |
| C10 | C11 | H9 | 126.1° | 126.5° |
| O01 | C02 | C07 | 118.5° | 119.7° |
| O01 | C02 | N03 | 119.4° | 119.7° |
| C02 | O01 | H15 | 109.5° | 114.0° |
| C02 | C07 | C06 | 118.7° | 119.1° |
| C07 | C02 | N03 | 122.1° | 120.7° |
| C07 | C06 | C05 | 117.2° | 118.5° |
| C07 | C06 | H5 | 121.4° | 120.8° |
| C02 | N03 | C04 | 121.1° | 121.6° |
| C06 | C05 | C04 | 119.4° | 119.3° |
| C06 | C05 | H4 | 120.3° | 120.4° |
| C05 | C06 | H5 | 121.4° | 120.7° |
| N03 | C04 | C05 | 121.4° | 120.8° |
| N03 | C04 | H3 | 119.3° | 119.6° |
| C05 | C04 | H3 | 119.3° | 119.6° |
| C04 | C05 | H4 | 120.3° | 120.3° |
| H7 | C08 | H8 | 109.5° | 109.5° |
| H13 | N25 | H14 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N25 | C22 | N23 | C19 | 179.7° | 179.7° |
| N25 | C22 | C19 | C20 | 1.3° | 0.3° |
| N25 | C22 | N23 | N24 | 179.5° | 179.8° |
| N25 | C22 | C19 | C18 | 178.9° | 179.7° |
| N25 | C22 | N23 | H12 | 0.5° | 0.3° |
| C22 | N25 | H13 | H14 | 120.0° | 180.0° |
| N21 | C20 | C19 | C22 | 4.1° | 55.5° |
| N21 | C20 | C19 | C18 | 172.8° | 124.6° |
| N23 | C22 | C19 | C20 | 179.0° | 180.0° |
| C22 | N23 | N24 | H12 | 180.0° | 179.9° |
| N23 | C22 | C19 | C18 | 1.4° | 0.1° |
| C22 | N23 | N24 | C18 | 1.9° | 0.0° |
| N23 | C22 | N25 | H13 | 180.0° | 0.0° |
| N23 | C22 | N25 | H14 | 60.0° | 180.0° |
| C22 | C19 | C20 | C18 | 176.9° | 179.9° |
| C19 | C22 | N23 | N24 | 0.3° | 0.1° |
| C22 | C19 | C18 | N24 | 2.5° | 0.0° |
| C22 | C19 | C18 | C15 | 174.8° | 180.0° |
| C19 | C22 | N23 | H12 | 179.8° | 180.0° |
| C19 | C22 | N25 | H13 | 0.4° | 179.7° |
| C19 | C22 | N25 | H14 | 120.4° | 0.3° |
| C20 | C19 | C18 | N24 | 179.8° | 180.0° |
| C20 | C19 | C18 | C15 | 7.9° | 0.1° |
| N23 | N24 | C18 | C19 | 2.7° | 0.0° |
| N23 | N24 | C18 | C15 | 176.0° | 179.9° |
| C19 | C18 | N24 | C15 | 173.3° | 179.9° |
| C19 | C18 | C15 | C16 | 4.4° | 35.1° |
| C19 | C18 | C15 | C14 | 169.2° | 145.0° |
| N24 | C18 | C15 | C16 | 175.9° | 145.0° |
| N24 | C18 | C15 | C14 | 2.3° | 34.9° |
| C18 | N24 | N23 | H12 | 178.2° | 180.0° |
| C18 | C15 | C16 | C14 | 173.2° | 179.9° |
| C18 | C15 | C16 | C17 | 175.2° | 180.0° |
| C18 | C15 | C14 | C13 | 176.3° | 180.0° |
| C18 | C15 | C14 | H10 | 3.7° | 0.1° |
| C18 | C15 | C16 | H11 | 4.8° | 0.1° |
| C15 | C16 | C17 | H11 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 2.8° | 0.1° |
| C15 | C16 | C17 | C12 | 0.3° | 0.0° |
| C15 | C16 | C17 | H2 | 179.7° | 179.9° |
| C16 | C15 | C14 | H10 | 177.1° | 180.0° |
| C14 | C15 | C16 | C17 | 2.1° | 0.1° |
| C15 | C14 | C13 | H10 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 1.9° | 0.0° |
| C15 | C14 | C13 | N09 | 179.3° | 179.9° |
| C14 | C15 | C16 | H11 | 178.0° | 180.0° |
| C16 | C17 | C12 | H2 | 180.0° | 179.9° |
| C16 | C17 | C12 | C13 | 0.5° | 0.1° |
| C16 | C17 | C12 | C11 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 0.3° | 0.1° |
| C14 | C13 | C12 | N09 | 179.1° | 180.0° |
| C14 | C13 | C12 | C11 | 179.3° | 180.0° |
| C14 | C13 | N09 | C08 | 1.0° | 0.1° |
| C14 | C13 | N09 | C10 | 179.2° | 179.9° |
| C17 | C12 | C13 | C11 | 179.6° | 179.9° |
| C17 | C12 | C13 | N09 | 179.3° | 180.0° |
| C17 | C12 | C11 | C10 | 179.4° | 179.8° |
| C17 | C12 | C11 | H9 | 0.6° | 0.2° |
| C12 | C17 | C16 | H11 | 179.7° | 180.0° |
| C12 | C13 | N09 | C08 | 179.9° | 179.9° |
| C12 | C13 | N09 | C10 | 0.3° | 0.2° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C13 | C12 | C17 | H2 | 179.4° | 180.0° |
| C13 | C12 | C11 | H9 | 179.9° | 179.9° |
| C12 | C13 | C14 | H10 | 178.1° | 179.9° |
| N09 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | N09 | C08 | C10 | 179.8° | 179.9° |
| C13 | N09 | C08 | C07 | 90.2° | 85.8° |
| C13 | N09 | C10 | C11 | 0.2° | 0.3° |
| C13 | N09 | C10 | H1 | 179.8° | 179.9° |
| C13 | N09 | C08 | H7 | 30.1° | 154.2° |
| C13 | N09 | C08 | H8 | 149.5° | 34.2° |
| N09 | C13 | C14 | H10 | 0.7° | 0.0° |
| C12 | C11 | C10 | N09 | 0.0° | 0.3° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 180.0° | 179.9° |
| C11 | C12 | C17 | H2 | 0.0° | 0.1° |
| N09 | C08 | C07 | H7 | 120.3° | 120.0° |
| N09 | C08 | C07 | H8 | 120.3° | 120.0° |
| C08 | N09 | C10 | C11 | 180.0° | 179.8° |
| N09 | C08 | C07 | C02 | 175.6° | 85.5° |
| N09 | C08 | C07 | C06 | 4.2° | 94.8° |
| C08 | N09 | C10 | H1 | 0.0° | 0.1° |
| N09 | C08 | H7 | H8 | 119.2° | 120.0° |
| C10 | N09 | C08 | C07 | 90.0° | 94.3° |
| N09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | N09 | C08 | H7 | 149.7° | 25.7° |
| C10 | N09 | C08 | H8 | 30.3° | 145.8° |
| N09 | C10 | C11 | H9 | 180.0° | 179.8° |
| C08 | C07 | C02 | O01 | 0.2° | 0.0° |
| C08 | C07 | C02 | C06 | 179.9° | 179.8° |
| C08 | C07 | C02 | N03 | 179.9° | 179.8° |
| C08 | C07 | C06 | C05 | 180.0° | 179.8° |
| C08 | C07 | C06 | H5 | 0.0° | 0.0° |
| C07 | C08 | H7 | H8 | 119.2° | 120.0° |
| O01 | C02 | C07 | N03 | 179.7° | 179.8° |
| O01 | C02 | C07 | C06 | 180.0° | 179.8° |
| O01 | C02 | N03 | C04 | 180.0° | 180.0° |
| C02 | C07 | C06 | C05 | 0.2° | 0.4° |
| C07 | C02 | N03 | C04 | 0.3° | 0.2° |
| C02 | C07 | C06 | H5 | 179.8° | 179.7° |
| C02 | C07 | C08 | H7 | 64.1° | 34.5° |
| C02 | C07 | C08 | H8 | 55.3° | 154.6° |
| C07 | C02 | O01 | H15 | 179.8° | 90.3° |
| C06 | C07 | C02 | N03 | 0.2° | 0.5° |
| C07 | C06 | C05 | H5 | 180.0° | 179.8° |
| C07 | C06 | C05 | C04 | 0.2° | 0.1° |
| C07 | C06 | C05 | H4 | 179.8° | 179.8° |
| C06 | C07 | C08 | H7 | 116.0° | 145.2° |
| C06 | C07 | C08 | H8 | 124.5° | 25.2° |
| C02 | N03 | C04 | C05 | 0.3° | 0.1° |
| C02 | N03 | C04 | H3 | 179.7° | 180.0° |
| N03 | C02 | O01 | H15 | 0.0° | 89.9° |
| C06 | C05 | C04 | N03 | 0.2° | 0.1° |
| C06 | C05 | C04 | H4 | 180.0° | 179.9° |
| C06 | C05 | C04 | H3 | 179.8° | 179.9° |
| N03 | C04 | C05 | H3 | 180.0° | 179.9° |
| N03 | C04 | C05 | H4 | 179.8° | 180.0° |
| C04 | C05 | C06 | H5 | 179.9° | 180.0° |
| H1 | C10 | C11 | H9 | 0.0° | 0.1° |
| H2 | C17 | C16 | H11 | 0.3° | 0.0° |
| H3 | C04 | C05 | H4 | 0.2° | 0.1° |
| H4 | C05 | C06 | H5 | 0.2° | 0.1° |
