Q0E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.38Å | 1.38Å | |
| N03 | C02 | doub | 1.33Å | 1.32Å | Aromatic |
| N03 | C04 | sing | 1.32Å | 1.33Å | Aromatic |
| C02 | C07 | sing | 1.41Å | 1.44Å | Aromatic |
| C04 | N05 | doub | 1.32Å | 1.34Å | Aromatic |
| C07 | C08 | sing | 1.43Å | 1.53Å | |
| C07 | C06 | doub | 1.41Å | 1.41Å | Aromatic |
| N05 | C06 | sing | 1.33Å | 1.33Å | Aromatic |
| C08 | N09 | trip | 1.14Å | 1.14Å | |
| C06 | C10 | sing | 1.48Å | 1.57Å | |
| C10 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | N13 | doub | 1.31Å | 1.35Å | Aromatic |
| C11 | N12 | sing | 1.35Å | 1.33Å | Aromatic |
| N13 | N12 | sing | 1.40Å | 1.35Å | Aromatic |
| N12 | C15 | sing | 1.47Å | 1.44Å | |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | N18 | doub | 1.32Å | 1.32Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| N18 | C17 | sing | 1.32Å | 1.32Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| N01 | H6 | sing | 0.97Å | 1.00Å | |
| N01 | H7 | sing | 0.97Å | 1.00Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 121.0° | 120.6° |
| N01 | C02 | C07 | 120.0° | 120.5° |
| C02 | N01 | H6 | 109.5° | 120.0° |
| C02 | N01 | H7 | 109.5° | 120.0° |
| C02 | N03 | C04 | 121.3° | 121.1° |
| N03 | C02 | C07 | 119.0° | 118.9° |
| N03 | C04 | N05 | 121.5° | 122.4° |
| N03 | C04 | H8 | 119.3° | 118.7° |
| C02 | C07 | C08 | 119.2° | 121.1° |
| C02 | C07 | C06 | 117.8° | 117.9° |
| C04 | N05 | C06 | 122.1° | 121.1° |
| N05 | C04 | H8 | 119.2° | 118.8° |
| C08 | C07 | C06 | 123.0° | 121.0° |
| C07 | C08 | N09 | 179.1° | 180.0° |
| C07 | C06 | N05 | 118.3° | 118.7° |
| C07 | C06 | C10 | 123.0° | 120.7° |
| N05 | C06 | C10 | 118.8° | 120.6° |
| C06 | C10 | C14 | 123.7° | 126.4° |
| C06 | C10 | C11 | 128.6° | 126.4° |
| C14 | C10 | C11 | 107.7° | 107.2° |
| C10 | C14 | N13 | 107.2° | 108.1° |
| C10 | C14 | H10 | 126.4° | 125.9° |
| C10 | C11 | N12 | 106.5° | 107.5° |
| C10 | C11 | H9 | 126.7° | 126.3° |
| C14 | N13 | N12 | 107.6° | 108.8° |
| N13 | C14 | H10 | 126.4° | 126.0° |
| C11 | N12 | N13 | 110.9° | 108.4° |
| C11 | N12 | C15 | 125.2° | 125.8° |
| N12 | C11 | H9 | 126.7° | 126.3° |
| N13 | N12 | C15 | 123.9° | 125.8° |
| N12 | C15 | C16 | 105.4° | 109.5° |
| N12 | C15 | H1 | 110.5° | 109.4° |
| N12 | C15 | H2 | 110.5° | 109.5° |
| C20 | C21 | C16 | 118.9° | 118.4° |
| C21 | C20 | C19 | 119.0° | 119.2° |
| C21 | C20 | H4 | 120.5° | 120.4° |
| C20 | C21 | H5 | 120.6° | 120.8° |
| C21 | C16 | C15 | 119.8° | 120.4° |
| C21 | C16 | C17 | 118.0° | 119.2° |
| C16 | C21 | H5 | 120.6° | 120.8° |
| C20 | C19 | N18 | 120.4° | 120.7° |
| C19 | C20 | H4 | 120.5° | 120.4° |
| C20 | C19 | H11 | 119.8° | 119.6° |
| C19 | N18 | C17 | 122.6° | 121.7° |
| N18 | C19 | H11 | 119.8° | 119.6° |
| C15 | C16 | C17 | 122.2° | 120.4° |
| C16 | C15 | H1 | 110.5° | 109.5° |
| C16 | C15 | H2 | 110.5° | 109.5° |
| C16 | C17 | N18 | 121.1° | 120.8° |
| C16 | C17 | H3 | 119.5° | 119.7° |
| N18 | C17 | H3 | 119.4° | 119.6° |
| H1 | C15 | H2 | 109.4° | 109.5° |
| H6 | N01 | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | C07 | 179.2° | 179.8° |
| N01 | C02 | N03 | C04 | 179.2° | 180.0° |
| N01 | C02 | C07 | C08 | 0.9° | 0.0° |
| N01 | C02 | C07 | C06 | 179.9° | 179.7° |
| C02 | N01 | H6 | H7 | 120.0° | 180.0° |
| C02 | N03 | C04 | N05 | 0.2° | 0.0° |
| N03 | C02 | C07 | C08 | 179.8° | 179.7° |
| N03 | C02 | C07 | C06 | 0.7° | 0.5° |
| N03 | C02 | N01 | H6 | 0.0° | 179.7° |
| N03 | C02 | N01 | H7 | 120.0° | 0.2° |
| C02 | N03 | C04 | H8 | 179.8° | 180.0° |
| C04 | N03 | C02 | C07 | 0.0° | 0.2° |
| N03 | C04 | N05 | H8 | 180.0° | 180.0° |
| N03 | C04 | N05 | C06 | 0.4° | 0.0° |
| C02 | C07 | C08 | C06 | 179.1° | 179.7° |
| C02 | C07 | C06 | N05 | 1.3° | 0.6° |
| C02 | C07 | C08 | N09 | 5.0° | 17.7° |
| C02 | C07 | C06 | C10 | 179.8° | 179.7° |
| C07 | C02 | N01 | H6 | 179.2° | 0.1° |
| C07 | C02 | N01 | H7 | 59.2° | 180.0° |
| C04 | N05 | C06 | C07 | 1.2° | 0.3° |
| C04 | N05 | C06 | C10 | 179.8° | 180.0° |
| C08 | C07 | C06 | N05 | 179.6° | 179.7° |
| C08 | C07 | C06 | C10 | 0.7° | 0.0° |
| C07 | C06 | N05 | C10 | 179.0° | 179.7° |
| C06 | C07 | C08 | N09 | 175.9° | 162.0° |
| C07 | C06 | C10 | C14 | 161.4° | 34.7° |
| C07 | C06 | C10 | C11 | 19.3° | 145.5° |
| N05 | C06 | C10 | C14 | 17.5° | 145.0° |
| N05 | C06 | C10 | C11 | 161.7° | 34.8° |
| C06 | N05 | C04 | H8 | 179.6° | 180.0° |
| C06 | C10 | C14 | C11 | 179.4° | 179.8° |
| C06 | C10 | C14 | N13 | 179.4° | 179.8° |
| C06 | C10 | C11 | N12 | 179.9° | 179.8° |
| C06 | C10 | C11 | H9 | 0.1° | 0.2° |
| C06 | C10 | C14 | H10 | 0.7° | 0.2° |
| C10 | C14 | N13 | H10 | 180.0° | 180.0° |
| C14 | C10 | C11 | N12 | 0.8° | 0.0° |
| C10 | C14 | N13 | N12 | 1.3° | 0.0° |
| C14 | C10 | C11 | H9 | 179.2° | 180.0° |
| C11 | C10 | C14 | N13 | 1.2° | 0.0° |
| C10 | C11 | N12 | H9 | 180.0° | 180.0° |
| C10 | C11 | N12 | N13 | 0.0° | 0.0° |
| C10 | C11 | N12 | C15 | 178.6° | 180.0° |
| C11 | C10 | C14 | H10 | 178.7° | 180.0° |
| C14 | N13 | N12 | C11 | 0.8° | 0.0° |
| C14 | N13 | N12 | C15 | 179.4° | 180.0° |
| C11 | N12 | N13 | C15 | 178.6° | 180.0° |
| C11 | N12 | C15 | C16 | 97.3° | 125.0° |
| C11 | N12 | C15 | H1 | 143.3° | 115.0° |
| C11 | N12 | C15 | H2 | 22.0° | 5.0° |
| N13 | N12 | C15 | C16 | 81.1° | 55.0° |
| N13 | N12 | C15 | H1 | 38.3° | 65.0° |
| N13 | N12 | C15 | H2 | 159.6° | 175.0° |
| N13 | N12 | C11 | H9 | 180.0° | 180.0° |
| N12 | N13 | C14 | H10 | 178.7° | 180.0° |
| N12 | C15 | C16 | C21 | 78.7° | 90.0° |
| N12 | C15 | C16 | H1 | 119.4° | 120.0° |
| N12 | C15 | C16 | H2 | 119.4° | 120.0° |
| N12 | C15 | C16 | C17 | 100.4° | 90.0° |
| N12 | C15 | H1 | H2 | 121.9° | 120.0° |
| C15 | N12 | C11 | H9 | 1.4° | 0.0° |
| C20 | C21 | C16 | H5 | 180.0° | 179.8° |
| C21 | C20 | C19 | H4 | 180.0° | 179.8° |
| C21 | C20 | C19 | N18 | 0.1° | 0.2° |
| C20 | C21 | C16 | C15 | 179.8° | 180.0° |
| C20 | C21 | C16 | C17 | 0.6° | 0.0° |
| C21 | C20 | C19 | H11 | 179.9° | 180.0° |
| C16 | C21 | C20 | C19 | 0.3° | 0.2° |
| C21 | C16 | C15 | C17 | 179.2° | 179.9° |
| C21 | C16 | C17 | N18 | 0.6° | 0.3° |
| C21 | C16 | C15 | H1 | 161.9° | 30.0° |
| C21 | C16 | C15 | H2 | 40.7° | 150.0° |
| C21 | C16 | C17 | H3 | 179.4° | 180.0° |
| C16 | C21 | C20 | H4 | 179.7° | 180.0° |
| C20 | C19 | N18 | H11 | 180.0° | 179.8° |
| C20 | C19 | N18 | C17 | 0.1° | 0.0° |
| C19 | C20 | C21 | H5 | 179.7° | 180.0° |
| C19 | N18 | C17 | C16 | 0.3° | 0.3° |
| C19 | N18 | C17 | H3 | 179.7° | 180.0° |
| N18 | C19 | C20 | H4 | 179.9° | 180.0° |
| C15 | C16 | C17 | N18 | 179.8° | 179.7° |
| C16 | C15 | H1 | H2 | 121.9° | 120.0° |
| C15 | C16 | C17 | H3 | 0.2° | 0.1° |
| C15 | C16 | C21 | H5 | 0.2° | 0.2° |
| C16 | C17 | N18 | H3 | 180.0° | 179.7° |
| C17 | C16 | C15 | H1 | 18.9° | 150.1° |
| C17 | C16 | C15 | H2 | 140.2° | 30.0° |
| C17 | C16 | C21 | H5 | 179.4° | 179.8° |
| C17 | N18 | C19 | H11 | 179.9° | 179.7° |
| H4 | C20 | C21 | H5 | 0.4° | 0.2° |
| H4 | C20 | C19 | H11 | 0.1° | 0.2° |
