6PQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C04 | sing | 1.51Å | 1.51Å | |
| C04 | N03 | sing | 1.31Å | 1.37Å | Aromatic |
| C04 | C01 | doub | 1.35Å | 1.42Å | Aromatic |
| N06 | N08 | sing | 1.40Å | 1.30Å | Aromatic |
| N06 | C02 | sing | 1.36Å | 1.33Å | Aromatic |
| N03 | C09 | doub | 1.29Å | 1.35Å | Aromatic |
| N08 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| C01 | C02 | sing | 1.47Å | 1.50Å | |
| C01 | S05 | sing | 1.76Å | 1.70Å | Aromatic |
| C02 | C07 | doub | 1.38Å | 1.42Å | Aromatic |
| C09 | C19 | sing | 1.51Å | 1.51Å | |
| C09 | S05 | sing | 1.71Å | 1.70Å | Aromatic |
| C10 | C07 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | O20 | sing | 1.36Å | 1.40Å | |
| O20 | C21 | sing | 1.43Å | 1.40Å | |
| C07 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| N06 | H14 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C04 | N03 | 122.2° | 122.9° |
| C14 | C04 | C01 | 123.5° | 122.9° |
| C04 | C14 | H15 | 109.5° | 109.5° |
| C04 | C14 | H16 | 109.5° | 109.5° |
| C04 | C14 | H17 | 109.5° | 109.5° |
| N03 | C04 | C01 | 114.3° | 114.2° |
| C04 | N03 | C09 | 115.2° | 117.3° |
| C04 | C01 | C02 | 129.5° | 126.1° |
| C04 | C01 | S05 | 105.7° | 107.8° |
| N08 | N06 | C02 | 109.1° | 107.8° |
| N06 | N08 | C10 | 111.4° | 108.8° |
| N08 | N06 | H14 | 125.5° | 126.1° |
| N06 | C02 | C01 | 126.8° | 126.4° |
| N06 | C02 | C07 | 108.6° | 107.1° |
| C02 | N06 | H14 | 125.5° | 126.1° |
| N03 | C09 | C19 | 124.6° | 124.8° |
| N03 | C09 | S05 | 108.4° | 110.4° |
| N08 | C10 | C07 | 107.5° | 108.7° |
| N08 | C10 | C11 | 127.7° | 125.7° |
| C02 | C01 | S05 | 124.8° | 126.1° |
| C01 | C02 | C07 | 124.6° | 126.5° |
| C01 | S05 | C09 | 96.4° | 90.3° |
| C02 | C07 | C10 | 103.5° | 107.7° |
| C02 | C07 | H1 | 128.3° | 126.2° |
| C19 | C09 | S05 | 127.0° | 124.8° |
| C09 | C19 | H8 | 109.5° | 109.5° |
| C09 | C19 | H9 | 109.5° | 109.5° |
| C09 | C19 | H10 | 109.5° | 109.5° |
| C07 | C10 | C11 | 124.7° | 125.7° |
| C10 | C07 | H1 | 128.3° | 126.2° |
| C10 | C11 | C12 | 107.0° | 109.5° |
| C10 | C11 | H2 | 110.1° | 109.5° |
| C10 | C11 | H3 | 110.1° | 109.5° |
| C11 | C12 | C16 | 117.8° | 120.0° |
| C11 | C12 | C15 | 121.4° | 120.0° |
| C12 | C11 | H2 | 110.1° | 109.4° |
| C12 | C11 | H3 | 110.1° | 109.4° |
| C16 | C12 | C15 | 120.7° | 120.1° |
| C12 | C16 | C17 | 119.2° | 120.1° |
| C12 | C16 | H5 | 120.4° | 120.0° |
| C12 | C15 | C18 | 119.8° | 120.1° |
| C12 | C15 | H4 | 120.1° | 120.0° |
| C16 | C17 | C13 | 120.5° | 119.9° |
| C17 | C16 | H5 | 120.4° | 119.9° |
| C16 | C17 | H6 | 119.8° | 120.1° |
| C15 | C18 | C13 | 119.2° | 119.9° |
| C18 | C15 | H4 | 120.1° | 120.0° |
| C15 | C18 | H7 | 120.4° | 120.0° |
| C17 | C13 | C18 | 120.6° | 119.9° |
| C17 | C13 | O20 | 118.4° | 120.1° |
| C13 | C17 | H6 | 119.7° | 120.0° |
| C18 | C13 | O20 | 121.1° | 120.0° |
| C13 | C18 | H7 | 120.4° | 120.1° |
| C13 | O20 | C21 | 115.4° | 117.0° |
| O20 | C21 | H11 | 109.5° | 109.4° |
| O20 | C21 | H12 | 109.5° | 109.5° |
| O20 | C21 | H13 | 109.5° | 109.4° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H8 | C19 | H9 | 109.5° | 109.5° |
| H8 | C19 | H10 | 109.4° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H13 | 109.5° | 109.5° |
| H12 | C21 | H13 | 109.4° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.4° |
| H15 | C14 | H17 | 109.4° | 109.5° |
| H16 | C14 | H17 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C04 | N03 | C01 | 179.8° | 180.0° |
| C14 | C04 | N03 | C09 | 179.6° | 179.9° |
| C14 | C04 | C01 | C02 | 0.3° | 0.0° |
| C14 | C04 | C01 | S05 | 179.8° | 179.8° |
| C04 | C14 | H15 | H16 | 120.0° | 120.0° |
| C04 | C14 | H15 | H17 | 120.0° | 120.1° |
| C04 | C14 | H16 | H17 | 120.0° | 120.0° |
| N03 | C04 | C01 | C02 | 179.4° | 180.0° |
| N03 | C04 | C01 | S05 | 0.4° | 0.2° |
| C04 | N03 | C09 | C19 | 179.8° | 180.0° |
| C04 | N03 | C09 | S05 | 0.7° | 0.1° |
| N03 | C04 | C14 | H15 | 0.0° | 90.0° |
| N03 | C04 | C14 | H16 | 120.0° | 150.0° |
| N03 | C04 | C14 | H17 | 120.0° | 30.0° |
| C04 | C01 | C02 | N06 | 40.3° | 35.1° |
| C01 | C04 | N03 | C09 | 0.2° | 0.1° |
| C04 | C01 | C02 | S05 | 179.8° | 179.8° |
| C04 | C01 | C02 | C07 | 142.3° | 145.3° |
| C04 | C01 | S05 | C09 | 0.7° | 0.2° |
| C01 | C04 | C14 | H15 | 179.8° | 90.0° |
| C01 | C04 | C14 | H16 | 59.8° | 29.9° |
| C01 | C04 | C14 | H17 | 60.2° | 149.9° |
| N08 | N06 | C02 | H14 | 180.0° | 179.5° |
| N08 | N06 | C02 | C01 | 178.7° | 179.9° |
| N08 | N06 | C02 | C07 | 1.0° | 0.5° |
| N06 | N08 | C10 | C07 | 0.0° | 0.3° |
| N06 | N08 | C10 | C11 | 179.9° | 179.7° |
| C02 | N06 | N08 | C10 | 0.6° | 0.5° |
| N06 | C02 | C01 | C07 | 177.4° | 179.6° |
| N06 | C02 | C01 | S05 | 139.5° | 144.6° |
| N06 | C02 | C07 | C10 | 1.0° | 0.3° |
| N06 | C02 | C07 | H1 | 179.0° | 179.7° |
| N03 | C09 | S05 | C01 | 0.8° | 0.2° |
| N03 | C09 | C19 | S05 | 179.4° | 179.9° |
| N03 | C09 | C19 | H8 | 0.0° | 90.0° |
| N03 | C09 | C19 | H9 | 120.0° | 150.0° |
| N03 | C09 | C19 | H10 | 120.0° | 30.0° |
| N08 | C10 | C07 | C02 | 0.6° | 0.0° |
| N08 | C10 | C07 | C11 | 179.9° | 180.0° |
| N08 | C10 | C11 | C12 | 142.6° | 55.0° |
| N08 | C10 | C07 | H1 | 179.4° | 180.0° |
| N08 | C10 | C11 | H2 | 97.8° | 65.0° |
| N08 | C10 | C11 | H3 | 23.0° | 175.0° |
| C10 | N08 | N06 | H14 | 179.4° | 180.0° |
| C02 | C01 | S05 | C09 | 179.2° | 180.0° |
| C01 | C02 | C07 | C10 | 178.8° | 180.0° |
| C01 | C02 | C07 | H1 | 1.3° | 0.0° |
| C01 | C02 | N06 | H14 | 1.3° | 0.3° |
| S05 | C01 | C02 | C07 | 37.9° | 35.0° |
| C01 | S05 | C09 | C19 | 179.7° | 179.9° |
| C02 | C07 | C10 | H1 | 180.0° | 180.0° |
| C02 | C07 | C10 | C11 | 179.3° | 180.0° |
| C07 | C02 | N06 | H14 | 179.0° | 180.0° |
| C09 | C19 | H8 | H9 | 120.0° | 120.0° |
| C09 | C19 | H8 | H10 | 120.0° | 120.0° |
| C09 | C19 | H9 | H10 | 120.0° | 120.0° |
| S05 | C09 | C19 | H8 | 179.4° | 89.9° |
| S05 | C09 | C19 | H9 | 59.4° | 30.1° |
| S05 | C09 | C19 | H10 | 60.6° | 150.1° |
| C07 | C10 | C11 | C12 | 37.4° | 125.0° |
| C07 | C10 | C11 | H2 | 82.2° | 115.0° |
| C07 | C10 | C11 | H3 | 157.1° | 5.0° |
| C10 | C11 | C12 | H2 | 119.6° | 120.0° |
| C10 | C11 | C12 | H3 | 119.6° | 120.0° |
| C10 | C11 | C12 | C16 | 77.2° | 90.0° |
| C10 | C11 | C12 | C15 | 102.5° | 89.7° |
| C11 | C10 | C07 | H1 | 0.6° | 0.0° |
| C10 | C11 | H2 | H3 | 121.1° | 120.0° |
| C11 | C12 | C16 | C15 | 179.7° | 179.8° |
| C11 | C12 | C16 | C17 | 179.9° | 180.0° |
| C11 | C12 | C15 | C18 | 179.9° | 179.9° |
| C12 | C11 | H2 | H3 | 121.1° | 119.9° |
| C11 | C12 | C15 | H4 | 0.1° | 0.0° |
| C11 | C12 | C16 | H5 | 0.0° | 0.0° |
| C12 | C16 | C17 | H5 | 180.0° | 180.0° |
| C16 | C12 | C15 | C18 | 0.2° | 0.2° |
| C12 | C16 | C17 | C13 | 0.2° | 0.0° |
| C16 | C12 | C11 | H2 | 163.1° | 30.0° |
| C16 | C12 | C11 | H3 | 42.4° | 149.9° |
| C16 | C12 | C15 | H4 | 179.8° | 179.7° |
| C12 | C16 | C17 | H6 | 179.8° | 180.0° |
| C15 | C12 | C16 | C17 | 0.2° | 0.2° |
| C12 | C15 | C18 | H4 | 180.0° | 179.9° |
| C12 | C15 | C18 | C13 | 0.3° | 0.1° |
| C15 | C12 | C11 | H2 | 17.1° | 150.2° |
| C15 | C12 | C11 | H3 | 137.9° | 30.3° |
| C15 | C12 | C16 | H5 | 179.8° | 179.8° |
| C12 | C15 | C18 | H7 | 179.7° | 179.9° |
| C16 | C17 | C13 | H6 | 180.0° | 180.0° |
| C16 | C17 | C13 | C18 | 0.7° | 0.2° |
| C16 | C17 | C13 | O20 | 179.6° | 180.0° |
| C15 | C18 | C13 | C17 | 0.7° | 0.3° |
| C15 | C18 | C13 | H7 | 180.0° | 180.0° |
| C15 | C18 | C13 | O20 | 179.6° | 180.0° |
| C17 | C13 | C18 | O20 | 178.9° | 179.7° |
| C17 | C13 | O20 | C21 | 132.0° | 179.9° |
| C13 | C17 | C16 | H5 | 179.8° | 180.0° |
| C17 | C13 | C18 | H7 | 179.3° | 179.7° |
| C18 | C13 | O20 | C21 | 49.2° | 0.3° |
| C13 | C18 | C15 | H4 | 179.7° | 180.0° |
| C18 | C13 | C17 | H6 | 179.3° | 179.7° |
| O20 | C13 | C17 | H6 | 0.4° | 0.0° |
| O20 | C13 | C18 | H7 | 0.4° | 0.0° |
| C13 | O20 | C21 | H11 | 180.0° | 60.1° |
| C13 | O20 | C21 | H12 | 60.0° | 180.0° |
| C13 | O20 | C21 | H13 | 60.0° | 60.0° |
| O20 | C21 | H11 | H12 | 120.0° | 119.9° |
| O20 | C21 | H11 | H13 | 120.0° | 120.0° |
| O20 | C21 | H12 | H13 | 120.0° | 120.0° |
| H4 | C15 | C18 | H7 | 0.3° | 0.0° |
| H5 | C16 | C17 | H6 | 0.2° | 0.0° |
| H8 | C19 | H9 | H10 | 120.0° | 120.0° |
| H11 | C21 | H12 | H13 | 120.0° | 120.1° |
| H15 | C14 | H16 | H17 | 120.0° | 119.9° |
