6RS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | N03 | sing | 1.46Å | 1.39Å | |
| C02 | C11 | sing | 1.51Å | 1.54Å | |
| C12 | C11 | doub | 1.38Å | 1.47Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | O19 | sing | 1.43Å | 1.41Å | |
| C18 | C17 | sing | 1.52Å | 1.52Å | |
| O19 | C13 | sing | 1.36Å | 1.45Å | |
| N03 | C04 | sing | 1.40Å | 1.46Å | |
| C11 | C21 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | C04 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.43Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.46Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.55Å | |
| C05 | N07 | doub | 1.32Å | 1.33Å | Aromatic |
| C08 | N07 | sing | 1.32Å | 1.31Å | Aromatic |
| C17 | C16 | sing | 1.52Å | 1.51Å | |
| C21 | C20 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | O15 | sing | 1.36Å | 1.46Å | |
| C16 | O15 | sing | 1.43Å | 1.41Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| N03 | H10 | sing | 0.97Å | 1.00Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.08Å | 1.08Å | |
| C09 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 109.2° | 109.5° |
| C01 | C02 | C11 | 109.1° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.4° |
| C02 | C01 | H7 | 109.5° | 109.4° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C01 | C02 | H9 | 108.9° | 109.5° |
| N03 | C02 | C11 | 109.7° | 109.5° |
| C02 | N03 | C04 | 120.1° | 120.0° |
| N03 | C02 | H9 | 110.9° | 109.5° |
| C02 | N03 | H10 | 106.8° | 120.0° |
| C02 | C11 | C12 | 120.9° | 119.9° |
| C02 | C11 | C21 | 119.9° | 119.9° |
| C11 | C02 | H9 | 108.9° | 109.4° |
| C11 | C12 | C13 | 120.7° | 119.7° |
| C12 | C11 | C21 | 119.2° | 120.3° |
| C11 | C12 | H17 | 119.6° | 120.2° |
| C12 | C13 | O19 | 118.5° | 120.3° |
| C12 | C13 | C14 | 120.0° | 120.1° |
| C13 | C12 | H17 | 119.6° | 120.1° |
| O19 | C18 | C17 | 111.8° | 110.8° |
| C18 | O19 | C13 | 114.5° | 115.9° |
| O19 | C18 | H4 | 108.9° | 109.2° |
| O19 | C18 | H5 | 108.9° | 109.2° |
| C18 | C17 | C16 | 110.2° | 112.3° |
| C18 | C17 | H1 | 109.3° | 108.9° |
| C18 | C17 | H2 | 109.3° | 108.8° |
| C17 | C18 | H4 | 108.9° | 109.2° |
| C17 | C18 | H5 | 108.9° | 109.2° |
| O19 | C13 | C14 | 121.4° | 119.6° |
| N03 | C04 | C10 | 121.1° | 120.4° |
| N03 | C04 | C05 | 121.5° | 120.5° |
| C04 | N03 | H10 | 106.8° | 120.0° |
| C11 | C21 | C20 | 120.4° | 120.2° |
| C11 | C21 | H20 | 119.9° | 119.9° |
| C04 | C10 | C09 | 118.4° | 118.3° |
| C10 | C04 | C05 | 117.5° | 119.0° |
| C04 | C10 | H16 | 120.8° | 120.9° |
| C10 | C09 | C08 | 119.6° | 119.2° |
| C10 | C09 | H15 | 120.2° | 120.4° |
| C09 | C10 | H16 | 120.8° | 120.8° |
| C04 | C05 | C06 | 118.6° | 119.6° |
| C04 | C05 | N07 | 122.8° | 120.7° |
| C13 | C14 | C20 | 119.2° | 120.1° |
| C13 | C14 | O15 | 123.2° | 119.6° |
| C09 | C08 | N07 | 120.5° | 120.9° |
| C09 | C08 | H14 | 119.7° | 119.5° |
| C08 | C09 | H15 | 120.2° | 120.4° |
| C06 | C05 | N07 | 118.6° | 119.7° |
| C05 | C06 | H11 | 109.5° | 109.5° |
| C05 | C06 | H12 | 109.5° | 109.4° |
| C05 | C06 | H13 | 109.5° | 109.4° |
| C05 | N07 | C08 | 121.2° | 121.8° |
| N07 | C08 | H14 | 119.7° | 119.6° |
| C17 | C16 | O15 | 112.3° | 110.8° |
| C16 | C17 | H1 | 109.3° | 108.9° |
| C16 | C17 | H2 | 109.3° | 108.9° |
| C17 | C16 | H18 | 108.8° | 109.3° |
| C17 | C16 | H19 | 108.8° | 109.2° |
| C21 | C20 | C14 | 120.5° | 119.7° |
| C21 | C20 | H3 | 119.8° | 120.2° |
| C20 | C21 | H20 | 119.8° | 119.9° |
| C20 | C14 | O15 | 117.6° | 120.3° |
| C14 | C20 | H3 | 119.7° | 120.1° |
| C14 | O15 | C16 | 116.8° | 115.9° |
| O15 | C16 | H18 | 108.8° | 109.2° |
| O15 | C16 | H19 | 108.8° | 109.2° |
| H1 | C17 | H2 | 109.5° | 108.9° |
| H4 | C18 | H5 | 109.4° | 109.2° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.4° | 109.5° |
| H11 | C06 | H12 | 109.4° | 109.5° |
| H11 | C06 | H13 | 109.5° | 109.5° |
| H12 | C06 | H13 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | C11 | 119.5° | 120.0° |
| C01 | C02 | N03 | H9 | 120.1° | 120.0° |
| C01 | C02 | C11 | H9 | 118.8° | 120.0° |
| C01 | C02 | C11 | C12 | 86.5° | 100.0° |
| C01 | C02 | N03 | C04 | 147.6° | 85.0° |
| C01 | C02 | C11 | C21 | 93.6° | 80.1° |
| C02 | C01 | H6 | H7 | 120.0° | 119.9° |
| C02 | C01 | H6 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C01 | C02 | N03 | H10 | 90.9° | 95.0° |
| N03 | C02 | C11 | H9 | 121.6° | 120.0° |
| N03 | C02 | C11 | C12 | 153.8° | 140.0° |
| C02 | N03 | C04 | H10 | 121.5° | 180.0° |
| N03 | C02 | C11 | C21 | 26.0° | 40.0° |
| C02 | N03 | C04 | C10 | 24.0° | 0.3° |
| C02 | N03 | C04 | C05 | 155.4° | 180.0° |
| N03 | C02 | C01 | H6 | 180.0° | 60.0° |
| N03 | C02 | C01 | H7 | 60.0° | 60.0° |
| N03 | C02 | C01 | H8 | 60.0° | 180.0° |
| C02 | C11 | C12 | C21 | 179.8° | 180.0° |
| C02 | C11 | C12 | C13 | 179.9° | 180.0° |
| C11 | C02 | N03 | C04 | 92.9° | 155.0° |
| C02 | C11 | C21 | C20 | 179.8° | 180.0° |
| C11 | C02 | C01 | H6 | 60.0° | 180.0° |
| C11 | C02 | C01 | H7 | 179.9° | 60.0° |
| C11 | C02 | C01 | H8 | 60.0° | 60.0° |
| C11 | C02 | N03 | H10 | 28.6° | 25.0° |
| C02 | C11 | C12 | H17 | 0.0° | 0.0° |
| C02 | C11 | C21 | H20 | 0.2° | 0.0° |
| C11 | C12 | C13 | H17 | 180.0° | 180.0° |
| C11 | C12 | C13 | O19 | 179.9° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C11 | C21 | C20 | 0.1° | 0.1° |
| C12 | C11 | C02 | H9 | 32.2° | 20.0° |
| C12 | C11 | C21 | H20 | 179.9° | 180.0° |
| C12 | C13 | O19 | C18 | 112.6° | 111.7° |
| C12 | C13 | O19 | C14 | 179.8° | 179.9° |
| C13 | C12 | C11 | C21 | 0.2° | 0.0° |
| C12 | C13 | C14 | C20 | 0.0° | 0.1° |
| C12 | C13 | C14 | O15 | 179.8° | 180.0° |
| O19 | C18 | C17 | H4 | 120.4° | 120.3° |
| O19 | C18 | C17 | H5 | 120.3° | 120.3° |
| C18 | O19 | C13 | C14 | 67.6° | 68.3° |
| O19 | C18 | C17 | C16 | 10.2° | 64.8° |
| O19 | C18 | C17 | H1 | 130.3° | 174.5° |
| O19 | C18 | C17 | H2 | 109.9° | 55.9° |
| O19 | C18 | H4 | H5 | 118.9° | 119.4° |
| C17 | C18 | O19 | C13 | 70.6° | 84.4° |
| C18 | C17 | C16 | H1 | 120.1° | 120.7° |
| C18 | C17 | C16 | H2 | 120.1° | 120.6° |
| C18 | C17 | C16 | O15 | 87.7° | 64.8° |
| C18 | C17 | H1 | H2 | 119.6° | 118.6° |
| C17 | C18 | H4 | H5 | 119.0° | 119.4° |
| C18 | C17 | C16 | H18 | 32.7° | 55.6° |
| C18 | C17 | C16 | H19 | 151.8° | 174.9° |
| O19 | C13 | C14 | C20 | 179.8° | 180.0° |
| O19 | C13 | C14 | O15 | 0.0° | 0.0° |
| C13 | O19 | C18 | H4 | 169.0° | 155.3° |
| C13 | O19 | C18 | H5 | 49.7° | 35.9° |
| O19 | C13 | C12 | H17 | 0.1° | 0.0° |
| N03 | C04 | C10 | C05 | 179.5° | 179.7° |
| N03 | C04 | C10 | C09 | 179.7° | 179.8° |
| N03 | C04 | C05 | C06 | 0.7° | 0.0° |
| N03 | C04 | C05 | N07 | 179.7° | 179.9° |
| C04 | N03 | C02 | H9 | 27.5° | 35.0° |
| N03 | C04 | C10 | H16 | 0.3° | 0.0° |
| C11 | C21 | C20 | H20 | 180.0° | 180.0° |
| C11 | C21 | C20 | C14 | 0.3° | 0.0° |
| C11 | C21 | C20 | H3 | 179.7° | 180.0° |
| C21 | C11 | C02 | H9 | 147.6° | 160.0° |
| C21 | C11 | C12 | H17 | 179.8° | 180.0° |
| C04 | C10 | C09 | H16 | 180.0° | 179.9° |
| C04 | C10 | C09 | C08 | 0.7° | 0.5° |
| C10 | C04 | C05 | C06 | 179.8° | 179.7° |
| C10 | C04 | C05 | N07 | 0.9° | 0.2° |
| C10 | C04 | N03 | H10 | 97.5° | 179.7° |
| C04 | C10 | C09 | H15 | 179.2° | 179.7° |
| C09 | C10 | C04 | C05 | 0.8° | 0.4° |
| C10 | C09 | C08 | H15 | 180.0° | 179.8° |
| C10 | C09 | C08 | N07 | 0.7° | 0.3° |
| C10 | C09 | C08 | H14 | 179.3° | 179.8° |
| C04 | C05 | C06 | N07 | 179.0° | 180.0° |
| C04 | C05 | N07 | C08 | 0.8° | 0.0° |
| C05 | C04 | N03 | H10 | 83.1° | 0.0° |
| C04 | C05 | C06 | H11 | 179.0° | 90.0° |
| C04 | C05 | C06 | H12 | 59.0° | 150.0° |
| C04 | C05 | C06 | H13 | 61.0° | 30.0° |
| C05 | C04 | C10 | H16 | 179.1° | 179.7° |
| C13 | C14 | C20 | C21 | 0.3° | 0.0° |
| C13 | C14 | C20 | O15 | 179.9° | 180.0° |
| C13 | C14 | O15 | C16 | 2.2° | 68.2° |
| C13 | C14 | C20 | H3 | 179.7° | 179.9° |
| C14 | C13 | C12 | H17 | 179.8° | 179.9° |
| C09 | C08 | N07 | C05 | 0.7° | 0.0° |
| C09 | C08 | N07 | H14 | 180.0° | 179.9° |
| C08 | C09 | C10 | H16 | 179.2° | 179.7° |
| C06 | C05 | N07 | C08 | 179.7° | 180.0° |
| C05 | C06 | H11 | H12 | 120.0° | 120.0° |
| C05 | C06 | H11 | H13 | 120.0° | 120.0° |
| C05 | C06 | H12 | H13 | 120.0° | 119.9° |
| N07 | C05 | C06 | H11 | 0.0° | 90.0° |
| N07 | C05 | C06 | H12 | 120.0° | 30.0° |
| N07 | C05 | C06 | H13 | 120.0° | 150.0° |
| C05 | N07 | C08 | H14 | 179.3° | 180.0° |
| N07 | C08 | C09 | H15 | 179.3° | 179.9° |
| C17 | C16 | O15 | C14 | 63.8° | 84.4° |
| C17 | C16 | O15 | H18 | 120.4° | 120.4° |
| C17 | C16 | O15 | H19 | 120.4° | 120.3° |
| C16 | C17 | H1 | H2 | 119.7° | 118.6° |
| C16 | C17 | C18 | H4 | 110.2° | 174.9° |
| C16 | C17 | C18 | H5 | 130.5° | 55.5° |
| C17 | C16 | H18 | H19 | 118.7° | 119.4° |
| C21 | C20 | C14 | H3 | 180.0° | 179.9° |
| C21 | C20 | C14 | O15 | 179.9° | 180.0° |
| C20 | C14 | O15 | C16 | 178.0° | 111.8° |
| C14 | C20 | C21 | H20 | 179.7° | 180.0° |
| O15 | C14 | C20 | H3 | 0.2° | 0.1° |
| C14 | O15 | C16 | H18 | 56.7° | 36.0° |
| C14 | O15 | C16 | H19 | 175.8° | 155.3° |
| O15 | C16 | C17 | H1 | 152.2° | 174.4° |
| O15 | C16 | C17 | H2 | 32.3° | 55.8° |
| O15 | C16 | H18 | H19 | 118.7° | 119.3° |
| H1 | C17 | C18 | H4 | 9.9° | 54.2° |
| H1 | C17 | C18 | H5 | 109.4° | 65.2° |
| H1 | C17 | C16 | H18 | 87.4° | 65.2° |
| H1 | C17 | C16 | H19 | 31.7° | 54.1° |
| H2 | C17 | C18 | H4 | 129.7° | 64.4° |
| H2 | C17 | C18 | H5 | 10.4° | 176.2° |
| H2 | C17 | C16 | H18 | 152.8° | 176.2° |
| H2 | C17 | C16 | H19 | 88.1° | 64.5° |
| H3 | C20 | C21 | H20 | 0.3° | 0.1° |
| H6 | C01 | H7 | H8 | 120.0° | 120.1° |
| H6 | C01 | C02 | H9 | 58.7° | 60.0° |
| H7 | C01 | C02 | H9 | 61.4° | 180.0° |
| H8 | C01 | C02 | H9 | 178.7° | 60.0° |
| H9 | C02 | N03 | H10 | 149.0° | 145.0° |
| H11 | C06 | H12 | H13 | 120.0° | 120.1° |
| H14 | C08 | C09 | H15 | 0.7° | 0.0° |
| H15 | C09 | C10 | H16 | 0.8° | 0.1° |
