R50
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C04 | sing | 1.53Å | 1.55Å | |
| C03 | N02 | sing | 1.47Å | 1.48Å | |
| C04 | C05 | sing | 1.51Å | 1.54Å | |
| C01 | N02 | sing | 1.47Å | 1.46Å | |
| N02 | C26 | sing | 1.47Å | 1.46Å | |
| C05 | C06 | doub | 1.38Å | 1.43Å | Aromatic |
| C05 | C23 | sing | 1.38Å | 1.36Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | C23 | sing | 1.51Å | 1.54Å | |
| C23 | C24 | doub | 1.39Å | 1.43Å | Aromatic |
| C07 | C08 | sing | 1.48Å | 1.55Å | |
| C07 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C08 | C13 | doub | 1.41Å | 1.44Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.46Å | 1.42Å | Aromatic |
| C14 | C16 | doub | 1.34Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.38Å | Aromatic |
| C09 | N10 | doub | 1.32Å | 1.33Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | N17 | sing | 1.37Å | 1.34Å | Aromatic |
| C12 | N17 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| N10 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| N17 | C18 | sing | 1.35Å | 1.47Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C18 | O22 | doub | 1.21Å | 1.19Å | |
| C19 | C21 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.09Å | 1.10Å | |
| C01 | H15 | sing | 1.09Å | 1.10Å | |
| C03 | H16 | sing | 1.09Å | 1.10Å | |
| C03 | H17 | sing | 1.09Å | 1.10Å | |
| C04 | H18 | sing | 1.09Å | 1.10Å | |
| C04 | H19 | sing | 1.09Å | 1.10Å | |
| C06 | H20 | sing | 1.08Å | 1.08Å | |
| C09 | H21 | sing | 1.08Å | 1.08Å | |
| C11 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C03 | N02 | 112.6° | 108.5° |
| C03 | C04 | C05 | 112.1° | 110.0° |
| C04 | C03 | H16 | 108.6° | 109.6° |
| C04 | C03 | H17 | 108.7° | 109.6° |
| C03 | C04 | H18 | 108.8° | 109.4° |
| C03 | C04 | H19 | 108.8° | 109.4° |
| C03 | N02 | C01 | 108.6° | 111.0° |
| C03 | N02 | C26 | 113.4° | 110.3° |
| N02 | C03 | H16 | 108.7° | 109.6° |
| N02 | C03 | H17 | 108.7° | 109.7° |
| C04 | C05 | C06 | 119.2° | 118.4° |
| C04 | C05 | C23 | 120.4° | 121.7° |
| C05 | C04 | H18 | 108.8° | 109.4° |
| C05 | C04 | H19 | 108.8° | 109.4° |
| C01 | N02 | C26 | 108.1° | 111.0° |
| N02 | C01 | H13 | 109.5° | 109.5° |
| N02 | C01 | H14 | 109.5° | 109.5° |
| N02 | C01 | H15 | 109.5° | 109.5° |
| N02 | C26 | C23 | 115.1° | 110.5° |
| N02 | C26 | H11 | 108.0° | 109.3° |
| N02 | C26 | H12 | 108.0° | 109.2° |
| C06 | C05 | C23 | 120.4° | 120.0° |
| C05 | C06 | C07 | 118.9° | 120.3° |
| C05 | C06 | H20 | 120.5° | 119.9° |
| C05 | C23 | C26 | 122.7° | 121.8° |
| C05 | C23 | C24 | 120.4° | 119.9° |
| C06 | C07 | C08 | 122.5° | 120.3° |
| C06 | C07 | C25 | 120.8° | 119.5° |
| C07 | C06 | H20 | 120.6° | 119.8° |
| C26 | C23 | C24 | 116.9° | 118.3° |
| C23 | C26 | H11 | 108.0° | 109.3° |
| C23 | C26 | H12 | 108.1° | 109.3° |
| C23 | C24 | C25 | 119.4° | 120.6° |
| C23 | C24 | H10 | 120.3° | 119.8° |
| C08 | C07 | C25 | 116.7° | 120.2° |
| C07 | C08 | C13 | 121.5° | 120.8° |
| C07 | C08 | C09 | 118.7° | 120.8° |
| C07 | C25 | C24 | 120.2° | 119.8° |
| C07 | C25 | H25 | 119.9° | 120.1° |
| C15 | C14 | C13 | 127.4° | 126.4° |
| C15 | C14 | C16 | 124.6° | 126.4° |
| C14 | C15 | H1 | 109.5° | 109.5° |
| C14 | C15 | H2 | 109.4° | 109.5° |
| C14 | C15 | H3 | 109.4° | 109.4° |
| C13 | C08 | C09 | 119.8° | 118.4° |
| C08 | C13 | C14 | 136.9° | 135.1° |
| C08 | C13 | C12 | 117.3° | 118.6° |
| C08 | C09 | N10 | 121.0° | 120.9° |
| C08 | C09 | H21 | 119.5° | 119.6° |
| C13 | C14 | C16 | 108.0° | 107.2° |
| C14 | C13 | C12 | 105.8° | 106.3° |
| C14 | C16 | N17 | 107.2° | 109.8° |
| C14 | C16 | H23 | 126.4° | 125.1° |
| C13 | C12 | N17 | 108.5° | 107.0° |
| C13 | C12 | C11 | 119.6° | 118.7° |
| C09 | N10 | C11 | 121.1° | 122.7° |
| N10 | C09 | H21 | 119.5° | 119.5° |
| C25 | C24 | H10 | 120.3° | 119.7° |
| C24 | C25 | H25 | 119.9° | 120.1° |
| C16 | N17 | C12 | 110.5° | 109.7° |
| C16 | N17 | C18 | 125.9° | 125.1° |
| N17 | C16 | H23 | 126.4° | 125.1° |
| N17 | C12 | C11 | 131.9° | 134.3° |
| C12 | N17 | C18 | 123.7° | 125.2° |
| C12 | C11 | N10 | 121.2° | 120.7° |
| C12 | C11 | H22 | 119.4° | 119.7° |
| N10 | C11 | H22 | 119.4° | 119.7° |
| N17 | C18 | C19 | 119.7° | 120.0° |
| N17 | C18 | O22 | 120.7° | 120.0° |
| C19 | C18 | O22 | 119.6° | 120.0° |
| C18 | C19 | C21 | 106.3° | 109.4° |
| C18 | C19 | C20 | 108.3° | 109.4° |
| C18 | C19 | H24 | 110.9° | 109.5° |
| C21 | C19 | C20 | 109.4° | 109.5° |
| C19 | C21 | H7 | 109.5° | 109.4° |
| C19 | C21 | H8 | 109.5° | 109.4° |
| C19 | C21 | H9 | 109.5° | 109.5° |
| C21 | C19 | H24 | 110.9° | 109.5° |
| C19 | C20 | H4 | 109.5° | 109.5° |
| C19 | C20 | H5 | 109.4° | 109.4° |
| C19 | C20 | H6 | 109.5° | 109.4° |
| C20 | C19 | H24 | 111.0° | 109.5° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H1 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H4 | C20 | H5 | 109.4° | 109.5° |
| H4 | C20 | H6 | 109.5° | 109.5° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.4° | 109.5° |
| H7 | C21 | H9 | 109.4° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H11 | C26 | H12 | 109.5° | 109.3° |
| H13 | C01 | H14 | 109.5° | 109.5° |
| H13 | C01 | H15 | 109.4° | 109.4° |
| H14 | C01 | H15 | 109.5° | 109.4° |
| H16 | C03 | H17 | 109.5° | 109.8° |
| H18 | C04 | H19 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C03 | N02 | H16 | 120.4° | 119.7° |
| C04 | C03 | N02 | H17 | 120.5° | 119.7° |
| C03 | C04 | C05 | H18 | 120.4° | 120.2° |
| C03 | C04 | C05 | H19 | 120.4° | 120.1° |
| C04 | C03 | N02 | C01 | 177.5° | 165.2° |
| C04 | C03 | N02 | C26 | 57.3° | 71.4° |
| C03 | C04 | C05 | C06 | 162.9° | 163.2° |
| C03 | C04 | C05 | C23 | 17.3° | 16.9° |
| C04 | C03 | H16 | H17 | 118.6° | 120.5° |
| C03 | C04 | H18 | H19 | 118.8° | 119.7° |
| N02 | C03 | C04 | C05 | 45.0° | 50.4° |
| C03 | N02 | C01 | C26 | 123.4° | 123.0° |
| C03 | N02 | C26 | C23 | 39.3° | 52.5° |
| C03 | N02 | C26 | H11 | 81.5° | 172.8° |
| C03 | N02 | C26 | H12 | 160.2° | 67.7° |
| C03 | N02 | C01 | H13 | 180.0° | 60.0° |
| C03 | N02 | C01 | H14 | 60.0° | 180.0° |
| C03 | N02 | C01 | H15 | 60.0° | 60.0° |
| N02 | C03 | H16 | H17 | 118.6° | 120.5° |
| N02 | C03 | C04 | H18 | 75.4° | 69.7° |
| N02 | C03 | C04 | H19 | 165.4° | 170.5° |
| C04 | C05 | C06 | C23 | 179.8° | 179.9° |
| C04 | C05 | C06 | C07 | 179.7° | 179.5° |
| C04 | C05 | C23 | C26 | 0.5° | 0.3° |
| C04 | C05 | C23 | C24 | 179.9° | 179.7° |
| C05 | C04 | C03 | H16 | 75.5° | 69.2° |
| C05 | C04 | C03 | H17 | 165.5° | 170.2° |
| C05 | C04 | H18 | H19 | 118.8° | 119.8° |
| C04 | C05 | C06 | H20 | 0.3° | 0.2° |
| C01 | N02 | C26 | C23 | 159.8° | 176.0° |
| C01 | N02 | C26 | H11 | 38.9° | 63.8° |
| C01 | N02 | C26 | H12 | 79.4° | 55.7° |
| N02 | C01 | H13 | H14 | 120.0° | 120.0° |
| N02 | C01 | H13 | H15 | 120.0° | 120.0° |
| N02 | C01 | H14 | H15 | 120.0° | 120.0° |
| C01 | N02 | C03 | H16 | 57.0° | 75.1° |
| C01 | N02 | C03 | H17 | 62.1° | 45.5° |
| N02 | C26 | C23 | C05 | 11.0° | 17.4° |
| N02 | C26 | C23 | H11 | 120.8° | 120.3° |
| N02 | C26 | C23 | H12 | 120.8° | 120.2° |
| N02 | C26 | C23 | C24 | 169.6° | 162.6° |
| N02 | C26 | H11 | H12 | 117.4° | 119.5° |
| C26 | N02 | C01 | H13 | 56.6° | 177.1° |
| C26 | N02 | C01 | H14 | 63.4° | 57.0° |
| C26 | N02 | C01 | H15 | 176.6° | 63.0° |
| C26 | N02 | C03 | H16 | 63.1° | 48.3° |
| C26 | N02 | C03 | H17 | 177.8° | 168.9° |
| C05 | C06 | C07 | H20 | 180.0° | 179.7° |
| C06 | C05 | C23 | C26 | 179.7° | 179.7° |
| C06 | C05 | C23 | C24 | 0.3° | 0.2° |
| C05 | C06 | C07 | C08 | 179.6° | 180.0° |
| C05 | C06 | C07 | C25 | 0.6° | 0.5° |
| C06 | C05 | C04 | H18 | 76.7° | 76.6° |
| C06 | C05 | C04 | H19 | 42.5° | 43.1° |
| C23 | C05 | C06 | C07 | 0.1° | 0.4° |
| C05 | C23 | C26 | C24 | 179.4° | 180.0° |
| C05 | C23 | C24 | C25 | 0.2° | 0.1° |
| C05 | C23 | C24 | H10 | 179.8° | 179.9° |
| C05 | C23 | C26 | H11 | 109.8° | 137.7° |
| C05 | C23 | C26 | H12 | 131.9° | 102.8° |
| C23 | C05 | C04 | H18 | 103.1° | 103.3° |
| C23 | C05 | C04 | H19 | 137.7° | 136.9° |
| C23 | C05 | C06 | H20 | 179.9° | 179.8° |
| C06 | C07 | C08 | C25 | 179.0° | 179.5° |
| C06 | C07 | C08 | C13 | 106.7° | 130.0° |
| C06 | C07 | C08 | C09 | 75.2° | 50.0° |
| C06 | C07 | C25 | C24 | 0.8° | 0.4° |
| C06 | C07 | C25 | H25 | 179.2° | 179.5° |
| C26 | C23 | C24 | C25 | 179.6° | 179.8° |
| C26 | C23 | C24 | H10 | 0.4° | 0.1° |
| C23 | C26 | H11 | H12 | 117.4° | 119.5° |
| C23 | C24 | C25 | C07 | 0.4° | 0.2° |
| C23 | C24 | C25 | H10 | 180.0° | 179.7° |
| C24 | C23 | C26 | H11 | 69.6° | 42.4° |
| C24 | C23 | C26 | H12 | 48.8° | 77.1° |
| C23 | C24 | C25 | H25 | 179.6° | 179.7° |
| C07 | C08 | C13 | C09 | 178.0° | 180.0° |
| C07 | C08 | C13 | C14 | 2.3° | 0.3° |
| C07 | C08 | C13 | C12 | 179.2° | 179.9° |
| C07 | C08 | C09 | N10 | 178.9° | 180.0° |
| C08 | C07 | C25 | C24 | 179.8° | 179.9° |
| C08 | C07 | C06 | H20 | 0.4° | 0.3° |
| C07 | C08 | C09 | H21 | 1.1° | 0.0° |
| C08 | C07 | C25 | H25 | 0.2° | 0.1° |
| C25 | C07 | C08 | C13 | 74.3° | 49.4° |
| C25 | C07 | C08 | C09 | 103.7° | 130.6° |
| C07 | C25 | C24 | H25 | 180.0° | 180.0° |
| C07 | C25 | C24 | H10 | 179.6° | 180.0° |
| C25 | C07 | C06 | H20 | 179.4° | 179.7° |
| C15 | C14 | C13 | C08 | 1.0° | 0.4° |
| C15 | C14 | C13 | C16 | 179.9° | 180.0° |
| C15 | C14 | C13 | C12 | 179.6° | 180.0° |
| C15 | C14 | C16 | N17 | 179.7° | 179.7° |
| C14 | C15 | H1 | H2 | 120.0° | 120.0° |
| C14 | C15 | H1 | H3 | 120.0° | 119.9° |
| C14 | C15 | H2 | H3 | 120.0° | 120.0° |
| C15 | C14 | C16 | H23 | 0.3° | 0.0° |
| C08 | C13 | C14 | C12 | 178.6° | 179.7° |
| C08 | C13 | C14 | C16 | 179.0° | 179.7° |
| C13 | C08 | C09 | N10 | 0.9° | 0.0° |
| C08 | C13 | C12 | N17 | 179.2° | 180.0° |
| C08 | C13 | C12 | C11 | 0.8° | 0.1° |
| C13 | C08 | C09 | H21 | 179.1° | 180.0° |
| C09 | C08 | C13 | C14 | 179.7° | 179.7° |
| C09 | C08 | C13 | C12 | 1.2° | 0.1° |
| C08 | C09 | N10 | H21 | 180.0° | 180.0° |
| C08 | C09 | N10 | C11 | 0.1° | 0.1° |
| C13 | C14 | C16 | N17 | 0.2° | 0.2° |
| C14 | C13 | C12 | N17 | 0.3° | 0.2° |
| C14 | C13 | C12 | C11 | 179.8° | 179.8° |
| C13 | C14 | C15 | H1 | 89.9° | 90.0° |
| C13 | C14 | C15 | H2 | 150.1° | 150.0° |
| C13 | C14 | C15 | H3 | 30.0° | 30.0° |
| C13 | C14 | C16 | H23 | 179.8° | 180.0° |
| C16 | C14 | C13 | C12 | 0.3° | 0.0° |
| C14 | C16 | N17 | H23 | 180.0° | 179.8° |
| C14 | C16 | N17 | C12 | 0.1° | 0.4° |
| C14 | C16 | N17 | C18 | 179.6° | 180.0° |
| C16 | C14 | C15 | H1 | 90.0° | 90.0° |
| C16 | C14 | C15 | H2 | 30.0° | 30.1° |
| C16 | C14 | C15 | H3 | 150.0° | 150.1° |
| C13 | C12 | N17 | C16 | 0.1° | 0.4° |
| C13 | C12 | N17 | C11 | 179.9° | 179.9° |
| C13 | C12 | C11 | N10 | 0.1° | 0.1° |
| C13 | C12 | N17 | C18 | 179.4° | 180.0° |
| C13 | C12 | C11 | H22 | 179.8° | 180.0° |
| C09 | N10 | C11 | C12 | 0.2° | 0.1° |
| C09 | N10 | C11 | H22 | 179.8° | 180.0° |
| C16 | N17 | C12 | C18 | 179.5° | 179.7° |
| C16 | N17 | C12 | C11 | 179.9° | 179.7° |
| C16 | N17 | C18 | C19 | 0.2° | 0.4° |
| C16 | N17 | C18 | O22 | 180.0° | 179.6° |
| N17 | C12 | C11 | N10 | 179.9° | 180.0° |
| C12 | N17 | C18 | C19 | 179.3° | 180.0° |
| C12 | N17 | C18 | O22 | 0.6° | 0.0° |
| N17 | C12 | C11 | H22 | 0.1° | 0.1° |
| C12 | N17 | C16 | H23 | 180.0° | 179.9° |
| C12 | C11 | N10 | H22 | 180.0° | 179.9° |
| C11 | C12 | N17 | C18 | 0.5° | 0.0° |
| C11 | N10 | C09 | H21 | 179.9° | 180.0° |
| N17 | C18 | C19 | O22 | 179.8° | 180.0° |
| N17 | C18 | C19 | C21 | 171.5° | 85.0° |
| N17 | C18 | C19 | C20 | 71.1° | 155.0° |
| C18 | N17 | C16 | H23 | 0.5° | 0.2° |
| N17 | C18 | C19 | H24 | 51.0° | 35.0° |
| C18 | C19 | C21 | C20 | 116.7° | 119.9° |
| C18 | C19 | C21 | H24 | 120.6° | 120.0° |
| C18 | C19 | C20 | H24 | 122.0° | 120.0° |
| C18 | C19 | C20 | H4 | 180.0° | 60.0° |
| C18 | C19 | C20 | H5 | 60.0° | 180.0° |
| C18 | C19 | C20 | H6 | 60.0° | 60.1° |
| C18 | C19 | C21 | H7 | 180.0° | 60.0° |
| C18 | C19 | C21 | H8 | 60.0° | 180.0° |
| C18 | C19 | C21 | H9 | 60.0° | 60.0° |
| O22 | C18 | C19 | C21 | 8.6° | 95.0° |
| O22 | C18 | C19 | C20 | 108.8° | 25.0° |
| O22 | C18 | C19 | H24 | 129.2° | 145.0° |
| C21 | C19 | C20 | H24 | 122.6° | 120.0° |
| C21 | C19 | C20 | H4 | 64.6° | 59.9° |
| C21 | C19 | C20 | H5 | 55.4° | 60.0° |
| C21 | C19 | C20 | H6 | 175.4° | 180.0° |
| C19 | C21 | H7 | H8 | 120.0° | 119.9° |
| C19 | C21 | H7 | H9 | 120.0° | 120.0° |
| C19 | C21 | H8 | H9 | 120.0° | 120.0° |
| C19 | C20 | H4 | H5 | 120.0° | 120.0° |
| C19 | C20 | H4 | H6 | 120.0° | 120.0° |
| C19 | C20 | H5 | H6 | 120.0° | 120.0° |
| C20 | C19 | C21 | H7 | 63.3° | 180.0° |
| C20 | C19 | C21 | H8 | 176.7° | 60.0° |
| C20 | C19 | C21 | H9 | 56.7° | 60.0° |
| H1 | C15 | H2 | H3 | 120.0° | 120.0° |
| H4 | C20 | H5 | H6 | 120.0° | 120.1° |
| H4 | C20 | C19 | H24 | 58.1° | 180.0° |
| H5 | C20 | C19 | H24 | 178.0° | 60.0° |
| H6 | C20 | C19 | H24 | 61.9° | 60.0° |
| H7 | C21 | H8 | H9 | 119.9° | 120.1° |
| H7 | C21 | C19 | H24 | 59.5° | 60.0° |
| H8 | C21 | C19 | H24 | 60.5° | 60.0° |
| H9 | C21 | C19 | H24 | 179.4° | 180.0° |
| H10 | C24 | C25 | H25 | 0.4° | 0.0° |
| H13 | C01 | H14 | H15 | 120.0° | 119.9° |
| H16 | C03 | C04 | H18 | 164.2° | 170.6° |
| H16 | C03 | C04 | H19 | 44.9° | 50.9° |
| H17 | C03 | C04 | H18 | 45.1° | 50.0° |
| H17 | C03 | C04 | H19 | 74.2° | 69.7° |
