H61
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C21 | C22 | sing | 1.53Å | 1.60Å | |
C21 | N20 | sing | 1.47Å | 1.56Å | |
C22 | C23 | sing | 1.53Å | 1.57Å | |
N20 | C25 | sing | 1.47Å | 1.56Å | |
N20 | C19 | sing | 1.47Å | 1.52Å | |
C23 | C24 | sing | 1.53Å | 1.57Å | |
C25 | C24 | sing | 1.53Å | 1.60Å | |
C19 | C18 | sing | 1.53Å | 1.60Å | |
C18 | N17 | sing | 1.47Å | 1.53Å | |
C15 | C14 | doub | 1.38Å | 1.46Å | Aromatic |
C15 | C16 | sing | 1.39Å | 1.47Å | Aromatic |
C14 | C13 | sing | 1.39Å | 1.46Å | Aromatic |
C16 | N17 | sing | 1.38Å | 1.41Å | Aromatic |
C16 | C11 | doub | 1.41Å | 1.45Å | Aromatic |
N17 | C09 | sing | 1.37Å | 1.39Å | Aromatic |
C13 | C12 | doub | 1.37Å | 1.46Å | Aromatic |
C07 | C06 | sing | 1.40Å | 1.52Å | Aromatic |
C07 | C08 | doub | 1.34Å | 1.47Å | Aromatic |
N27 | C06 | doub | 1.35Å | 1.40Å | Aromatic |
N27 | C28 | sing | 1.31Å | 1.39Å | Aromatic |
C09 | C08 | sing | 1.47Å | 1.60Å | |
C09 | N10 | doub | 1.31Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.40Å | 1.47Å | Aromatic |
C11 | N10 | sing | 1.35Å | 1.41Å | Aromatic |
C06 | C05 | sing | 1.40Å | 1.46Å | Aromatic |
C08 | S26 | sing | 1.76Å | 1.78Å | Aromatic |
C28 | C29 | doub | 1.39Å | 1.47Å | Aromatic |
C05 | S26 | sing | 1.76Å | 1.78Å | Aromatic |
C05 | C04 | doub | 1.41Å | 1.45Å | Aromatic |
C29 | C04 | sing | 1.39Å | 1.46Å | Aromatic |
C04 | C02 | sing | 1.48Å | 1.60Å | |
C02 | O03 | doub | 1.22Å | 1.32Å | |
C02 | O01 | sing | 1.35Å | 1.32Å | |
C07 | H1 | sing | 1.08Å | 1.08Å | |
C12 | H2 | sing | 1.08Å | 1.08Å | |
C13 | H3 | sing | 1.08Å | 1.08Å | |
C14 | H4 | sing | 1.08Å | 1.08Å | |
C15 | H5 | sing | 1.08Å | 1.08Å | |
C18 | H6 | sing | 1.09Å | 1.10Å | |
C18 | H7 | sing | 1.09Å | 1.10Å | |
C19 | H8 | sing | 1.09Å | 1.10Å | |
C19 | H9 | sing | 1.09Å | 1.10Å | |
C21 | H10 | sing | 1.09Å | 1.10Å | |
C21 | H11 | sing | 1.09Å | 1.10Å | |
C22 | H12 | sing | 1.09Å | 1.10Å | |
C22 | H13 | sing | 1.09Å | 1.10Å | |
C23 | H14 | sing | 1.09Å | 1.10Å | |
C23 | H15 | sing | 1.09Å | 1.10Å | |
C24 | H16 | sing | 1.09Å | 1.10Å | |
C24 | H17 | sing | 1.09Å | 1.10Å | |
C25 | H18 | sing | 1.09Å | 1.10Å | |
C25 | H19 | sing | 1.09Å | 1.10Å | |
C28 | H20 | sing | 1.08Å | 1.08Å | |
C29 | H21 | sing | 1.08Å | 1.08Å | |
O01 | H23 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C22 | C21 | N20 | 111.6° | 109.5° |
C21 | C22 | C23 | 112.2° | 109.3° |
C22 | C21 | H10 | 108.9° | 109.5° |
C22 | C21 | H11 | 108.9° | 109.5° |
C21 | C22 | H12 | 108.8° | 109.5° |
C21 | C22 | H13 | 108.8° | 109.5° |
C21 | N20 | C25 | 111.7° | 111.2° |
C21 | N20 | C19 | 108.7° | 111.0° |
N20 | C21 | H10 | 108.9° | 109.5° |
N20 | C21 | H11 | 108.9° | 109.4° |
C22 | C23 | C24 | 112.4° | 109.2° |
C23 | C22 | H12 | 108.8° | 109.5° |
C23 | C22 | H13 | 108.8° | 109.5° |
C22 | C23 | H14 | 108.8° | 109.5° |
C22 | C23 | H15 | 108.7° | 109.5° |
C25 | N20 | C19 | 108.8° | 111.0° |
N20 | C25 | C24 | 111.7° | 109.5° |
N20 | C25 | H18 | 108.9° | 109.5° |
N20 | C25 | H19 | 108.9° | 109.5° |
N20 | C19 | C18 | 110.8° | 109.4° |
N20 | C19 | H8 | 109.1° | 109.4° |
N20 | C19 | H9 | 109.2° | 109.4° |
C23 | C24 | C25 | 112.2° | 109.3° |
C24 | C23 | H14 | 108.7° | 109.6° |
C24 | C23 | H15 | 108.7° | 109.6° |
C23 | C24 | H16 | 108.8° | 109.5° |
C23 | C24 | H17 | 108.8° | 109.5° |
C25 | C24 | H16 | 108.8° | 109.5° |
C25 | C24 | H17 | 108.8° | 109.5° |
C24 | C25 | H18 | 108.9° | 109.5° |
C24 | C25 | H19 | 108.9° | 109.5° |
C19 | C18 | N17 | 110.0° | 109.4° |
C19 | C18 | H6 | 109.4° | 109.5° |
C19 | C18 | H7 | 109.3° | 109.5° |
C18 | C19 | H8 | 109.1° | 109.6° |
C18 | C19 | H9 | 109.1° | 109.5° |
C18 | N17 | C16 | 126.0° | 126.4° |
C18 | N17 | C09 | 126.0° | 126.4° |
N17 | C18 | H6 | 109.3° | 109.5° |
N17 | C18 | H7 | 109.3° | 109.5° |
C14 | C15 | C16 | 119.9° | 119.7° |
C15 | C14 | C13 | 120.3° | 120.5° |
C15 | C14 | H4 | 119.9° | 119.8° |
C14 | C15 | H5 | 120.0° | 120.2° |
C15 | C16 | N17 | 133.1° | 134.0° |
C15 | C16 | C11 | 119.8° | 119.8° |
C16 | C15 | H5 | 120.1° | 120.1° |
C14 | C13 | C12 | 119.9° | 120.7° |
C14 | C13 | H3 | 120.1° | 119.7° |
C13 | C14 | H4 | 119.9° | 119.7° |
N17 | C16 | C11 | 107.1° | 106.2° |
C16 | N17 | C09 | 108.0° | 107.2° |
C16 | C11 | C12 | 120.2° | 119.4° |
C16 | C11 | N10 | 106.8° | 107.3° |
N17 | C09 | C08 | 126.1° | 125.1° |
N17 | C09 | N10 | 109.6° | 109.7° |
C13 | C12 | C11 | 119.9° | 119.9° |
C13 | C12 | H2 | 120.1° | 120.1° |
C12 | C13 | H3 | 120.1° | 119.7° |
C06 | C07 | C08 | 114.4° | 115.6° |
C07 | C06 | N27 | 126.3° | 128.5° |
C07 | C06 | C05 | 112.5° | 112.4° |
C06 | C07 | H1 | 122.8° | 122.3° |
C07 | C08 | C09 | 128.4° | 124.6° |
C07 | C08 | S26 | 106.7° | 110.7° |
C08 | C07 | H1 | 122.8° | 122.1° |
C06 | N27 | C28 | 120.1° | 122.6° |
N27 | C06 | C05 | 121.3° | 119.1° |
N27 | C28 | C29 | 122.6° | 121.7° |
N27 | C28 | H20 | 118.7° | 119.2° |
C08 | C09 | N10 | 124.3° | 125.2° |
C09 | C08 | S26 | 124.8° | 124.7° |
C09 | N10 | C11 | 108.5° | 109.7° |
C12 | C11 | N10 | 132.9° | 133.3° |
C11 | C12 | H2 | 120.0° | 120.0° |
C06 | C05 | S26 | 108.2° | 109.7° |
C06 | C05 | C04 | 119.1° | 119.4° |
C08 | S26 | C05 | 98.2° | 91.6° |
C28 | C29 | C04 | 117.6° | 119.0° |
C29 | C28 | H20 | 118.7° | 119.2° |
C28 | C29 | H21 | 121.2° | 120.5° |
S26 | C05 | C04 | 132.7° | 130.9° |
C05 | C04 | C29 | 119.4° | 118.3° |
C05 | C04 | C02 | 119.0° | 120.8° |
C29 | C04 | C02 | 121.6° | 120.9° |
C04 | C29 | H21 | 121.2° | 120.5° |
C04 | C02 | O03 | 119.0° | 120.0° |
C04 | C02 | O01 | 119.7° | 120.0° |
O03 | C02 | O01 | 121.3° | 120.0° |
C02 | O01 | H23 | 109.5° | 117.0° |
H6 | C18 | H7 | 109.5° | 109.5° |
H8 | C19 | H9 | 109.5° | 109.5° |
H10 | C21 | H11 | 109.5° | 109.5° |
H12 | C22 | H13 | 109.5° | 109.5° |
H14 | C23 | H15 | 109.5° | 109.6° |
H16 | C24 | H17 | 109.5° | 109.5° |
H18 | C25 | H19 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C22 | C21 | N20 | H10 | 120.3° | 120.0° |
C22 | C21 | N20 | H11 | 120.3° | 120.0° |
C21 | C22 | C23 | H12 | 120.4° | 119.9° |
C21 | C22 | C23 | H13 | 120.4° | 120.0° |
C22 | C21 | N20 | C25 | 54.9° | 61.8° |
C22 | C21 | N20 | C19 | 65.2° | 174.2° |
C21 | C22 | C23 | C24 | 51.8° | 57.6° |
C22 | C21 | H10 | H11 | 119.0° | 120.0° |
C21 | C22 | H12 | H13 | 118.7° | 120.1° |
C21 | C22 | C23 | H14 | 68.7° | 177.6° |
C21 | C22 | C23 | H15 | 172.2° | 62.3° |
N20 | C21 | C22 | C23 | 53.3° | 59.2° |
C21 | N20 | C25 | C19 | 120.0° | 124.1° |
C21 | N20 | C25 | C24 | 54.9° | 61.8° |
C21 | N20 | C19 | C18 | 119.3° | 170.0° |
C21 | N20 | C19 | H8 | 120.5° | 50.0° |
C21 | N20 | C19 | H9 | 0.9° | 70.0° |
N20 | C21 | H10 | H11 | 119.0° | 120.0° |
N20 | C21 | C22 | H12 | 173.7° | 60.7° |
N20 | C21 | C22 | H13 | 67.2° | 179.2° |
C21 | N20 | C25 | H18 | 175.2° | 178.2° |
C21 | N20 | C25 | H19 | 65.5° | 58.3° |
C22 | C23 | C24 | H14 | 120.5° | 119.9° |
C22 | C23 | C24 | H15 | 120.4° | 119.9° |
C22 | C23 | C24 | C25 | 51.7° | 57.7° |
C23 | C22 | C21 | H10 | 173.6° | 60.9° |
C23 | C22 | C21 | H11 | 67.1° | 179.1° |
C23 | C22 | H12 | H13 | 118.8° | 120.1° |
C22 | C23 | H14 | H15 | 118.7° | 120.1° |
C22 | C23 | C24 | H16 | 172.1° | 62.3° |
C22 | C23 | C24 | H17 | 68.7° | 177.6° |
N20 | C25 | C24 | C23 | 53.2° | 59.2° |
N20 | C25 | C24 | H18 | 120.3° | 120.0° |
N20 | C25 | C24 | H19 | 120.3° | 120.0° |
C25 | N20 | C19 | C18 | 118.9° | 65.8° |
C25 | N20 | C19 | H8 | 1.3° | 174.2° |
C25 | N20 | C19 | H9 | 121.0° | 54.2° |
C25 | N20 | C21 | H10 | 175.2° | 58.3° |
C25 | N20 | C21 | H11 | 65.4° | 178.3° |
N20 | C25 | C24 | H16 | 173.6° | 60.8° |
N20 | C25 | C24 | H17 | 67.2° | 179.2° |
N20 | C25 | H18 | H19 | 119.0° | 120.0° |
C19 | N20 | C25 | C24 | 65.2° | 174.2° |
N20 | C19 | C18 | H8 | 120.2° | 120.0° |
N20 | C19 | C18 | H9 | 120.2° | 119.9° |
N20 | C19 | C18 | N17 | 174.5° | 180.0° |
N20 | C19 | C18 | H6 | 54.4° | 60.0° |
N20 | C19 | C18 | H7 | 65.4° | 60.0° |
N20 | C19 | H8 | H9 | 119.4° | 119.9° |
C19 | N20 | C21 | H10 | 55.1° | 65.8° |
C19 | N20 | C21 | H11 | 174.4° | 54.2° |
C19 | N20 | C25 | H18 | 55.1° | 54.1° |
C19 | N20 | C25 | H19 | 174.5° | 65.8° |
C23 | C24 | C25 | H16 | 120.4° | 120.0° |
C23 | C24 | C25 | H17 | 120.4° | 120.0° |
C24 | C23 | C22 | H12 | 172.2° | 62.3° |
C24 | C23 | C22 | H13 | 68.7° | 177.6° |
C24 | C23 | H14 | H15 | 118.7° | 120.2° |
C23 | C24 | H16 | H17 | 118.8° | 120.1° |
C23 | C24 | C25 | H18 | 173.5° | 179.2° |
C23 | C24 | C25 | H19 | 67.2° | 60.8° |
C25 | C24 | C23 | H14 | 68.7° | 177.6° |
C25 | C24 | C23 | H15 | 172.1° | 62.2° |
C25 | C24 | H16 | H17 | 118.7° | 120.1° |
C24 | C25 | H18 | H19 | 119.0° | 120.0° |
C19 | C18 | N17 | H6 | 120.1° | 120.0° |
C19 | C18 | N17 | H7 | 120.1° | 120.0° |
C19 | C18 | N17 | C16 | 63.7° | 89.9° |
C19 | C18 | N17 | C09 | 116.4° | 90.2° |
C19 | C18 | H6 | H7 | 119.8° | 120.0° |
C18 | C19 | H8 | H9 | 119.4° | 120.1° |
C18 | N17 | C16 | C15 | 0.1° | 0.4° |
C18 | N17 | C16 | C09 | 179.9° | 179.9° |
C18 | N17 | C16 | C11 | 179.9° | 180.0° |
C18 | N17 | C09 | C08 | 0.6° | 0.1° |
C18 | N17 | C09 | N10 | 179.8° | 179.9° |
N17 | C18 | H6 | H7 | 119.7° | 120.0° |
N17 | C18 | C19 | H8 | 65.3° | 60.0° |
N17 | C18 | C19 | H9 | 54.3° | 60.1° |
C14 | C15 | C16 | H5 | 180.0° | 179.9° |
C15 | C14 | C13 | H4 | 180.0° | 180.0° |
C14 | C15 | C16 | N17 | 179.9° | 180.0° |
C14 | C15 | C16 | C11 | 0.1° | 0.4° |
C15 | C14 | C13 | C12 | 0.2° | 0.0° |
C15 | C14 | C13 | H3 | 179.8° | 180.0° |
C16 | C15 | C14 | C13 | 0.2° | 0.2° |
C15 | C16 | N17 | C11 | 180.0° | 179.6° |
C15 | C16 | N17 | C09 | 179.8° | 179.5° |
C15 | C16 | C11 | C12 | 0.1° | 0.4° |
C15 | C16 | C11 | N10 | 180.0° | 179.7° |
C16 | C15 | C14 | H4 | 179.8° | 179.8° |
C14 | C13 | C12 | H3 | 180.0° | 180.0° |
C14 | C13 | C12 | C11 | 0.0° | 0.0° |
C14 | C13 | C12 | H2 | 180.0° | 179.9° |
C13 | C14 | C15 | H5 | 179.8° | 179.9° |
C16 | N17 | C09 | C08 | 179.6° | 180.0° |
C16 | N17 | C09 | N10 | 0.3° | 0.2° |
N17 | C16 | C11 | C12 | 179.9° | 179.9° |
N17 | C16 | C11 | N10 | 0.0° | 0.1° |
N17 | C16 | C15 | H5 | 0.0° | 0.1° |
C16 | N17 | C18 | H6 | 56.4° | 30.0° |
C16 | N17 | C18 | H7 | 176.2° | 150.1° |
C11 | C16 | N17 | C09 | 0.2° | 0.1° |
C16 | C11 | C12 | C13 | 0.1° | 0.2° |
C16 | C11 | N10 | C09 | 0.2° | 0.2° |
C16 | C11 | C12 | N10 | 179.9° | 179.8° |
C16 | C11 | C12 | H2 | 179.9° | 179.8° |
C11 | C16 | C15 | H5 | 180.0° | 179.7° |
N17 | C09 | C08 | C07 | 37.5° | 165.2° |
N17 | C09 | C08 | N10 | 179.2° | 179.7° |
N17 | C09 | N10 | C11 | 0.3° | 0.2° |
N17 | C09 | C08 | S26 | 142.3° | 14.7° |
C09 | N17 | C18 | H6 | 123.5° | 149.9° |
C09 | N17 | C18 | H7 | 3.7° | 29.8° |
C13 | C12 | C11 | H2 | 180.0° | 179.9° |
C13 | C12 | C11 | N10 | 180.0° | 180.0° |
C12 | C13 | C14 | H4 | 179.8° | 180.0° |
C06 | C07 | C08 | H1 | 180.0° | 180.0° |
C07 | C06 | N27 | C05 | 180.0° | 179.9° |
C07 | C06 | N27 | C28 | 179.9° | 179.8° |
C06 | C07 | C08 | C09 | 179.9° | 180.0° |
C06 | C07 | C08 | S26 | 0.1° | 0.0° |
C07 | C06 | C05 | S26 | 0.0° | 0.1° |
C07 | C06 | C05 | C04 | 179.9° | 180.0° |
C08 | C07 | C06 | N27 | 179.9° | 180.0° |
C07 | C08 | C09 | S26 | 179.8° | 180.0° |
C07 | C08 | C09 | N10 | 143.3° | 15.0° |
C08 | C07 | C06 | C05 | 0.1° | 0.1° |
C07 | C08 | S26 | C05 | 0.0° | 0.0° |
C06 | N27 | C28 | C29 | 0.2° | 0.2° |
N27 | C06 | C05 | S26 | 180.0° | 180.0° |
N27 | C06 | C05 | C04 | 0.1° | 0.1° |
N27 | C06 | C07 | H1 | 0.1° | 0.0° |
C06 | N27 | C28 | H20 | 179.9° | 179.7° |
C28 | N27 | C06 | C05 | 0.1° | 0.3° |
N27 | C28 | C29 | H20 | 180.0° | 179.9° |
N27 | C28 | C29 | C04 | 0.1° | 0.1° |
N27 | C28 | C29 | H21 | 179.9° | 180.0° |
C08 | C09 | N10 | C11 | 179.6° | 180.0° |
C09 | C08 | S26 | C05 | 179.9° | 180.0° |
C09 | C08 | C07 | H1 | 0.1° | 0.0° |
C09 | N10 | C11 | C12 | 179.7° | 180.0° |
N10 | C09 | C08 | S26 | 36.9° | 165.0° |
C11 | C12 | C13 | H3 | 180.0° | 180.0° |
N10 | C11 | C12 | H2 | 0.0° | 0.1° |
C06 | C05 | S26 | C08 | 0.0° | 0.1° |
C06 | C05 | S26 | C04 | 179.9° | 179.9° |
C06 | C05 | C04 | C29 | 0.2° | 0.2° |
C06 | C05 | C04 | C02 | 180.0° | 180.0° |
C05 | C06 | C07 | H1 | 179.9° | 180.0° |
C08 | S26 | C05 | C04 | 179.8° | 180.0° |
S26 | C08 | C07 | H1 | 179.9° | 180.0° |
C28 | C29 | C04 | C05 | 0.1° | 0.3° |
C28 | C29 | C04 | H21 | 180.0° | 179.9° |
C28 | C29 | C04 | C02 | 179.9° | 180.0° |
S26 | C05 | C04 | C29 | 180.0° | 179.7° |
S26 | C05 | C04 | C02 | 0.2° | 0.1° |
C05 | C04 | C29 | C02 | 179.8° | 179.8° |
C05 | C04 | C02 | O03 | 18.6° | 0.1° |
C05 | C04 | C02 | O01 | 160.8° | 179.7° |
C05 | C04 | C29 | H21 | 179.9° | 179.8° |
C29 | C04 | C02 | O03 | 161.6° | 179.7° |
C29 | C04 | C02 | O01 | 19.0° | 0.0° |
C04 | C29 | C28 | H20 | 180.0° | 180.0° |
C04 | C02 | O03 | O01 | 179.4° | 179.6° |
C02 | C04 | C29 | H21 | 0.1° | 0.0° |
C04 | C02 | O01 | H23 | 179.4° | 179.8° |
O03 | C02 | O01 | H23 | 0.0° | 0.1° |
H2 | C12 | C13 | H3 | 0.0° | 0.1° |
H3 | C13 | C14 | H4 | 0.2° | 0.0° |
H4 | C14 | C15 | H5 | 0.2° | 0.1° |
H6 | C18 | C19 | H8 | 174.6° | 60.0° |
H6 | C18 | C19 | H9 | 65.8° | 180.0° |
H7 | C18 | C19 | H8 | 54.8° | 180.0° |
H7 | C18 | C19 | H9 | 174.4° | 59.9° |
H10 | C21 | C22 | H12 | 66.0° | 179.3° |
H10 | C21 | C22 | H13 | 53.2° | 59.1° |
H11 | C21 | C22 | H12 | 53.3° | 59.2° |
H11 | C21 | C22 | H13 | 172.5° | 60.9° |
H12 | C22 | C23 | H14 | 51.7° | 57.7° |
H12 | C22 | C23 | H15 | 67.4° | 177.8° |
H13 | C22 | C23 | H14 | 170.9° | 62.5° |
H13 | C22 | C23 | H15 | 51.8° | 57.7° |
H14 | C23 | C24 | H16 | 51.6° | 57.6° |
H14 | C23 | C24 | H17 | 170.8° | 62.5° |
H15 | C23 | C24 | H16 | 67.5° | 177.8° |
H15 | C23 | C24 | H17 | 51.7° | 57.8° |
H16 | C24 | C25 | H18 | 66.1° | 59.2° |
H16 | C24 | C25 | H19 | 53.2° | 179.2° |
H17 | C24 | C25 | H18 | 53.1° | 60.8° |
H17 | C24 | C25 | H19 | 172.4° | 59.1° |
H20 | C28 | C29 | H21 | 0.1° | 0.1° |