RMJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C24 | C25 | sing | 1.54Å | 1.52Å | |
C24 | C23 | sing | 1.53Å | 1.51Å | |
C25 | C26 | sing | 1.54Å | 1.53Å | |
C23 | S20 | sing | 1.76Å | 1.71Å | Aromatic |
C23 | C22 | doub | 1.32Å | 1.44Å | Aromatic |
S20 | C19 | sing | 1.75Å | 1.66Å | Aromatic |
C26 | C22 | sing | 1.53Å | 1.53Å | |
C22 | C21 | sing | 1.47Å | 1.51Å | Aromatic |
C19 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
C19 | N18 | sing | 1.34Å | 1.34Å | Aromatic |
C21 | C02 | sing | 1.42Å | 1.42Å | Aromatic |
N18 | C04 | doub | 1.32Å | 1.32Å | Aromatic |
C02 | N01 | sing | 1.38Å | 1.45Å | |
C02 | N03 | doub | 1.32Å | 1.33Å | Aromatic |
C04 | N03 | sing | 1.33Å | 1.34Å | Aromatic |
C04 | S05 | sing | 1.76Å | 1.81Å | |
S05 | C06 | sing | 1.81Å | 1.83Å | |
C14 | C15 | sing | 1.53Å | 1.45Å | |
C14 | C13 | sing | 1.53Å | 1.44Å | |
C15 | C16 | sing | 1.53Å | 1.53Å | |
C13 | C12 | sing | 1.53Å | 1.54Å | |
C06 | C07 | sing | 1.51Å | 1.54Å | |
O17 | C07 | doub | 1.21Å | 1.18Å | |
C07 | N08 | sing | 1.35Å | 1.46Å | |
C16 | N11 | sing | 1.47Å | 1.44Å | |
C12 | N11 | sing | 1.47Å | 1.45Å | |
N11 | C10 | sing | 1.47Å | 1.22Å | |
C10 | C09 | sing | 1.53Å | 1.53Å | |
N08 | C09 | sing | 1.47Å | 1.46Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C12 | H3 | sing | 1.09Å | 1.10Å | |
C12 | H4 | sing | 1.09Å | 1.10Å | |
C13 | H5 | sing | 1.09Å | 1.10Å | |
C13 | H6 | sing | 1.09Å | 1.10Å | |
N01 | H7 | sing | 0.97Å | 1.00Å | |
N01 | H8 | sing | 0.97Å | 1.00Å | |
C06 | H9 | sing | 1.09Å | 1.10Å | |
C06 | H10 | sing | 1.09Å | 1.10Å | |
N08 | H11 | sing | 0.97Å | 1.00Å | |
C09 | H12 | sing | 1.09Å | 1.10Å | |
C09 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H15 | sing | 1.09Å | 1.10Å | |
C14 | H16 | sing | 1.09Å | 1.10Å | |
C15 | H17 | sing | 1.09Å | 1.10Å | |
C15 | H18 | sing | 1.09Å | 1.10Å | |
C16 | H19 | sing | 1.09Å | 1.10Å | |
C16 | H20 | sing | 1.09Å | 1.10Å | |
C24 | H21 | sing | 1.09Å | 1.10Å | |
C24 | H22 | sing | 1.09Å | 1.10Å | |
C25 | H23 | sing | 1.09Å | 1.10Å | |
C25 | H24 | sing | 1.09Å | 1.10Å | |
C26 | H25 | sing | 1.09Å | 1.10Å | |
C26 | H26 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C25 | C24 | C23 | 102.7° | 104.8° |
C24 | C25 | C26 | 105.1° | 101.8° |
C25 | C24 | H21 | 111.2° | 110.3° |
C25 | C24 | H22 | 111.1° | 110.4° |
C24 | C25 | H23 | 110.6° | 111.1° |
C24 | C25 | H24 | 110.6° | 111.0° |
C24 | C23 | S20 | 144.1° | 138.1° |
C24 | C23 | C22 | 108.8° | 110.6° |
C23 | C24 | H21 | 111.1° | 110.9° |
C23 | C24 | H22 | 111.1° | 109.9° |
C25 | C26 | C22 | 101.8° | 105.0° |
C26 | C25 | H23 | 110.6° | 110.4° |
C26 | C25 | H24 | 110.5° | 111.4° |
C25 | C26 | H25 | 111.3° | 110.4° |
C25 | C26 | H26 | 111.3° | 110.3° |
S20 | C23 | C22 | 107.1° | 111.3° |
C23 | S20 | C19 | 100.4° | 92.4° |
C23 | C22 | C26 | 108.9° | 110.2° |
C23 | C22 | C21 | 109.8° | 113.9° |
S20 | C19 | C21 | 107.7° | 109.6° |
S20 | C19 | N18 | 132.6° | 131.2° |
C26 | C22 | C21 | 141.2° | 135.9° |
C22 | C26 | H25 | 111.3° | 109.9° |
C22 | C26 | H26 | 111.4° | 110.7° |
C22 | C21 | C19 | 115.0° | 112.7° |
C22 | C21 | C02 | 125.8° | 129.3° |
C21 | C19 | N18 | 119.7° | 119.1° |
C19 | C21 | C02 | 119.3° | 118.0° |
C19 | N18 | C04 | 119.9° | 120.8° |
C21 | C02 | N01 | 121.5° | 120.6° |
C21 | C02 | N03 | 117.1° | 118.8° |
N18 | C04 | N03 | 122.2° | 122.1° |
N18 | C04 | S05 | 116.9° | 119.0° |
N01 | C02 | N03 | 121.5° | 120.6° |
C02 | N01 | H7 | 109.5° | 120.0° |
C02 | N01 | H8 | 109.4° | 120.0° |
C02 | N03 | C04 | 121.9° | 121.1° |
N03 | C04 | S05 | 120.9° | 119.0° |
C04 | S05 | C06 | 110.7° | 100.0° |
S05 | C06 | C07 | 113.8° | 109.5° |
S05 | C06 | H9 | 108.4° | 109.5° |
S05 | C06 | H10 | 108.4° | 109.5° |
C15 | C14 | C13 | 113.9° | 109.2° |
C14 | C15 | C16 | 115.2° | 109.3° |
C15 | C14 | H15 | 108.4° | 109.5° |
C15 | C14 | H16 | 108.4° | 109.5° |
C14 | C15 | H17 | 108.1° | 109.5° |
C14 | C15 | H18 | 108.0° | 109.5° |
C14 | C13 | C12 | 113.4° | 109.3° |
C14 | C13 | H5 | 108.5° | 109.5° |
C14 | C13 | H6 | 108.5° | 109.5° |
C13 | C14 | H15 | 108.4° | 109.5° |
C13 | C14 | H16 | 108.4° | 109.5° |
C15 | C16 | N11 | 115.0° | 109.5° |
C16 | C15 | H17 | 108.0° | 109.5° |
C16 | C15 | H18 | 108.0° | 109.5° |
C15 | C16 | H19 | 108.1° | 109.5° |
C15 | C16 | H20 | 108.1° | 109.5° |
C13 | C12 | N11 | 118.1° | 109.6° |
C13 | C12 | H3 | 107.3° | 109.4° |
C13 | C12 | H4 | 107.3° | 109.4° |
C12 | C13 | H5 | 108.5° | 109.4° |
C12 | C13 | H6 | 108.5° | 109.5° |
C06 | C07 | O17 | 119.6° | 119.9° |
C06 | C07 | N08 | 121.3° | 120.0° |
C07 | C06 | H9 | 108.4° | 109.5° |
C07 | C06 | H10 | 108.4° | 109.4° |
O17 | C07 | N08 | 119.1° | 120.1° |
C07 | N08 | C09 | 122.4° | 120.0° |
C07 | N08 | H11 | 118.8° | 120.1° |
C16 | N11 | C12 | 114.9° | 111.2° |
C16 | N11 | C10 | 109.3° | 111.0° |
N11 | C16 | H19 | 108.1° | 109.5° |
N11 | C16 | H20 | 108.1° | 109.5° |
C12 | N11 | C10 | 114.8° | 111.0° |
N11 | C12 | H3 | 107.2° | 109.5° |
N11 | C12 | H4 | 107.3° | 109.5° |
N11 | C10 | C09 | 115.1° | 109.4° |
N11 | C10 | H1 | 108.1° | 109.5° |
N11 | C10 | H2 | 108.0° | 109.5° |
C10 | C09 | N08 | 109.8° | 109.4° |
C09 | C10 | H1 | 108.0° | 109.4° |
C09 | C10 | H2 | 108.0° | 109.5° |
C10 | C09 | H12 | 109.4° | 109.4° |
C10 | C09 | H13 | 109.4° | 109.5° |
C09 | N08 | H11 | 118.8° | 120.0° |
N08 | C09 | H12 | 109.4° | 109.5° |
N08 | C09 | H13 | 109.4° | 109.5° |
H1 | C10 | H2 | 109.5° | 109.5° |
H3 | C12 | H4 | 109.4° | 109.5° |
H5 | C13 | H6 | 109.5° | 109.5° |
H7 | N01 | H8 | 109.5° | 120.0° |
H9 | C06 | H10 | 109.5° | 109.5° |
H12 | C09 | H13 | 109.5° | 109.5° |
H15 | C14 | H16 | 109.5° | 109.6° |
H17 | C15 | H18 | 109.5° | 109.6° |
H19 | C16 | H20 | 109.4° | 109.5° |
H21 | C24 | H22 | 109.5° | 110.4° |
H23 | C25 | H24 | 109.4° | 110.8° |
H25 | C26 | H26 | 109.5° | 110.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C25 | C24 | C23 | H21 | 118.9° | 119.1° |
C25 | C24 | C23 | H22 | 118.9° | 118.6° |
C24 | C25 | C26 | H23 | 119.3° | 118.0° |
C24 | C25 | C26 | H24 | 119.3° | 118.4° |
C25 | C24 | C23 | S20 | 158.7° | 162.4° |
C25 | C24 | C23 | C22 | 21.5° | 16.9° |
C24 | C25 | C26 | C22 | 33.8° | 26.1° |
C25 | C24 | H21 | H22 | 123.2° | 122.3° |
C24 | C25 | H23 | H24 | 122.1° | 123.9° |
C24 | C25 | C26 | H25 | 84.9° | 92.3° |
C24 | C25 | C26 | H26 | 152.6° | 145.4° |
C23 | C24 | C25 | C26 | 34.3° | 25.9° |
C24 | C23 | S20 | C22 | 179.8° | 179.4° |
C24 | C23 | S20 | C19 | 179.4° | 180.0° |
C24 | C23 | C22 | C26 | 0.4° | 0.2° |
C24 | C23 | C22 | C21 | 179.7° | 179.4° |
C23 | C24 | H21 | H22 | 123.1° | 122.0° |
C23 | C24 | C25 | H23 | 153.7° | 91.6° |
C23 | C24 | C25 | H24 | 85.0° | 144.6° |
C25 | C26 | C22 | C23 | 20.7° | 17.4° |
C25 | C26 | C22 | H25 | 118.7° | 118.7° |
C25 | C26 | C22 | H26 | 118.8° | 119.1° |
C25 | C26 | C22 | C21 | 158.3° | 163.7° |
C26 | C25 | C24 | H21 | 153.2° | 145.4° |
C26 | C25 | C24 | H22 | 84.6° | 92.4° |
C26 | C25 | H23 | H24 | 122.0° | 124.0° |
C25 | C26 | H25 | H26 | 123.5° | 122.3° |
S20 | C23 | C22 | C26 | 179.7° | 179.8° |
S20 | C23 | C22 | C21 | 0.5° | 1.0° |
C23 | S20 | C19 | C21 | 1.0° | 0.0° |
C23 | S20 | C19 | N18 | 179.7° | 179.4° |
S20 | C23 | C24 | H21 | 39.8° | 43.4° |
S20 | C23 | C24 | H22 | 82.4° | 79.0° |
C22 | C23 | S20 | C19 | 0.8° | 0.6° |
C23 | C22 | C26 | C21 | 178.9° | 178.9° |
C23 | C22 | C21 | C19 | 0.2° | 1.1° |
C23 | C22 | C21 | C02 | 179.8° | 179.7° |
C22 | C23 | C24 | H21 | 140.5° | 136.0° |
C22 | C23 | C24 | H22 | 97.4° | 101.7° |
C23 | C22 | C26 | H25 | 98.1° | 101.3° |
C23 | C22 | C26 | H26 | 139.4° | 136.5° |
S20 | C19 | C21 | C22 | 0.8° | 0.6° |
S20 | C19 | C21 | N18 | 179.5° | 179.5° |
S20 | C19 | C21 | C02 | 179.6° | 179.9° |
S20 | C19 | N18 | C04 | 179.5° | 179.7° |
C26 | C22 | C21 | C19 | 178.7° | 180.0° |
C26 | C22 | C21 | C02 | 0.8° | 0.8° |
C22 | C26 | C25 | H23 | 153.1° | 91.9° |
C22 | C26 | C25 | H24 | 85.5° | 144.5° |
C22 | C26 | H25 | H26 | 123.6° | 122.4° |
C22 | C21 | C19 | C02 | 179.6° | 179.4° |
C22 | C21 | C19 | N18 | 179.7° | 179.9° |
C22 | C21 | C02 | N01 | 0.1° | 0.5° |
C22 | C21 | C02 | N03 | 179.7° | 179.8° |
C21 | C22 | C26 | H25 | 83.0° | 77.7° |
C21 | C22 | C26 | H26 | 39.5° | 44.6° |
C21 | C19 | N18 | C04 | 0.2° | 0.3° |
C19 | C21 | C02 | N01 | 179.4° | 179.8° |
C19 | C21 | C02 | N03 | 0.1° | 0.6° |
N18 | C19 | C21 | C02 | 0.1° | 0.6° |
C19 | N18 | C04 | N03 | 0.2° | 0.0° |
C19 | N18 | C04 | S05 | 179.3° | 180.0° |
C21 | C02 | N01 | N03 | 179.6° | 179.6° |
C21 | C02 | N03 | C04 | 0.2° | 0.3° |
C21 | C02 | N01 | H7 | 179.6° | 179.6° |
C21 | C02 | N01 | H8 | 60.4° | 0.4° |
N18 | C04 | N03 | C02 | 0.3° | 0.0° |
N18 | C04 | N03 | S05 | 179.5° | 180.0° |
N18 | C04 | S05 | C06 | 120.7° | 180.0° |
N01 | C02 | N03 | C04 | 179.4° | 180.0° |
C02 | N01 | H7 | H8 | 120.0° | 180.0° |
C02 | N03 | C04 | S05 | 179.3° | 179.9° |
N03 | C02 | N01 | H7 | 0.0° | 0.0° |
N03 | C02 | N01 | H8 | 120.0° | 180.0° |
N03 | C04 | S05 | C06 | 59.7° | 0.0° |
C04 | S05 | C06 | C07 | 85.2° | 180.0° |
C04 | S05 | C06 | H9 | 154.2° | 60.0° |
C04 | S05 | C06 | H10 | 35.5° | 60.0° |
S05 | C06 | C07 | H9 | 120.6° | 120.0° |
S05 | C06 | C07 | H10 | 120.7° | 120.0° |
S05 | C06 | C07 | O17 | 31.9° | 0.0° |
S05 | C06 | C07 | N08 | 148.6° | 180.0° |
S05 | C06 | H9 | H10 | 118.0° | 120.0° |
C15 | C14 | C13 | H15 | 120.6° | 119.9° |
C15 | C14 | C13 | H16 | 120.6° | 119.9° |
C14 | C15 | C16 | H17 | 120.9° | 119.9° |
C14 | C15 | C16 | H18 | 120.8° | 120.0° |
C15 | C14 | C13 | C12 | 34.1° | 57.6° |
C14 | C15 | C16 | N11 | 23.9° | 59.2° |
C15 | C14 | C13 | H5 | 154.8° | 62.2° |
C15 | C14 | C13 | H6 | 86.4° | 177.6° |
C15 | C14 | H15 | H16 | 118.0° | 120.1° |
C14 | C15 | H17 | H18 | 117.4° | 120.1° |
C14 | C15 | C16 | H19 | 144.7° | 60.9° |
C14 | C15 | C16 | H20 | 97.0° | 179.2° |
C13 | C14 | C15 | C16 | 54.2° | 57.7° |
C14 | C13 | C12 | H5 | 120.6° | 119.9° |
C14 | C13 | C12 | H6 | 120.6° | 120.0° |
C14 | C13 | C12 | N11 | 14.0° | 59.1° |
C14 | C13 | C12 | H3 | 135.2° | 60.9° |
C14 | C13 | C12 | H4 | 107.3° | 179.2° |
C14 | C13 | H5 | H6 | 118.2° | 120.1° |
C13 | C14 | H15 | H16 | 118.0° | 120.2° |
C13 | C14 | C15 | H17 | 66.7° | 62.2° |
C13 | C14 | C15 | H18 | 175.0° | 177.6° |
C15 | C16 | N11 | H19 | 120.8° | 120.0° |
C15 | C16 | N11 | H20 | 120.8° | 120.0° |
C15 | C16 | N11 | C12 | 23.7° | 61.8° |
C15 | C16 | N11 | C10 | 107.1° | 174.2° |
C16 | C15 | C14 | H15 | 66.5° | 177.5° |
C16 | C15 | C14 | H16 | 174.8° | 62.3° |
C16 | C15 | H17 | H18 | 117.4° | 120.1° |
C15 | C16 | H19 | H20 | 117.4° | 120.0° |
C13 | C12 | N11 | C16 | 43.6° | 61.7° |
C13 | C12 | N11 | H3 | 121.2° | 119.9° |
C13 | C12 | N11 | H4 | 121.3° | 120.0° |
C13 | C12 | N11 | C10 | 84.4° | 174.2° |
C13 | C12 | H3 | H4 | 116.1° | 119.9° |
C12 | C13 | H5 | H6 | 118.2° | 120.1° |
C12 | C13 | C14 | H15 | 86.5° | 177.5° |
C12 | C13 | C14 | H16 | 154.8° | 62.3° |
C06 | C07 | O17 | N08 | 179.5° | 180.0° |
C06 | C07 | N08 | C09 | 0.0° | 180.0° |
C07 | C06 | H9 | H10 | 118.0° | 119.9° |
C06 | C07 | N08 | H11 | 180.0° | 0.0° |
O17 | C07 | N08 | C09 | 179.5° | 0.0° |
O17 | C07 | C06 | H9 | 88.8° | 120.0° |
O17 | C07 | C06 | H10 | 152.5° | 120.0° |
O17 | C07 | N08 | H11 | 0.5° | 180.0° |
C07 | N08 | C09 | C10 | 81.3° | 180.0° |
C07 | N08 | C09 | H11 | 180.0° | 180.0° |
N08 | C07 | C06 | H9 | 90.7° | 60.0° |
N08 | C07 | C06 | H10 | 28.0° | 60.0° |
C07 | N08 | C09 | H12 | 38.7° | 60.1° |
C07 | N08 | C09 | H13 | 158.6° | 60.0° |
C16 | N11 | C12 | C10 | 128.1° | 124.0° |
C16 | N11 | C10 | C09 | 177.8° | 65.8° |
C16 | N11 | C10 | H1 | 57.0° | 174.2° |
C16 | N11 | C10 | H2 | 61.4° | 54.2° |
C16 | N11 | C12 | H3 | 164.9° | 58.2° |
C16 | N11 | C12 | H4 | 77.6° | 178.2° |
N11 | C16 | C15 | H17 | 97.0° | 60.7° |
N11 | C16 | C15 | H18 | 144.7° | 179.1° |
N11 | C16 | H19 | H20 | 117.5° | 120.0° |
C12 | N11 | C10 | C09 | 51.4° | 170.0° |
C12 | N11 | C10 | H1 | 172.2° | 50.0° |
C12 | N11 | C10 | H2 | 69.4° | 70.0° |
N11 | C12 | H3 | H4 | 116.1° | 120.1° |
N11 | C12 | C13 | H5 | 106.6° | 60.8° |
N11 | C12 | C13 | H6 | 134.6° | 179.2° |
C12 | N11 | C16 | H19 | 97.2° | 58.3° |
C12 | N11 | C16 | H20 | 144.5° | 178.2° |
N11 | C10 | C09 | H1 | 120.8° | 120.0° |
N11 | C10 | C09 | H2 | 120.8° | 120.0° |
N11 | C10 | C09 | N08 | 159.4° | 180.0° |
N11 | C10 | H1 | H2 | 117.4° | 120.1° |
C10 | N11 | C12 | H3 | 36.8° | 65.8° |
C10 | N11 | C12 | H4 | 154.3° | 54.2° |
N11 | C10 | C09 | H12 | 39.4° | 60.0° |
N11 | C10 | C09 | H13 | 80.5° | 60.1° |
C10 | N11 | C16 | H19 | 132.1° | 65.8° |
C10 | N11 | C16 | H20 | 13.7° | 54.2° |
C10 | C09 | N08 | H12 | 120.1° | 119.9° |
C10 | C09 | N08 | H13 | 120.0° | 120.0° |
C09 | C10 | H1 | H2 | 117.4° | 120.0° |
C10 | C09 | N08 | H11 | 98.7° | 0.0° |
C10 | C09 | H12 | H13 | 119.8° | 120.0° |
N08 | C09 | C10 | H1 | 79.7° | 60.0° |
N08 | C09 | C10 | H2 | 38.6° | 60.0° |
N08 | C09 | H12 | H13 | 119.9° | 120.0° |
H1 | C10 | C09 | H12 | 160.2° | 60.0° |
H1 | C10 | C09 | H13 | 40.3° | 180.0° |
H2 | C10 | C09 | H12 | 81.5° | 179.9° |
H2 | C10 | C09 | H13 | 158.6° | 60.0° |
H3 | C12 | C13 | H5 | 14.6° | 179.2° |
H3 | C12 | C13 | H6 | 104.2° | 59.2° |
H4 | C12 | C13 | H5 | 132.1° | 59.3° |
H4 | C12 | C13 | H6 | 13.3° | 60.7° |
H5 | C13 | C14 | H15 | 34.1° | 57.6° |
H5 | C13 | C14 | H16 | 84.6° | 177.9° |
H6 | C13 | C14 | H15 | 152.9° | 62.5° |
H6 | C13 | C14 | H16 | 34.2° | 57.7° |
H11 | N08 | C09 | H12 | 141.3° | 119.9° |
H11 | N08 | C09 | H13 | 21.4° | 120.0° |
H15 | C14 | C15 | H17 | 172.7° | 57.7° |
H15 | C14 | C15 | H18 | 54.3° | 62.5° |
H16 | C14 | C15 | H17 | 54.0° | 177.9° |
H16 | C14 | C15 | H18 | 64.4° | 57.7° |
H17 | C15 | C16 | H19 | 23.9° | 179.3° |
H17 | C15 | C16 | H20 | 142.2° | 59.3° |
H18 | C15 | C16 | H19 | 94.5° | 59.1° |
H18 | C15 | C16 | H20 | 23.9° | 60.9° |
H21 | C24 | C25 | H23 | 87.5° | 27.9° |
H21 | C24 | C25 | H24 | 33.9° | 96.0° |
H22 | C24 | C25 | H23 | 34.7° | 150.2° |
H22 | C24 | C25 | H24 | 156.1° | 26.3° |
H23 | C25 | C26 | H25 | 34.4° | 149.8° |
H23 | C25 | C26 | H26 | 88.1° | 27.5° |
H24 | C25 | C26 | H25 | 155.7° | 26.1° |
H24 | C25 | C26 | H26 | 33.3° | 96.2° |