JUR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | C02 | sing | 1.35Å | 1.43Å | |
O03 | C02 | doub | 1.22Å | 1.18Å | |
C02 | C04 | sing | 1.47Å | 1.61Å | |
C04 | C05 | doub | 1.36Å | 1.43Å | Aromatic |
C04 | N18 | sing | 1.38Å | 1.37Å | Aromatic |
C05 | C06 | sing | 1.42Å | 1.44Å | Aromatic |
N18 | C19 | sing | 1.47Å | 1.46Å | |
N18 | C17 | sing | 1.37Å | 1.39Å | Aromatic |
C20 | C19 | sing | 1.53Å | 1.56Å | |
C20 | N21 | sing | 1.47Å | 1.25Å | |
C22 | N21 | sing | 1.47Å | 1.40Å | |
C22 | C23 | sing | 1.53Å | 1.56Å | |
C06 | C07 | doub | 1.40Å | 1.43Å | Aromatic |
C06 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
N21 | C26 | sing | 1.47Å | 1.41Å | |
C23 | N24 | sing | 1.47Å | 1.38Å | |
C07 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
C17 | C16 | doub | 1.39Å | 1.44Å | Aromatic |
C26 | C25 | sing | 1.53Å | 1.53Å | |
N24 | C25 | sing | 1.47Å | 1.42Å | |
C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | C09 | sing | 1.40Å | 1.37Å | Aromatic |
C08 | C09 | sing | 1.48Å | 1.37Å | |
C08 | C15 | doub | 1.40Å | 1.45Å | Aromatic |
C16 | C15 | sing | 1.36Å | 1.39Å | Aromatic |
C11 | N12 | sing | 1.32Å | 1.33Å | Aromatic |
C09 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
N12 | C13 | doub | 1.32Å | 1.32Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C05 | H1 | sing | 1.08Å | 1.08Å | |
C07 | H2 | sing | 1.08Å | 1.08Å | |
C10 | H3 | sing | 1.08Å | 1.08Å | |
C11 | H4 | sing | 1.08Å | 1.08Å | |
C13 | H5 | sing | 1.08Å | 1.08Å | |
C14 | H6 | sing | 1.08Å | 1.08Å | |
C15 | H7 | sing | 1.08Å | 1.08Å | |
C16 | H8 | sing | 1.08Å | 1.08Å | |
C19 | H9 | sing | 1.09Å | 1.10Å | |
C19 | H10 | sing | 1.09Å | 1.10Å | |
C20 | H11 | sing | 1.09Å | 1.10Å | |
C20 | H12 | sing | 1.09Å | 1.10Å | |
C22 | H13 | sing | 1.09Å | 1.10Å | |
C22 | H14 | sing | 1.09Å | 1.10Å | |
C23 | H15 | sing | 1.09Å | 1.10Å | |
C23 | H16 | sing | 1.09Å | 1.10Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
C25 | H18 | sing | 1.09Å | 1.10Å | |
C26 | H19 | sing | 1.09Å | 1.10Å | |
C26 | H20 | sing | 1.09Å | 1.10Å | |
N01 | H21 | sing | 0.97Å | 1.00Å | |
N01 | H22 | sing | 0.97Å | 1.00Å | |
N24 | H24 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N01 | C02 | O03 | 119.4° | 120.0° |
N01 | C02 | C04 | 118.6° | 120.0° |
C02 | N01 | H21 | 120.0° | 120.0° |
C02 | N01 | H22 | 120.0° | 120.0° |
O03 | C02 | C04 | 122.0° | 120.0° |
C02 | C04 | C05 | 122.0° | 125.4° |
C02 | C04 | N18 | 129.9° | 125.4° |
C05 | C04 | N18 | 108.1° | 109.2° |
C04 | C05 | C06 | 106.8° | 107.7° |
C04 | C05 | H1 | 126.6° | 126.1° |
C04 | N18 | C19 | 126.7° | 125.6° |
C04 | N18 | C17 | 110.1° | 108.8° |
C05 | C06 | C07 | 132.3° | 133.3° |
C05 | C06 | C17 | 106.9° | 106.9° |
C06 | C05 | H1 | 126.6° | 126.2° |
C19 | N18 | C17 | 123.2° | 125.6° |
N18 | C19 | C20 | 113.8° | 109.5° |
N18 | C19 | H9 | 108.4° | 109.5° |
N18 | C19 | H10 | 108.4° | 109.5° |
N18 | C17 | C06 | 108.1° | 107.4° |
N18 | C17 | C16 | 132.7° | 133.0° |
C19 | C20 | N21 | 115.4° | 109.5° |
C20 | C19 | H9 | 108.4° | 109.4° |
C20 | C19 | H10 | 108.4° | 109.5° |
C19 | C20 | H11 | 108.0° | 109.5° |
C19 | C20 | H12 | 108.0° | 109.5° |
C20 | N21 | C22 | 107.7° | 111.0° |
C20 | N21 | C26 | 113.1° | 111.0° |
N21 | C20 | H11 | 108.0° | 109.4° |
N21 | C20 | H12 | 108.0° | 109.4° |
N21 | C22 | C23 | 113.4° | 109.4° |
C22 | N21 | C26 | 112.1° | 110.9° |
N21 | C22 | H13 | 108.5° | 109.5° |
N21 | C22 | H14 | 108.5° | 109.5° |
C22 | C23 | N24 | 112.2° | 109.3° |
C23 | C22 | H13 | 108.5° | 109.5° |
C23 | C22 | H14 | 108.5° | 109.5° |
C22 | C23 | H15 | 108.8° | 109.6° |
C22 | C23 | H16 | 108.8° | 109.5° |
C07 | C06 | C17 | 120.8° | 119.8° |
C06 | C07 | C08 | 119.7° | 119.5° |
C06 | C07 | H2 | 120.1° | 120.3° |
C06 | C17 | C16 | 119.2° | 119.6° |
N21 | C26 | C25 | 112.1° | 109.3° |
N21 | C26 | H19 | 108.8° | 109.5° |
N21 | C26 | H20 | 108.8° | 109.5° |
C23 | N24 | C25 | 111.9° | 110.9° |
N24 | C23 | H15 | 108.8° | 109.5° |
N24 | C23 | H16 | 108.8° | 109.5° |
C23 | N24 | H24 | 108.9° | 111.0° |
C07 | C08 | C09 | 120.0° | 119.9° |
C07 | C08 | C15 | 120.0° | 120.2° |
C08 | C07 | H2 | 120.2° | 120.3° |
C17 | C16 | C15 | 120.1° | 120.3° |
C17 | C16 | H8 | 120.0° | 119.9° |
C26 | C25 | N24 | 111.7° | 109.4° |
C26 | C25 | H17 | 108.9° | 109.5° |
C26 | C25 | H18 | 108.9° | 109.5° |
C25 | C26 | H19 | 108.8° | 109.5° |
C25 | C26 | H20 | 108.8° | 109.5° |
N24 | C25 | H17 | 108.9° | 109.5° |
N24 | C25 | H18 | 108.9° | 109.5° |
C25 | N24 | H24 | 108.9° | 111.0° |
C11 | C10 | C09 | 118.9° | 119.0° |
C10 | C11 | N12 | 120.9° | 120.9° |
C11 | C10 | H3 | 120.6° | 120.5° |
C10 | C11 | H4 | 119.5° | 119.6° |
C10 | C09 | C08 | 120.8° | 120.9° |
C10 | C09 | C14 | 119.5° | 118.2° |
C09 | C10 | H3 | 120.6° | 120.5° |
C09 | C08 | C15 | 120.0° | 119.9° |
C08 | C09 | C14 | 119.7° | 120.9° |
C08 | C15 | C16 | 120.2° | 120.7° |
C08 | C15 | H7 | 119.9° | 119.6° |
C16 | C15 | H7 | 119.9° | 119.7° |
C15 | C16 | H8 | 119.9° | 119.8° |
C11 | N12 | C13 | 120.7° | 122.0° |
N12 | C11 | H4 | 119.6° | 119.5° |
C09 | C14 | C13 | 117.7° | 119.1° |
C09 | C14 | H6 | 121.1° | 120.5° |
N12 | C13 | C14 | 122.3° | 120.8° |
N12 | C13 | H5 | 118.8° | 119.6° |
C14 | C13 | H5 | 118.9° | 119.6° |
C13 | C14 | H6 | 121.1° | 120.5° |
H9 | C19 | H10 | 109.4° | 109.5° |
H11 | C20 | H12 | 109.4° | 109.5° |
H13 | C22 | H14 | 109.5° | 109.5° |
H15 | C23 | H16 | 109.5° | 109.5° |
H17 | C25 | H18 | 109.5° | 109.5° |
H19 | C26 | H20 | 109.4° | 109.5° |
H21 | N01 | H22 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N01 | C02 | O03 | C04 | 178.0° | 179.6° |
N01 | C02 | C04 | C05 | 20.8° | 5.3° |
N01 | C02 | C04 | N18 | 159.5° | 174.3° |
C02 | N01 | H21 | H22 | 180.0° | 179.9° |
O03 | C02 | C04 | C05 | 157.2° | 174.3° |
O03 | C02 | C04 | N18 | 22.5° | 6.1° |
O03 | C02 | N01 | H21 | 0.0° | 174.7° |
O03 | C02 | N01 | H22 | 180.0° | 5.4° |
C02 | C04 | C05 | N18 | 179.7° | 179.7° |
C02 | C04 | C05 | C06 | 179.7° | 179.9° |
C02 | C04 | N18 | C19 | 0.2° | 0.1° |
C02 | C04 | N18 | C17 | 179.4° | 179.9° |
C02 | C04 | C05 | H1 | 0.4° | 0.1° |
C04 | C02 | N01 | H21 | 178.0° | 4.9° |
C04 | C02 | N01 | H22 | 2.0° | 175.0° |
C04 | C05 | C06 | H1 | 180.0° | 180.0° |
C05 | C04 | N18 | C19 | 179.5° | 179.7° |
C05 | C04 | N18 | C17 | 0.3° | 0.5° |
C04 | C05 | C06 | C07 | 179.7° | 180.0° |
C04 | C05 | C06 | C17 | 0.2° | 0.0° |
N18 | C04 | C05 | C06 | 0.1° | 0.3° |
C04 | N18 | C19 | C17 | 179.1° | 179.8° |
C04 | N18 | C19 | C20 | 52.3° | 94.0° |
C04 | N18 | C17 | C06 | 0.4° | 0.5° |
C04 | N18 | C17 | C16 | 179.4° | 179.9° |
N18 | C04 | C05 | H1 | 179.9° | 179.8° |
C04 | N18 | C19 | H9 | 172.9° | 26.0° |
C04 | N18 | C19 | H10 | 68.4° | 146.0° |
C05 | C06 | C17 | N18 | 0.4° | 0.3° |
C05 | C06 | C07 | C17 | 179.5° | 180.0° |
C05 | C06 | C07 | C08 | 179.8° | 180.0° |
C05 | C06 | C17 | C16 | 179.5° | 180.0° |
C05 | C06 | C07 | H2 | 0.2° | 0.1° |
N18 | C19 | C20 | H9 | 120.7° | 120.0° |
N18 | C19 | C20 | H10 | 120.7° | 120.0° |
N18 | C19 | C20 | N21 | 155.4° | 180.0° |
C19 | N18 | C17 | C06 | 179.7° | 179.7° |
C19 | N18 | C17 | C16 | 0.1° | 0.1° |
N18 | C19 | H9 | H10 | 118.0° | 120.0° |
N18 | C19 | C20 | H11 | 83.7° | 60.0° |
N18 | C19 | C20 | H12 | 34.5° | 60.0° |
C17 | N18 | C19 | C20 | 128.6° | 85.8° |
N18 | C17 | C06 | C07 | 180.0° | 179.7° |
N18 | C17 | C06 | C16 | 179.8° | 179.7° |
N18 | C17 | C16 | C15 | 179.6° | 179.6° |
N18 | C17 | C16 | H8 | 0.5° | 0.4° |
C17 | N18 | C19 | H9 | 7.9° | 154.2° |
C17 | N18 | C19 | H10 | 110.7° | 34.2° |
C19 | C20 | N21 | H11 | 120.9° | 120.0° |
C19 | C20 | N21 | H12 | 120.9° | 120.0° |
C19 | C20 | N21 | C22 | 168.1° | 170.0° |
C19 | C20 | N21 | C26 | 43.6° | 66.2° |
C20 | C19 | H9 | H10 | 118.0° | 120.0° |
C19 | C20 | H11 | H12 | 117.3° | 120.1° |
C20 | N21 | C22 | C26 | 125.1° | 123.8° |
C20 | N21 | C22 | C23 | 175.2° | 176.8° |
C20 | N21 | C26 | C25 | 174.1° | 176.8° |
N21 | C20 | C19 | H9 | 34.7° | 60.0° |
N21 | C20 | C19 | H10 | 83.9° | 60.0° |
N21 | C20 | H11 | H12 | 117.3° | 120.0° |
C20 | N21 | C22 | H13 | 54.6° | 56.8° |
C20 | N21 | C22 | H14 | 64.2° | 63.2° |
C20 | N21 | C26 | H19 | 65.5° | 63.2° |
C20 | N21 | C26 | H20 | 53.7° | 56.9° |
N21 | C22 | C23 | H13 | 120.6° | 120.0° |
N21 | C22 | C23 | H14 | 120.6° | 120.0° |
N21 | C22 | C23 | N24 | 50.8° | 58.4° |
C22 | N21 | C26 | C25 | 52.0° | 59.3° |
C22 | N21 | C20 | H11 | 47.2° | 70.0° |
C22 | N21 | C20 | H12 | 71.1° | 50.0° |
N21 | C22 | H13 | H14 | 118.2° | 120.0° |
N21 | C22 | C23 | H15 | 171.2° | 178.4° |
N21 | C22 | C23 | H16 | 69.6° | 61.5° |
C22 | N21 | C26 | H19 | 172.5° | 60.6° |
C22 | N21 | C26 | H20 | 68.4° | 179.3° |
C23 | C22 | N21 | C26 | 50.1° | 59.4° |
C22 | C23 | N24 | H15 | 120.4° | 120.0° |
C22 | C23 | N24 | H16 | 120.4° | 119.9° |
C22 | C23 | N24 | C25 | 52.5° | 59.3° |
C23 | C22 | H13 | H14 | 118.2° | 120.0° |
C22 | C23 | H15 | H16 | 118.8° | 120.1° |
C22 | C23 | N24 | H24 | 67.9° | 64.6° |
C06 | C07 | C08 | H2 | 180.0° | 179.9° |
C07 | C06 | C17 | C16 | 0.2° | 0.0° |
C06 | C07 | C08 | C09 | 180.0° | 180.0° |
C06 | C07 | C08 | C15 | 0.2° | 0.0° |
C07 | C06 | C05 | H1 | 0.3° | 0.0° |
C17 | C06 | C07 | C08 | 0.2° | 0.0° |
C06 | C17 | C16 | C15 | 0.7° | 0.0° |
C17 | C06 | C05 | H1 | 179.8° | 180.0° |
C17 | C06 | C07 | H2 | 179.8° | 179.9° |
C06 | C17 | C16 | H8 | 179.3° | 180.0° |
N21 | C26 | C25 | H19 | 120.4° | 120.0° |
N21 | C26 | C25 | H20 | 120.4° | 120.0° |
N21 | C26 | C25 | N24 | 54.3° | 58.4° |
C26 | N21 | C20 | H11 | 77.3° | 53.8° |
C26 | N21 | C20 | H12 | 164.5° | 173.8° |
C26 | N21 | C22 | H13 | 70.5° | 179.3° |
C26 | N21 | C22 | H14 | 170.7° | 60.6° |
N21 | C26 | C25 | H17 | 66.0° | 61.5° |
N21 | C26 | C25 | H18 | 174.7° | 178.4° |
N21 | C26 | H19 | H20 | 118.8° | 120.1° |
C23 | N24 | C25 | C26 | 54.9° | 59.3° |
C23 | N24 | C25 | H24 | 120.4° | 123.8° |
N24 | C23 | C22 | H13 | 69.8° | 178.4° |
N24 | C23 | C22 | H14 | 171.4° | 61.6° |
N24 | C23 | H15 | H16 | 118.8° | 120.0° |
C23 | N24 | C25 | H17 | 65.4° | 60.7° |
C23 | N24 | C25 | H18 | 175.2° | 179.3° |
C07 | C08 | C09 | C10 | 2.8° | 0.3° |
C07 | C08 | C09 | C15 | 179.8° | 180.0° |
C07 | C08 | C15 | C16 | 0.3° | 0.0° |
C07 | C08 | C09 | C14 | 177.8° | 179.9° |
C07 | C08 | C15 | H7 | 179.7° | 179.9° |
C17 | C16 | C15 | C08 | 0.7° | 0.0° |
C17 | C16 | C15 | H8 | 180.0° | 180.0° |
C17 | C16 | C15 | H7 | 179.2° | 180.0° |
C26 | C25 | N24 | H17 | 120.3° | 120.0° |
C26 | C25 | N24 | H18 | 120.3° | 120.0° |
C26 | C25 | H17 | H18 | 119.0° | 120.0° |
C25 | C26 | H19 | H20 | 118.8° | 120.0° |
C26 | C25 | N24 | H24 | 65.5° | 64.5° |
C25 | N24 | C23 | H15 | 172.9° | 179.3° |
C25 | N24 | C23 | H16 | 67.9° | 60.6° |
N24 | C25 | H17 | H18 | 119.0° | 120.1° |
N24 | C25 | C26 | H19 | 174.7° | 61.6° |
N24 | C25 | C26 | H20 | 66.1° | 178.4° |
C11 | C10 | C09 | H3 | 180.0° | 180.0° |
C11 | C10 | C09 | C08 | 179.9° | 180.0° |
C10 | C11 | N12 | H4 | 180.0° | 179.9° |
C11 | C10 | C09 | C14 | 0.7° | 0.3° |
C10 | C11 | N12 | C13 | 0.2° | 0.3° |
C10 | C09 | C08 | C14 | 179.4° | 179.7° |
C10 | C09 | C08 | C15 | 177.0° | 179.7° |
C09 | C10 | C11 | N12 | 0.5° | 0.0° |
C10 | C09 | C14 | C13 | 0.6° | 0.3° |
C09 | C10 | C11 | H4 | 179.5° | 180.0° |
C10 | C09 | C14 | H6 | 179.5° | 179.7° |
C09 | C08 | C15 | C16 | 179.5° | 180.0° |
C08 | C09 | C14 | C13 | 180.0° | 180.0° |
C09 | C08 | C07 | H2 | 0.0° | 0.0° |
C08 | C09 | C10 | H3 | 0.1° | 0.0° |
C08 | C09 | C14 | H6 | 0.0° | 0.1° |
C09 | C08 | C15 | H7 | 0.5° | 0.1° |
C08 | C15 | C16 | H7 | 180.0° | 180.0° |
C15 | C08 | C09 | C14 | 2.4° | 0.1° |
C15 | C08 | C07 | H2 | 179.8° | 179.9° |
C08 | C15 | C16 | H8 | 179.2° | 180.0° |
C11 | N12 | C13 | C14 | 0.0° | 0.3° |
N12 | C11 | C10 | H3 | 179.5° | 180.0° |
C11 | N12 | C13 | H5 | 180.0° | 179.6° |
C09 | C14 | C13 | N12 | 0.2° | 0.1° |
C09 | C14 | C13 | H6 | 180.0° | 179.9° |
C14 | C09 | C10 | H3 | 179.3° | 179.7° |
C09 | C14 | C13 | H5 | 179.8° | 180.0° |
N12 | C13 | C14 | H5 | 180.0° | 179.9° |
C13 | N12 | C11 | H4 | 179.8° | 179.7° |
N12 | C13 | C14 | H6 | 179.8° | 180.0° |
H3 | C10 | C11 | H4 | 0.5° | 0.1° |
H5 | C13 | C14 | H6 | 0.2° | 0.1° |
H7 | C15 | C16 | H8 | 0.8° | 0.1° |
H9 | C19 | C20 | H11 | 155.6° | 59.9° |
H9 | C19 | C20 | H12 | 86.1° | 180.0° |
H10 | C19 | C20 | H11 | 36.9° | 179.9° |
H10 | C19 | C20 | H12 | 155.2° | 60.0° |
H13 | C22 | C23 | H15 | 50.6° | 61.7° |
H13 | C22 | C23 | H16 | 169.8° | 58.5° |
H14 | C22 | C23 | H15 | 68.2° | 58.4° |
H14 | C22 | C23 | H16 | 51.0° | 178.5° |
H15 | C23 | N24 | H24 | 52.5° | 55.5° |
H16 | C23 | N24 | H24 | 171.7° | 175.5° |
H17 | C25 | C26 | H19 | 54.4° | 178.5° |
H17 | C25 | C26 | H20 | 173.6° | 58.4° |
H17 | C25 | N24 | H24 | 174.2° | 175.5° |
H18 | C25 | C26 | H19 | 65.0° | 58.5° |
H18 | C25 | C26 | H20 | 54.2° | 61.6° |
H18 | C25 | N24 | H24 | 54.8° | 55.5° |