JS0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C13 | C12 | sing | 1.53Å | 1.53Å | |
C13 | C14 | sing | 1.53Å | 1.53Å | |
O11 | C12 | sing | 1.43Å | 1.40Å | |
O11 | C10 | sing | 1.36Å | 1.42Å | |
O01 | C02 | sing | 1.43Å | 1.41Å | |
C14 | N15 | sing | 1.47Å | 1.28Å | |
C16 | N15 | sing | 1.47Å | 1.39Å | |
C16 | C17 | sing | 1.53Å | 1.53Å | |
C10 | C09 | doub | 1.37Å | 1.40Å | Aromatic |
C10 | C24 | sing | 1.41Å | 1.44Å | Aromatic |
C09 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
N25 | C24 | doub | 1.34Å | 1.38Å | Aromatic |
N25 | C03 | sing | 1.31Å | 1.34Å | Aromatic |
C24 | C06 | sing | 1.42Å | 1.36Å | Aromatic |
N15 | C23 | sing | 1.47Å | 1.38Å | |
C02 | C03 | sing | 1.51Å | 1.53Å | |
C17 | N18 | sing | 1.47Å | 1.37Å | |
C08 | C07 | doub | 1.36Å | 1.41Å | Aromatic |
C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
C06 | C07 | sing | 1.41Å | 1.44Å | Aromatic |
C06 | C05 | doub | 1.41Å | 1.43Å | Aromatic |
C04 | C05 | sing | 1.37Å | 1.40Å | Aromatic |
C23 | C22 | sing | 1.53Å | 1.54Å | |
N18 | C22 | sing | 1.47Å | 1.38Å | |
N18 | C19 | sing | 1.47Å | 1.30Å | |
C19 | C20 | sing | 1.47Å | 1.54Å | |
C20 | C21 | trip | 1.17Å | 1.20Å | |
C02 | H1 | sing | 1.09Å | 1.10Å | |
C02 | H2 | sing | 1.09Å | 1.10Å | |
C04 | H3 | sing | 1.08Å | 1.08Å | |
C05 | H4 | sing | 1.08Å | 1.08Å | |
C07 | H5 | sing | 1.08Å | 1.08Å | |
C08 | H6 | sing | 1.08Å | 1.08Å | |
C09 | H7 | sing | 1.08Å | 1.08Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C16 | H14 | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.09Å | 1.10Å | |
C17 | H16 | sing | 1.09Å | 1.10Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C19 | H18 | sing | 1.09Å | 1.10Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C21 | H20 | sing | 1.05Å | 1.06Å | |
C22 | H21 | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C23 | H23 | sing | 1.09Å | 1.10Å | |
C23 | H24 | sing | 1.09Å | 1.10Å | |
O01 | H27 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C13 | C14 | 104.0° | 109.5° |
C13 | C12 | O11 | 104.8° | 109.5° |
C13 | C12 | H8 | 110.6° | 109.4° |
C13 | C12 | H9 | 110.6° | 109.5° |
C12 | C13 | H10 | 110.8° | 109.5° |
C12 | C13 | H11 | 110.8° | 109.4° |
C13 | C14 | N15 | 111.8° | 109.5° |
C14 | C13 | H10 | 110.8° | 109.5° |
C14 | C13 | H11 | 110.8° | 109.5° |
C13 | C14 | H12 | 108.9° | 109.5° |
C13 | C14 | H13 | 108.9° | 109.5° |
C12 | O11 | C10 | 114.5° | 117.0° |
O11 | C12 | H8 | 110.6° | 109.5° |
O11 | C12 | H9 | 110.6° | 109.5° |
O11 | C10 | C09 | 122.2° | 120.2° |
O11 | C10 | C24 | 116.6° | 120.2° |
O01 | C02 | C03 | 99.4° | 109.5° |
O01 | C02 | H1 | 112.0° | 109.5° |
O01 | C02 | H2 | 112.0° | 109.5° |
C02 | O01 | H27 | 109.5° | 114.0° |
C14 | N15 | C16 | 108.5° | 111.0° |
C14 | N15 | C23 | 104.3° | 111.0° |
N15 | C14 | H12 | 108.9° | 109.5° |
N15 | C14 | H13 | 108.9° | 109.5° |
N15 | C16 | C17 | 112.7° | 109.4° |
C16 | N15 | C23 | 114.7° | 110.8° |
N15 | C16 | H14 | 108.6° | 109.6° |
N15 | C16 | H15 | 108.6° | 109.5° |
C16 | C17 | N18 | 111.0° | 109.3° |
C17 | C16 | H14 | 108.7° | 109.5° |
C17 | C16 | H15 | 108.7° | 109.5° |
C16 | C17 | H16 | 109.1° | 109.4° |
C16 | C17 | H17 | 109.1° | 109.5° |
C09 | C10 | C24 | 121.1° | 119.6° |
C10 | C09 | C08 | 118.6° | 121.0° |
C10 | C09 | H7 | 120.7° | 119.5° |
C10 | C24 | N25 | 118.6° | 121.1° |
C10 | C24 | C06 | 119.8° | 119.1° |
C09 | C08 | C07 | 120.9° | 121.0° |
C09 | C08 | H6 | 119.6° | 119.5° |
C08 | C09 | H7 | 120.7° | 119.6° |
C24 | N25 | C03 | 121.6° | 121.3° |
N25 | C24 | C06 | 121.6° | 119.9° |
N25 | C03 | C02 | 119.3° | 119.1° |
N25 | C03 | C04 | 118.9° | 121.7° |
C24 | C06 | C07 | 120.0° | 119.6° |
C24 | C06 | C05 | 119.1° | 119.0° |
N15 | C23 | C22 | 118.3° | 109.4° |
N15 | C23 | H23 | 107.2° | 109.4° |
N15 | C23 | H24 | 107.2° | 109.5° |
C02 | C03 | C04 | 121.6° | 119.1° |
C03 | C02 | H1 | 111.9° | 109.4° |
C03 | C02 | H2 | 111.9° | 109.5° |
C17 | N18 | C22 | 113.5° | 110.9° |
C17 | N18 | C19 | 111.4° | 111.0° |
N18 | C17 | H16 | 109.1° | 109.5° |
N18 | C17 | H17 | 109.1° | 109.5° |
C08 | C07 | C06 | 119.6° | 119.7° |
C08 | C07 | H5 | 120.2° | 120.1° |
C07 | C08 | H6 | 119.6° | 119.5° |
C03 | C04 | C05 | 121.3° | 119.9° |
C03 | C04 | H3 | 119.3° | 120.1° |
C07 | C06 | C05 | 121.0° | 121.4° |
C06 | C07 | H5 | 120.2° | 120.1° |
C06 | C05 | C04 | 117.4° | 118.1° |
C06 | C05 | H4 | 121.3° | 120.9° |
C05 | C04 | H3 | 119.4° | 120.0° |
C04 | C05 | H4 | 121.3° | 120.9° |
C23 | C22 | N18 | 116.7° | 109.4° |
C23 | C22 | H21 | 107.7° | 109.4° |
C23 | C22 | H22 | 107.6° | 109.5° |
C22 | C23 | H23 | 107.2° | 109.5° |
C22 | C23 | H24 | 107.2° | 109.5° |
C22 | N18 | C19 | 111.8° | 111.0° |
N18 | C22 | H21 | 107.6° | 109.5° |
N18 | C22 | H22 | 107.6° | 109.6° |
N18 | C19 | C20 | 112.9° | 109.5° |
N18 | C19 | H18 | 108.6° | 109.5° |
N18 | C19 | H19 | 108.6° | 109.5° |
C19 | C20 | C21 | 179.5° | 180.0° |
C20 | C19 | H18 | 108.6° | 109.5° |
C20 | C19 | H19 | 108.6° | 109.5° |
C20 | C21 | H20 | 180.0° | 179.9° |
H1 | C02 | H2 | 109.5° | 109.4° |
H8 | C12 | H9 | 109.5° | 109.5° |
H10 | C13 | H11 | 109.5° | 109.4° |
H12 | C14 | H13 | 109.5° | 109.4° |
H14 | C16 | H15 | 109.5° | 109.5° |
H16 | C17 | H17 | 109.5° | 109.5° |
H18 | C19 | H19 | 109.5° | 109.5° |
H21 | C22 | H22 | 109.4° | 109.5° |
H23 | C23 | H24 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C13 | C14 | H10 | 119.1° | 120.1° |
C12 | C13 | C14 | H11 | 119.1° | 120.0° |
C13 | C12 | O11 | H8 | 119.3° | 120.0° |
C13 | C12 | O11 | H9 | 119.2° | 120.0° |
C13 | C12 | O11 | C10 | 166.3° | 180.0° |
C12 | C13 | C14 | N15 | 110.0° | 180.0° |
C13 | C12 | H8 | H9 | 122.1° | 120.0° |
C12 | C13 | H10 | H11 | 122.5° | 120.0° |
C12 | C13 | C14 | H12 | 129.6° | 60.0° |
C12 | C13 | C14 | H13 | 10.3° | 60.0° |
C14 | C13 | C12 | O11 | 130.1° | 180.0° |
C13 | C14 | N15 | H12 | 120.4° | 120.1° |
C13 | C14 | N15 | H13 | 120.4° | 120.0° |
C13 | C14 | N15 | C16 | 87.1° | 170.0° |
C13 | C14 | N15 | C23 | 150.2° | 66.2° |
C14 | C13 | C12 | H8 | 10.8° | 60.0° |
C14 | C13 | C12 | H9 | 110.7° | 60.0° |
C14 | C13 | H10 | H11 | 122.5° | 120.0° |
C13 | C14 | H12 | H13 | 118.9° | 120.0° |
C12 | O11 | C10 | C09 | 31.5° | 0.0° |
C12 | O11 | C10 | C24 | 149.6° | 180.0° |
O11 | C12 | H8 | H9 | 122.2° | 120.1° |
O11 | C12 | C13 | H10 | 10.9° | 59.9° |
O11 | C12 | C13 | H11 | 110.8° | 60.0° |
O11 | C10 | C09 | C24 | 178.9° | 180.0° |
O11 | C10 | C09 | C08 | 179.0° | 180.0° |
O11 | C10 | C24 | N25 | 0.8° | 0.3° |
O11 | C10 | C24 | C06 | 178.9° | 180.0° |
O11 | C10 | C09 | H7 | 1.0° | 0.0° |
C10 | O11 | C12 | H8 | 47.0° | 60.0° |
C10 | O11 | C12 | H9 | 74.5° | 60.0° |
O01 | C02 | C03 | N25 | 84.3° | 179.7° |
O01 | C02 | C03 | H1 | 118.3° | 120.0° |
O01 | C02 | C03 | H2 | 118.4° | 120.0° |
O01 | C02 | C03 | C04 | 90.7° | 0.0° |
O01 | C02 | H1 | H2 | 124.8° | 120.1° |
C14 | N15 | C16 | C23 | 116.1° | 123.8° |
C14 | N15 | C16 | C17 | 161.2° | 176.8° |
C14 | N15 | C23 | C22 | 146.3° | 176.8° |
N15 | C14 | C13 | H10 | 9.1° | 60.0° |
N15 | C14 | C13 | H11 | 130.8° | 60.0° |
N15 | C14 | H12 | H13 | 118.9° | 120.0° |
C14 | N15 | C16 | H14 | 78.3° | 63.2° |
C14 | N15 | C16 | H15 | 40.7° | 56.9° |
C14 | N15 | C23 | H23 | 25.0° | 56.8° |
C14 | N15 | C23 | H24 | 92.5° | 63.2° |
N15 | C16 | C17 | H14 | 120.5° | 120.1° |
N15 | C16 | C17 | H15 | 120.5° | 120.0° |
N15 | C16 | C17 | N18 | 60.1° | 58.4° |
C16 | N15 | C23 | C22 | 27.8° | 59.3° |
C16 | N15 | C14 | H12 | 33.3° | 50.0° |
C16 | N15 | C14 | H13 | 152.6° | 70.0° |
N15 | C16 | H14 | H15 | 118.5° | 120.1° |
N15 | C16 | C17 | H16 | 60.2° | 61.5° |
N15 | C16 | C17 | H17 | 179.7° | 178.4° |
C16 | N15 | C23 | H23 | 93.5° | 179.3° |
C16 | N15 | C23 | H24 | 149.1° | 60.7° |
C17 | C16 | N15 | C23 | 45.1° | 59.3° |
C16 | C17 | N18 | H16 | 120.2° | 119.9° |
C16 | C17 | N18 | H17 | 120.2° | 120.0° |
C16 | C17 | N18 | C22 | 54.6° | 59.3° |
C16 | C17 | N18 | C19 | 178.2° | 176.8° |
C17 | C16 | H14 | H15 | 118.5° | 120.0° |
C16 | C17 | H16 | H17 | 119.3° | 120.0° |
C10 | C09 | C08 | H7 | 180.0° | 179.9° |
C09 | C10 | C24 | N25 | 179.8° | 179.8° |
C09 | C10 | C24 | C06 | 0.1° | 0.0° |
C10 | C09 | C08 | C07 | 0.2° | 0.1° |
C10 | C09 | C08 | H6 | 179.9° | 180.0° |
C24 | C10 | C09 | C08 | 0.1° | 0.0° |
C10 | C24 | N25 | C06 | 179.7° | 179.8° |
C10 | C24 | N25 | C03 | 179.6° | 179.7° |
C10 | C24 | C06 | C07 | 0.1° | 0.0° |
C10 | C24 | C06 | C05 | 180.0° | 180.0° |
C24 | C10 | C09 | H7 | 179.9° | 180.0° |
C09 | C08 | C07 | H6 | 180.0° | 179.9° |
C09 | C08 | C07 | C06 | 0.1° | 0.2° |
C09 | C08 | C07 | H5 | 179.9° | 179.9° |
C24 | N25 | C03 | C02 | 176.6° | 179.8° |
C24 | N25 | C03 | C04 | 1.4° | 0.5° |
N25 | C24 | C06 | C07 | 179.8° | 179.8° |
N25 | C24 | C06 | C05 | 0.3° | 0.3° |
C03 | N25 | C24 | C06 | 0.7° | 0.5° |
N25 | C03 | C02 | C04 | 175.1° | 179.7° |
N25 | C03 | C04 | C05 | 1.7° | 0.3° |
N25 | C03 | C02 | H1 | 157.3° | 60.2° |
N25 | C03 | C02 | H2 | 34.0° | 59.7° |
N25 | C03 | C04 | H3 | 178.3° | 179.8° |
C24 | C06 | C07 | C08 | 0.0° | 0.1° |
C24 | C06 | C07 | C05 | 179.8° | 180.0° |
C24 | C06 | C05 | C04 | 0.6° | 0.0° |
C24 | C06 | C05 | H4 | 179.4° | 179.9° |
C24 | C06 | C07 | H5 | 180.0° | 180.0° |
N15 | C23 | C22 | H23 | 121.3° | 119.9° |
N15 | C23 | C22 | H24 | 121.3° | 120.0° |
N15 | C23 | C22 | N18 | 23.0° | 58.5° |
C23 | N15 | C14 | H12 | 89.4° | 173.7° |
C23 | N15 | C14 | H13 | 29.9° | 53.8° |
C23 | N15 | C16 | H14 | 165.6° | 60.7° |
C23 | N15 | C16 | H15 | 75.4° | 179.3° |
N15 | C23 | C22 | H21 | 144.0° | 178.4° |
N15 | C23 | C22 | H22 | 98.1° | 61.6° |
N15 | C23 | H23 | H24 | 116.0° | 120.0° |
C02 | C03 | C04 | C05 | 176.8° | 180.0° |
C03 | C02 | H1 | H2 | 124.7° | 120.0° |
C02 | C03 | C04 | H3 | 3.2° | 0.1° |
C03 | C02 | O01 | H27 | 180.0° | 179.9° |
C17 | N18 | C22 | C23 | 37.3° | 59.4° |
C17 | N18 | C22 | C19 | 127.0° | 123.8° |
C17 | N18 | C19 | C20 | 49.9° | 170.0° |
N18 | C17 | C16 | H14 | 179.4° | 61.6° |
N18 | C17 | C16 | H15 | 60.4° | 178.4° |
N18 | C17 | H16 | H17 | 119.3° | 120.1° |
C17 | N18 | C19 | H18 | 70.6° | 50.0° |
C17 | N18 | C19 | H19 | 170.5° | 70.0° |
C17 | N18 | C22 | H21 | 158.4° | 179.2° |
C17 | N18 | C22 | H22 | 83.7° | 60.6° |
C08 | C07 | C06 | H5 | 180.0° | 179.9° |
C08 | C07 | C06 | C05 | 179.9° | 179.9° |
C07 | C08 | C09 | H7 | 179.8° | 179.9° |
C03 | C04 | C05 | C06 | 1.3° | 0.0° |
C03 | C04 | C05 | H3 | 180.0° | 180.0° |
C04 | C03 | C02 | H1 | 27.6° | 120.0° |
C04 | C03 | C02 | H2 | 150.9° | 120.0° |
C03 | C04 | C05 | H4 | 178.7° | 179.9° |
C07 | C06 | C05 | C04 | 179.6° | 180.0° |
C07 | C06 | C05 | H4 | 0.4° | 0.0° |
C06 | C07 | C08 | H6 | 179.9° | 180.0° |
C06 | C05 | C04 | H4 | 180.0° | 180.0° |
C06 | C05 | C04 | H3 | 178.7° | 180.0° |
C05 | C06 | C07 | H5 | 0.1° | 0.0° |
C23 | C22 | N18 | H21 | 121.1° | 119.9° |
C23 | C22 | N18 | H22 | 121.1° | 120.0° |
C23 | C22 | N18 | C19 | 164.4° | 176.8° |
C23 | C22 | H21 | H22 | 116.7° | 120.0° |
C22 | C23 | H23 | H24 | 116.0° | 120.1° |
C22 | N18 | C19 | C20 | 78.2° | 66.2° |
C22 | N18 | C17 | H16 | 65.6° | 60.6° |
C22 | N18 | C17 | H17 | 174.8° | 179.3° |
C22 | N18 | C19 | H18 | 161.2° | 173.7° |
C22 | N18 | C19 | H19 | 42.3° | 53.8° |
N18 | C22 | H21 | H22 | 116.7° | 120.1° |
N18 | C22 | C23 | H23 | 98.3° | 178.4° |
N18 | C22 | C23 | H24 | 144.3° | 61.5° |
N18 | C19 | C20 | H18 | 120.5° | 120.0° |
N18 | C19 | C20 | H19 | 120.5° | 120.0° |
N18 | C19 | C20 | C21 | 62.1° | 36.0° |
C19 | N18 | C17 | H16 | 61.6° | 63.3° |
C19 | N18 | C17 | H17 | 57.9° | 56.9° |
N18 | C19 | H18 | H19 | 118.4° | 120.0° |
C19 | N18 | C22 | H21 | 74.6° | 56.9° |
C19 | N18 | C22 | H22 | 43.3° | 63.2° |
C20 | C19 | H18 | H19 | 118.4° | 120.0° |
C19 | C20 | C21 | H20 | 140.7° | 138.9° |
C21 | C20 | C19 | H18 | 58.5° | 84.0° |
C21 | C20 | C19 | H19 | 177.4° | 156.0° |
H1 | C02 | O01 | H27 | 61.7° | 60.0° |
H2 | C02 | O01 | H27 | 61.7° | 60.0° |
H3 | C04 | C05 | H4 | 1.3° | 0.0° |
H5 | C07 | C08 | H6 | 0.1° | 0.0° |
H6 | C08 | C09 | H7 | 0.2° | 0.1° |
H8 | C12 | C13 | H10 | 108.3° | 60.0° |
H8 | C12 | C13 | H11 | 129.9° | 180.0° |
H9 | C12 | C13 | H10 | 130.2° | 180.0° |
H9 | C12 | C13 | H11 | 8.4° | 60.1° |
H10 | C13 | C14 | H12 | 111.3° | 180.0° |
H10 | C13 | C14 | H13 | 129.4° | 60.0° |
H11 | C13 | C14 | H12 | 10.5° | 60.0° |
H11 | C13 | C14 | H13 | 108.8° | 180.0° |
H14 | C16 | C17 | H16 | 60.3° | 178.4° |
H14 | C16 | C17 | H17 | 59.2° | 58.3° |
H15 | C16 | C17 | H16 | 179.4° | 58.4° |
H15 | C16 | C17 | H17 | 59.9° | 61.6° |
H21 | C22 | C23 | H23 | 22.8° | 61.7° |
H21 | C22 | C23 | H24 | 94.7° | 58.3° |
H22 | C22 | C23 | H23 | 140.7° | 58.3° |
H22 | C22 | C23 | H24 | 23.2° | 178.4° |