J1M
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O29 | N28 | sing | 1.42Å | 1.43Å | |
N28 | C26 | sing | 1.35Å | 1.36Å | |
O27 | C26 | doub | 1.21Å | 1.21Å | |
C26 | C02 | sing | 1.51Å | 1.53Å | |
O32 | S30 | doub | 1.42Å | 1.59Å | |
O33 | S30 | doub | 1.42Å | 1.61Å | |
C04 | N05 | sing | 1.46Å | 1.47Å | |
C04 | C03 | sing | 1.53Å | 1.55Å | |
S30 | C02 | sing | 1.81Å | 1.87Å | |
S30 | C31 | sing | 1.81Å | 1.83Å | |
C02 | C03 | sing | 1.53Å | 1.55Å | |
C02 | C01 | sing | 1.53Å | 1.53Å | |
N05 | C06 | sing | 1.36Å | 1.37Å | |
N05 | C10 | sing | 1.35Å | 1.39Å | |
C06 | C07 | doub | 1.35Å | 1.34Å | |
O11 | C10 | doub | 1.22Å | 1.23Å | |
C10 | C09 | sing | 1.40Å | 1.44Å | |
C07 | C08 | sing | 1.41Å | 1.44Å | |
C09 | C08 | doub | 1.39Å | 1.35Å | |
C08 | C12 | sing | 1.48Å | 1.49Å | |
C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
C15 | O16 | sing | 1.36Å | 1.39Å | |
C17 | O16 | sing | 1.43Å | 1.45Å | |
C17 | C18 | sing | 1.51Å | 1.51Å | |
C23 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
C14 | H1 | sing | 1.08Å | 1.08Å | |
C17 | H2 | sing | 1.09Å | 1.10Å | |
C17 | H3 | sing | 1.09Å | 1.10Å | |
C20 | H4 | sing | 1.08Å | 1.08Å | |
C21 | H5 | sing | 1.08Å | 1.08Å | |
C23 | H6 | sing | 1.08Å | 1.08Å | |
C24 | H7 | sing | 1.08Å | 1.08Å | |
C25 | H8 | sing | 1.08Å | 1.08Å | |
O29 | H9 | sing | 0.97Å | 0.95Å | |
C01 | H10 | sing | 1.09Å | 1.10Å | |
C01 | H11 | sing | 1.09Å | 1.10Å | |
C01 | H12 | sing | 1.09Å | 1.10Å | |
C03 | H13 | sing | 1.09Å | 1.10Å | |
C03 | H14 | sing | 1.09Å | 1.10Å | |
C04 | H15 | sing | 1.09Å | 1.10Å | |
C04 | H16 | sing | 1.09Å | 1.10Å | |
C06 | H17 | sing | 1.08Å | 1.08Å | |
C07 | H18 | sing | 1.08Å | 1.08Å | |
C09 | H19 | sing | 1.08Å | 1.08Å | |
C13 | H20 | sing | 1.08Å | 1.08Å | |
C19 | H21 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C31 | H23 | sing | 1.09Å | 1.10Å | |
C31 | H24 | sing | 1.09Å | 1.10Å | |
C31 | H25 | sing | 1.09Å | 1.10Å | |
N28 | H26 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O29 | N28 | C26 | 114.0° | 120.0° |
N28 | O29 | H9 | 109.5° | 114.0° |
O29 | N28 | H26 | 123.0° | 120.0° |
N28 | C26 | O27 | 124.0° | 120.0° |
N28 | C26 | C02 | 114.2° | 120.0° |
C26 | N28 | H26 | 123.0° | 120.0° |
O27 | C26 | C02 | 121.8° | 120.0° |
C26 | C02 | S30 | 109.5° | 109.4° |
C26 | C02 | C03 | 111.8° | 109.5° |
C26 | C02 | C01 | 112.1° | 109.5° |
O32 | S30 | O33 | 117.6° | 119.2° |
O32 | S30 | C02 | 107.5° | 108.6° |
O32 | S30 | C31 | 110.5° | 108.6° |
O33 | S30 | C02 | 106.2° | 108.5° |
O33 | S30 | C31 | 108.5° | 108.6° |
N05 | C04 | C03 | 109.4° | 109.5° |
C04 | N05 | C06 | 121.1° | 119.4° |
C04 | N05 | C10 | 116.7° | 119.4° |
N05 | C04 | H15 | 109.5° | 109.5° |
N05 | C04 | H16 | 109.5° | 109.4° |
C04 | C03 | C02 | 113.0° | 109.5° |
C04 | C03 | H13 | 108.6° | 109.5° |
C04 | C03 | H14 | 108.6° | 109.5° |
C03 | C04 | H15 | 109.5° | 109.5° |
C03 | C04 | H16 | 109.5° | 109.5° |
C02 | S30 | C31 | 105.9° | 101.9° |
S30 | C02 | C03 | 104.8° | 109.4° |
S30 | C02 | C01 | 107.5° | 109.5° |
S30 | C31 | H23 | 109.5° | 109.5° |
S30 | C31 | H24 | 109.5° | 109.5° |
S30 | C31 | H25 | 109.5° | 109.5° |
C03 | C02 | C01 | 110.7° | 109.5° |
C02 | C03 | H13 | 108.6° | 109.5° |
C02 | C03 | H14 | 108.6° | 109.4° |
C02 | C01 | H10 | 109.5° | 109.5° |
C02 | C01 | H11 | 109.5° | 109.5° |
C02 | C01 | H12 | 109.4° | 109.5° |
C06 | N05 | C10 | 122.2° | 121.2° |
N05 | C06 | C07 | 122.2° | 121.0° |
N05 | C06 | H17 | 118.9° | 119.5° |
N05 | C10 | O11 | 119.9° | 119.9° |
N05 | C10 | C09 | 115.2° | 120.2° |
C06 | C07 | C08 | 118.8° | 119.8° |
C07 | C06 | H17 | 118.9° | 119.6° |
C06 | C07 | H18 | 120.6° | 120.1° |
O11 | C10 | C09 | 124.9° | 119.9° |
C10 | C09 | C08 | 122.4° | 119.1° |
C10 | C09 | H19 | 118.8° | 120.5° |
C07 | C08 | C09 | 119.3° | 118.9° |
C07 | C08 | C12 | 119.2° | 120.5° |
C08 | C07 | H18 | 120.6° | 120.1° |
C09 | C08 | C12 | 121.5° | 120.6° |
C08 | C09 | H19 | 118.8° | 120.5° |
C08 | C12 | C13 | 120.5° | 120.1° |
C08 | C12 | C25 | 120.7° | 120.1° |
C12 | C13 | C14 | 120.6° | 120.0° |
C13 | C12 | C25 | 118.9° | 119.9° |
C12 | C13 | H20 | 119.7° | 120.0° |
C13 | C14 | C15 | 120.0° | 120.1° |
C13 | C14 | H1 | 120.0° | 120.0° |
C14 | C13 | H20 | 119.7° | 120.1° |
C12 | C25 | C24 | 120.5° | 119.9° |
C12 | C25 | H8 | 119.8° | 120.1° |
C14 | C15 | C24 | 120.1° | 120.1° |
C14 | C15 | O16 | 119.6° | 119.9° |
C15 | C14 | H1 | 120.0° | 119.9° |
C25 | C24 | C15 | 120.0° | 120.1° |
C25 | C24 | H7 | 120.0° | 120.0° |
C24 | C25 | H8 | 119.7° | 120.0° |
C24 | C15 | O16 | 120.4° | 120.0° |
C15 | C24 | H7 | 120.0° | 119.9° |
C15 | O16 | C17 | 116.4° | 117.0° |
O16 | C17 | C18 | 109.4° | 109.5° |
O16 | C17 | H2 | 109.5° | 109.5° |
O16 | C17 | H3 | 109.5° | 109.5° |
C17 | C18 | C23 | 119.3° | 120.0° |
C17 | C18 | C19 | 121.1° | 120.0° |
C18 | C17 | H2 | 109.5° | 109.4° |
C18 | C17 | H3 | 109.5° | 109.5° |
C18 | C23 | C22 | 120.3° | 120.0° |
C23 | C18 | C19 | 119.6° | 120.1° |
C18 | C23 | H6 | 119.8° | 120.1° |
C23 | C22 | C21 | 120.0° | 120.0° |
C22 | C23 | H6 | 119.8° | 120.0° |
C23 | C22 | H22 | 120.0° | 120.0° |
C18 | C19 | C20 | 120.0° | 120.0° |
C18 | C19 | H21 | 120.0° | 120.0° |
C22 | C21 | C20 | 119.7° | 120.0° |
C22 | C21 | H5 | 120.2° | 120.0° |
C21 | C22 | H22 | 120.0° | 120.0° |
C19 | C20 | C21 | 120.4° | 120.0° |
C19 | C20 | H4 | 119.8° | 120.0° |
C20 | C19 | H21 | 120.0° | 120.0° |
C21 | C20 | H4 | 119.8° | 120.0° |
C20 | C21 | H5 | 120.2° | 120.0° |
H2 | C17 | H3 | 109.4° | 109.5° |
H10 | C01 | H11 | 109.4° | 109.4° |
H10 | C01 | H12 | 109.5° | 109.5° |
H11 | C01 | H12 | 109.5° | 109.5° |
H13 | C03 | H14 | 109.4° | 109.5° |
H15 | C04 | H16 | 109.5° | 109.4° |
H23 | C31 | H24 | 109.4° | 109.5° |
H23 | C31 | H25 | 109.5° | 109.5° |
H24 | C31 | H25 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O29 | N28 | C26 | H26 | 180.0° | 180.0° |
O29 | N28 | C26 | O27 | 1.0° | 0.0° |
O29 | N28 | C26 | C02 | 179.8° | 179.9° |
N28 | C26 | O27 | C02 | 178.7° | 179.9° |
N28 | C26 | C02 | S30 | 9.2° | 45.0° |
N28 | C26 | C02 | C03 | 124.9° | 165.0° |
N28 | C26 | C02 | C01 | 110.1° | 75.0° |
C26 | N28 | O29 | H9 | 0.5° | 180.0° |
O27 | C26 | C02 | S30 | 172.0° | 135.0° |
O27 | C26 | C02 | C03 | 56.3° | 15.1° |
O27 | C26 | C02 | C01 | 68.7° | 104.9° |
O27 | C26 | N28 | H26 | 179.0° | 179.9° |
C26 | C02 | S30 | O32 | 49.7° | 179.1° |
C26 | C02 | S30 | O33 | 77.0° | 49.8° |
C26 | C02 | C03 | C04 | 38.6° | 174.5° |
C26 | C02 | S30 | C03 | 120.1° | 120.0° |
C26 | C02 | S30 | C01 | 122.1° | 120.0° |
C26 | C02 | S30 | C31 | 167.8° | 64.7° |
C26 | C02 | C03 | C01 | 125.8° | 120.1° |
C26 | C02 | C01 | H10 | 180.0° | 60.0° |
C26 | C02 | C01 | H11 | 60.0° | 180.0° |
C26 | C02 | C01 | H12 | 60.0° | 60.0° |
C26 | C02 | C03 | H13 | 159.1° | 65.5° |
C26 | C02 | C03 | H14 | 82.0° | 54.5° |
C02 | C26 | N28 | H26 | 0.3° | 0.0° |
O32 | S30 | O33 | C02 | 120.3° | 124.9° |
O32 | S30 | O33 | C31 | 126.2° | 125.0° |
O32 | S30 | C02 | C31 | 118.1° | 114.5° |
O32 | S30 | C02 | C03 | 70.3° | 59.2° |
O32 | S30 | C02 | C01 | 171.8° | 60.8° |
O32 | S30 | C31 | H23 | 180.0° | 65.5° |
O32 | S30 | C31 | H24 | 60.0° | 174.5° |
O32 | S30 | C31 | H25 | 60.0° | 54.5° |
O33 | S30 | C02 | C31 | 115.2° | 114.5° |
O33 | S30 | C02 | C03 | 163.0° | 169.8° |
O33 | S30 | C02 | C01 | 45.1° | 70.2° |
O33 | S30 | C31 | H23 | 49.7° | 65.5° |
O33 | S30 | C31 | H24 | 70.3° | 54.5° |
O33 | S30 | C31 | H25 | 169.7° | 174.4° |
N05 | C04 | C03 | H15 | 120.0° | 120.0° |
N05 | C04 | C03 | H16 | 120.0° | 120.0° |
N05 | C04 | C03 | C02 | 173.4° | 174.4° |
C04 | N05 | C06 | C10 | 177.6° | 179.4° |
C04 | N05 | C06 | C07 | 178.6° | 180.0° |
C04 | N05 | C10 | O11 | 1.6° | 0.3° |
C04 | N05 | C10 | C09 | 178.7° | 180.0° |
N05 | C04 | C03 | H13 | 66.1° | 65.5° |
N05 | C04 | C03 | H14 | 52.8° | 54.5° |
N05 | C04 | H15 | H16 | 120.0° | 120.0° |
C04 | N05 | C06 | H17 | 1.4° | 0.3° |
C04 | C03 | C02 | S30 | 79.9° | 65.6° |
C04 | C03 | C02 | H13 | 120.5° | 120.0° |
C04 | C03 | C02 | H14 | 120.5° | 120.0° |
C04 | C03 | C02 | C01 | 164.4° | 54.4° |
C03 | C04 | N05 | C06 | 89.1° | 90.0° |
C03 | C04 | N05 | C10 | 88.6° | 89.5° |
C04 | C03 | H13 | H14 | 118.4° | 120.0° |
C03 | C04 | H15 | H16 | 120.0° | 120.0° |
S30 | C02 | C03 | C01 | 115.7° | 120.0° |
S30 | C02 | C01 | H10 | 59.6° | 60.0° |
S30 | C02 | C01 | H11 | 179.6° | 60.0° |
S30 | C02 | C01 | H12 | 60.5° | 180.0° |
S30 | C02 | C03 | H13 | 40.6° | 54.5° |
S30 | C02 | C03 | H14 | 159.5° | 174.4° |
C02 | S30 | C31 | H23 | 63.9° | 180.0° |
C02 | S30 | C31 | H24 | 176.1° | 60.0° |
C02 | S30 | C31 | H25 | 56.1° | 60.0° |
C31 | S30 | C02 | C03 | 47.8° | 55.3° |
C31 | S30 | C02 | C01 | 70.1° | 175.3° |
S30 | C31 | H23 | H24 | 120.0° | 120.0° |
S30 | C31 | H23 | H25 | 120.0° | 120.0° |
S30 | C31 | H24 | H25 | 120.0° | 120.0° |
C03 | C02 | C01 | H10 | 54.4° | 179.9° |
C03 | C02 | C01 | H11 | 65.6° | 60.0° |
C03 | C02 | C01 | H12 | 174.4° | 60.0° |
C02 | C03 | H13 | H14 | 118.4° | 119.9° |
C02 | C03 | C04 | H15 | 53.4° | 54.4° |
C02 | C03 | C04 | H16 | 66.6° | 65.6° |
C02 | C01 | H10 | H11 | 120.0° | 120.0° |
C02 | C01 | H10 | H12 | 120.0° | 120.0° |
C02 | C01 | H11 | H12 | 120.0° | 120.0° |
C01 | C02 | C03 | H13 | 75.1° | 174.5° |
C01 | C02 | C03 | H14 | 43.9° | 65.6° |
N05 | C06 | C07 | H17 | 180.0° | 179.7° |
C06 | N05 | C10 | O11 | 179.3° | 179.7° |
C06 | N05 | C10 | C09 | 1.1° | 0.5° |
N05 | C06 | C07 | C08 | 0.3° | 0.3° |
C06 | N05 | C04 | H15 | 30.9° | 30.1° |
C06 | N05 | C04 | H16 | 150.9° | 150.0° |
N05 | C06 | C07 | H18 | 179.7° | 179.7° |
C10 | N05 | C06 | C07 | 1.1° | 0.6° |
N05 | C10 | O11 | C09 | 179.6° | 179.7° |
N05 | C10 | C09 | C08 | 0.4° | 0.3° |
C10 | N05 | C04 | H15 | 151.4° | 150.5° |
C10 | N05 | C04 | H16 | 31.4° | 30.5° |
C10 | N05 | C06 | H17 | 179.0° | 179.8° |
N05 | C10 | C09 | H19 | 179.6° | 179.8° |
C06 | C07 | C08 | H18 | 180.0° | 179.9° |
C06 | C07 | C08 | C09 | 0.4° | 0.1° |
C06 | C07 | C08 | C12 | 179.6° | 179.9° |
O11 | C10 | C09 | C08 | 180.0° | 180.0° |
O11 | C10 | C09 | H19 | 0.1° | 0.1° |
C10 | C09 | C08 | C07 | 0.3° | 0.1° |
C10 | C09 | C08 | H19 | 180.0° | 179.9° |
C10 | C09 | C08 | C12 | 179.5° | 179.9° |
C07 | C08 | C09 | C12 | 179.2° | 180.0° |
C07 | C08 | C12 | C13 | 34.0° | 65.3° |
C07 | C08 | C12 | C25 | 145.4° | 115.0° |
C08 | C07 | C06 | H17 | 179.7° | 180.0° |
C07 | C08 | C09 | H19 | 179.7° | 180.0° |
C09 | C08 | C12 | C13 | 146.8° | 114.7° |
C09 | C08 | C12 | C25 | 33.9° | 65.0° |
C09 | C08 | C07 | H18 | 179.7° | 180.0° |
C08 | C12 | C13 | C25 | 179.3° | 179.7° |
C08 | C12 | C13 | C14 | 179.8° | 179.7° |
C08 | C12 | C25 | C24 | 179.7° | 180.0° |
C08 | C12 | C25 | H8 | 0.3° | 0.0° |
C12 | C08 | C07 | H18 | 0.4° | 0.0° |
C12 | C08 | C09 | H19 | 0.5° | 0.0° |
C08 | C12 | C13 | H20 | 0.1° | 0.3° |
C12 | C13 | C14 | H20 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 0.4° | 0.0° |
C13 | C12 | C25 | C24 | 0.4° | 0.3° |
C12 | C13 | C14 | H1 | 179.6° | 179.7° |
C13 | C12 | C25 | H8 | 179.6° | 179.6° |
C14 | C13 | C12 | C25 | 0.5° | 0.0° |
C13 | C14 | C15 | H1 | 180.0° | 179.7° |
C13 | C14 | C15 | C24 | 0.2° | 0.2° |
C13 | C14 | C15 | O16 | 180.0° | 179.7° |
C12 | C25 | C24 | H8 | 180.0° | 180.0° |
C12 | C25 | C24 | C15 | 0.2° | 0.6° |
C12 | C25 | C24 | H7 | 179.8° | 180.0° |
C25 | C12 | C13 | H20 | 179.5° | 180.0° |
C14 | C15 | C24 | C25 | 0.1° | 0.5° |
C14 | C15 | C24 | O16 | 179.8° | 180.0° |
C14 | C15 | O16 | C17 | 2.7° | 180.0° |
C14 | C15 | C24 | H7 | 179.9° | 180.0° |
C15 | C14 | C13 | H20 | 179.6° | 180.0° |
C25 | C24 | C15 | H7 | 180.0° | 179.4° |
C25 | C24 | C15 | O16 | 179.9° | 179.4° |
C24 | C15 | O16 | C17 | 177.1° | 0.0° |
C24 | C15 | C14 | H1 | 179.9° | 180.0° |
C15 | C24 | C25 | H8 | 179.8° | 179.4° |
C15 | O16 | C17 | C18 | 178.1° | 180.0° |
O16 | C15 | C14 | H1 | 0.0° | 0.0° |
C15 | O16 | C17 | H2 | 58.0° | 60.0° |
C15 | O16 | C17 | H3 | 61.9° | 60.0° |
O16 | C15 | C24 | H7 | 0.1° | 0.0° |
O16 | C17 | C18 | H2 | 120.0° | 120.0° |
O16 | C17 | C18 | H3 | 120.0° | 120.0° |
O16 | C17 | C18 | C23 | 79.3° | 89.7° |
O16 | C17 | C18 | C19 | 101.9° | 90.0° |
O16 | C17 | H2 | H3 | 120.0° | 120.0° |
C17 | C18 | C23 | C19 | 178.9° | 179.7° |
C17 | C18 | C23 | C22 | 179.5° | 180.0° |
C17 | C18 | C19 | C20 | 179.5° | 180.0° |
C18 | C17 | H2 | H3 | 120.0° | 119.9° |
C17 | C18 | C23 | H6 | 0.5° | 0.1° |
C17 | C18 | C19 | H21 | 0.5° | 0.0° |
C18 | C23 | C22 | H6 | 180.0° | 180.0° |
C18 | C23 | C22 | C21 | 0.3° | 0.0° |
C23 | C18 | C19 | C20 | 0.7° | 0.3° |
C23 | C18 | C17 | H2 | 40.7° | 150.2° |
C23 | C18 | C17 | H3 | 160.7° | 30.3° |
C23 | C18 | C19 | H21 | 179.4° | 179.7° |
C18 | C23 | C22 | H22 | 179.7° | 179.9° |
C22 | C23 | C18 | C19 | 0.6° | 0.3° |
C23 | C22 | C21 | H22 | 180.0° | 179.9° |
C23 | C22 | C21 | C20 | 0.0° | 0.3° |
C23 | C22 | C21 | H5 | 180.0° | 179.8° |
C18 | C19 | C20 | H21 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 0.4° | 0.0° |
C19 | C18 | C17 | H2 | 138.1° | 30.1° |
C19 | C18 | C17 | H3 | 18.1° | 150.0° |
C18 | C19 | C20 | H4 | 179.7° | 179.8° |
C19 | C18 | C23 | H6 | 179.4° | 179.8° |
C22 | C21 | C20 | C19 | 0.0° | 0.3° |
C22 | C21 | C20 | H5 | 180.0° | 179.9° |
C22 | C21 | C20 | H4 | 180.0° | 180.0° |
C21 | C22 | C23 | H6 | 179.7° | 180.0° |
C19 | C20 | C21 | H4 | 180.0° | 179.8° |
C19 | C20 | C21 | H5 | 180.0° | 179.8° |
C21 | C20 | C19 | H21 | 179.6° | 180.0° |
C20 | C21 | C22 | H22 | 180.0° | 179.8° |
H1 | C14 | C13 | H20 | 0.4° | 0.3° |
H4 | C20 | C21 | H5 | 0.0° | 0.0° |
H4 | C20 | C19 | H21 | 0.3° | 0.2° |
H5 | C21 | C22 | H22 | 0.0° | 0.1° |
H6 | C23 | C22 | H22 | 0.3° | 0.0° |
H7 | C24 | C25 | H8 | 0.2° | 0.0° |
H9 | O29 | N28 | H26 | 179.6° | 0.0° |
H10 | C01 | H11 | H12 | 120.0° | 120.0° |
H13 | C03 | C04 | H15 | 173.9° | 174.4° |
H13 | C03 | C04 | H16 | 53.9° | 54.5° |
H14 | C03 | C04 | H15 | 67.2° | 65.6° |
H14 | C03 | C04 | H16 | 172.8° | 174.5° |
H17 | C06 | C07 | H18 | 0.3° | 0.1° |
H23 | C31 | H24 | H25 | 120.0° | 120.0° |