JDP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O01 | C02 | doub | 1.22Å | 1.22Å | |
N31 | C02 | sing | 1.35Å | 1.36Å | |
C02 | C03 | sing | 1.47Å | 1.49Å | |
C09 | C08 | sing | 1.46Å | 1.44Å | Aromatic |
C09 | C10 | doub | 1.34Å | 1.34Å | Aromatic |
C03 | C08 | doub | 1.41Å | 1.40Å | Aromatic |
C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
C08 | C07 | sing | 1.41Å | 1.41Å | Aromatic |
C11 | C10 | sing | 1.51Å | 1.50Å | |
C04 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | N12 | sing | 1.37Å | 1.43Å | Aromatic |
C07 | N12 | sing | 1.38Å | 1.35Å | Aromatic |
C07 | C06 | doub | 1.39Å | 1.36Å | Aromatic |
N12 | C13 | sing | 1.39Å | 1.36Å | |
C05 | C06 | sing | 1.38Å | 1.37Å | Aromatic |
C13 | N30 | doub | 1.32Å | 1.32Å | Aromatic |
C13 | N14 | sing | 1.32Å | 1.32Å | Aromatic |
N30 | C29 | sing | 1.33Å | 1.32Å | Aromatic |
N14 | C15 | doub | 1.33Å | 1.32Å | Aromatic |
C29 | C28 | sing | 1.51Å | 1.49Å | |
C29 | C24 | doub | 1.37Å | 1.38Å | Aromatic |
C28 | C27 | sing | 1.53Å | 1.56Å | |
C15 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
C15 | N16 | sing | 1.39Å | 1.36Å | |
C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
C24 | C25 | sing | 1.50Å | 1.52Å | |
C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
C23 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
N16 | C17 | sing | 1.47Å | 1.44Å | |
C27 | O26 | sing | 1.43Å | 1.48Å | |
C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | C17 | sing | 1.51Å | 1.49Å | |
C25 | O26 | sing | 1.43Å | 1.44Å | |
C22 | H1 | sing | 1.08Å | 1.08Å | |
C21 | H2 | sing | 1.08Å | 1.08Å | |
C04 | H3 | sing | 1.08Å | 1.08Å | |
C05 | H4 | sing | 1.08Å | 1.08Å | |
C06 | H5 | sing | 1.08Å | 1.08Å | |
C09 | H6 | sing | 1.08Å | 1.08Å | |
C11 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
N16 | H10 | sing | 0.97Å | 1.00Å | |
C17 | H11 | sing | 1.09Å | 1.10Å | |
C17 | H12 | sing | 1.09Å | 1.10Å | |
C19 | H13 | sing | 1.08Å | 1.08Å | |
C20 | H14 | sing | 1.08Å | 1.08Å | |
C23 | H15 | sing | 1.08Å | 1.08Å | |
C25 | H16 | sing | 1.09Å | 1.10Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
C27 | H18 | sing | 1.09Å | 1.10Å | |
C27 | H19 | sing | 1.09Å | 1.10Å | |
C28 | H20 | sing | 1.09Å | 1.10Å | |
C28 | H21 | sing | 1.09Å | 1.10Å | |
N31 | H22 | sing | 0.97Å | 1.00Å | |
N31 | H23 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | N31 | 121.4° | 120.0° |
O01 | C02 | C03 | 121.5° | 120.0° |
N31 | C02 | C03 | 117.0° | 120.0° |
C02 | N31 | H22 | 120.0° | 120.0° |
C02 | N31 | H23 | 120.0° | 120.0° |
C02 | C03 | C08 | 122.7° | 120.4° |
C02 | C03 | C04 | 121.1° | 120.3° |
C08 | C09 | C10 | 106.5° | 107.1° |
C09 | C08 | C03 | 133.6° | 134.0° |
C09 | C08 | C07 | 107.3° | 106.2° |
C08 | C09 | H6 | 126.8° | 126.5° |
C09 | C10 | C11 | 125.3° | 125.1° |
C09 | C10 | N12 | 110.1° | 109.9° |
C10 | C09 | H6 | 126.7° | 126.4° |
C08 | C03 | C04 | 116.2° | 119.3° |
C03 | C08 | C07 | 119.1° | 119.9° |
C03 | C04 | C05 | 122.1° | 120.2° |
C03 | C04 | H3 | 119.0° | 119.9° |
C08 | C07 | N12 | 108.6° | 107.1° |
C08 | C07 | C06 | 125.1° | 119.5° |
C11 | C10 | N12 | 124.6° | 125.0° |
C10 | C11 | H7 | 109.5° | 109.5° |
C10 | C11 | H8 | 109.5° | 109.5° |
C10 | C11 | H9 | 109.5° | 109.4° |
C04 | C05 | C06 | 122.7° | 120.9° |
C05 | C04 | H3 | 119.0° | 119.9° |
C04 | C05 | H4 | 118.7° | 119.5° |
C10 | N12 | C07 | 107.5° | 109.7° |
C10 | N12 | C13 | 130.5° | 125.2° |
N12 | C07 | C06 | 126.3° | 133.3° |
C07 | N12 | C13 | 122.0° | 125.1° |
C07 | C06 | C05 | 114.9° | 120.3° |
C07 | C06 | H5 | 122.6° | 119.8° |
N12 | C13 | N30 | 118.0° | 119.2° |
N12 | C13 | N14 | 115.1° | 119.2° |
C06 | C05 | H4 | 118.7° | 119.6° |
C05 | C06 | H5 | 122.5° | 119.9° |
N30 | C13 | N14 | 126.8° | 121.7° |
C13 | N30 | C29 | 115.5° | 121.0° |
C13 | N14 | C15 | 117.8° | 120.5° |
N30 | C29 | C28 | 114.9° | 119.4° |
N30 | C29 | C24 | 123.5° | 119.2° |
N14 | C15 | C24 | 120.4° | 119.0° |
N14 | C15 | N16 | 115.3° | 120.5° |
C28 | C29 | C24 | 121.6° | 121.4° |
C29 | C28 | C27 | 112.8° | 109.7° |
C29 | C28 | H20 | 108.6° | 109.4° |
C29 | C28 | H21 | 108.6° | 109.4° |
C29 | C24 | C15 | 115.8° | 118.6° |
C29 | C24 | C25 | 122.5° | 121.8° |
C28 | C27 | O26 | 119.1° | 108.5° |
C28 | C27 | H18 | 107.0° | 109.7° |
C28 | C27 | H19 | 107.0° | 109.8° |
C27 | C28 | H20 | 108.6° | 109.4° |
C27 | C28 | H21 | 108.6° | 109.5° |
C24 | C15 | N16 | 124.0° | 120.5° |
C15 | C24 | C25 | 121.7° | 119.6° |
C15 | N16 | C17 | 131.5° | 120.0° |
C15 | N16 | H10 | 103.7° | 120.0° |
C21 | C22 | C23 | 119.8° | 120.0° |
C22 | C21 | C20 | 118.8° | 120.0° |
C21 | C22 | H1 | 120.1° | 120.0° |
C22 | C21 | H2 | 120.6° | 120.0° |
C22 | C23 | C18 | 120.4° | 120.0° |
C23 | C22 | H1 | 120.1° | 120.0° |
C22 | C23 | H15 | 119.8° | 120.0° |
C24 | C25 | O26 | 110.7° | 110.2° |
C24 | C25 | H16 | 109.2° | 109.3° |
C24 | C25 | H17 | 109.2° | 109.4° |
C21 | C20 | C19 | 122.0° | 120.0° |
C20 | C21 | H2 | 120.6° | 120.0° |
C21 | C20 | H14 | 119.0° | 120.0° |
C23 | C18 | C19 | 121.4° | 120.0° |
C23 | C18 | C17 | 118.2° | 120.0° |
C18 | C23 | H15 | 119.8° | 119.9° |
N16 | C17 | C18 | 99.4° | 109.5° |
C17 | N16 | H10 | 103.7° | 120.0° |
N16 | C17 | H11 | 111.9° | 109.4° |
N16 | C17 | H12 | 111.9° | 109.4° |
C27 | O26 | C25 | 115.3° | 113.2° |
O26 | C27 | H18 | 107.0° | 109.6° |
O26 | C27 | H19 | 107.0° | 109.6° |
C20 | C19 | C18 | 117.6° | 120.0° |
C20 | C19 | H13 | 121.2° | 120.0° |
C19 | C20 | H14 | 119.0° | 120.0° |
C19 | C18 | C17 | 120.4° | 120.0° |
C18 | C19 | H13 | 121.2° | 120.0° |
C18 | C17 | H11 | 111.9° | 109.5° |
C18 | C17 | H12 | 111.9° | 109.5° |
O26 | C25 | H16 | 109.2° | 109.4° |
O26 | C25 | H17 | 109.2° | 109.4° |
H7 | C11 | H8 | 109.4° | 109.5° |
H7 | C11 | H9 | 109.5° | 109.5° |
H8 | C11 | H9 | 109.5° | 109.4° |
H11 | C17 | H12 | 109.5° | 109.4° |
H16 | C25 | H17 | 109.5° | 109.2° |
H18 | C27 | H19 | 109.5° | 109.6° |
H20 | C28 | H21 | 109.5° | 109.4° |
H22 | N31 | H23 | 120.0° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | N31 | C03 | 177.1° | 180.0° |
O01 | C02 | C03 | C08 | 5.1° | 0.0° |
O01 | C02 | C03 | C04 | 172.7° | 179.7° |
O01 | C02 | N31 | H22 | 0.0° | 0.0° |
O01 | C02 | N31 | H23 | 180.0° | 180.0° |
N31 | C02 | C03 | C08 | 177.9° | 180.0° |
N31 | C02 | C03 | C04 | 4.3° | 0.2° |
C02 | N31 | H22 | H23 | 180.0° | 179.9° |
C02 | C03 | C08 | C09 | 1.5° | 0.0° |
C02 | C03 | C08 | C04 | 177.9° | 179.7° |
C02 | C03 | C08 | C07 | 179.3° | 179.7° |
C02 | C03 | C04 | C05 | 178.7° | 180.0° |
C02 | C03 | C04 | H3 | 1.3° | 0.0° |
C03 | C02 | N31 | H22 | 177.0° | 180.0° |
C03 | C02 | N31 | H23 | 3.0° | 0.1° |
C08 | C09 | C10 | H6 | 180.0° | 179.9° |
C09 | C08 | C03 | C07 | 179.2° | 179.7° |
C09 | C08 | C03 | C04 | 179.4° | 179.7° |
C08 | C09 | C10 | C11 | 179.6° | 179.9° |
C08 | C09 | C10 | N12 | 0.5° | 0.5° |
C09 | C08 | C07 | N12 | 0.7° | 0.2° |
C09 | C08 | C07 | C06 | 179.3° | 179.6° |
C10 | C09 | C08 | C03 | 179.4° | 180.0° |
C10 | C09 | C08 | C07 | 0.1° | 0.2° |
C09 | C10 | C11 | N12 | 179.9° | 179.3° |
C09 | C10 | N12 | C07 | 1.0° | 0.7° |
C09 | C10 | N12 | C13 | 178.5° | 179.9° |
C09 | C10 | C11 | H7 | 90.1° | 89.9° |
C09 | C10 | C11 | H8 | 150.0° | 150.0° |
C09 | C10 | C11 | H9 | 30.0° | 30.0° |
C08 | C03 | C04 | C05 | 0.8° | 0.3° |
C03 | C08 | C07 | N12 | 179.9° | 179.7° |
C03 | C08 | C07 | C06 | 1.3° | 0.6° |
C08 | C03 | C04 | H3 | 179.2° | 179.7° |
C03 | C08 | C09 | H6 | 0.6° | 0.1° |
C04 | C03 | C08 | C07 | 1.4° | 0.6° |
C03 | C04 | C05 | H3 | 180.0° | 180.0° |
C03 | C04 | C05 | C06 | 0.1° | 0.0° |
C03 | C04 | C05 | H4 | 179.9° | 180.0° |
C08 | C07 | N12 | C10 | 1.0° | 0.5° |
C08 | C07 | N12 | C06 | 178.6° | 179.7° |
C08 | C07 | N12 | C13 | 178.5° | 179.7° |
C08 | C07 | C06 | C05 | 0.4° | 0.3° |
C08 | C07 | C06 | H5 | 179.6° | 179.7° |
C07 | C08 | C09 | H6 | 179.9° | 179.7° |
C11 | C10 | N12 | C07 | 179.1° | 179.9° |
C11 | C10 | N12 | C13 | 1.4° | 0.7° |
C11 | C10 | C09 | H6 | 0.4° | 0.0° |
C10 | C11 | H7 | H8 | 120.0° | 120.1° |
C10 | C11 | H7 | H9 | 120.0° | 120.0° |
C10 | C11 | H8 | H9 | 120.0° | 120.0° |
C04 | C05 | C06 | C07 | 0.3° | 0.0° |
C04 | C05 | C06 | H4 | 180.0° | 180.0° |
C04 | C05 | C06 | H5 | 179.6° | 180.0° |
C10 | N12 | C07 | C13 | 179.5° | 179.2° |
C10 | N12 | C07 | C06 | 179.6° | 179.3° |
C10 | N12 | C13 | N30 | 43.8° | 0.9° |
C10 | N12 | C13 | N14 | 139.4° | 178.9° |
N12 | C10 | C09 | H6 | 179.5° | 179.4° |
N12 | C10 | C11 | H7 | 90.0° | 89.4° |
N12 | C10 | C11 | H8 | 29.9° | 30.7° |
N12 | C10 | C11 | H9 | 149.9° | 150.6° |
N12 | C07 | C06 | C05 | 178.7° | 180.0° |
C07 | N12 | C13 | N30 | 135.7° | 180.0° |
C07 | N12 | C13 | N14 | 41.2° | 0.3° |
N12 | C07 | C06 | H5 | 1.3° | 0.0° |
C06 | C07 | N12 | C13 | 0.1° | 0.0° |
C07 | C06 | C05 | H5 | 180.0° | 180.0° |
C07 | C06 | C05 | H4 | 179.6° | 180.0° |
N12 | C13 | N30 | N14 | 176.4° | 179.7° |
N12 | C13 | N30 | C29 | 179.9° | 179.7° |
N12 | C13 | N14 | C15 | 179.8° | 179.9° |
C06 | C05 | C04 | H3 | 179.9° | 180.0° |
N30 | C13 | N14 | C15 | 3.3° | 0.4° |
C13 | N30 | C29 | C28 | 178.4° | 179.9° |
C13 | N30 | C29 | C24 | 2.0° | 0.5° |
N14 | C13 | N30 | C29 | 3.7° | 0.6° |
C13 | N14 | C15 | C24 | 1.1° | 0.1° |
C13 | N14 | C15 | N16 | 173.7° | 180.0° |
N30 | C29 | C28 | C24 | 179.6° | 179.6° |
N30 | C29 | C28 | C27 | 166.8° | 163.4° |
N30 | C29 | C24 | C15 | 0.2° | 0.2° |
N30 | C29 | C24 | C25 | 179.2° | 179.9° |
N30 | C29 | C28 | H20 | 72.8° | 43.3° |
N30 | C29 | C28 | H21 | 46.3° | 76.5° |
N14 | C15 | C24 | C29 | 0.3° | 0.0° |
N14 | C15 | C24 | N16 | 174.3° | 179.9° |
N14 | C15 | C24 | C25 | 178.7° | 179.8° |
N14 | C15 | N16 | C17 | 124.8° | 0.1° |
N14 | C15 | N16 | H10 | 112.4° | 180.0° |
C29 | C28 | C27 | H20 | 120.5° | 120.0° |
C29 | C28 | C27 | H21 | 120.5° | 120.1° |
C28 | C29 | C24 | C15 | 179.8° | 179.8° |
C28 | C29 | C24 | C25 | 1.2° | 0.5° |
C29 | C28 | C27 | O26 | 5.8° | 49.1° |
C29 | C28 | C27 | H18 | 115.6° | 70.6° |
C29 | C28 | C27 | H19 | 127.1° | 168.9° |
C29 | C28 | H20 | H21 | 118.5° | 119.9° |
C24 | C29 | C28 | C27 | 13.7° | 17.0° |
C29 | C24 | C15 | C25 | 179.0° | 179.7° |
C29 | C24 | C15 | N16 | 174.6° | 179.9° |
C29 | C24 | C25 | O26 | 30.8° | 15.9° |
C29 | C24 | C25 | H16 | 151.0° | 104.3° |
C29 | C24 | C25 | H17 | 89.4° | 136.1° |
C24 | C29 | C28 | H20 | 106.8° | 137.1° |
C24 | C29 | C28 | H21 | 134.1° | 103.1° |
C28 | C27 | O26 | H18 | 121.3° | 119.7° |
C28 | C27 | O26 | H19 | 121.4° | 119.9° |
C28 | C27 | O26 | C25 | 38.7° | 70.4° |
C28 | C27 | H18 | H19 | 115.7° | 120.6° |
C27 | C28 | H20 | H21 | 118.5° | 119.9° |
C24 | C15 | N16 | C17 | 60.7° | 180.0° |
C15 | C24 | C25 | O26 | 148.1° | 164.4° |
C24 | C15 | N16 | H10 | 62.1° | 0.1° |
C15 | C24 | C25 | H16 | 27.9° | 75.4° |
C15 | C24 | C25 | H17 | 91.7° | 44.1° |
N16 | C15 | C24 | C25 | 4.5° | 0.4° |
C15 | N16 | C17 | H10 | 122.8° | 179.9° |
C15 | N16 | C17 | C18 | 83.1° | 180.0° |
C15 | N16 | C17 | H11 | 35.2° | 59.9° |
C15 | N16 | C17 | H12 | 158.6° | 60.0° |
C21 | C22 | C23 | H1 | 180.0° | 179.6° |
C22 | C21 | C20 | H2 | 180.0° | 179.9° |
C21 | C22 | C23 | C18 | 0.9° | 0.1° |
C22 | C21 | C20 | C19 | 0.0° | 0.1° |
C22 | C21 | C20 | H14 | 180.0° | 179.9° |
C21 | C22 | C23 | H15 | 179.1° | 180.0° |
C23 | C22 | C21 | C20 | 0.1° | 0.1° |
C22 | C23 | C18 | H15 | 180.0° | 179.9° |
C22 | C23 | C18 | C19 | 2.0° | 0.1° |
C22 | C23 | C18 | C17 | 179.8° | 180.0° |
C23 | C22 | C21 | H2 | 179.9° | 180.0° |
C24 | C25 | O26 | C27 | 49.0° | 51.4° |
C24 | C25 | O26 | H16 | 120.2° | 120.2° |
C24 | C25 | O26 | H17 | 120.2° | 120.2° |
C24 | C25 | H16 | H17 | 119.5° | 119.6° |
C21 | C20 | C19 | H14 | 180.0° | 179.9° |
C21 | C20 | C19 | C18 | 1.1° | 0.1° |
C20 | C21 | C22 | H1 | 179.9° | 179.7° |
C21 | C20 | C19 | H13 | 178.9° | 179.9° |
C23 | C18 | C17 | N16 | 62.5° | 89.9° |
C23 | C18 | C19 | C20 | 2.0° | 0.1° |
C23 | C18 | C19 | C17 | 177.7° | 179.9° |
C18 | C23 | C22 | H1 | 179.1° | 179.7° |
C23 | C18 | C17 | H11 | 55.9° | 150.1° |
C23 | C18 | C17 | H12 | 179.1° | 30.1° |
C23 | C18 | C19 | H13 | 178.0° | 179.9° |
N16 | C17 | C18 | C19 | 115.3° | 90.0° |
N16 | C17 | C18 | H11 | 118.3° | 120.0° |
N16 | C17 | C18 | H12 | 118.4° | 120.0° |
N16 | C17 | H11 | H12 | 124.7° | 119.9° |
C27 | O26 | C25 | H16 | 169.1° | 68.7° |
C27 | O26 | C25 | H17 | 71.2° | 171.7° |
O26 | C27 | H18 | H19 | 115.6° | 120.3° |
O26 | C27 | C28 | H20 | 126.2° | 169.2° |
O26 | C27 | C28 | H21 | 114.7° | 70.9° |
C20 | C19 | C18 | H13 | 180.0° | 180.0° |
C20 | C19 | C18 | C17 | 179.8° | 180.0° |
C19 | C20 | C21 | H2 | 180.0° | 180.0° |
C19 | C18 | C17 | H11 | 126.3° | 30.0° |
C19 | C18 | C17 | H12 | 3.0° | 150.0° |
C18 | C19 | C20 | H14 | 178.9° | 179.9° |
C19 | C18 | C23 | H15 | 178.0° | 180.0° |
C18 | C17 | N16 | H10 | 154.1° | 0.0° |
C18 | C17 | H11 | H12 | 124.7° | 120.0° |
C17 | C18 | C19 | H13 | 0.2° | 0.0° |
C17 | C18 | C23 | H15 | 0.2° | 0.1° |
O26 | C25 | H16 | H17 | 119.5° | 119.7° |
C25 | O26 | C27 | H18 | 82.7° | 49.3° |
C25 | O26 | C27 | H19 | 160.0° | 169.6° |
H1 | C22 | C21 | H2 | 0.1° | 0.4° |
H1 | C22 | C23 | H15 | 0.9° | 0.4° |
H2 | C21 | C20 | H14 | 0.1° | 0.1° |
H3 | C04 | C05 | H4 | 0.1° | 0.0° |
H4 | C05 | C06 | H5 | 0.4° | 0.0° |
H7 | C11 | H8 | H9 | 120.0° | 119.9° |
H10 | N16 | C17 | H11 | 87.5° | 120.0° |
H10 | N16 | C17 | H12 | 35.8° | 120.0° |
H13 | C19 | C20 | H14 | 1.1° | 0.1° |
H18 | C27 | C28 | H20 | 4.9° | 49.5° |
H18 | C27 | C28 | H21 | 123.9° | 169.4° |
H19 | C27 | C28 | H20 | 112.4° | 71.0° |
H19 | C27 | C28 | H21 | 6.7° | 48.8° |