IKL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C06 | C05 | sing | 1.51Å | 1.54Å | |
C07 | C05 | doub | 1.35Å | 1.38Å | Aromatic |
C07 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
C05 | N04 | sing | 1.35Å | 1.33Å | Aromatic |
C01 | C02 | sing | 1.51Å | 1.53Å | |
C02 | N03 | doub | 1.31Å | 1.33Å | Aromatic |
N04 | N03 | sing | 1.40Å | 1.36Å | Aromatic |
N04 | C08 | sing | 1.40Å | 1.46Å | |
C23 | C24 | sing | 1.54Å | 1.53Å | |
C23 | C22 | sing | 1.53Å | 1.53Å | |
C24 | C19 | sing | 1.51Å | 1.53Å | |
C22 | C21 | sing | 1.54Å | 1.54Å | |
C08 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
C08 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
C09 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
C19 | O18 | sing | 1.33Å | 1.36Å | Aromatic |
C19 | C20 | doub | 1.35Å | 1.35Å | Aromatic |
O18 | N17 | sing | 1.21Å | 1.37Å | Aromatic |
C21 | C20 | sing | 1.50Å | 1.53Å | |
C20 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
N17 | C16 | doub | 1.31Å | 1.35Å | Aromatic |
C16 | N15 | sing | 1.39Å | 1.42Å | |
C25 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.51Å | 1.55Å | |
N15 | C13 | sing | 1.35Å | 1.44Å | |
C13 | O14 | doub | 1.21Å | 1.18Å | |
C13 | C12 | sing | 1.51Å | 1.51Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C21 | H2 | sing | 1.09Å | 1.10Å | |
C21 | H3 | sing | 1.09Å | 1.10Å | |
C22 | H4 | sing | 1.09Å | 1.10Å | |
C22 | H5 | sing | 1.09Å | 1.10Å | |
C24 | H6 | sing | 1.09Å | 1.10Å | |
C24 | H7 | sing | 1.09Å | 1.10Å | |
C26 | H8 | sing | 1.08Å | 1.08Å | |
C01 | H9 | sing | 1.09Å | 1.10Å | |
C01 | H10 | sing | 1.09Å | 1.10Å | |
C01 | H11 | sing | 1.09Å | 1.10Å | |
C06 | H12 | sing | 1.09Å | 1.10Å | |
C06 | H13 | sing | 1.09Å | 1.10Å | |
C06 | H14 | sing | 1.09Å | 1.10Å | |
C07 | H15 | sing | 1.08Å | 1.08Å | |
C09 | H16 | sing | 1.08Å | 1.08Å | |
C12 | H17 | sing | 1.09Å | 1.10Å | |
C12 | H18 | sing | 1.09Å | 1.10Å | |
N15 | H19 | sing | 0.97Å | 1.00Å | |
C23 | H20 | sing | 1.09Å | 1.10Å | |
C23 | H21 | sing | 1.09Å | 1.10Å | |
C25 | H22 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C06 | C05 | C07 | 125.2° | 126.1° |
C06 | C05 | N04 | 128.2° | 126.1° |
C05 | C06 | H12 | 109.5° | 109.5° |
C05 | C06 | H13 | 109.4° | 109.5° |
C05 | C06 | H14 | 109.5° | 109.5° |
C05 | C07 | C02 | 107.8° | 107.9° |
C07 | C05 | N04 | 106.6° | 107.7° |
C05 | C07 | H15 | 126.1° | 126.0° |
C07 | C02 | C01 | 128.6° | 125.9° |
C07 | C02 | N03 | 107.2° | 108.3° |
C02 | C07 | H15 | 126.1° | 126.1° |
C05 | N04 | N03 | 109.9° | 107.8° |
C05 | N04 | C08 | 129.9° | 126.1° |
C01 | C02 | N03 | 124.2° | 125.9° |
C02 | C01 | H9 | 109.5° | 109.5° |
C02 | C01 | H10 | 109.4° | 109.5° |
C02 | C01 | H11 | 109.5° | 109.5° |
C02 | N03 | N04 | 108.6° | 108.2° |
N03 | N04 | C08 | 120.2° | 126.1° |
N04 | C08 | C09 | 120.9° | 120.0° |
N04 | C08 | C26 | 119.9° | 120.1° |
C24 | C23 | C22 | 113.2° | 109.6° |
C23 | C24 | C19 | 115.7° | 108.3° |
C23 | C24 | H6 | 107.9° | 110.0° |
C23 | C24 | H7 | 107.9° | 109.4° |
C24 | C23 | H20 | 108.5° | 109.4° |
C24 | C23 | H21 | 108.6° | 109.4° |
C23 | C22 | C21 | 116.1° | 109.5° |
C23 | C22 | H4 | 107.8° | 109.5° |
C23 | C22 | H5 | 107.8° | 109.5° |
C22 | C23 | H20 | 108.6° | 109.6° |
C22 | C23 | H21 | 108.5° | 109.3° |
C24 | C19 | O18 | 131.3° | 129.6° |
C24 | C19 | C20 | 120.3° | 123.8° |
C19 | C24 | H6 | 107.9° | 109.7° |
C19 | C24 | H7 | 107.9° | 109.7° |
C22 | C21 | C20 | 115.3° | 108.3° |
C22 | C21 | H2 | 108.0° | 109.7° |
C22 | C21 | H3 | 108.0° | 109.7° |
C21 | C22 | H4 | 107.8° | 109.5° |
C21 | C22 | H5 | 107.8° | 109.5° |
C09 | C08 | C26 | 119.2° | 119.9° |
C08 | C09 | C10 | 120.1° | 119.9° |
C08 | C09 | H16 | 119.9° | 120.0° |
C08 | C26 | C25 | 120.7° | 119.9° |
C08 | C26 | H8 | 119.6° | 120.0° |
C09 | C10 | C11 | 121.2° | 120.1° |
C09 | C10 | H1 | 119.4° | 120.0° |
C10 | C09 | H16 | 120.0° | 120.1° |
O18 | C19 | C20 | 108.3° | 106.6° |
C19 | O18 | N17 | 109.3° | 111.4° |
C19 | C20 | C21 | 124.6° | 124.9° |
C19 | C20 | C16 | 106.9° | 104.6° |
O18 | N17 | C16 | 106.7° | 111.6° |
C21 | C20 | C16 | 128.5° | 130.5° |
C20 | C21 | H2 | 108.0° | 109.7° |
C20 | C21 | H3 | 108.0° | 109.7° |
C20 | C16 | N17 | 108.7° | 105.8° |
C20 | C16 | N15 | 120.4° | 127.1° |
C26 | C25 | C11 | 120.8° | 120.1° |
C25 | C26 | H8 | 119.6° | 120.1° |
C26 | C25 | H22 | 119.6° | 119.9° |
C10 | C11 | C25 | 118.0° | 120.1° |
C10 | C11 | C12 | 122.2° | 120.0° |
C11 | C10 | H1 | 119.4° | 119.9° |
N17 | C16 | N15 | 130.4° | 127.2° |
C16 | N15 | C13 | 124.4° | 120.0° |
C16 | N15 | H19 | 117.8° | 120.1° |
C25 | C11 | C12 | 119.7° | 119.9° |
C11 | C25 | H22 | 119.6° | 120.0° |
C11 | C12 | C13 | 102.0° | 109.5° |
C11 | C12 | H17 | 111.3° | 109.4° |
C11 | C12 | H18 | 111.3° | 109.5° |
N15 | C13 | O14 | 123.3° | 120.0° |
N15 | C13 | C12 | 116.0° | 120.0° |
C13 | N15 | H19 | 117.8° | 119.9° |
O14 | C13 | C12 | 120.7° | 120.0° |
C13 | C12 | H17 | 111.3° | 109.5° |
C13 | C12 | H18 | 111.3° | 109.5° |
H2 | C21 | H3 | 109.5° | 109.7° |
H4 | C22 | H5 | 109.5° | 109.5° |
H6 | C24 | H7 | 109.5° | 109.7° |
H9 | C01 | H10 | 109.5° | 109.4° |
H9 | C01 | H11 | 109.4° | 109.5° |
H10 | C01 | H11 | 109.5° | 109.4° |
H12 | C06 | H13 | 109.5° | 109.5° |
H12 | C06 | H14 | 109.5° | 109.5° |
H13 | C06 | H14 | 109.5° | 109.4° |
H17 | C12 | H18 | 109.5° | 109.5° |
H20 | C23 | H21 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C06 | C05 | C07 | N04 | 179.0° | 179.7° |
C06 | C05 | C07 | C02 | 179.1° | 179.9° |
C06 | C05 | N04 | N03 | 179.1° | 180.0° |
C06 | C05 | N04 | C08 | 2.9° | 0.1° |
C05 | C06 | H12 | H13 | 120.0° | 120.0° |
C05 | C06 | H12 | H14 | 120.0° | 120.0° |
C05 | C06 | H13 | H14 | 120.0° | 120.0° |
C06 | C05 | C07 | H15 | 0.9° | 0.2° |
C05 | C07 | C02 | H15 | 180.0° | 179.7° |
C05 | C07 | C02 | C01 | 179.7° | 179.8° |
C05 | C07 | C02 | N03 | 0.1° | 0.4° |
C07 | C05 | N04 | N03 | 0.1° | 0.3° |
C07 | C05 | N04 | C08 | 178.1° | 179.8° |
C07 | C05 | C06 | H12 | 90.6° | 89.7° |
C07 | C05 | C06 | H13 | 149.4° | 30.4° |
C07 | C05 | C06 | H14 | 29.5° | 150.3° |
C02 | C07 | C05 | N04 | 0.0° | 0.4° |
C07 | C02 | C01 | N03 | 179.6° | 179.7° |
C07 | C02 | N03 | N04 | 0.1° | 0.2° |
C07 | C02 | C01 | H9 | 179.6° | 90.2° |
C07 | C02 | C01 | H10 | 59.6° | 29.8° |
C07 | C02 | C01 | H11 | 60.4° | 149.7° |
C05 | N04 | N03 | C02 | 0.2° | 0.0° |
C05 | N04 | N03 | C08 | 178.3° | 180.0° |
C05 | N04 | C08 | C09 | 41.8° | 145.0° |
C05 | N04 | C08 | C26 | 141.8° | 35.6° |
N04 | C05 | C06 | H12 | 90.6° | 90.0° |
N04 | C05 | C06 | H13 | 29.4° | 150.0° |
N04 | C05 | C06 | H14 | 149.4° | 30.0° |
N04 | C05 | C07 | H15 | 180.0° | 180.0° |
C01 | C02 | N03 | N04 | 179.8° | 180.0° |
C02 | C01 | H9 | H10 | 120.0° | 120.0° |
C02 | C01 | H9 | H11 | 120.0° | 120.1° |
C02 | C01 | H10 | H11 | 120.0° | 120.0° |
C01 | C02 | C07 | H15 | 0.3° | 0.2° |
C02 | N03 | N04 | C08 | 178.4° | 180.0° |
N03 | C02 | C01 | H9 | 0.0° | 90.0° |
N03 | C02 | C01 | H10 | 120.0° | 150.0° |
N03 | C02 | C01 | H11 | 120.0° | 30.0° |
N03 | C02 | C07 | H15 | 180.0° | 180.0° |
N03 | N04 | C08 | C09 | 136.0° | 35.0° |
N03 | N04 | C08 | C26 | 40.4° | 144.5° |
N04 | C08 | C09 | C26 | 176.5° | 179.4° |
N04 | C08 | C09 | C10 | 178.7° | 180.0° |
N04 | C08 | C26 | C25 | 177.9° | 179.8° |
N04 | C08 | C26 | H8 | 2.2° | 0.2° |
N04 | C08 | C09 | H16 | 1.4° | 0.0° |
C24 | C23 | C22 | H20 | 120.6° | 120.1° |
C24 | C23 | C22 | H21 | 120.6° | 119.9° |
C23 | C24 | C19 | H6 | 120.9° | 120.1° |
C23 | C24 | C19 | H7 | 120.9° | 119.3° |
C24 | C23 | C22 | C21 | 42.7° | 70.0° |
C23 | C24 | C19 | O18 | 160.8° | 162.9° |
C23 | C24 | C19 | C20 | 22.7° | 16.8° |
C24 | C23 | C22 | H4 | 78.3° | 170.0° |
C24 | C23 | C22 | H5 | 163.6° | 50.0° |
C23 | C24 | H6 | H7 | 117.2° | 120.4° |
C24 | C23 | H20 | H21 | 118.3° | 119.9° |
C22 | C23 | C24 | C19 | 41.8° | 50.2° |
C23 | C22 | C21 | H4 | 121.0° | 120.0° |
C23 | C22 | C21 | H5 | 121.0° | 120.0° |
C23 | C22 | C21 | C20 | 23.8° | 49.2° |
C23 | C22 | C21 | H2 | 144.6° | 70.5° |
C23 | C22 | C21 | H3 | 97.1° | 168.9° |
C23 | C22 | H4 | H5 | 117.0° | 120.0° |
C22 | C23 | C24 | H6 | 162.7° | 69.7° |
C22 | C23 | C24 | H7 | 79.1° | 169.7° |
C22 | C23 | H20 | H21 | 118.3° | 119.9° |
C24 | C19 | O18 | C20 | 176.8° | 179.7° |
C24 | C19 | O18 | N17 | 178.0° | 180.0° |
C24 | C19 | C20 | C21 | 3.1° | 0.3° |
C24 | C19 | C20 | C16 | 176.8° | 179.9° |
C19 | C24 | H6 | H7 | 117.1° | 120.5° |
C19 | C24 | C23 | H20 | 162.4° | 70.0° |
C19 | C24 | C23 | H21 | 78.7° | 170.1° |
C22 | C21 | C20 | C19 | 3.5° | 15.9° |
C22 | C21 | C20 | H2 | 120.8° | 119.7° |
C22 | C21 | C20 | H3 | 120.9° | 119.7° |
C22 | C21 | C20 | C16 | 176.3° | 163.7° |
C22 | C21 | H2 | H3 | 117.4° | 120.6° |
C21 | C22 | H4 | H5 | 117.0° | 120.0° |
C21 | C22 | C23 | H20 | 163.2° | 50.1° |
C21 | C22 | C23 | H21 | 77.9° | 170.1° |
C08 | C09 | C10 | H16 | 180.0° | 180.0° |
C09 | C08 | C26 | C25 | 1.4° | 0.8° |
C08 | C09 | C10 | C11 | 2.4° | 0.0° |
C08 | C09 | C10 | H1 | 177.6° | 179.7° |
C09 | C08 | C26 | H8 | 178.7° | 179.7° |
C26 | C08 | C09 | C10 | 2.2° | 0.5° |
C08 | C26 | C25 | H8 | 180.0° | 179.5° |
C08 | C26 | C25 | C11 | 0.7° | 0.5° |
C26 | C08 | C09 | H16 | 177.8° | 179.5° |
C08 | C26 | C25 | H22 | 179.3° | 180.0° |
C09 | C10 | C11 | H1 | 180.0° | 179.7° |
C09 | C10 | C11 | C25 | 1.7° | 0.3° |
C09 | C10 | C11 | C12 | 178.9° | 179.8° |
O18 | C19 | C20 | C21 | 179.7° | 179.9° |
O18 | C19 | C20 | C16 | 0.4° | 0.2° |
C19 | O18 | N17 | C16 | 2.3° | 0.2° |
O18 | C19 | C24 | H6 | 39.9° | 77.0° |
O18 | C19 | C24 | H7 | 78.3° | 43.6° |
C20 | C19 | O18 | N17 | 1.1° | 0.2° |
C19 | C20 | C21 | C16 | 179.8° | 179.7° |
C19 | C20 | C16 | N17 | 1.9° | 0.1° |
C19 | C20 | C16 | N15 | 174.8° | 179.9° |
C19 | C20 | C21 | H2 | 124.4° | 103.7° |
C19 | C20 | C21 | H3 | 117.3° | 135.7° |
C20 | C19 | C24 | H6 | 143.6° | 103.3° |
C20 | C19 | C24 | H7 | 98.2° | 136.1° |
O18 | N17 | C16 | C20 | 2.5° | 0.0° |
O18 | N17 | C16 | N15 | 174.5° | 180.0° |
C21 | C20 | C16 | N17 | 178.3° | 179.8° |
C21 | C20 | C16 | N15 | 5.3° | 0.2° |
C20 | C21 | H2 | H3 | 117.4° | 120.6° |
C20 | C21 | C22 | H4 | 97.2° | 169.2° |
C20 | C21 | C22 | H5 | 144.8° | 70.8° |
C20 | C16 | N17 | N15 | 172.0° | 180.0° |
C20 | C16 | N15 | C13 | 170.7° | 180.0° |
C16 | C20 | C21 | H2 | 55.5° | 76.6° |
C16 | C20 | C21 | H3 | 62.8° | 44.0° |
C20 | C16 | N15 | H19 | 9.3° | 0.0° |
C26 | C25 | C11 | C10 | 0.8° | 0.1° |
C26 | C25 | C11 | H22 | 180.0° | 179.5° |
C26 | C25 | C11 | C12 | 178.1° | 180.0° |
C10 | C11 | C25 | C12 | 177.3° | 179.9° |
C10 | C11 | C12 | C13 | 65.1° | 90.0° |
C11 | C10 | C09 | H16 | 177.6° | 180.0° |
C10 | C11 | C12 | H17 | 53.6° | 30.0° |
C10 | C11 | C12 | H18 | 176.1° | 150.0° |
C10 | C11 | C25 | H22 | 179.2° | 179.5° |
N17 | C16 | N15 | C13 | 0.5° | 0.0° |
N17 | C16 | N15 | H19 | 179.5° | 180.0° |
C16 | N15 | C13 | H19 | 180.0° | 180.0° |
C16 | N15 | C13 | O14 | 3.8° | 0.0° |
C16 | N15 | C13 | C12 | 173.4° | 180.0° |
C25 | C11 | C12 | C13 | 112.1° | 90.0° |
C25 | C11 | C10 | H1 | 178.3° | 180.0° |
C11 | C25 | C26 | H8 | 179.3° | 180.0° |
C25 | C11 | C12 | H17 | 129.2° | 150.0° |
C25 | C11 | C12 | H18 | 6.7° | 30.1° |
C11 | C12 | C13 | N15 | 85.7° | 180.0° |
C11 | C12 | C13 | O14 | 91.5° | 0.1° |
C11 | C12 | C13 | H17 | 118.8° | 120.0° |
C11 | C12 | C13 | H18 | 118.8° | 120.1° |
C12 | C11 | C10 | H1 | 1.1° | 0.0° |
C11 | C12 | H17 | H18 | 123.5° | 120.0° |
C12 | C11 | C25 | H22 | 1.9° | 0.5° |
N15 | C13 | O14 | C12 | 177.0° | 179.9° |
N15 | C13 | C12 | H17 | 33.0° | 60.1° |
N15 | C13 | C12 | H18 | 155.5° | 59.9° |
O14 | C13 | C12 | H17 | 149.7° | 120.0° |
O14 | C13 | C12 | H18 | 27.3° | 120.0° |
O14 | C13 | N15 | H19 | 176.2° | 180.0° |
C13 | C12 | H17 | H18 | 123.5° | 120.0° |
C12 | C13 | N15 | H19 | 6.6° | 0.1° |
H1 | C10 | C09 | H16 | 2.4° | 0.2° |
H2 | C21 | C22 | H4 | 23.7° | 49.5° |
H2 | C21 | C22 | H5 | 94.4° | 169.5° |
H3 | C21 | C22 | H4 | 142.0° | 71.1° |
H3 | C21 | C22 | H5 | 23.9° | 48.9° |
H4 | C22 | C23 | H20 | 42.3° | 69.9° |
H4 | C22 | C23 | H21 | 161.1° | 50.1° |
H5 | C22 | C23 | H20 | 75.8° | 170.1° |
H5 | C22 | C23 | H21 | 43.1° | 69.9° |
H6 | C24 | C23 | H20 | 76.7° | 170.1° |
H6 | C24 | C23 | H21 | 42.2° | 50.2° |
H7 | C24 | C23 | H20 | 41.5° | 49.5° |
H7 | C24 | C23 | H21 | 160.4° | 70.4° |
H8 | C26 | C25 | H22 | 0.7° | 0.5° |
H9 | C01 | H10 | H11 | 120.0° | 119.9° |
H12 | C06 | H13 | H14 | 120.0° | 120.0° |