IY6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | N02 | sing | 1.40Å | 1.37Å | Aromatic |
N01 | C05 | sing | 1.34Å | 1.40Å | Aromatic |
N01 | C11 | sing | 1.46Å | 1.50Å | |
N02 | C03 | doub | 1.31Å | 1.27Å | Aromatic |
C03 | N04 | sing | 1.34Å | 1.38Å | Aromatic |
C03 | N06 | sing | 1.40Å | 1.37Å | |
N04 | C05 | doub | 1.31Å | 1.31Å | Aromatic |
C05 | C28 | sing | 1.51Å | 1.48Å | |
N06 | C07 | sing | 1.48Å | 1.47Å | |
N06 | C10 | sing | 1.49Å | 1.47Å | |
C07 | C08 | sing | 1.54Å | 1.51Å | |
C08 | C09 | sing | 1.55Å | 1.51Å | |
C09 | C10 | sing | 1.55Å | 1.56Å | |
C12 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
C12 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
C13 | C14 | sing | 1.40Å | 1.46Å | Aromatic |
C13 | C16 | sing | 1.51Å | 1.55Å | |
C14 | N15 | doub | 1.31Å | 1.27Å | Aromatic |
C14 | C27 | sing | 1.51Å | 1.55Å | |
N15 | N21 | sing | 1.40Å | 1.40Å | Aromatic |
C16 | F17 | sing | 1.40Å | 1.35Å | |
C16 | F18 | sing | 1.40Å | 1.35Å | |
C16 | F19 | sing | 1.40Å | 1.38Å | |
C20 | N21 | sing | 1.37Å | 1.38Å | Aromatic |
C20 | N24 | doub | 1.33Å | 1.32Å | Aromatic |
N21 | C22 | sing | 1.36Å | 1.41Å | Aromatic |
C22 | C23 | doub | 1.35Å | 1.38Å | Aromatic |
C22 | C25 | sing | 1.51Å | 1.53Å | |
C23 | N24 | sing | 1.33Å | 1.32Å | Aromatic |
C23 | C26 | sing | 1.51Å | 1.48Å | |
C27 | C28 | sing | 1.53Å | 1.55Å | |
C07 | H1 | sing | 1.09Å | 1.10Å | |
C07 | H2 | sing | 1.09Å | 1.10Å | |
C10 | H3 | sing | 1.09Å | 1.10Å | |
C10 | H4 | sing | 1.09Å | 1.10Å | |
C11 | H5 | sing | 1.09Å | 1.10Å | |
C11 | H6 | sing | 1.09Å | 1.10Å | |
C11 | H7 | sing | 1.09Å | 1.10Å | |
C25 | H8 | sing | 1.09Å | 1.10Å | |
C25 | H9 | sing | 1.09Å | 1.10Å | |
C25 | H10 | sing | 1.09Å | 1.10Å | |
C26 | H11 | sing | 1.09Å | 1.10Å | |
C26 | H12 | sing | 1.09Å | 1.10Å | |
C26 | H13 | sing | 1.09Å | 1.10Å | |
C27 | H14 | sing | 1.09Å | 1.10Å | |
C27 | H15 | sing | 1.09Å | 1.10Å | |
C28 | H16 | sing | 1.09Å | 1.10Å | |
C28 | H17 | sing | 1.09Å | 1.10Å | |
C08 | H18 | sing | 1.09Å | 1.10Å | |
C08 | H19 | sing | 1.09Å | 1.10Å | |
C09 | H20 | sing | 1.09Å | 1.10Å | |
C09 | H21 | sing | 1.09Å | 1.10Å | |
C12 | H22 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N02 | N01 | C05 | 108.3° | 106.5° |
N02 | N01 | C11 | 124.5° | 126.8° |
N01 | N02 | C03 | 101.6° | 106.8° |
C05 | N01 | C11 | 127.2° | 126.7° |
N01 | C05 | N04 | 110.6° | 108.2° |
N01 | C05 | C28 | 123.5° | 125.9° |
N01 | C11 | H5 | 109.5° | 109.5° |
N01 | C11 | H6 | 109.5° | 109.5° |
N01 | C11 | H7 | 109.5° | 109.5° |
N02 | C03 | N04 | 119.4° | 108.8° |
N02 | C03 | N06 | 118.9° | 125.6° |
N04 | C03 | N06 | 121.4° | 125.6° |
C03 | N04 | C05 | 100.0° | 109.8° |
C03 | N06 | C07 | 116.8° | 111.0° |
C03 | N06 | C10 | 117.7° | 111.0° |
N04 | C05 | C28 | 125.9° | 125.9° |
C05 | C28 | C27 | 105.1° | 109.5° |
C05 | C28 | H16 | 110.6° | 109.5° |
C05 | C28 | H17 | 110.6° | 109.5° |
C07 | N06 | C10 | 113.3° | 105.8° |
N06 | C07 | C08 | 105.0° | 107.1° |
N06 | C07 | H1 | 110.6° | 109.9° |
N06 | C07 | H2 | 110.6° | 110.1° |
N06 | C10 | C09 | 99.8° | 103.2° |
N06 | C10 | H3 | 111.8° | 110.7° |
N06 | C10 | H4 | 111.9° | 110.7° |
C07 | C08 | C09 | 106.5° | 105.1° |
C08 | C07 | H1 | 110.6° | 109.9° |
C08 | C07 | H2 | 110.6° | 109.9° |
C07 | C08 | H18 | 110.2° | 110.3° |
C07 | C08 | H19 | 110.2° | 110.3° |
C08 | C09 | C10 | 107.6° | 102.9° |
C09 | C08 | H18 | 110.2° | 110.3° |
C09 | C08 | H19 | 110.2° | 110.3° |
C08 | C09 | H20 | 109.9° | 110.6° |
C08 | C09 | H21 | 110.0° | 110.7° |
C09 | C10 | H3 | 111.9° | 110.7° |
C09 | C10 | H4 | 111.8° | 110.8° |
C10 | C09 | H20 | 110.0° | 110.7° |
C10 | C09 | H21 | 110.0° | 110.8° |
C13 | C12 | C20 | 114.7° | 119.1° |
C12 | C13 | C14 | 124.1° | 120.2° |
C12 | C13 | C16 | 115.1° | 119.9° |
C13 | C12 | H22 | 122.7° | 120.4° |
C12 | C20 | N21 | 117.0° | 119.2° |
C12 | C20 | N24 | 132.0° | 132.8° |
C20 | C12 | H22 | 122.7° | 120.5° |
C14 | C13 | C16 | 120.8° | 119.9° |
C13 | C14 | N15 | 121.2° | 121.0° |
C13 | C14 | C27 | 125.4° | 119.6° |
C13 | C16 | F17 | 111.5° | 109.5° |
C13 | C16 | F18 | 110.7° | 109.4° |
C13 | C16 | F19 | 110.8° | 109.5° |
N15 | C14 | C27 | 113.2° | 119.5° |
C14 | N15 | N21 | 114.8° | 120.6° |
C14 | C27 | C28 | 109.8° | 109.5° |
C14 | C27 | H14 | 109.4° | 109.5° |
C14 | C27 | H15 | 109.4° | 109.4° |
N15 | N21 | C20 | 128.3° | 120.0° |
N15 | N21 | C22 | 126.0° | 133.0° |
F17 | C16 | F18 | 107.4° | 109.5° |
F17 | C16 | F19 | 107.5° | 109.5° |
F18 | C16 | F19 | 108.8° | 109.5° |
N21 | C20 | N24 | 111.1° | 108.0° |
C20 | N21 | C22 | 105.7° | 107.0° |
C20 | N24 | C23 | 106.8° | 109.1° |
N21 | C22 | C23 | 103.8° | 107.2° |
N21 | C22 | C25 | 119.9° | 126.4° |
C23 | C22 | C25 | 136.1° | 126.3° |
C22 | C23 | N24 | 112.6° | 108.6° |
C22 | C23 | C26 | 130.7° | 125.7° |
C22 | C25 | H8 | 109.5° | 109.4° |
C22 | C25 | H9 | 109.4° | 109.4° |
C22 | C25 | H10 | 109.4° | 109.5° |
N24 | C23 | C26 | 116.7° | 125.7° |
C23 | C26 | H11 | 109.5° | 109.5° |
C23 | C26 | H12 | 109.4° | 109.5° |
C23 | C26 | H13 | 109.5° | 109.5° |
C28 | C27 | H14 | 109.4° | 109.5° |
C28 | C27 | H15 | 109.4° | 109.4° |
C27 | C28 | H16 | 110.5° | 109.5° |
C27 | C28 | H17 | 110.6° | 109.5° |
H1 | C07 | H2 | 109.5° | 109.9° |
H3 | C10 | H4 | 109.5° | 110.6° |
H5 | C11 | H6 | 109.4° | 109.4° |
H5 | C11 | H7 | 109.5° | 109.5° |
H6 | C11 | H7 | 109.5° | 109.4° |
H8 | C25 | H9 | 109.5° | 109.4° |
H8 | C25 | H10 | 109.5° | 109.5° |
H9 | C25 | H10 | 109.5° | 109.5° |
H11 | C26 | H12 | 109.5° | 109.4° |
H11 | C26 | H13 | 109.5° | 109.5° |
H12 | C26 | H13 | 109.5° | 109.4° |
H14 | C27 | H15 | 109.5° | 109.5° |
H16 | C28 | H17 | 109.4° | 109.4° |
H18 | C08 | H19 | 109.5° | 110.4° |
H20 | C09 | H21 | 109.4° | 110.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N02 | N01 | C05 | C11 | 178.3° | 180.0° |
N01 | N02 | C03 | N04 | 3.0° | 0.2° |
N01 | N02 | C03 | N06 | 177.0° | 180.0° |
N02 | N01 | C05 | N04 | 2.1° | 0.3° |
N02 | N01 | C05 | C28 | 177.3° | 180.0° |
N02 | N01 | C11 | H5 | 0.0° | 90.0° |
N02 | N01 | C11 | H6 | 120.0° | 150.0° |
N02 | N01 | C11 | H7 | 120.0° | 30.0° |
C05 | N01 | N02 | C03 | 2.9° | 0.0° |
N01 | C05 | N04 | C03 | 0.3° | 0.5° |
N01 | C05 | N04 | C28 | 179.4° | 179.7° |
N01 | C05 | C28 | C27 | 121.3° | 90.0° |
C05 | N01 | C11 | H5 | 178.0° | 90.0° |
C05 | N01 | C11 | H6 | 58.0° | 30.0° |
C05 | N01 | C11 | H7 | 62.0° | 150.0° |
N01 | C05 | C28 | H16 | 119.4° | 149.9° |
N01 | C05 | C28 | H17 | 2.0° | 30.0° |
C11 | N01 | N02 | C03 | 178.8° | 180.0° |
C11 | N01 | C05 | N04 | 179.7° | 179.7° |
C11 | N01 | C05 | C28 | 1.0° | 0.0° |
N01 | C11 | H5 | H6 | 120.0° | 120.0° |
N01 | C11 | H5 | H7 | 120.0° | 120.0° |
N01 | C11 | H6 | H7 | 120.0° | 120.0° |
N02 | C03 | N04 | N06 | 173.8° | 179.7° |
N02 | C03 | N04 | C05 | 1.8° | 0.5° |
N02 | C03 | N06 | C07 | 161.5° | 0.0° |
N02 | C03 | N06 | C10 | 21.5° | 117.4° |
C03 | N04 | C05 | C28 | 179.0° | 179.8° |
N04 | C03 | N06 | C07 | 24.7° | 179.7° |
N04 | C03 | N06 | C10 | 164.7° | 63.0° |
N06 | C03 | N04 | C05 | 175.6° | 179.8° |
C03 | N06 | C07 | C10 | 141.7° | 120.5° |
C03 | N06 | C07 | C08 | 158.8° | 145.8° |
C03 | N06 | C10 | C09 | 168.5° | 159.7° |
C03 | N06 | C07 | H1 | 39.5° | 26.5° |
C03 | N06 | C07 | H2 | 81.9° | 94.7° |
C03 | N06 | C10 | H3 | 73.1° | 81.9° |
C03 | N06 | C10 | H4 | 50.1° | 41.1° |
N04 | C05 | C28 | C27 | 58.0° | 90.3° |
N04 | C05 | C28 | H16 | 61.3° | 29.7° |
N04 | C05 | C28 | H17 | 177.3° | 149.6° |
C05 | C28 | C27 | C14 | 169.9° | 180.0° |
C05 | C28 | C27 | H16 | 119.3° | 120.1° |
C05 | C28 | C27 | H17 | 119.3° | 120.0° |
C05 | C28 | C27 | H14 | 70.1° | 60.0° |
C05 | C28 | C27 | H15 | 49.8° | 60.0° |
C05 | C28 | H16 | H17 | 122.1° | 119.9° |
N06 | C07 | C08 | H1 | 119.3° | 119.4° |
N06 | C07 | C08 | H2 | 119.3° | 119.6° |
N06 | C07 | C08 | C09 | 1.7° | 1.3° |
C07 | N06 | C10 | C09 | 27.1° | 39.2° |
N06 | C07 | H1 | H2 | 122.0° | 121.3° |
C07 | N06 | C10 | H3 | 145.5° | 157.7° |
C07 | N06 | C10 | H4 | 91.3° | 79.4° |
N06 | C07 | C08 | H18 | 117.8° | 120.1° |
N06 | C07 | C08 | H19 | 121.2° | 117.6° |
C10 | N06 | C07 | C08 | 17.1° | 25.4° |
N06 | C10 | C09 | C08 | 26.7° | 37.4° |
N06 | C10 | C09 | H3 | 118.4° | 118.5° |
N06 | C10 | C09 | H4 | 118.4° | 118.5° |
C10 | N06 | C07 | H1 | 102.2° | 94.0° |
C10 | N06 | C07 | H2 | 136.4° | 144.8° |
N06 | C10 | H3 | H4 | 124.5° | 123.0° |
N06 | C10 | C09 | H20 | 146.4° | 80.9° |
N06 | C10 | C09 | H21 | 93.0° | 155.8° |
C07 | C08 | C09 | H18 | 119.5° | 118.9° |
C07 | C08 | C09 | H19 | 119.5° | 118.9° |
C07 | C08 | C09 | C10 | 18.2° | 21.9° |
C08 | C07 | H1 | H2 | 122.1° | 121.1° |
C07 | C08 | H18 | H19 | 121.4° | 122.2° |
C07 | C08 | C09 | H20 | 137.9° | 96.4° |
C07 | C08 | C09 | H21 | 101.5° | 140.3° |
C08 | C09 | C10 | H20 | 119.7° | 118.3° |
C08 | C09 | C10 | H21 | 119.7° | 118.4° |
C09 | C08 | C07 | H1 | 121.0° | 118.1° |
C09 | C08 | C07 | H2 | 117.6° | 120.8° |
C08 | C09 | C10 | H3 | 145.1° | 155.8° |
C08 | C09 | C10 | H4 | 91.7° | 81.1° |
C09 | C08 | H18 | H19 | 121.4° | 122.1° |
C08 | C09 | H20 | H21 | 120.9° | 123.2° |
C09 | C10 | H3 | H4 | 124.5° | 123.2° |
C10 | C09 | C08 | H18 | 101.3° | 96.9° |
C10 | C09 | C08 | H19 | 137.7° | 140.8° |
C10 | C09 | H20 | H21 | 120.9° | 123.3° |
C13 | C12 | C20 | H22 | 180.0° | 180.0° |
C12 | C13 | C14 | C16 | 176.8° | 179.7° |
C12 | C13 | C14 | N15 | 3.5° | 0.4° |
C12 | C13 | C14 | C27 | 176.9° | 179.8° |
C12 | C13 | C16 | F17 | 103.9° | 0.3° |
C12 | C13 | C16 | F18 | 15.6° | 120.3° |
C12 | C13 | C16 | F19 | 136.4° | 119.7° |
C13 | C12 | C20 | N21 | 0.5° | 0.6° |
C13 | C12 | C20 | N24 | 179.9° | 179.5° |
C20 | C12 | C13 | C14 | 1.1° | 0.0° |
C20 | C12 | C13 | C16 | 178.1° | 179.7° |
C12 | C20 | N21 | N15 | 0.1° | 0.8° |
C12 | C20 | N21 | N24 | 179.7° | 179.1° |
C12 | C20 | N21 | C22 | 178.1° | 179.9° |
C12 | C20 | N24 | C23 | 178.3° | 179.7° |
C13 | C14 | N15 | C27 | 174.2° | 179.9° |
C13 | C14 | N15 | N21 | 3.6° | 0.1° |
C14 | C13 | C16 | F17 | 79.0° | 180.0° |
C14 | C13 | C16 | F18 | 161.5° | 60.0° |
C14 | C13 | C16 | F19 | 40.7° | 60.0° |
C13 | C14 | C27 | C28 | 95.4° | 180.0° |
C13 | C14 | C27 | H14 | 144.5° | 59.9° |
C13 | C14 | C27 | H15 | 24.6° | 60.1° |
C14 | C13 | C12 | H22 | 178.9° | 180.0° |
C16 | C13 | C14 | N15 | 179.7° | 180.0° |
C16 | C13 | C14 | C27 | 6.3° | 0.1° |
C13 | C16 | F17 | F18 | 121.5° | 119.9° |
C13 | C16 | F17 | F19 | 121.7° | 120.0° |
C13 | C16 | F18 | F19 | 122.0° | 120.0° |
C16 | C13 | C12 | H22 | 1.9° | 0.3° |
C14 | N15 | N21 | C20 | 2.0° | 0.5° |
C14 | N15 | N21 | C22 | 175.6° | 179.5° |
N15 | C14 | C27 | C28 | 90.7° | 0.1° |
N15 | C14 | C27 | H14 | 29.3° | 119.9° |
N15 | C14 | C27 | H15 | 149.2° | 120.1° |
C27 | C14 | N15 | N21 | 177.7° | 180.0° |
C14 | C27 | C28 | H14 | 120.1° | 120.1° |
C14 | C27 | C28 | H15 | 120.1° | 119.9° |
C14 | C27 | H14 | H15 | 119.9° | 120.0° |
C14 | C27 | C28 | H16 | 70.8° | 59.9° |
C14 | C27 | C28 | H17 | 50.5° | 60.0° |
N15 | N21 | C20 | C22 | 178.0° | 179.2° |
N15 | N21 | C20 | N24 | 179.8° | 180.0° |
N15 | N21 | C22 | C23 | 179.4° | 179.1° |
N15 | N21 | C22 | C25 | 4.0° | 0.1° |
F17 | C16 | F18 | F19 | 116.0° | 120.0° |
C20 | N21 | C22 | C23 | 1.4° | 0.0° |
C20 | N21 | C22 | C25 | 177.9° | 179.3° |
N21 | C20 | N24 | C23 | 2.0° | 1.3° |
N21 | C20 | C12 | H22 | 179.5° | 179.4° |
N24 | C20 | N21 | C22 | 2.1° | 0.8° |
C20 | N24 | C23 | C22 | 1.1° | 1.3° |
C20 | N24 | C23 | C26 | 179.7° | 178.7° |
N24 | C20 | C12 | H22 | 0.2° | 0.6° |
N21 | C22 | C23 | C25 | 175.7° | 179.3° |
N21 | C22 | C23 | N24 | 0.2° | 0.8° |
N21 | C22 | C23 | C26 | 178.1° | 179.2° |
N21 | C22 | C25 | H8 | 91.8° | 89.1° |
N21 | C22 | C25 | H9 | 148.3° | 30.8° |
N21 | C22 | C25 | H10 | 28.3° | 150.9° |
C22 | C23 | N24 | C26 | 178.6° | 180.0° |
C23 | C22 | C25 | H8 | 93.1° | 90.1° |
C23 | C22 | C25 | H9 | 26.9° | 150.0° |
C23 | C22 | C25 | H10 | 146.9° | 30.0° |
C22 | C23 | C26 | H11 | 178.3° | 90.0° |
C22 | C23 | C26 | H12 | 58.3° | 150.0° |
C22 | C23 | C26 | H13 | 61.7° | 30.0° |
C25 | C22 | C23 | N24 | 175.9° | 180.0° |
C25 | C22 | C23 | C26 | 2.5° | 0.0° |
C22 | C25 | H8 | H9 | 120.0° | 119.9° |
C22 | C25 | H8 | H10 | 120.0° | 120.0° |
C22 | C25 | H9 | H10 | 120.0° | 120.0° |
N24 | C23 | C26 | H11 | 0.0° | 90.0° |
N24 | C23 | C26 | H12 | 120.0° | 30.0° |
N24 | C23 | C26 | H13 | 120.0° | 150.0° |
C23 | C26 | H11 | H12 | 120.0° | 120.0° |
C23 | C26 | H11 | H13 | 120.0° | 120.0° |
C23 | C26 | H12 | H13 | 120.0° | 120.0° |
C28 | C27 | H14 | H15 | 119.8° | 120.0° |
C27 | C28 | H16 | H17 | 122.0° | 120.0° |
H1 | C07 | C08 | H18 | 1.5° | 0.7° |
H1 | C07 | C08 | H19 | 119.5° | 123.0° |
H2 | C07 | C08 | H18 | 122.9° | 120.4° |
H2 | C07 | C08 | H19 | 1.9° | 1.9° |
H3 | C10 | C09 | H20 | 95.2° | 37.6° |
H3 | C10 | C09 | H21 | 25.4° | 85.8° |
H4 | C10 | C09 | H20 | 28.0° | 160.6° |
H4 | C10 | C09 | H21 | 148.6° | 37.3° |
H5 | C11 | H6 | H7 | 120.0° | 120.0° |
H8 | C25 | H9 | H10 | 120.0° | 120.1° |
H11 | C26 | H12 | H13 | 120.0° | 120.0° |
H14 | C27 | C28 | H16 | 49.3° | 180.0° |
H14 | C27 | C28 | H17 | 170.6° | 60.1° |
H15 | C27 | C28 | H16 | 169.1° | 60.0° |
H15 | C27 | C28 | H17 | 69.5° | 180.0° |
H18 | C08 | C09 | H20 | 18.4° | 144.7° |
H18 | C08 | C09 | H21 | 138.9° | 21.5° |
H19 | C08 | C09 | H20 | 102.5° | 22.5° |
H19 | C08 | C09 | H21 | 18.0° | 100.7° |