Q9J
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O12 | C11 | sing | 1.43Å | 1.43Å | |
C11 | C07 | sing | 1.54Å | 1.53Å | |
C11 | C10 | sing | 1.54Å | 1.52Å | |
C07 | N06 | sing | 1.47Å | 1.46Å | |
C07 | C08 | sing | 1.54Å | 1.53Å | |
O03 | C02 | doub | 1.22Å | 1.24Å | |
N06 | C05 | sing | 1.38Å | 1.37Å | |
C10 | C09 | sing | 1.54Å | 1.54Å | |
C08 | C09 | sing | 1.54Å | 1.53Å | |
C02 | N01 | sing | 1.35Å | 1.33Å | |
C02 | C04 | sing | 1.47Å | 1.47Å | |
C09 | C13 | sing | 1.53Å | 1.52Å | |
C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
C05 | N14 | sing | 1.37Å | 1.35Å | Aromatic |
C04 | C16 | sing | 1.47Å | 1.43Å | Aromatic |
N14 | C13 | sing | 1.46Å | 1.46Å | |
N14 | N15 | sing | 1.39Å | 1.37Å | Aromatic |
C16 | N15 | doub | 1.31Å | 1.33Å | Aromatic |
C16 | C17 | sing | 1.48Å | 1.47Å | |
C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.36Å | 1.38Å | Aromatic |
C17 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
C25 | C24 | doub | 1.41Å | 1.40Å | Aromatic |
C20 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
C20 | S21 | sing | 1.76Å | 1.73Å | Aromatic |
C24 | N23 | sing | 1.35Å | 1.39Å | Aromatic |
S21 | C22 | sing | 1.71Å | 1.74Å | Aromatic |
N23 | C22 | doub | 1.28Å | 1.29Å | Aromatic |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C22 | H5 | sing | 1.08Å | 1.08Å | |
N01 | H6 | sing | 0.97Å | 1.00Å | |
N01 | H7 | sing | 0.97Å | 1.00Å | |
N06 | H8 | sing | 1.01Å | 1.00Å | |
C07 | H9 | sing | 1.09Å | 1.10Å | |
C08 | H10 | sing | 1.09Å | 1.10Å | |
C08 | H11 | sing | 1.09Å | 1.10Å | |
C09 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
O12 | H14 | sing | 0.97Å | 0.95Å | |
C18 | H15 | sing | 1.08Å | 1.08Å | |
C19 | H16 | sing | 1.08Å | 1.08Å | |
C25 | H17 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O12 | C11 | C07 | 110.1° | 110.0° |
O12 | C11 | C10 | 110.0° | 110.0° |
O12 | C11 | H13 | 111.3° | 110.0° |
C11 | O12 | H14 | 109.5° | 114.0° |
C07 | C11 | C10 | 105.3° | 106.7° |
C11 | C07 | N06 | 112.9° | 108.7° |
C11 | C07 | C08 | 99.8° | 104.8° |
C11 | C07 | H9 | 109.1° | 111.7° |
C07 | C11 | H13 | 109.9° | 110.0° |
C11 | C10 | C09 | 105.5° | 106.7° |
C11 | C10 | H1 | 110.5° | 110.0° |
C11 | C10 | H2 | 110.5° | 110.1° |
C10 | C11 | H13 | 110.0° | 110.0° |
N06 | C07 | C08 | 115.5° | 109.2° |
C07 | N06 | C05 | 129.3° | 111.0° |
C07 | N06 | H8 | 104.3° | 111.0° |
N06 | C07 | H9 | 110.0° | 111.1° |
C07 | C08 | C09 | 103.8° | 103.9° |
C08 | C07 | H9 | 109.0° | 111.1° |
C07 | C08 | H10 | 110.8° | 110.5° |
C07 | C08 | H11 | 110.9° | 110.5° |
O03 | C02 | N01 | 120.1° | 120.0° |
O03 | C02 | C04 | 119.2° | 120.0° |
N06 | C05 | C04 | 125.4° | 128.6° |
N06 | C05 | N14 | 127.4° | 123.9° |
C05 | N06 | H8 | 104.3° | 111.0° |
C10 | C09 | C08 | 104.8° | 104.6° |
C10 | C09 | C13 | 112.9° | 108.2° |
C09 | C10 | H1 | 110.5° | 110.0° |
C09 | C10 | H2 | 110.5° | 110.0° |
C10 | C09 | H12 | 109.4° | 111.3° |
C08 | C09 | C13 | 110.3° | 109.3° |
C09 | C08 | H10 | 110.9° | 110.6° |
C09 | C08 | H11 | 110.9° | 110.5° |
C08 | C09 | H12 | 109.6° | 111.2° |
N01 | C02 | C04 | 120.7° | 119.9° |
C02 | N01 | H6 | 120.0° | 120.1° |
C02 | N01 | H7 | 120.0° | 120.0° |
C02 | C04 | C05 | 125.4° | 126.8° |
C02 | C04 | C16 | 130.2° | 126.8° |
C09 | C13 | N14 | 117.9° | 109.0° |
C09 | C13 | H3 | 107.3° | 109.6° |
C09 | C13 | H4 | 107.3° | 109.6° |
C13 | C09 | H12 | 109.6° | 111.8° |
C04 | C05 | N14 | 107.2° | 107.5° |
C05 | C04 | C16 | 104.3° | 106.4° |
C05 | N14 | C13 | 132.4° | 122.8° |
C05 | N14 | N15 | 111.8° | 109.3° |
C04 | C16 | N15 | 111.1° | 107.2° |
C04 | C16 | C17 | 131.0° | 126.4° |
C13 | N14 | N15 | 115.8° | 127.9° |
N14 | C13 | H3 | 107.3° | 109.5° |
N14 | C13 | H4 | 107.3° | 109.6° |
N14 | N15 | C16 | 105.5° | 109.7° |
N15 | C16 | C17 | 117.9° | 126.4° |
C16 | C17 | C18 | 120.6° | 119.8° |
C16 | C17 | C25 | 119.1° | 119.9° |
C17 | C18 | C19 | 121.0° | 120.1° |
C18 | C17 | C25 | 120.2° | 120.3° |
C17 | C18 | H15 | 119.5° | 120.0° |
C18 | C19 | C20 | 118.8° | 120.4° |
C19 | C18 | H15 | 119.5° | 119.9° |
C18 | C19 | H16 | 120.6° | 119.8° |
C17 | C25 | C24 | 119.2° | 120.1° |
C17 | C25 | H17 | 120.4° | 120.0° |
C19 | C20 | C24 | 121.3° | 120.5° |
C19 | C20 | S21 | 128.7° | 131.6° |
C20 | C19 | H16 | 120.6° | 119.8° |
C25 | C24 | C20 | 119.4° | 118.6° |
C25 | C24 | N23 | 126.3° | 129.6° |
C24 | C25 | H17 | 120.4° | 120.0° |
C24 | C20 | S21 | 110.0° | 107.9° |
C20 | C24 | N23 | 114.3° | 111.8° |
C20 | S21 | C22 | 88.4° | 90.9° |
C24 | N23 | C22 | 110.3° | 117.8° |
S21 | C22 | N23 | 117.1° | 111.6° |
S21 | C22 | H5 | 121.5° | 124.2° |
N23 | C22 | H5 | 121.4° | 124.3° |
H1 | C10 | H2 | 109.5° | 110.0° |
H3 | C13 | H4 | 109.5° | 109.5° |
H6 | N01 | H7 | 120.0° | 120.0° |
H10 | C08 | H11 | 109.5° | 110.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O12 | C11 | C07 | C10 | 118.5° | 119.3° |
O12 | C11 | C07 | H13 | 123.1° | 121.4° |
O12 | C11 | C10 | H13 | 123.0° | 121.4° |
O12 | C11 | C07 | N06 | 159.9° | 145.2° |
O12 | C11 | C07 | C08 | 76.9° | 98.1° |
O12 | C11 | C10 | C09 | 95.3° | 120.0° |
O12 | C11 | C10 | H1 | 145.3° | 0.7° |
O12 | C11 | C10 | H2 | 24.0° | 120.7° |
O12 | C11 | C07 | H9 | 37.3° | 22.3° |
C07 | C11 | C10 | H13 | 118.4° | 119.3° |
C11 | C07 | N06 | C08 | 114.0° | 113.8° |
C11 | C07 | N06 | H9 | 122.1° | 123.4° |
C11 | C07 | C08 | H9 | 114.2° | 120.8° |
C11 | C07 | N06 | C05 | 74.0° | 24.6° |
C07 | C11 | C10 | C09 | 23.3° | 0.6° |
C11 | C07 | C08 | C09 | 44.5° | 34.9° |
C07 | C11 | C10 | H1 | 96.1° | 118.6° |
C07 | C11 | C10 | H2 | 142.6° | 120.0° |
C11 | C07 | N06 | H8 | 163.4° | 148.5° |
C11 | C07 | C08 | H10 | 74.6° | 83.7° |
C11 | C07 | C08 | H11 | 163.6° | 153.6° |
C07 | C11 | O12 | H14 | 180.0° | 180.0° |
C10 | C11 | C07 | N06 | 81.5° | 95.5° |
C10 | C11 | C07 | C08 | 41.7° | 21.2° |
C11 | C10 | C09 | H1 | 119.4° | 119.3° |
C11 | C10 | C09 | H2 | 119.4° | 119.4° |
C11 | C10 | C09 | C08 | 4.8° | 22.2° |
C11 | C10 | C09 | C13 | 115.3° | 94.2° |
C11 | C10 | H1 | H2 | 121.8° | 121.4° |
C10 | C11 | C07 | H9 | 155.9° | 141.6° |
C11 | C10 | C09 | H12 | 122.3° | 142.5° |
C10 | C11 | O12 | H14 | 64.4° | 62.7° |
N06 | C07 | C08 | H9 | 124.4° | 122.8° |
C07 | N06 | C05 | H8 | 122.6° | 123.9° |
N06 | C07 | C08 | C09 | 76.9° | 81.4° |
C07 | N06 | C05 | C04 | 169.7° | 115.6° |
C07 | N06 | C05 | N14 | 10.8° | 64.1° |
N06 | C07 | C08 | H10 | 164.0° | 160.0° |
N06 | C07 | C08 | H11 | 42.2° | 37.2° |
N06 | C07 | C11 | H13 | 36.8° | 23.8° |
C08 | C07 | N06 | C05 | 40.0° | 89.2° |
C07 | C08 | C09 | C10 | 30.9° | 35.3° |
C07 | C08 | C09 | H10 | 119.1° | 118.6° |
C07 | C08 | C09 | H11 | 119.1° | 118.6° |
C07 | C08 | C09 | C13 | 90.9° | 80.3° |
C08 | C07 | N06 | H8 | 82.6° | 34.7° |
C07 | C08 | H10 | H11 | 122.6° | 122.7° |
C07 | C08 | C09 | H12 | 148.3° | 155.7° |
C08 | C07 | C11 | H13 | 160.1° | 140.5° |
O03 | C02 | N01 | C04 | 177.8° | 179.9° |
O03 | C02 | C04 | C05 | 20.7° | 90.0° |
O03 | C02 | C04 | C16 | 159.4° | 89.9° |
O03 | C02 | N01 | H6 | 0.0° | 180.0° |
O03 | C02 | N01 | H7 | 180.0° | 0.0° |
N06 | C05 | C04 | C02 | 0.3° | 0.4° |
N06 | C05 | C04 | N14 | 179.6° | 179.8° |
N06 | C05 | C04 | C16 | 179.8° | 179.6° |
N06 | C05 | N14 | C13 | 0.7° | 0.5° |
N06 | C05 | N14 | N15 | 180.0° | 179.6° |
C05 | N06 | C07 | H9 | 163.9° | 147.9° |
C10 | C09 | C08 | C13 | 121.8° | 115.7° |
C10 | C09 | C08 | H12 | 117.4° | 120.3° |
C10 | C09 | C13 | H12 | 122.3° | 123.0° |
C10 | C09 | C13 | N14 | 55.0° | 28.2° |
C09 | C10 | H1 | H2 | 121.8° | 121.4° |
C10 | C09 | C13 | H3 | 66.2° | 91.6° |
C10 | C09 | C13 | H4 | 176.2° | 148.2° |
C10 | C09 | C08 | H10 | 88.1° | 83.3° |
C10 | C09 | C08 | H11 | 150.0° | 153.9° |
C09 | C10 | C11 | H13 | 141.7° | 118.7° |
C08 | C09 | C13 | H12 | 120.8° | 123.6° |
C08 | C09 | C13 | N14 | 61.9° | 85.2° |
C08 | C09 | C10 | H1 | 124.2° | 97.0° |
C08 | C09 | C10 | H2 | 114.6° | 141.6° |
C08 | C09 | C13 | H3 | 176.9° | 155.0° |
C08 | C09 | C13 | H4 | 59.3° | 34.8° |
C09 | C08 | C07 | H9 | 158.7° | 155.8° |
C09 | C08 | H10 | H11 | 122.6° | 122.8° |
N01 | C02 | C04 | C05 | 157.1° | 90.0° |
N01 | C02 | C04 | C16 | 22.8° | 90.1° |
C02 | N01 | H6 | H7 | 180.0° | 180.0° |
C02 | C04 | C05 | C16 | 179.9° | 179.9° |
C02 | C04 | C05 | N14 | 179.3° | 179.8° |
C02 | C04 | C16 | N15 | 179.3° | 179.9° |
C02 | C04 | C16 | C17 | 1.2° | 0.1° |
C04 | C02 | N01 | H6 | 177.8° | 0.0° |
C04 | C02 | N01 | H7 | 2.2° | 180.0° |
C09 | C13 | N14 | C05 | 19.7° | 62.0° |
C09 | C13 | N14 | H3 | 121.2° | 119.9° |
C09 | C13 | N14 | H4 | 121.2° | 120.0° |
C09 | C13 | N14 | N15 | 159.6° | 118.1° |
C13 | C09 | C10 | H1 | 4.0° | 146.5° |
C13 | C09 | C10 | H2 | 125.3° | 25.2° |
C09 | C13 | H3 | H4 | 116.2° | 120.3° |
C13 | C09 | C08 | H10 | 150.0° | 161.0° |
C13 | C09 | C08 | H11 | 28.2° | 38.2° |
C04 | C05 | N14 | C13 | 179.8° | 179.7° |
C04 | C05 | N14 | N15 | 0.4° | 0.2° |
C05 | C04 | C16 | N15 | 0.6° | 0.0° |
C05 | C04 | C16 | C17 | 178.7° | 179.9° |
C04 | C05 | N06 | H8 | 67.7° | 120.5° |
N14 | C05 | C04 | C16 | 0.6° | 0.1° |
C05 | N14 | C13 | N15 | 179.3° | 179.9° |
C05 | N14 | N15 | C16 | 0.1° | 0.2° |
C05 | N14 | C13 | H3 | 140.8° | 178.1° |
C05 | N14 | C13 | H4 | 101.5° | 57.9° |
N14 | C05 | N06 | H8 | 111.8° | 59.8° |
C04 | C16 | N15 | N14 | 0.3° | 0.1° |
C04 | C16 | N15 | C17 | 178.4° | 179.9° |
C04 | C16 | C17 | C18 | 49.2° | 34.8° |
C04 | C16 | C17 | C25 | 130.5° | 144.9° |
C13 | N14 | N15 | C16 | 179.5° | 179.7° |
N14 | C13 | H3 | H4 | 116.2° | 120.2° |
N14 | C13 | C09 | H12 | 177.3° | 151.2° |
N14 | N15 | C16 | C17 | 178.7° | 179.9° |
N15 | N14 | C13 | H3 | 38.5° | 1.8° |
N15 | N14 | C13 | H4 | 79.2° | 121.9° |
N15 | C16 | C17 | C18 | 132.8° | 145.3° |
N15 | C16 | C17 | C25 | 47.6° | 35.0° |
C16 | C17 | C18 | C25 | 179.6° | 179.7° |
C16 | C17 | C18 | C19 | 179.4° | 179.7° |
C16 | C17 | C25 | C24 | 179.8° | 180.0° |
C16 | C17 | C18 | H15 | 0.6° | 0.3° |
C16 | C17 | C25 | H17 | 0.2° | 0.0° |
C17 | C18 | C19 | H15 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 0.6° | 0.1° |
C18 | C17 | C25 | C24 | 0.2° | 0.3° |
C17 | C18 | C19 | H16 | 179.4° | 180.0° |
C18 | C17 | C25 | H17 | 179.8° | 179.7° |
C19 | C18 | C17 | C25 | 0.2° | 0.0° |
C18 | C19 | C20 | H16 | 180.0° | 179.9° |
C18 | C19 | C20 | C24 | 0.7° | 0.4° |
C18 | C19 | C20 | S21 | 179.8° | 179.6° |
C17 | C25 | C24 | H17 | 180.0° | 180.0° |
C17 | C25 | C24 | C20 | 0.1° | 0.6° |
C17 | C25 | C24 | N23 | 179.7° | 179.5° |
C25 | C17 | C18 | H15 | 179.8° | 180.0° |
C19 | C20 | C24 | C25 | 0.3° | 0.6° |
C19 | C20 | C24 | S21 | 179.3° | 179.4° |
C19 | C20 | C24 | N23 | 179.3° | 179.4° |
C19 | C20 | S21 | C22 | 179.3° | 179.3° |
C20 | C19 | C18 | H15 | 179.3° | 180.0° |
C25 | C24 | C20 | N23 | 179.6° | 180.0° |
C25 | C24 | C20 | S21 | 179.6° | 180.0° |
C25 | C24 | N23 | C22 | 179.6° | 180.0° |
C24 | C20 | S21 | C22 | 0.0° | 0.0° |
C20 | C24 | N23 | C22 | 0.1° | 0.0° |
C24 | C20 | C19 | H16 | 179.3° | 179.7° |
C20 | C24 | C25 | H17 | 179.9° | 179.4° |
S21 | C20 | C24 | N23 | 0.0° | 0.0° |
C20 | S21 | C22 | N23 | 0.1° | 0.0° |
C20 | S21 | C22 | H5 | 179.9° | 180.0° |
S21 | C20 | C19 | H16 | 0.2° | 0.5° |
C24 | N23 | C22 | S21 | 0.1° | 0.0° |
C24 | N23 | C22 | H5 | 179.9° | 180.0° |
N23 | C24 | C25 | H17 | 0.3° | 0.5° |
S21 | C22 | N23 | H5 | 180.0° | 180.0° |
H1 | C10 | C09 | H12 | 118.4° | 23.2° |
H1 | C10 | C11 | H13 | 22.3° | 122.1° |
H2 | C10 | C09 | H12 | 2.9° | 98.1° |
H2 | C10 | C11 | H13 | 99.0° | 0.7° |
H3 | C13 | C09 | H12 | 56.1° | 31.4° |
H4 | C13 | C09 | H12 | 61.5° | 88.8° |
H8 | N06 | C07 | H9 | 41.3° | 88.1° |
H9 | C07 | C08 | H10 | 39.7° | 37.1° |
H9 | C07 | C08 | H11 | 82.2° | 85.6° |
H9 | C07 | C11 | H13 | 85.8° | 99.1° |
H10 | C08 | C09 | H12 | 29.2° | 37.1° |
H11 | C08 | C09 | H12 | 92.6° | 85.7° |
H13 | C11 | O12 | H14 | 57.8° | 58.6° |
H15 | C18 | C19 | H16 | 0.7° | 0.0° |