Q9M
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C25 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
S27 | C16 | sing | 1.77Å | 1.71Å | Aromatic |
S27 | C13 | sing | 1.76Å | 1.72Å | Aromatic |
N17 | C16 | sing | 1.39Å | 1.45Å | |
N17 | C18 | sing | 1.35Å | 1.45Å | |
C19 | C20 | sing | 1.51Å | 1.51Å | |
C19 | C18 | sing | 1.51Å | 1.52Å | |
C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | N15 | doub | 1.30Å | 1.33Å | Aromatic |
C18 | O26 | doub | 1.21Å | 1.18Å | |
C13 | O12 | sing | 1.36Å | 1.41Å | |
C13 | N14 | doub | 1.30Å | 1.33Å | Aromatic |
O12 | C10 | sing | 1.43Å | 1.35Å | |
C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C10 | sing | 1.54Å | 1.41Å | |
C11 | N08 | sing | 1.48Å | 1.49Å | |
C10 | C09 | sing | 1.54Å | 1.47Å | |
N15 | N14 | sing | 1.26Å | 1.37Å | Aromatic |
N06 | N05 | sing | 1.38Å | 1.35Å | Aromatic |
N06 | C07 | doub | 1.30Å | 1.29Å | Aromatic |
N08 | C09 | sing | 1.48Å | 1.48Å | |
N08 | C07 | sing | 1.39Å | 1.45Å | |
N05 | C04 | doub | 1.30Å | 1.32Å | Aromatic |
C07 | S28 | sing | 1.76Å | 1.71Å | Aromatic |
O29 | C02 | doub | 1.21Å | 1.17Å | |
C04 | S28 | sing | 1.76Å | 1.70Å | Aromatic |
C04 | N03 | sing | 1.39Å | 1.46Å | |
C02 | N03 | sing | 1.35Å | 1.44Å | |
C02 | C01 | sing | 1.51Å | 1.53Å | |
C31 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
C31 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
C32 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
C01 | C30 | sing | 1.51Å | 1.52Å | |
C30 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
C33 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
C35 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C21 | H2 | sing | 1.08Å | 1.08Å | |
C22 | H3 | sing | 1.08Å | 1.08Å | |
C24 | H4 | sing | 1.08Å | 1.08Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C09 | H7 | sing | 1.09Å | 1.10Å | |
C09 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
C11 | H10 | sing | 1.09Å | 1.10Å | |
C19 | H11 | sing | 1.09Å | 1.10Å | |
C19 | H12 | sing | 1.09Å | 1.10Å | |
C23 | H13 | sing | 1.08Å | 1.08Å | |
C25 | H14 | sing | 1.08Å | 1.08Å | |
C31 | H15 | sing | 1.08Å | 1.08Å | |
C32 | H16 | sing | 1.08Å | 1.08Å | |
C33 | H17 | sing | 1.08Å | 1.08Å | |
C34 | H18 | sing | 1.08Å | 1.08Å | |
C35 | H19 | sing | 1.08Å | 1.08Å | |
N03 | H20 | sing | 0.97Å | 1.00Å | |
N17 | H21 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C24 | C25 | C20 | 120.7° | 120.0° |
C25 | C24 | C23 | 119.4° | 120.0° |
C25 | C24 | H4 | 120.3° | 120.0° |
C24 | C25 | H14 | 119.7° | 120.0° |
C25 | C20 | C19 | 119.5° | 120.0° |
C25 | C20 | C21 | 120.4° | 120.0° |
C20 | C25 | H14 | 119.7° | 120.0° |
C24 | C23 | C22 | 119.4° | 120.0° |
C23 | C24 | H4 | 120.3° | 120.0° |
C24 | C23 | H13 | 120.3° | 120.0° |
C16 | S27 | C13 | 95.8° | 88.9° |
S27 | C16 | N17 | 124.9° | 126.1° |
S27 | C16 | N15 | 106.6° | 107.8° |
S27 | C13 | O12 | 128.3° | 126.1° |
S27 | C13 | N14 | 104.9° | 107.8° |
C16 | N17 | C18 | 116.0° | 120.0° |
N17 | C16 | N15 | 128.6° | 126.1° |
C16 | N17 | H21 | 122.0° | 119.9° |
N17 | C18 | C19 | 122.1° | 120.0° |
N17 | C18 | O26 | 118.7° | 120.0° |
C18 | N17 | H21 | 122.0° | 120.1° |
C20 | C19 | C18 | 113.1° | 109.4° |
C19 | C20 | C21 | 120.1° | 120.0° |
C20 | C19 | H11 | 108.5° | 109.5° |
C20 | C19 | H12 | 108.5° | 109.5° |
C19 | C18 | O26 | 119.2° | 120.0° |
C18 | C19 | H11 | 108.6° | 109.4° |
C18 | C19 | H12 | 108.6° | 109.5° |
C20 | C21 | C22 | 118.8° | 120.0° |
C20 | C21 | H2 | 120.6° | 120.0° |
C23 | C22 | C21 | 121.3° | 120.0° |
C23 | C22 | H3 | 119.4° | 120.0° |
C22 | C23 | H13 | 120.3° | 120.0° |
C16 | N15 | N14 | 115.2° | 117.7° |
O12 | C13 | N14 | 126.7° | 126.0° |
C13 | O12 | C10 | 106.6° | 117.0° |
C13 | N14 | N15 | 117.5° | 117.8° |
O12 | C10 | C11 | 124.6° | 113.8° |
O12 | C10 | C09 | 136.3° | 113.7° |
O12 | C10 | H1 | 90.1° | 112.9° |
C22 | C21 | H2 | 120.6° | 120.0° |
C21 | C22 | H3 | 119.4° | 120.0° |
C10 | C11 | N08 | 83.6° | 86.2° |
C11 | C10 | C09 | 99.1° | 86.3° |
C11 | C10 | H1 | 90.1° | 113.7° |
C10 | C11 | H9 | 115.5° | 113.7° |
C10 | C11 | H10 | 115.5° | 113.8° |
C11 | N08 | C09 | 95.5° | 90.8° |
C11 | N08 | C07 | 121.8° | 111.0° |
N08 | C11 | H9 | 115.5° | 113.8° |
N08 | C11 | H10 | 115.5° | 113.8° |
C10 | C09 | N08 | 81.7° | 86.2° |
C09 | C10 | H1 | 90.1° | 113.7° |
C10 | C09 | H7 | 115.9° | 113.8° |
C10 | C09 | H8 | 115.9° | 113.8° |
N05 | N06 | C07 | 112.9° | 115.6° |
N06 | N05 | C04 | 117.6° | 115.7° |
N06 | C07 | N08 | 117.7° | 125.4° |
N06 | C07 | S28 | 110.1° | 109.1° |
C09 | N08 | C07 | 142.7° | 111.0° |
N08 | C09 | H7 | 115.9° | 113.8° |
N08 | C09 | H8 | 115.9° | 113.8° |
N08 | C07 | S28 | 132.1° | 125.4° |
N05 | C04 | S28 | 106.3° | 109.1° |
N05 | C04 | N03 | 124.8° | 125.4° |
C07 | S28 | C04 | 92.7° | 90.5° |
O29 | C02 | N03 | 120.0° | 120.0° |
O29 | C02 | C01 | 115.1° | 120.0° |
S28 | C04 | N03 | 128.8° | 125.4° |
C04 | N03 | C02 | 115.6° | 120.0° |
C04 | N03 | H20 | 122.2° | 120.0° |
N03 | C02 | C01 | 124.8° | 120.1° |
C02 | N03 | H20 | 122.2° | 120.0° |
C02 | C01 | C30 | 104.6° | 109.5° |
C02 | C01 | H5 | 110.7° | 109.4° |
C02 | C01 | H6 | 110.7° | 109.5° |
C32 | C31 | C30 | 119.5° | 120.0° |
C31 | C32 | C33 | 121.5° | 120.0° |
C32 | C31 | H15 | 120.2° | 120.0° |
C31 | C32 | H16 | 119.3° | 120.0° |
C31 | C30 | C01 | 122.5° | 120.0° |
C31 | C30 | C35 | 119.1° | 120.0° |
C30 | C31 | H15 | 120.3° | 120.0° |
C32 | C33 | C34 | 118.9° | 120.0° |
C33 | C32 | H16 | 119.3° | 120.0° |
C32 | C33 | H17 | 120.6° | 120.0° |
C01 | C30 | C35 | 118.4° | 120.0° |
C30 | C01 | H5 | 110.7° | 109.5° |
C30 | C01 | H6 | 110.7° | 109.5° |
C30 | C35 | C34 | 121.0° | 120.0° |
C30 | C35 | H19 | 119.5° | 120.0° |
C33 | C34 | C35 | 120.1° | 120.0° |
C34 | C33 | H17 | 120.6° | 120.0° |
C33 | C34 | H18 | 120.0° | 120.0° |
C35 | C34 | H18 | 119.9° | 120.0° |
C34 | C35 | H19 | 119.5° | 120.0° |
H5 | C01 | H6 | 109.5° | 109.5° |
H7 | C09 | H8 | 109.4° | 112.9° |
H9 | C11 | H10 | 109.4° | 113.0° |
H11 | C19 | H12 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C24 | C25 | C20 | H14 | 180.0° | 179.4° |
C25 | C24 | C23 | H4 | 180.0° | 179.7° |
C24 | C25 | C20 | C19 | 179.2° | 179.7° |
C24 | C25 | C20 | C21 | 0.0° | 0.6° |
C25 | C24 | C23 | C22 | 0.7° | 0.3° |
C25 | C24 | C23 | H13 | 179.3° | 180.0° |
C20 | C25 | C24 | C23 | 0.6° | 0.6° |
C25 | C20 | C19 | C21 | 179.1° | 179.7° |
C25 | C20 | C19 | C18 | 78.1° | 89.7° |
C25 | C20 | C21 | C22 | 0.4° | 0.3° |
C25 | C20 | C21 | H2 | 179.6° | 179.6° |
C20 | C25 | C24 | H4 | 179.4° | 179.7° |
C25 | C20 | C19 | H11 | 161.4° | 30.3° |
C25 | C20 | C19 | H12 | 42.5° | 150.3° |
C24 | C23 | C22 | H13 | 180.0° | 179.7° |
C24 | C23 | C22 | C21 | 0.3° | 0.0° |
C24 | C23 | C22 | H3 | 179.7° | 180.0° |
C23 | C24 | C25 | H14 | 179.4° | 180.0° |
S27 | C16 | N17 | N15 | 178.2° | 179.7° |
S27 | C16 | N17 | C18 | 136.6° | 179.6° |
C16 | S27 | C13 | O12 | 177.7° | 179.9° |
C16 | S27 | C13 | N14 | 0.1° | 0.3° |
S27 | C16 | N15 | N14 | 0.5° | 0.3° |
S27 | C16 | N17 | H21 | 43.4° | 0.3° |
C13 | S27 | C16 | N17 | 178.8° | 180.0° |
C13 | S27 | C16 | N15 | 0.3° | 0.3° |
S27 | C13 | O12 | N14 | 177.4° | 179.8° |
S27 | C13 | O12 | C10 | 128.0° | 179.7° |
S27 | C13 | N14 | N15 | 0.4° | 0.2° |
C16 | N17 | C18 | H21 | 180.0° | 180.0° |
C16 | N17 | C18 | C19 | 178.3° | 180.0° |
C16 | N17 | C18 | O26 | 1.1° | 0.0° |
N17 | C16 | N15 | N14 | 179.0° | 180.0° |
N17 | C18 | C19 | C20 | 68.2° | 180.0° |
N17 | C18 | C19 | O26 | 179.4° | 179.9° |
C18 | N17 | C16 | N15 | 41.6° | 0.0° |
N17 | C18 | C19 | H11 | 171.3° | 60.0° |
N17 | C18 | C19 | H12 | 52.4° | 60.0° |
C20 | C19 | C18 | H11 | 120.5° | 120.0° |
C20 | C19 | C18 | H12 | 120.5° | 120.0° |
C20 | C19 | C18 | O26 | 112.4° | 0.0° |
C19 | C20 | C21 | C22 | 179.6° | 180.0° |
C19 | C20 | C21 | H2 | 0.5° | 0.1° |
C20 | C19 | H11 | H12 | 118.3° | 120.0° |
C19 | C20 | C25 | H14 | 0.8° | 0.3° |
C18 | C19 | C20 | C21 | 102.8° | 90.0° |
C18 | C19 | H11 | H12 | 118.4° | 120.0° |
C19 | C18 | N17 | H21 | 1.7° | 0.1° |
C20 | C21 | C22 | C23 | 0.2° | 0.0° |
C20 | C21 | C22 | H2 | 180.0° | 179.9° |
C20 | C21 | C22 | H3 | 179.8° | 180.0° |
C21 | C20 | C19 | H11 | 17.8° | 150.0° |
C21 | C20 | C19 | H12 | 136.7° | 30.0° |
C21 | C20 | C25 | H14 | 180.0° | 180.0° |
C23 | C22 | C21 | H3 | 180.0° | 180.0° |
C23 | C22 | C21 | H2 | 179.8° | 180.0° |
C22 | C23 | C24 | H4 | 179.3° | 180.0° |
C16 | N15 | N14 | C13 | 0.7° | 0.0° |
N15 | C16 | N17 | H21 | 138.4° | 180.0° |
O26 | C18 | C19 | H11 | 8.1° | 120.0° |
O26 | C18 | C19 | H12 | 127.0° | 120.0° |
O26 | C18 | N17 | H21 | 178.9° | 180.0° |
C13 | O12 | C10 | C11 | 37.8° | 113.2° |
C13 | O12 | C10 | C09 | 141.9° | 150.0° |
O12 | C13 | N14 | N15 | 177.5° | 180.0° |
C13 | O12 | C10 | H1 | 127.9° | 18.5° |
N14 | C13 | O12 | C10 | 54.6° | 0.1° |
O12 | C10 | C11 | C09 | 179.7° | 114.4° |
O12 | C10 | C11 | H1 | 90.2° | 131.3° |
O12 | C10 | C11 | N08 | 179.9° | 90.7° |
O12 | C10 | C09 | H1 | 90.2° | 131.2° |
O12 | C10 | C09 | N08 | 179.9° | 90.8° |
O12 | C10 | C09 | H7 | 65.2° | 23.6° |
O12 | C10 | C09 | H8 | 65.1° | 154.8° |
O12 | C10 | C11 | H9 | 64.6° | 155.0° |
O12 | C10 | C11 | H10 | 64.9° | 23.7° |
C21 | C22 | C23 | H13 | 179.6° | 179.7° |
C10 | C11 | N08 | H9 | 115.3° | 114.3° |
C10 | C11 | N08 | H10 | 115.3° | 114.3° |
C11 | C10 | C09 | H1 | 90.1° | 114.4° |
C10 | C11 | N08 | C09 | 0.4° | 24.7° |
C10 | C11 | N08 | C07 | 178.8° | 137.6° |
C11 | C10 | C09 | H7 | 114.5° | 138.1° |
C11 | C10 | C09 | H8 | 115.2° | 90.7° |
C10 | C11 | H9 | H10 | 132.4° | 131.7° |
C11 | N08 | C07 | N06 | 33.1° | 0.1° |
C11 | N08 | C09 | C07 | 177.8° | 112.9° |
C11 | N08 | C07 | S28 | 143.1° | 180.0° |
N08 | C11 | C10 | H1 | 89.7° | 138.1° |
C11 | N08 | C09 | H7 | 114.5° | 139.0° |
C11 | N08 | C09 | H8 | 115.2° | 89.7° |
N08 | C11 | H9 | H10 | 132.4° | 131.8° |
C10 | C09 | N08 | H7 | 114.8° | 114.3° |
C10 | C09 | N08 | H8 | 114.8° | 114.4° |
C10 | C09 | N08 | C07 | 178.1° | 137.6° |
C10 | C09 | H7 | H8 | 133.3° | 131.6° |
C09 | C10 | C11 | H9 | 115.6° | 90.6° |
C09 | C10 | C11 | H10 | 114.9° | 138.1° |
N05 | N06 | C07 | N08 | 175.1° | 179.9° |
N05 | N06 | C07 | S28 | 1.9° | 0.0° |
N06 | N05 | C04 | S28 | 6.0° | 0.0° |
N06 | N05 | C04 | N03 | 178.2° | 179.8° |
N06 | C07 | N08 | C09 | 149.4° | 99.3° |
N06 | C07 | N08 | S28 | 176.2° | 180.0° |
C07 | N06 | N05 | C04 | 5.5° | 0.0° |
N06 | C07 | S28 | C04 | 1.2° | 0.0° |
C09 | N08 | C07 | S28 | 34.3° | 80.6° |
N08 | C09 | C10 | H1 | 89.8° | 138.1° |
N08 | C09 | H7 | H8 | 133.3° | 131.7° |
C09 | N08 | C11 | H9 | 115.6° | 89.6° |
C09 | N08 | C11 | H10 | 114.9° | 139.0° |
N08 | C07 | S28 | C04 | 177.7° | 179.9° |
C07 | N08 | C09 | H7 | 63.3° | 108.1° |
C07 | N08 | C09 | H8 | 67.0° | 23.2° |
C07 | N08 | C11 | H9 | 66.0° | 23.3° |
C07 | N08 | C11 | H10 | 63.5° | 108.1° |
N05 | C04 | S28 | C07 | 3.9° | 0.0° |
N05 | C04 | S28 | N03 | 175.5° | 179.7° |
N05 | C04 | N03 | C02 | 7.4° | 0.3° |
N05 | C04 | N03 | H20 | 172.7° | 179.6° |
C07 | S28 | C04 | N03 | 179.5° | 179.8° |
O29 | C02 | N03 | C04 | 0.1° | 0.0° |
O29 | C02 | N03 | C01 | 176.8° | 179.9° |
O29 | C02 | C01 | C30 | 58.6° | 0.0° |
O29 | C02 | C01 | H5 | 177.9° | 120.1° |
O29 | C02 | C01 | H6 | 60.6° | 120.0° |
O29 | C02 | N03 | H20 | 179.9° | 179.9° |
S28 | C04 | N03 | C02 | 167.4° | 180.0° |
S28 | C04 | N03 | H20 | 12.6° | 0.1° |
C04 | N03 | C02 | H20 | 180.0° | 180.0° |
C04 | N03 | C02 | C01 | 176.9° | 180.0° |
N03 | C02 | C01 | C30 | 118.3° | 180.0° |
N03 | C02 | C01 | H5 | 0.9° | 60.0° |
N03 | C02 | C01 | H6 | 122.4° | 60.0° |
C02 | C01 | C30 | C31 | 110.5° | 89.7° |
C02 | C01 | C30 | H5 | 119.2° | 120.0° |
C02 | C01 | C30 | H6 | 119.2° | 120.0° |
C02 | C01 | C30 | C35 | 68.7° | 90.0° |
C02 | C01 | H5 | H6 | 122.2° | 120.0° |
C01 | C02 | N03 | H20 | 3.0° | 0.0° |
C32 | C31 | C30 | H15 | 180.0° | 179.9° |
C31 | C32 | C33 | H16 | 180.0° | 180.0° |
C32 | C31 | C30 | C01 | 179.9° | 180.0° |
C32 | C31 | C30 | C35 | 0.7° | 0.3° |
C31 | C32 | C33 | C34 | 0.2° | 0.0° |
C31 | C32 | C33 | H17 | 179.8° | 180.0° |
C30 | C31 | C32 | C33 | 0.2° | 0.0° |
C31 | C30 | C01 | C35 | 179.2° | 179.7° |
C31 | C30 | C35 | C34 | 0.8° | 0.5° |
C31 | C30 | C01 | H5 | 130.3° | 150.3° |
C31 | C30 | C01 | H6 | 8.7° | 30.3° |
C30 | C31 | C32 | H16 | 179.8° | 179.9° |
C31 | C30 | C35 | H19 | 179.2° | 179.7° |
C32 | C33 | C34 | H17 | 180.0° | 180.0° |
C32 | C33 | C34 | C35 | 0.2° | 0.2° |
C33 | C32 | C31 | H15 | 179.8° | 180.0° |
C32 | C33 | C34 | H18 | 179.8° | 180.0° |
C01 | C30 | C35 | C34 | 180.0° | 179.8° |
C30 | C01 | H5 | H6 | 122.3° | 120.0° |
C01 | C30 | C31 | H15 | 0.1° | 0.0° |
C01 | C30 | C35 | H19 | 0.0° | 0.0° |
C30 | C35 | C34 | C33 | 0.3° | 0.4° |
C30 | C35 | C34 | H19 | 180.0° | 179.8° |
C35 | C30 | C01 | H5 | 50.5° | 30.0° |
C35 | C30 | C01 | H6 | 172.1° | 150.0° |
C35 | C30 | C31 | H15 | 179.3° | 179.8° |
C30 | C35 | C34 | H18 | 179.7° | 179.8° |
C33 | C34 | C35 | H18 | 180.0° | 179.8° |
C34 | C33 | C32 | H16 | 179.8° | 180.0° |
C33 | C34 | C35 | H19 | 179.7° | 179.8° |
C35 | C34 | C33 | H17 | 179.9° | 179.8° |
H1 | C10 | C09 | H7 | 155.4° | 107.6° |
H1 | C10 | C09 | H8 | 25.1° | 23.7° |
H1 | C10 | C11 | H9 | 25.5° | 23.7° |
H1 | C10 | C11 | H10 | 155.0° | 107.6° |
H2 | C21 | C22 | H3 | 0.2° | 0.0° |
H3 | C22 | C23 | H13 | 0.4° | 0.3° |
H4 | C24 | C23 | H13 | 0.8° | 0.3° |
H4 | C24 | C25 | H14 | 0.6° | 0.3° |
H15 | C31 | C32 | H16 | 0.2° | 0.0° |
H16 | C32 | C33 | H17 | 0.2° | 0.0° |
H17 | C33 | C34 | H18 | 0.1° | 0.0° |
H18 | C34 | C35 | H19 | 0.3° | 0.0° |