EQ7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL01 | C02 | sing | 1.74Å | 1.77Å | |
C03 | C04 | sing | 1.39Å | 1.41Å | Aromatic |
C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
CL24 | C23 | sing | 1.74Å | 1.77Å | |
O30 | N28 | doub | 1.22Å | 1.18Å | |
C04 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
C02 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
C23 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.37Å | Aromatic |
C05 | N28 | sing | 1.48Å | 1.45Å | |
C05 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
C18 | N17 | sing | 1.38Å | 1.49Å | |
C18 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
N28 | O29 | doub | 1.22Å | 1.17Å | |
N17 | C16 | sing | 1.36Å | 1.43Å | |
C06 | C07 | sing | 1.48Å | 1.53Å | |
C26 | CL27 | sing | 1.74Å | 1.76Å | |
C26 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
C21 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
C20 | N19 | sing | 1.40Å | 1.44Å | |
C16 | N19 | sing | 1.36Å | 1.44Å | |
C16 | C09 | doub | 1.40Å | 1.48Å | |
C07 | O08 | doub | 1.22Å | 1.18Å | |
C07 | C09 | sing | 1.47Å | 1.48Å | |
C09 | C10 | sing | 1.41Å | 1.53Å | |
C10 | O11 | doub | 1.21Å | 1.19Å | |
C10 | C12 | sing | 1.51Å | 1.52Å | |
C12 | C13 | sing | 1.53Å | 1.53Å | |
C13 | C14 | sing | 1.53Å | 1.53Å | |
C13 | C15 | sing | 1.53Å | 1.53Å | |
C13 | H1 | sing | 1.09Å | 1.10Å | |
C15 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C21 | H5 | sing | 1.08Å | 1.08Å | |
C22 | H6 | sing | 1.08Å | 1.08Å | |
C03 | H7 | sing | 1.08Å | 1.08Å | |
C04 | H8 | sing | 1.08Å | 1.08Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
C12 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C25 | H15 | sing | 1.08Å | 1.08Å | |
N19 | H16 | sing | 0.97Å | 1.00Å | |
N17 | H9 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL01 | C02 | C03 | 120.8° | 120.0° |
CL01 | C02 | C18 | 119.5° | 120.0° |
C04 | C03 | C02 | 117.5° | 120.7° |
C03 | C04 | C05 | 122.4° | 120.3° |
C04 | C03 | H7 | 121.3° | 119.6° |
C03 | C04 | H8 | 118.8° | 119.9° |
C03 | C02 | C18 | 119.8° | 119.9° |
C02 | C03 | H7 | 121.3° | 119.7° |
CL24 | C23 | C25 | 117.3° | 120.0° |
CL24 | C23 | C22 | 121.1° | 119.9° |
O30 | N28 | C05 | 120.0° | 120.0° |
O30 | N28 | O29 | 120.6° | 120.0° |
C04 | C05 | N28 | 118.0° | 120.2° |
C04 | C05 | C06 | 120.2° | 119.6° |
C05 | C04 | H8 | 118.8° | 119.9° |
C02 | C18 | N17 | 115.9° | 120.6° |
C02 | C18 | C06 | 124.2° | 119.3° |
C25 | C23 | C22 | 121.6° | 120.1° |
C23 | C25 | C26 | 119.6° | 120.1° |
C23 | C25 | H15 | 120.2° | 120.0° |
C23 | C22 | C21 | 118.1° | 120.0° |
C23 | C22 | H6 | 121.0° | 120.0° |
C25 | C26 | CL27 | 119.2° | 120.0° |
C25 | C26 | C20 | 120.6° | 119.9° |
C26 | C25 | H15 | 120.2° | 120.0° |
N28 | C05 | C06 | 121.9° | 120.2° |
C05 | N28 | O29 | 119.4° | 120.0° |
C05 | C06 | C18 | 116.0° | 120.2° |
C05 | C06 | C07 | 122.9° | 121.2° |
N17 | C18 | C06 | 119.8° | 120.1° |
C18 | N17 | C16 | 120.4° | 122.0° |
C18 | N17 | H9 | 119.8° | 119.0° |
C18 | C06 | C07 | 121.1° | 118.6° |
C22 | C21 | C20 | 121.0° | 120.0° |
C22 | C21 | H5 | 119.5° | 120.0° |
C21 | C22 | H6 | 121.0° | 120.0° |
N17 | C16 | N19 | 118.8° | 119.4° |
N17 | C16 | C09 | 121.8° | 121.2° |
C16 | N17 | H9 | 119.8° | 119.0° |
C06 | C07 | O08 | 120.5° | 121.5° |
C06 | C07 | C09 | 118.7° | 117.0° |
CL27 | C26 | C20 | 120.1° | 120.1° |
C26 | C20 | C21 | 119.0° | 119.9° |
C26 | C20 | N19 | 112.8° | 120.0° |
C21 | C20 | N19 | 127.9° | 120.1° |
C20 | C21 | H5 | 119.5° | 120.0° |
C20 | N19 | C16 | 123.5° | 119.9° |
C20 | N19 | H16 | 118.2° | 120.0° |
N19 | C16 | C09 | 119.5° | 119.4° |
C16 | N19 | H16 | 118.3° | 120.1° |
C16 | C09 | C07 | 118.2° | 118.3° |
C16 | C09 | C10 | 118.0° | 120.8° |
O08 | C07 | C09 | 120.8° | 121.5° |
C07 | C09 | C10 | 123.8° | 120.9° |
C09 | C10 | O11 | 119.9° | 120.0° |
C09 | C10 | C12 | 122.5° | 120.0° |
O11 | C10 | C12 | 117.5° | 120.0° |
C10 | C12 | C13 | 110.2° | 109.4° |
C10 | C12 | H10 | 109.3° | 109.5° |
C10 | C12 | H11 | 109.3° | 109.5° |
C12 | C13 | C14 | 108.6° | 109.5° |
C12 | C13 | C15 | 110.7° | 109.5° |
C12 | C13 | H1 | 109.4° | 109.5° |
C13 | C12 | H10 | 109.3° | 109.5° |
C13 | C12 | H11 | 109.3° | 109.4° |
C14 | C13 | C15 | 109.2° | 109.5° |
C14 | C13 | H1 | 109.5° | 109.5° |
C13 | C14 | H12 | 109.5° | 109.5° |
C13 | C14 | H13 | 109.5° | 109.4° |
C13 | C14 | H14 | 109.5° | 109.4° |
C15 | C13 | H1 | 109.4° | 109.4° |
C13 | C15 | H2 | 109.5° | 109.5° |
C13 | C15 | H3 | 109.5° | 109.4° |
C13 | C15 | H4 | 109.5° | 109.5° |
H2 | C15 | H3 | 109.5° | 109.5° |
H2 | C15 | H4 | 109.5° | 109.4° |
H3 | C15 | H4 | 109.5° | 109.5° |
H10 | C12 | H11 | 109.5° | 109.5° |
H12 | C14 | H13 | 109.5° | 109.5° |
H12 | C14 | H14 | 109.4° | 109.5° |
H13 | C14 | H14 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL01 | C02 | C03 | C04 | 178.9° | 179.7° |
CL01 | C02 | C03 | C18 | 179.6° | 179.7° |
CL01 | C02 | C18 | N17 | 1.0° | 0.6° |
CL01 | C02 | C18 | C06 | 178.7° | 179.7° |
CL01 | C02 | C03 | H7 | 1.0° | 0.2° |
C04 | C03 | C02 | H7 | 180.0° | 180.0° |
C03 | C04 | C05 | H8 | 180.0° | 180.0° |
C04 | C03 | C02 | C18 | 0.7° | 0.0° |
C03 | C04 | C05 | N28 | 179.6° | 180.0° |
C03 | C04 | C05 | C06 | 0.4° | 0.1° |
C02 | C03 | C04 | C05 | 0.5° | 0.1° |
C03 | C02 | C18 | N17 | 179.4° | 179.7° |
C03 | C02 | C18 | C06 | 1.0° | 0.1° |
C02 | C03 | C04 | H8 | 179.5° | 179.9° |
CL24 | C23 | C25 | C22 | 179.1° | 179.7° |
CL24 | C23 | C25 | C26 | 179.4° | 180.0° |
CL24 | C23 | C22 | C21 | 179.3° | 180.0° |
CL24 | C23 | C22 | H6 | 0.7° | 0.0° |
CL24 | C23 | C25 | H15 | 0.6° | 0.3° |
O30 | N28 | C05 | C04 | 99.9° | 45.5° |
O30 | N28 | C05 | O29 | 179.0° | 179.9° |
O30 | N28 | C05 | C06 | 80.0° | 134.4° |
C04 | C05 | N28 | C06 | 179.9° | 179.9° |
C04 | C05 | C06 | C18 | 0.6° | 0.0° |
C04 | C05 | N28 | O29 | 79.1° | 134.4° |
C04 | C05 | C06 | C07 | 179.8° | 179.8° |
C05 | C04 | C03 | H7 | 179.6° | 179.9° |
C02 | C18 | C06 | C05 | 0.9° | 0.1° |
C02 | C18 | N17 | C06 | 179.7° | 179.8° |
C02 | C18 | N17 | C16 | 179.6° | 165.5° |
C02 | C18 | C06 | C07 | 179.5° | 179.7° |
C18 | C02 | C03 | H7 | 179.3° | 180.0° |
C02 | C18 | N17 | H9 | 0.4° | 14.4° |
C23 | C25 | C26 | H15 | 180.0° | 179.7° |
C25 | C23 | C22 | C21 | 0.3° | 0.3° |
C23 | C25 | C26 | CL27 | 179.7° | 180.0° |
C23 | C25 | C26 | C20 | 1.7° | 0.1° |
C25 | C23 | C22 | H6 | 179.7° | 179.7° |
C22 | C23 | C25 | C26 | 0.3° | 0.3° |
C23 | C22 | C21 | H6 | 180.0° | 180.0° |
C23 | C22 | C21 | C20 | 1.8° | 0.0° |
C23 | C22 | C21 | H5 | 178.2° | 180.0° |
C22 | C23 | C25 | H15 | 179.7° | 180.0° |
C25 | C26 | CL27 | C20 | 178.5° | 179.9° |
C25 | C26 | C20 | C21 | 3.7° | 0.2° |
C25 | C26 | C20 | N19 | 177.6° | 180.0° |
N28 | C05 | C06 | C18 | 179.5° | 179.9° |
N28 | C05 | C06 | C07 | 0.1° | 0.3° |
N28 | C05 | C04 | H8 | 0.4° | 0.0° |
C05 | C06 | C18 | N17 | 179.5° | 179.7° |
C05 | C06 | C18 | C07 | 179.5° | 179.8° |
C06 | C05 | N28 | O29 | 101.0° | 45.7° |
C05 | C06 | C07 | O08 | 0.7° | 12.9° |
C05 | C06 | C07 | C09 | 179.8° | 167.2° |
C06 | C05 | C04 | H8 | 179.5° | 180.0° |
C18 | N17 | C16 | H9 | 180.0° | 180.0° |
N17 | C18 | C06 | C07 | 0.1° | 0.5° |
C18 | N17 | C16 | N19 | 179.6° | 165.4° |
C18 | N17 | C16 | C09 | 0.4° | 14.8° |
C06 | C18 | N17 | C16 | 0.0° | 14.7° |
C18 | C06 | C07 | O08 | 179.8° | 167.3° |
C18 | C06 | C07 | C09 | 0.3° | 12.6° |
C06 | C18 | N17 | H9 | 179.9° | 165.4° |
C22 | C21 | C20 | C26 | 3.8° | 0.2° |
C22 | C21 | C20 | H5 | 180.0° | 180.0° |
C22 | C21 | C20 | N19 | 176.7° | 180.0° |
N17 | C16 | N19 | C20 | 5.0° | 58.4° |
N17 | C16 | N19 | C09 | 180.0° | 179.9° |
N17 | C16 | C09 | C07 | 0.9° | 0.6° |
N17 | C16 | C09 | C10 | 178.4° | 179.5° |
N17 | C16 | N19 | H16 | 175.0° | 121.7° |
C06 | C07 | C09 | C16 | 0.8° | 12.6° |
C06 | C07 | O08 | C09 | 179.5° | 179.9° |
C06 | C07 | C09 | C10 | 178.1° | 167.3° |
CL27 | C26 | C20 | C21 | 177.7° | 179.7° |
CL27 | C26 | C20 | N19 | 3.8° | 0.1° |
CL27 | C26 | C25 | H15 | 0.3° | 0.3° |
C26 | C20 | C21 | N19 | 172.9° | 179.8° |
C26 | C20 | N19 | C16 | 154.9° | 177.4° |
C26 | C20 | C21 | H5 | 176.2° | 179.8° |
C20 | C26 | C25 | H15 | 178.3° | 179.7° |
C26 | C20 | N19 | H16 | 25.2° | 2.6° |
C21 | C20 | N19 | C16 | 18.4° | 2.8° |
C20 | C21 | C22 | H6 | 178.2° | 180.0° |
C21 | C20 | N19 | H16 | 161.6° | 177.2° |
C20 | N19 | C16 | H16 | 180.0° | 180.0° |
C20 | N19 | C16 | C09 | 175.0° | 121.8° |
N19 | C20 | C21 | H5 | 3.3° | 0.0° |
N19 | C16 | C09 | C07 | 179.2° | 179.6° |
N19 | C16 | C09 | C10 | 1.7° | 0.3° |
N19 | C16 | N17 | H9 | 0.4° | 14.6° |
C16 | C09 | C07 | O08 | 179.7° | 167.3° |
C16 | C09 | C07 | C10 | 177.4° | 179.9° |
C16 | C09 | C10 | O11 | 9.1° | 5.0° |
C16 | C09 | C10 | C12 | 166.6° | 175.2° |
C09 | C16 | N19 | H16 | 5.0° | 58.2° |
C09 | C16 | N17 | H9 | 179.6° | 165.3° |
O08 | C07 | C09 | C10 | 2.4° | 12.9° |
C07 | C09 | C10 | O11 | 173.6° | 174.9° |
C07 | C09 | C10 | C12 | 10.8° | 4.9° |
C09 | C10 | O11 | C12 | 175.9° | 179.8° |
C09 | C10 | C12 | C13 | 70.6° | 179.8° |
C09 | C10 | C12 | H10 | 169.3° | 60.2° |
C09 | C10 | C12 | H11 | 49.5° | 59.8° |
O11 | C10 | C12 | C13 | 105.1° | 0.0° |
O11 | C10 | C12 | H10 | 14.9° | 120.0° |
O11 | C10 | C12 | H11 | 134.7° | 119.9° |
C10 | C12 | C13 | H10 | 120.1° | 120.0° |
C10 | C12 | C13 | H11 | 120.1° | 120.0° |
C10 | C12 | C13 | C14 | 178.5° | 175.0° |
C10 | C12 | C13 | C15 | 61.6° | 65.0° |
C10 | C12 | C13 | H1 | 59.1° | 55.0° |
C10 | C12 | H10 | H11 | 119.7° | 120.0° |
C12 | C13 | C14 | C15 | 120.8° | 120.0° |
C12 | C13 | C14 | H1 | 119.4° | 120.1° |
C12 | C13 | C15 | H1 | 120.6° | 120.0° |
C12 | C13 | C15 | H2 | 180.0° | 60.0° |
C12 | C13 | C15 | H3 | 60.0° | 60.0° |
C12 | C13 | C15 | H4 | 60.0° | 180.0° |
C13 | C12 | H10 | H11 | 119.7° | 120.0° |
C12 | C13 | C14 | H12 | 180.0° | 179.9° |
C12 | C13 | C14 | H13 | 60.0° | 60.0° |
C12 | C13 | C14 | H14 | 60.0° | 60.0° |
C14 | C13 | C15 | H1 | 119.9° | 119.9° |
C14 | C13 | C15 | H2 | 60.5° | 60.0° |
C14 | C13 | C15 | H3 | 179.5° | 180.0° |
C14 | C13 | C15 | H4 | 59.5° | 60.0° |
C14 | C13 | C12 | H10 | 61.3° | 55.0° |
C14 | C13 | C12 | H11 | 58.4° | 65.0° |
C13 | C14 | H12 | H13 | 120.0° | 120.0° |
C13 | C14 | H12 | H14 | 120.0° | 119.9° |
C13 | C14 | H13 | H14 | 120.0° | 119.9° |
C13 | C15 | H2 | H3 | 120.0° | 120.0° |
C13 | C15 | H2 | H4 | 120.0° | 120.0° |
C13 | C15 | H3 | H4 | 120.0° | 120.1° |
C15 | C13 | C12 | H10 | 58.6° | 175.0° |
C15 | C13 | C12 | H11 | 178.3° | 55.0° |
C15 | C13 | C14 | H12 | 59.2° | 59.9° |
C15 | C13 | C14 | H13 | 60.8° | 180.0° |
C15 | C13 | C14 | H14 | 179.2° | 60.0° |
H1 | C13 | C15 | H2 | 59.4° | 180.0° |
H1 | C13 | C15 | H3 | 60.6° | 60.1° |
H1 | C13 | C15 | H4 | 179.4° | 60.0° |
H1 | C13 | C12 | H10 | 179.2° | 65.0° |
H1 | C13 | C12 | H11 | 61.1° | 174.9° |
H1 | C13 | C14 | H12 | 60.6° | 60.0° |
H1 | C13 | C14 | H13 | 179.4° | 60.1° |
H1 | C13 | C14 | H14 | 59.4° | 179.9° |
H2 | C15 | H3 | H4 | 120.0° | 119.9° |
H5 | C21 | C22 | H6 | 1.8° | 0.0° |
H7 | C03 | C04 | H8 | 0.4° | 0.1° |
H12 | C14 | H13 | H14 | 120.0° | 120.0° |