YEQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C19 | C20 | doub | 1.39Å | 1.37Å | Aromatic |
C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
C20 | N21 | sing | 1.32Å | 1.36Å | Aromatic |
C18 | N17 | doub | 1.32Å | 1.34Å | Aromatic |
N21 | C16 | doub | 1.32Å | 1.30Å | Aromatic |
N17 | C16 | sing | 1.32Å | 1.34Å | Aromatic |
C16 | C02 | sing | 1.51Å | 1.56Å | |
C02 | C01 | sing | 1.53Å | 1.58Å | |
C02 | N03 | sing | 1.47Å | 1.21Å | |
N03 | C04 | sing | 1.47Å | 1.44Å | |
N03 | C08 | sing | 1.47Å | 1.43Å | |
C04 | C05 | sing | 1.53Å | 1.58Å | |
C08 | C07 | sing | 1.53Å | 1.61Å | |
C07 | C09 | sing | 1.51Å | 1.58Å | |
C07 | C06 | sing | 1.53Å | 1.42Å | |
C10 | C09 | doub | 1.38Å | 1.42Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.34Å | Aromatic |
C05 | C06 | sing | 1.53Å | 1.45Å | |
C09 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
C15 | C14 | doub | 1.38Å | 1.35Å | Aromatic |
C12 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
C12 | O13 | sing | 1.36Å | 1.42Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C15 | H2 | sing | 1.08Å | 1.08Å | |
C20 | H3 | sing | 1.08Å | 1.08Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C02 | H7 | sing | 1.09Å | 1.10Å | |
C04 | H8 | sing | 1.09Å | 1.10Å | |
C04 | H9 | sing | 1.09Å | 1.10Å | |
C05 | H10 | sing | 1.09Å | 1.10Å | |
C05 | H11 | sing | 1.09Å | 1.10Å | |
C06 | H12 | sing | 1.09Å | 1.10Å | |
C06 | H13 | sing | 1.09Å | 1.10Å | |
C07 | H14 | sing | 1.09Å | 1.10Å | |
C08 | H15 | sing | 1.09Å | 1.10Å | |
C08 | H16 | sing | 1.09Å | 1.10Å | |
C11 | H17 | sing | 1.08Å | 1.08Å | |
C14 | H18 | sing | 1.08Å | 1.08Å | |
C18 | H19 | sing | 1.08Å | 1.08Å | |
C19 | H20 | sing | 1.08Å | 1.08Å | |
O13 | H22 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C20 | C19 | C18 | 119.1° | 118.4° |
C19 | C20 | N21 | 118.5° | 119.1° |
C19 | C20 | H3 | 120.8° | 120.5° |
C20 | C19 | H20 | 120.5° | 120.8° |
C19 | C18 | N17 | 118.9° | 119.1° |
C19 | C18 | H19 | 120.6° | 120.5° |
C18 | C19 | H20 | 120.4° | 120.7° |
C20 | N21 | C16 | 121.5° | 120.8° |
N21 | C20 | H3 | 120.7° | 120.5° |
C18 | N17 | C16 | 120.8° | 120.8° |
N17 | C18 | H19 | 120.5° | 120.4° |
N21 | C16 | N17 | 121.1° | 121.8° |
N21 | C16 | C02 | 115.9° | 119.1° |
N17 | C16 | C02 | 122.9° | 119.1° |
C16 | C02 | C01 | 105.1° | 109.4° |
C16 | C02 | N03 | 120.1° | 109.5° |
C16 | C02 | H7 | 105.0° | 109.5° |
C01 | C02 | N03 | 111.1° | 109.5° |
C02 | C01 | H4 | 109.5° | 109.5° |
C02 | C01 | H5 | 109.5° | 109.5° |
C02 | C01 | H6 | 109.4° | 109.5° |
C01 | C02 | H7 | 104.8° | 109.4° |
C02 | N03 | C04 | 118.5° | 111.0° |
C02 | N03 | C08 | 118.6° | 111.0° |
N03 | C02 | H7 | 109.5° | 109.5° |
C04 | N03 | C08 | 115.5° | 111.2° |
N03 | C04 | C05 | 113.6° | 109.5° |
N03 | C04 | H8 | 108.4° | 109.4° |
N03 | C04 | H9 | 108.4° | 109.4° |
N03 | C08 | C07 | 112.4° | 109.5° |
N03 | C08 | H15 | 108.7° | 109.5° |
N03 | C08 | H16 | 108.7° | 109.5° |
C04 | C05 | C06 | 114.7° | 109.2° |
C05 | C04 | H8 | 108.4° | 109.5° |
C05 | C04 | H9 | 108.4° | 109.5° |
C04 | C05 | H10 | 108.1° | 109.5° |
C04 | C05 | H11 | 108.2° | 109.5° |
C08 | C07 | C09 | 121.8° | 109.5° |
C08 | C07 | C06 | 112.3° | 109.2° |
C08 | C07 | H14 | 107.1° | 109.6° |
C07 | C08 | H15 | 108.7° | 109.4° |
C07 | C08 | H16 | 108.7° | 109.4° |
C09 | C07 | C06 | 98.3° | 109.5° |
C07 | C09 | C10 | 120.0° | 119.9° |
C07 | C09 | C15 | 119.8° | 120.0° |
C09 | C07 | H14 | 107.4° | 109.5° |
C07 | C06 | C05 | 112.2° | 109.2° |
C07 | C06 | H12 | 108.8° | 109.6° |
C07 | C06 | H13 | 108.8° | 109.5° |
C06 | C07 | H14 | 109.4° | 109.5° |
C09 | C10 | C11 | 120.1° | 120.0° |
C10 | C09 | C15 | 120.2° | 120.1° |
C09 | C10 | H1 | 119.9° | 120.0° |
C10 | C11 | C12 | 119.3° | 120.0° |
C11 | C10 | H1 | 119.9° | 120.0° |
C10 | C11 | H17 | 120.4° | 120.0° |
C06 | C05 | H10 | 108.2° | 109.5° |
C06 | C05 | H11 | 108.2° | 109.5° |
C05 | C06 | H12 | 108.8° | 109.6° |
C05 | C06 | H13 | 108.8° | 109.5° |
C09 | C15 | C14 | 119.8° | 120.1° |
C09 | C15 | H2 | 120.1° | 120.0° |
C11 | C12 | C14 | 120.9° | 119.9° |
C11 | C12 | O13 | 120.0° | 120.1° |
C12 | C11 | H17 | 120.4° | 120.0° |
C15 | C14 | C12 | 119.7° | 119.9° |
C14 | C15 | H2 | 120.1° | 119.9° |
C15 | C14 | H18 | 120.2° | 120.1° |
C14 | C12 | O13 | 119.1° | 120.0° |
C12 | C14 | H18 | 120.2° | 120.1° |
C12 | O13 | H22 | 109.5° | 114.0° |
H4 | C01 | H5 | 109.4° | 109.5° |
H4 | C01 | H6 | 109.5° | 109.4° |
H5 | C01 | H6 | 109.5° | 109.5° |
H8 | C04 | H9 | 109.5° | 109.4° |
H10 | C05 | H11 | 109.4° | 109.5° |
H12 | C06 | H13 | 109.5° | 109.5° |
H15 | C08 | H16 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C20 | C19 | C18 | H20 | 180.0° | 180.0° |
C19 | C20 | N21 | H3 | 180.0° | 179.7° |
C20 | C19 | C18 | N17 | 0.2° | 0.5° |
C19 | C20 | N21 | C16 | 1.2° | 0.2° |
C20 | C19 | C18 | H19 | 179.8° | 179.7° |
C18 | C19 | C20 | N21 | 0.2° | 0.0° |
C19 | C18 | N17 | H19 | 180.0° | 179.1° |
C19 | C18 | N17 | C16 | 1.1° | 0.8° |
C18 | C19 | C20 | H3 | 179.8° | 179.7° |
C20 | N21 | C16 | N17 | 2.1° | 0.1° |
C20 | N21 | C16 | C02 | 179.2° | 180.0° |
N21 | C20 | C19 | H20 | 179.8° | 180.0° |
C18 | N17 | C16 | N21 | 2.1° | 0.6° |
C18 | N17 | C16 | C02 | 179.0° | 179.5° |
N17 | C18 | C19 | H20 | 179.8° | 179.5° |
N21 | C16 | N17 | C02 | 176.9° | 179.9° |
N21 | C16 | C02 | C01 | 6.1° | 75.0° |
N21 | C16 | C02 | N03 | 119.8° | 44.9° |
C16 | N21 | C20 | H3 | 178.9° | 180.0° |
N21 | C16 | C02 | H7 | 116.5° | 165.0° |
N17 | C16 | C02 | C01 | 170.9° | 105.0° |
N17 | C16 | C02 | N03 | 63.1° | 135.0° |
N17 | C16 | C02 | H7 | 60.6° | 15.0° |
C16 | N17 | C18 | H19 | 178.9° | 180.0° |
C16 | C02 | C01 | N03 | 131.4° | 120.0° |
C16 | C02 | C01 | H7 | 110.4° | 120.0° |
C16 | C02 | N03 | H7 | 121.5° | 120.1° |
C16 | C02 | N03 | C04 | 70.1° | 56.1° |
C16 | C02 | N03 | C08 | 78.5° | 179.7° |
C16 | C02 | C01 | H4 | 180.0° | 60.0° |
C16 | C02 | C01 | H5 | 60.0° | 60.0° |
C16 | C02 | C01 | H6 | 60.0° | 180.0° |
C01 | C02 | N03 | H7 | 115.4° | 120.0° |
C01 | C02 | N03 | C04 | 53.0° | 176.1° |
C01 | C02 | N03 | C08 | 158.4° | 59.8° |
C02 | C01 | H4 | H5 | 120.0° | 120.1° |
C02 | C01 | H4 | H6 | 120.0° | 120.0° |
C02 | C01 | H5 | H6 | 120.0° | 120.0° |
C02 | N03 | C04 | C08 | 149.6° | 124.1° |
C02 | N03 | C04 | C05 | 162.9° | 62.3° |
C02 | N03 | C08 | C07 | 156.0° | 62.3° |
N03 | C02 | C01 | H4 | 48.6° | 180.0° |
N03 | C02 | C01 | H5 | 168.6° | 60.0° |
N03 | C02 | C01 | H6 | 71.4° | 60.1° |
C02 | N03 | C04 | H8 | 42.3° | 57.7° |
C02 | N03 | C04 | H9 | 76.4° | 177.6° |
C02 | N03 | C08 | H15 | 35.6° | 177.7° |
C02 | N03 | C08 | H16 | 83.6° | 57.7° |
N03 | C04 | C05 | H8 | 120.6° | 120.0° |
N03 | C04 | C05 | H9 | 120.6° | 120.0° |
C04 | N03 | C08 | C07 | 6.5° | 61.7° |
N03 | C04 | C05 | C06 | 38.4° | 59.2° |
C04 | N03 | C02 | H7 | 168.4° | 63.9° |
N03 | C04 | H8 | H9 | 118.1° | 119.9° |
N03 | C04 | C05 | H10 | 82.3° | 179.1° |
N03 | C04 | C05 | H11 | 159.2° | 60.7° |
C04 | N03 | C08 | H15 | 113.9° | 58.3° |
C04 | N03 | C08 | H16 | 126.9° | 178.3° |
C08 | N03 | C04 | C05 | 47.5° | 61.8° |
N03 | C08 | C07 | H15 | 120.4° | 120.0° |
N03 | C08 | C07 | H16 | 120.4° | 120.0° |
N03 | C08 | C07 | C09 | 163.6° | 179.1° |
N03 | C08 | C07 | C06 | 47.6° | 59.2° |
C08 | N03 | C02 | H7 | 43.0° | 60.2° |
C08 | N03 | C04 | H8 | 168.1° | 178.2° |
C08 | N03 | C04 | H9 | 73.1° | 58.3° |
N03 | C08 | C07 | H14 | 72.5° | 60.8° |
N03 | C08 | H15 | H16 | 118.7° | 120.0° |
C04 | C05 | C06 | C07 | 14.7° | 57.7° |
C04 | C05 | C06 | H10 | 120.8° | 119.9° |
C04 | C05 | C06 | H11 | 120.8° | 120.0° |
C05 | C04 | H8 | H9 | 118.1° | 120.1° |
C04 | C05 | H10 | H11 | 117.6° | 120.1° |
C04 | C05 | C06 | H12 | 135.1° | 62.3° |
C04 | C05 | C06 | H13 | 105.7° | 177.6° |
C08 | C07 | C09 | C06 | 122.8° | 119.8° |
C08 | C07 | C09 | H14 | 123.8° | 120.1° |
C08 | C07 | C06 | H14 | 118.7° | 120.0° |
C08 | C07 | C09 | C10 | 44.0° | 120.2° |
C08 | C07 | C06 | C05 | 56.4° | 57.7° |
C08 | C07 | C09 | C15 | 136.1° | 59.8° |
C08 | C07 | C06 | H12 | 176.8° | 62.3° |
C08 | C07 | C06 | H13 | 64.0° | 177.6° |
C07 | C08 | H15 | H16 | 118.7° | 119.9° |
C09 | C07 | C06 | H14 | 111.8° | 120.1° |
C07 | C09 | C10 | C15 | 179.9° | 180.0° |
C07 | C09 | C10 | C11 | 180.0° | 180.0° |
C09 | C07 | C06 | C05 | 174.1° | 177.6° |
C07 | C09 | C15 | C14 | 179.9° | 180.0° |
C07 | C09 | C10 | H1 | 0.0° | 0.3° |
C07 | C09 | C15 | H2 | 0.1° | 0.0° |
C09 | C07 | C06 | H12 | 53.7° | 57.6° |
C09 | C07 | C06 | H13 | 65.5° | 62.5° |
C09 | C07 | C08 | H15 | 76.0° | 59.1° |
C09 | C07 | C08 | H16 | 43.1° | 60.9° |
C06 | C07 | C09 | C10 | 166.7° | 120.0° |
C07 | C06 | C05 | H12 | 120.4° | 120.0° |
C07 | C06 | C05 | H13 | 120.4° | 119.9° |
C06 | C07 | C09 | C15 | 13.4° | 60.0° |
C07 | C06 | C05 | H10 | 135.5° | 177.6° |
C07 | C06 | C05 | H11 | 106.1° | 62.2° |
C07 | C06 | H12 | H13 | 118.8° | 120.2° |
C06 | C07 | C08 | H15 | 168.1° | 60.8° |
C06 | C07 | C08 | H16 | 72.8° | 179.2° |
C09 | C10 | C11 | H1 | 180.0° | 179.7° |
C09 | C10 | C11 | C12 | 0.0° | 0.0° |
C10 | C09 | C15 | C14 | 0.2° | 0.1° |
C10 | C09 | C15 | H2 | 179.8° | 180.0° |
C10 | C09 | C07 | H14 | 79.9° | 0.1° |
C09 | C10 | C11 | H17 | 179.9° | 179.9° |
C11 | C10 | C09 | C15 | 0.1° | 0.0° |
C10 | C11 | C12 | H17 | 180.0° | 179.9° |
C10 | C11 | C12 | C14 | 0.2° | 0.0° |
C10 | C11 | C12 | O13 | 179.8° | 180.0° |
C06 | C05 | C04 | H8 | 159.1° | 179.2° |
C06 | C05 | C04 | H9 | 82.2° | 60.8° |
C06 | C05 | H10 | H11 | 117.6° | 120.1° |
C05 | C06 | H12 | H13 | 118.8° | 120.1° |
C05 | C06 | C07 | H14 | 62.3° | 62.3° |
C09 | C15 | C14 | H2 | 180.0° | 180.0° |
C09 | C15 | C14 | C12 | 0.1° | 0.1° |
C15 | C09 | C10 | H1 | 179.8° | 179.7° |
C15 | C09 | C07 | H14 | 100.0° | 179.9° |
C09 | C15 | C14 | H18 | 179.9° | 180.0° |
C11 | C12 | C14 | C15 | 0.1° | 0.1° |
C11 | C12 | C14 | O13 | 180.0° | 179.9° |
C12 | C11 | C10 | H1 | 180.0° | 179.7° |
C11 | C12 | C14 | H18 | 179.9° | 180.0° |
C11 | C12 | O13 | H22 | 180.0° | 90.0° |
C15 | C14 | C12 | H18 | 180.0° | 179.9° |
C15 | C14 | C12 | O13 | 179.8° | 180.0° |
C12 | C14 | C15 | H2 | 180.0° | 180.0° |
C14 | C12 | C11 | H17 | 179.8° | 179.9° |
C14 | C12 | O13 | H22 | 0.1° | 90.1° |
O13 | C12 | C11 | H17 | 0.2° | 0.1° |
O13 | C12 | C14 | H18 | 0.2° | 0.1° |
H1 | C10 | C11 | H17 | 0.1° | 0.2° |
H2 | C15 | C14 | H18 | 0.0° | 0.1° |
H3 | C20 | C19 | H20 | 0.2° | 0.3° |
H4 | C01 | H5 | H6 | 120.0° | 119.9° |
H4 | C01 | C02 | H7 | 69.6° | 60.0° |
H5 | C01 | C02 | H7 | 50.4° | 180.0° |
H6 | C01 | C02 | H7 | 170.4° | 60.0° |
H8 | C04 | C05 | H10 | 38.3° | 60.9° |
H8 | C04 | C05 | H11 | 80.1° | 59.2° |
H9 | C04 | C05 | H10 | 157.0° | 59.1° |
H9 | C04 | C05 | H11 | 38.6° | 179.2° |
H10 | C05 | C06 | H12 | 104.1° | 57.6° |
H10 | C05 | C06 | H13 | 15.1° | 62.4° |
H11 | C05 | C06 | H12 | 14.3° | 177.8° |
H11 | C05 | C06 | H13 | 133.5° | 57.7° |
H12 | C06 | C07 | H14 | 58.1° | 177.7° |
H13 | C06 | C07 | H14 | 177.3° | 57.6° |
H14 | C07 | C08 | H15 | 47.9° | 179.2° |
H14 | C07 | C08 | H16 | 167.1° | 59.2° |
H19 | C18 | C19 | H20 | 0.2° | 0.3° |