H7R
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C18 | S17 | sing | 1.81Å | 1.88Å | |
S17 | C05 | sing | 1.76Å | 1.86Å | |
C24 | N23 | sing | 1.47Å | 1.50Å | |
C24 | C25 | sing | 1.53Å | 1.54Å | |
N23 | C22 | sing | 1.47Å | 1.52Å | |
S06 | C05 | sing | 1.76Å | 1.81Å | Aromatic |
S06 | C01 | sing | 1.76Å | 1.78Å | Aromatic |
C05 | N04 | doub | 1.29Å | 1.35Å | Aromatic |
C25 | C20 | sing | 1.53Å | 1.52Å | |
C22 | C21 | sing | 1.53Å | 1.52Å | |
N04 | C02 | sing | 1.35Å | 1.46Å | Aromatic |
C20 | C21 | sing | 1.53Å | 1.52Å | |
C20 | C19 | sing | 1.53Å | 1.50Å | |
C01 | C02 | doub | 1.40Å | 1.43Å | Aromatic |
C01 | N03 | sing | 1.33Å | 1.34Å | Aromatic |
C02 | C15 | sing | 1.41Å | 1.36Å | Aromatic |
N03 | C07 | doub | 1.33Å | 1.41Å | Aromatic |
C19 | S16 | sing | 1.81Å | 1.88Å | |
C15 | S16 | sing | 1.76Å | 1.78Å | |
C15 | C12 | doub | 1.41Å | 1.48Å | Aromatic |
C07 | C12 | sing | 1.42Å | 1.38Å | Aromatic |
C07 | C08 | sing | 1.41Å | 1.48Å | Aromatic |
C12 | C11 | sing | 1.40Å | 1.50Å | Aromatic |
C08 | C09 | doub | 1.36Å | 1.45Å | Aromatic |
C11 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
C09 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
C10 | O13 | sing | 1.36Å | 1.37Å | |
O13 | C14 | sing | 1.43Å | 1.45Å | |
C20 | H1 | sing | 1.09Å | 1.10Å | |
C21 | H2 | sing | 1.09Å | 1.10Å | |
C21 | H3 | sing | 1.09Å | 1.10Å | |
C22 | H4 | sing | 1.09Å | 1.10Å | |
C22 | H5 | sing | 1.09Å | 1.10Å | |
C24 | H6 | sing | 1.09Å | 1.10Å | |
C24 | H7 | sing | 1.09Å | 1.10Å | |
C08 | H8 | sing | 1.08Å | 1.08Å | |
C09 | H9 | sing | 1.08Å | 1.08Å | |
C11 | H10 | sing | 1.08Å | 1.08Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C18 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
C18 | H16 | sing | 1.09Å | 1.10Å | |
C19 | H17 | sing | 1.09Å | 1.10Å | |
C19 | H18 | sing | 1.09Å | 1.10Å | |
C25 | H19 | sing | 1.09Å | 1.10Å | |
C25 | H20 | sing | 1.09Å | 1.10Å | |
N23 | H21 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | S17 | C05 | 116.9° | 100.0° |
S17 | C18 | H14 | 109.5° | 109.5° |
S17 | C18 | H15 | 109.5° | 109.4° |
S17 | C18 | H16 | 109.5° | 109.5° |
S17 | C05 | S06 | 118.9° | 124.7° |
S17 | C05 | N04 | 129.1° | 124.7° |
N23 | C24 | C25 | 112.6° | 109.5° |
C24 | N23 | C22 | 112.6° | 111.2° |
N23 | C24 | H6 | 108.7° | 109.4° |
N23 | C24 | H7 | 108.7° | 109.4° |
C24 | N23 | H21 | 108.7° | 111.0° |
C24 | C25 | C20 | 111.6° | 109.3° |
C25 | C24 | H6 | 108.7° | 109.5° |
C25 | C24 | H7 | 108.7° | 109.5° |
C24 | C25 | H19 | 108.9° | 109.6° |
C24 | C25 | H20 | 108.9° | 109.5° |
N23 | C22 | C21 | 114.2° | 109.5° |
N23 | C22 | H4 | 108.3° | 109.5° |
N23 | C22 | H5 | 108.3° | 109.5° |
C22 | N23 | H21 | 108.7° | 111.0° |
C05 | S06 | C01 | 91.8° | 90.6° |
S06 | C05 | N04 | 112.0° | 110.6° |
S06 | C01 | C02 | 109.0° | 108.1° |
S06 | C01 | N03 | 124.6° | 130.3° |
C05 | N04 | C02 | 112.8° | 117.8° |
C25 | C20 | C21 | 107.3° | 109.1° |
C25 | C20 | C19 | 111.2° | 109.6° |
C25 | C20 | H1 | 109.5° | 109.6° |
C20 | C25 | H19 | 109.0° | 109.5° |
C20 | C25 | H20 | 109.0° | 109.5° |
C22 | C21 | C20 | 112.9° | 109.3° |
C22 | C21 | H2 | 108.6° | 109.5° |
C22 | C21 | H3 | 108.6° | 109.6° |
C21 | C22 | H4 | 108.3° | 109.4° |
C21 | C22 | H5 | 108.3° | 109.5° |
N04 | C02 | C01 | 114.5° | 112.9° |
N04 | C02 | C15 | 130.9° | 128.6° |
C21 | C20 | C19 | 109.5° | 109.5° |
C21 | C20 | H1 | 109.5° | 109.5° |
C20 | C21 | H2 | 108.6° | 109.5° |
C20 | C21 | H3 | 108.6° | 109.5° |
C20 | C19 | S16 | 109.7° | 109.5° |
C19 | C20 | H1 | 109.7° | 109.5° |
C20 | C19 | H17 | 109.4° | 109.4° |
C20 | C19 | H18 | 109.4° | 109.5° |
C02 | C01 | N03 | 126.4° | 121.6° |
C01 | C02 | C15 | 114.6° | 118.5° |
C01 | N03 | C07 | 118.4° | 122.2° |
C02 | C15 | S16 | 119.5° | 120.7° |
C02 | C15 | C12 | 121.8° | 118.5° |
N03 | C07 | C12 | 120.0° | 120.0° |
N03 | C07 | C08 | 116.7° | 120.9° |
C19 | S16 | C15 | 115.5° | 100.0° |
S16 | C19 | H17 | 109.4° | 109.5° |
S16 | C19 | H18 | 109.4° | 109.5° |
S16 | C15 | C12 | 118.7° | 120.8° |
C15 | C12 | C07 | 118.8° | 119.2° |
C15 | C12 | C11 | 126.0° | 121.1° |
C12 | C07 | C08 | 123.3° | 119.1° |
C07 | C12 | C11 | 115.2° | 119.7° |
C07 | C08 | C09 | 119.9° | 119.9° |
C07 | C08 | H8 | 120.1° | 120.0° |
C12 | C11 | C10 | 123.0° | 119.7° |
C12 | C11 | H10 | 118.5° | 120.2° |
C08 | C09 | C10 | 117.2° | 121.0° |
C09 | C08 | H8 | 120.1° | 120.1° |
C08 | C09 | H9 | 121.3° | 119.5° |
C11 | C10 | C09 | 121.4° | 120.7° |
C11 | C10 | O13 | 119.4° | 119.7° |
C10 | C11 | H10 | 118.5° | 120.1° |
C09 | C10 | O13 | 119.2° | 119.6° |
C10 | C09 | H9 | 121.4° | 119.6° |
C10 | O13 | C14 | 120.4° | 117.0° |
O13 | C14 | H11 | 109.5° | 109.5° |
O13 | C14 | H12 | 109.4° | 109.5° |
O13 | C14 | H13 | 109.5° | 109.5° |
H2 | C21 | H3 | 109.5° | 109.5° |
H4 | C22 | H5 | 109.5° | 109.5° |
H6 | C24 | H7 | 109.5° | 109.5° |
H11 | C14 | H12 | 109.5° | 109.5° |
H11 | C14 | H13 | 109.4° | 109.4° |
H12 | C14 | H13 | 109.5° | 109.4° |
H14 | C18 | H15 | 109.5° | 109.5° |
H14 | C18 | H16 | 109.4° | 109.5° |
H15 | C18 | H16 | 109.4° | 109.4° |
H17 | C19 | H18 | 109.5° | 109.5° |
H19 | C25 | H20 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | S17 | C05 | S06 | 114.8° | 0.0° |
C18 | S17 | C05 | N04 | 66.4° | 180.0° |
S17 | C18 | H14 | H15 | 120.0° | 120.0° |
S17 | C18 | H14 | H16 | 120.0° | 120.1° |
S17 | C18 | H15 | H16 | 120.0° | 120.0° |
S17 | C05 | S06 | N04 | 178.9° | 180.0° |
S17 | C05 | S06 | C01 | 179.5° | 180.0° |
S17 | C05 | N04 | C02 | 179.3° | 180.0° |
C05 | S17 | C18 | H14 | 180.0° | 180.0° |
C05 | S17 | C18 | H15 | 60.0° | 60.0° |
C05 | S17 | C18 | H16 | 60.0° | 60.0° |
N23 | C24 | C25 | H6 | 120.5° | 120.0° |
N23 | C24 | C25 | H7 | 120.5° | 120.0° |
C24 | N23 | C22 | H21 | 120.5° | 124.1° |
N23 | C24 | C25 | C20 | 56.9° | 59.2° |
C24 | N23 | C22 | C21 | 45.2° | 61.8° |
C24 | N23 | C22 | H4 | 75.5° | 178.2° |
C24 | N23 | C22 | H5 | 165.9° | 58.2° |
N23 | C24 | H6 | H7 | 118.6° | 119.9° |
N23 | C24 | C25 | H19 | 63.4° | 179.1° |
N23 | C24 | C25 | H20 | 177.3° | 60.8° |
C25 | C24 | N23 | C22 | 47.7° | 61.8° |
C24 | C25 | C20 | H19 | 120.3° | 120.0° |
C24 | C25 | C20 | H20 | 120.3° | 119.9° |
C24 | C25 | C20 | C21 | 60.0° | 57.6° |
C24 | C25 | C20 | C19 | 179.8° | 177.6° |
C24 | C25 | C20 | H1 | 58.7° | 62.3° |
C25 | C24 | H6 | H7 | 118.6° | 120.0° |
C24 | C25 | H19 | H20 | 119.0° | 120.1° |
C25 | C24 | N23 | H21 | 168.1° | 174.2° |
N23 | C22 | C21 | H4 | 120.7° | 120.0° |
N23 | C22 | C21 | H5 | 120.7° | 120.0° |
N23 | C22 | C21 | C20 | 51.3° | 59.2° |
N23 | C22 | C21 | H2 | 171.8° | 60.7° |
N23 | C22 | C21 | H3 | 69.2° | 179.2° |
N23 | C22 | H4 | H5 | 117.9° | 120.0° |
C22 | N23 | C24 | H6 | 168.1° | 58.3° |
C22 | N23 | C24 | H7 | 72.8° | 178.2° |
S06 | C05 | N04 | C02 | 0.5° | 0.0° |
C05 | S06 | C01 | C02 | 0.4° | 0.0° |
C05 | S06 | C01 | N03 | 179.6° | 180.0° |
C01 | S06 | C05 | N04 | 0.6° | 0.0° |
S06 | C01 | C02 | N04 | 0.2° | 0.0° |
S06 | C01 | C02 | N03 | 180.0° | 180.0° |
S06 | C01 | C02 | C15 | 179.6° | 180.0° |
S06 | C01 | N03 | C07 | 179.8° | 180.0° |
C05 | N04 | C02 | C01 | 0.2° | 0.0° |
C05 | N04 | C02 | C15 | 179.0° | 180.0° |
C25 | C20 | C21 | C22 | 57.4° | 57.6° |
C25 | C20 | C21 | C19 | 120.9° | 120.0° |
C25 | C20 | C21 | H1 | 118.7° | 119.9° |
C25 | C20 | C19 | H1 | 121.3° | 120.2° |
C25 | C20 | C19 | S16 | 171.0° | 65.3° |
C25 | C20 | C21 | H2 | 177.9° | 62.4° |
C25 | C20 | C21 | H3 | 63.1° | 177.6° |
C20 | C25 | C24 | H6 | 177.4° | 60.8° |
C20 | C25 | C24 | H7 | 63.5° | 179.2° |
C25 | C20 | C19 | H17 | 50.9° | 174.7° |
C25 | C20 | C19 | H18 | 69.0° | 54.7° |
C20 | C25 | H19 | H20 | 119.1° | 120.0° |
C22 | C21 | C20 | H2 | 120.5° | 120.0° |
C22 | C21 | C20 | H3 | 120.5° | 120.0° |
C22 | C21 | C20 | C19 | 178.3° | 177.6° |
C22 | C21 | C20 | H1 | 61.4° | 62.3° |
C22 | C21 | H2 | H3 | 118.4° | 120.1° |
C21 | C22 | H4 | H5 | 117.8° | 120.0° |
C21 | C22 | N23 | H21 | 165.7° | 174.2° |
N04 | C02 | C01 | C15 | 179.3° | 180.0° |
N04 | C02 | C01 | N03 | 179.8° | 180.0° |
N04 | C02 | C15 | S16 | 1.4° | 0.1° |
N04 | C02 | C15 | C12 | 179.5° | 180.0° |
C21 | C20 | C19 | H1 | 120.2° | 120.1° |
C21 | C20 | C19 | S16 | 52.5° | 175.0° |
C20 | C21 | H2 | H3 | 118.4° | 120.0° |
C20 | C21 | C22 | H4 | 69.4° | 179.2° |
C20 | C21 | C22 | H5 | 172.0° | 60.8° |
C21 | C20 | C19 | H17 | 67.6° | 55.0° |
C21 | C20 | C19 | H18 | 172.5° | 65.0° |
C21 | C20 | C25 | H19 | 60.3° | 177.6° |
C21 | C20 | C25 | H20 | 179.7° | 62.3° |
C20 | C19 | S16 | H17 | 120.0° | 120.0° |
C20 | C19 | S16 | H18 | 120.0° | 120.0° |
C20 | C19 | S16 | C15 | 61.1° | 180.0° |
C19 | C20 | C21 | H2 | 61.2° | 57.6° |
C19 | C20 | C21 | H3 | 57.8° | 62.4° |
C20 | C19 | H17 | H18 | 119.9° | 120.0° |
C19 | C20 | C25 | H19 | 59.5° | 62.4° |
C19 | C20 | C25 | H20 | 59.8° | 57.6° |
C02 | C01 | N03 | C07 | 0.2° | 0.0° |
C01 | C02 | C15 | S16 | 179.4° | 180.0° |
C01 | C02 | C15 | C12 | 0.3° | 0.0° |
N03 | C01 | C02 | C15 | 0.4° | 0.0° |
C01 | N03 | C07 | C12 | 0.2° | 0.0° |
C01 | N03 | C07 | C08 | 179.7° | 179.7° |
C02 | C15 | S16 | C19 | 31.8° | 90.0° |
C02 | C15 | S16 | C12 | 179.2° | 179.9° |
C02 | C15 | C12 | C07 | 0.1° | 0.0° |
C02 | C15 | C12 | C11 | 179.1° | 180.0° |
N03 | C07 | C12 | C15 | 0.4° | 0.0° |
N03 | C07 | C12 | C08 | 179.4° | 179.7° |
N03 | C07 | C12 | C11 | 179.4° | 180.0° |
N03 | C07 | C08 | C09 | 179.7° | 180.0° |
N03 | C07 | C08 | H8 | 0.3° | 0.3° |
C19 | S16 | C15 | C12 | 149.1° | 90.0° |
S16 | C19 | C20 | H1 | 67.8° | 54.9° |
S16 | C19 | H17 | H18 | 119.9° | 120.0° |
S16 | C15 | C12 | C07 | 179.0° | 180.0° |
S16 | C15 | C12 | C11 | 0.1° | 0.1° |
C15 | S16 | C19 | H17 | 178.9° | 60.1° |
C15 | S16 | C19 | H18 | 58.9° | 60.0° |
C15 | C12 | C07 | C11 | 179.1° | 180.0° |
C15 | C12 | C07 | C08 | 179.8° | 179.7° |
C15 | C12 | C11 | C10 | 179.9° | 180.0° |
C15 | C12 | C11 | H10 | 0.1° | 0.0° |
C12 | C07 | C08 | C09 | 0.9° | 0.3° |
C07 | C12 | C11 | C10 | 0.9° | 0.0° |
C12 | C07 | C08 | H8 | 179.1° | 180.0° |
C07 | C12 | C11 | H10 | 179.1° | 180.0° |
C08 | C07 | C12 | C11 | 1.1° | 0.3° |
C07 | C08 | C09 | H8 | 180.0° | 179.7° |
C07 | C08 | C09 | C10 | 0.2° | 0.0° |
C07 | C08 | C09 | H9 | 179.8° | 180.0° |
C12 | C11 | C10 | H10 | 180.0° | 179.9° |
C12 | C11 | C10 | C09 | 0.4° | 0.4° |
C12 | C11 | C10 | O13 | 178.9° | 180.0° |
C08 | C09 | C10 | C11 | 0.0° | 0.4° |
C08 | C09 | C10 | H9 | 180.0° | 179.9° |
C08 | C09 | C10 | O13 | 179.2° | 180.0° |
C11 | C10 | C09 | O13 | 179.2° | 179.7° |
C11 | C10 | O13 | C14 | 6.3° | 179.7° |
C11 | C10 | C09 | H9 | 180.0° | 179.7° |
C09 | C10 | O13 | C14 | 172.9° | 0.0° |
C10 | C09 | C08 | H8 | 179.8° | 179.7° |
C09 | C10 | C11 | H10 | 179.7° | 179.7° |
O13 | C10 | C09 | H9 | 0.8° | 0.1° |
O13 | C10 | C11 | H10 | 1.1° | 0.0° |
C10 | O13 | C14 | H11 | 180.0° | 180.0° |
C10 | O13 | C14 | H12 | 60.0° | 60.0° |
C10 | O13 | C14 | H13 | 60.0° | 60.0° |
O13 | C14 | H11 | H12 | 120.0° | 120.1° |
O13 | C14 | H11 | H13 | 120.0° | 120.0° |
O13 | C14 | H12 | H13 | 120.0° | 120.0° |
H1 | C20 | C21 | H2 | 59.1° | 177.7° |
H1 | C20 | C21 | H3 | 178.1° | 57.7° |
H1 | C20 | C19 | H17 | 172.2° | 65.1° |
H1 | C20 | C19 | H18 | 52.3° | 174.9° |
H1 | C20 | C25 | H19 | 179.0° | 57.8° |
H1 | C20 | C25 | H20 | 61.6° | 177.8° |
H2 | C21 | C22 | H4 | 51.1° | 59.2° |
H2 | C21 | C22 | H5 | 67.5° | 179.2° |
H3 | C21 | C22 | H4 | 170.1° | 60.8° |
H3 | C21 | C22 | H5 | 51.5° | 59.1° |
H4 | C22 | N23 | H21 | 45.0° | 54.2° |
H5 | C22 | N23 | H21 | 73.7° | 65.8° |
H6 | C24 | C25 | H19 | 57.1° | 59.1° |
H6 | C24 | C25 | H20 | 62.2° | 179.2° |
H6 | C24 | N23 | H21 | 71.4° | 65.8° |
H7 | C24 | C25 | H19 | 176.1° | 60.9° |
H7 | C24 | C25 | H20 | 56.8° | 59.2° |
H7 | C24 | N23 | H21 | 47.6° | 54.2° |
H8 | C08 | C09 | H9 | 0.2° | 0.2° |
H11 | C14 | H12 | H13 | 120.0° | 119.9° |
H14 | C18 | H15 | H16 | 120.0° | 120.0° |