8E3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C19 | C20 | sing | 1.54Å | 1.57Å | |
C19 | N18 | sing | 1.47Å | 1.48Å | |
C20 | C14 | sing | 1.51Å | 1.54Å | |
N18 | C17 | sing | 1.47Å | 1.45Å | |
C14 | C13 | sing | 1.40Å | 1.43Å | Aromatic |
C14 | C15 | doub | 1.36Å | 1.35Å | Aromatic |
C13 | C12 | doub | 1.37Å | 1.37Å | Aromatic |
C17 | C15 | sing | 1.51Å | 1.52Å | |
C15 | O16 | sing | 1.33Å | 1.39Å | Aromatic |
N01 | C02 | sing | 1.35Å | 1.46Å | |
C12 | O16 | sing | 1.35Å | 1.34Å | Aromatic |
C12 | C11 | sing | 1.47Å | 1.39Å | |
N21 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
N21 | C22 | sing | 1.35Å | 1.36Å | Aromatic |
C11 | N10 | sing | 1.37Å | 1.33Å | Aromatic |
C02 | O03 | doub | 1.22Å | 1.18Å | |
C02 | C04 | sing | 1.47Å | 1.54Å | |
C22 | C04 | doub | 1.41Å | 1.42Å | Aromatic |
C22 | C09 | sing | 1.41Å | 1.38Å | Aromatic |
C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
N10 | C09 | sing | 1.38Å | 1.37Å | Aromatic |
C09 | C08 | doub | 1.39Å | 1.42Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
C08 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C06 | F07 | sing | 1.35Å | 1.37Å | |
C05 | H1 | sing | 1.08Å | 1.08Å | |
C08 | H2 | sing | 1.08Å | 1.08Å | |
C13 | H3 | sing | 1.08Å | 1.08Å | |
C17 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C19 | H6 | sing | 1.09Å | 1.10Å | |
C19 | H7 | sing | 1.09Å | 1.10Å | |
C20 | H8 | sing | 1.09Å | 1.10Å | |
C20 | H9 | sing | 1.09Å | 1.10Å | |
N01 | H10 | sing | 0.97Å | 1.00Å | |
N01 | H11 | sing | 0.97Å | 1.00Å | |
N10 | H12 | sing | 0.97Å | 1.00Å | |
N18 | H13 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C20 | C19 | N18 | 113.0° | 109.6° |
C19 | C20 | C14 | 112.3° | 107.8° |
C20 | C19 | H6 | 108.6° | 109.4° |
C20 | C19 | H7 | 108.6° | 109.5° |
C19 | C20 | H8 | 108.8° | 109.9° |
C19 | C20 | H9 | 108.7° | 109.8° |
C19 | N18 | C17 | 112.8° | 111.5° |
N18 | C19 | H6 | 108.6° | 109.4° |
N18 | C19 | H7 | 108.6° | 109.5° |
C19 | N18 | H13 | 108.7° | 111.0° |
C20 | C14 | C13 | 130.7° | 129.0° |
C20 | C14 | C15 | 122.1° | 123.6° |
C14 | C20 | H8 | 108.8° | 109.8° |
C14 | C20 | H9 | 108.8° | 109.8° |
N18 | C17 | C15 | 114.7° | 108.3° |
N18 | C17 | H4 | 108.2° | 109.7° |
N18 | C17 | H5 | 108.1° | 109.7° |
C17 | N18 | H13 | 108.6° | 111.0° |
C13 | C14 | C15 | 107.2° | 107.4° |
C14 | C13 | C12 | 107.0° | 106.5° |
C14 | C13 | H3 | 126.5° | 126.8° |
C14 | C15 | C17 | 121.3° | 123.1° |
C14 | C15 | O16 | 107.9° | 108.6° |
C13 | C12 | O16 | 108.5° | 108.1° |
C13 | C12 | C11 | 126.0° | 126.0° |
C12 | C13 | H3 | 126.5° | 126.7° |
C17 | C15 | O16 | 130.7° | 128.4° |
C15 | C17 | H4 | 108.1° | 109.7° |
C15 | C17 | H5 | 108.2° | 109.7° |
C15 | O16 | C12 | 109.4° | 109.3° |
N01 | C02 | O03 | 118.9° | 120.0° |
N01 | C02 | C04 | 120.5° | 120.0° |
C02 | N01 | H10 | 120.0° | 120.0° |
C02 | N01 | H11 | 120.0° | 120.0° |
O16 | C12 | C11 | 125.4° | 125.9° |
C12 | C11 | N21 | 125.6° | 125.2° |
C12 | C11 | N10 | 123.8° | 125.3° |
C11 | N21 | C22 | 107.3° | 109.8° |
N21 | C11 | N10 | 110.7° | 109.6° |
N21 | C22 | C04 | 132.9° | 133.2° |
N21 | C22 | C09 | 107.3° | 107.5° |
C11 | N10 | C09 | 107.2° | 107.0° |
C11 | N10 | H12 | 126.4° | 126.5° |
O03 | C02 | C04 | 120.6° | 120.1° |
C02 | C04 | C22 | 119.7° | 120.3° |
C02 | C04 | C05 | 120.8° | 120.3° |
C04 | C22 | C09 | 119.8° | 119.3° |
C22 | C04 | C05 | 119.6° | 119.5° |
C22 | C09 | N10 | 107.6° | 106.2° |
C22 | C09 | C08 | 120.3° | 120.1° |
C04 | C05 | C06 | 120.9° | 120.3° |
C04 | C05 | H1 | 119.6° | 119.9° |
N10 | C09 | C08 | 132.1° | 133.7° |
C09 | N10 | H12 | 126.4° | 126.5° |
C09 | C08 | C06 | 119.8° | 120.2° |
C09 | C08 | H2 | 120.1° | 119.9° |
C05 | C06 | C08 | 119.5° | 120.6° |
C05 | C06 | F07 | 121.1° | 119.7° |
C06 | C05 | H1 | 119.5° | 119.8° |
C08 | C06 | F07 | 119.4° | 119.7° |
C06 | C08 | H2 | 120.1° | 119.9° |
H4 | C17 | H5 | 109.5° | 109.6° |
H6 | C19 | H7 | 109.5° | 109.5° |
H8 | C20 | H9 | 109.5° | 109.8° |
H10 | N01 | H11 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C20 | C19 | N18 | H6 | 120.5° | 120.0° |
C20 | C19 | N18 | H7 | 120.5° | 120.1° |
C19 | C20 | C14 | H8 | 120.4° | 119.6° |
C19 | C20 | C14 | H9 | 120.4° | 119.6° |
C20 | C19 | N18 | C17 | 57.0° | 71.5° |
C19 | C20 | C14 | C13 | 171.0° | 164.3° |
C19 | C20 | C14 | C15 | 8.9° | 15.6° |
C20 | C19 | H6 | H7 | 118.4° | 120.0° |
C19 | C20 | H8 | H9 | 118.7° | 120.9° |
C20 | C19 | N18 | H13 | 177.6° | 52.7° |
N18 | C19 | C20 | C14 | 36.9° | 48.9° |
C19 | N18 | C17 | H13 | 120.5° | 124.2° |
C19 | N18 | C17 | C15 | 47.1° | 51.5° |
C19 | N18 | C17 | H4 | 73.7° | 68.2° |
C19 | N18 | C17 | H5 | 167.9° | 171.3° |
N18 | C19 | H6 | H7 | 118.4° | 120.0° |
N18 | C19 | C20 | H8 | 83.6° | 70.6° |
N18 | C19 | C20 | H9 | 157.3° | 168.5° |
C20 | C14 | C13 | C15 | 179.9° | 179.9° |
C20 | C14 | C13 | C12 | 179.7° | 179.8° |
C20 | C14 | C15 | C17 | 0.4° | 0.4° |
C20 | C14 | C15 | O16 | 179.8° | 179.7° |
C20 | C14 | C13 | H3 | 0.3° | 0.3° |
C14 | C20 | C19 | H6 | 83.7° | 168.9° |
C14 | C20 | C19 | H7 | 157.4° | 71.1° |
C14 | C20 | H8 | H9 | 118.7° | 120.8° |
N18 | C17 | C15 | C14 | 18.4° | 16.5° |
N18 | C17 | C15 | H4 | 120.8° | 119.7° |
N18 | C17 | C15 | H5 | 120.8° | 119.8° |
N18 | C17 | C15 | O16 | 161.4° | 163.4° |
N18 | C17 | H4 | H5 | 117.6° | 120.6° |
C17 | N18 | C19 | H6 | 63.5° | 168.6° |
C17 | N18 | C19 | H7 | 177.6° | 48.6° |
C14 | C13 | C12 | H3 | 180.0° | 180.0° |
C13 | C14 | C15 | C17 | 179.7° | 179.7° |
C13 | C14 | C15 | O16 | 0.1° | 0.2° |
C14 | C13 | C12 | O16 | 0.2° | 0.0° |
C14 | C13 | C12 | C11 | 179.7° | 179.7° |
C13 | C14 | C20 | H8 | 68.6° | 76.1° |
C13 | C14 | C20 | H9 | 50.5° | 44.7° |
C15 | C14 | C13 | C12 | 0.2° | 0.1° |
C14 | C15 | C17 | O16 | 179.8° | 179.9° |
C14 | C15 | O16 | C12 | 0.0° | 0.2° |
C15 | C14 | C13 | H3 | 179.8° | 179.9° |
C14 | C15 | C17 | H4 | 102.4° | 103.2° |
C14 | C15 | C17 | H5 | 139.2° | 136.3° |
C15 | C14 | C20 | H8 | 111.5° | 104.0° |
C15 | C14 | C20 | H9 | 129.3° | 135.1° |
C13 | C12 | O16 | C15 | 0.1° | 0.1° |
C13 | C12 | O16 | C11 | 179.5° | 179.7° |
C13 | C12 | C11 | N21 | 6.1° | 0.9° |
C13 | C12 | C11 | N10 | 173.7° | 179.7° |
C17 | C15 | O16 | C12 | 179.8° | 179.7° |
C15 | C17 | H4 | H5 | 117.6° | 120.5° |
C15 | C17 | N18 | H13 | 167.6° | 72.7° |
C15 | O16 | C12 | C11 | 179.6° | 179.8° |
O16 | C15 | C17 | H4 | 77.8° | 76.9° |
O16 | C15 | C17 | H5 | 40.6° | 43.6° |
N01 | C02 | O03 | C04 | 179.5° | 179.7° |
N01 | C02 | C04 | C22 | 4.1° | 180.0° |
N01 | C02 | C04 | C05 | 175.6° | 0.3° |
C02 | N01 | H10 | H11 | 180.0° | 180.0° |
O16 | C12 | C11 | N21 | 174.5° | 179.4° |
O16 | C12 | C11 | N10 | 5.7° | 0.0° |
O16 | C12 | C13 | H3 | 179.8° | 179.9° |
C12 | C11 | N21 | N10 | 179.8° | 179.5° |
C12 | C11 | N21 | C22 | 179.1° | 179.9° |
C12 | C11 | N10 | C09 | 179.3° | 179.9° |
C11 | C12 | C13 | H3 | 0.3° | 0.3° |
C12 | C11 | N10 | H12 | 0.6° | 0.6° |
C11 | N21 | C22 | C04 | 180.0° | 179.3° |
C11 | N21 | C22 | C09 | 0.7° | 0.5° |
N21 | C11 | N10 | C09 | 0.5° | 0.6° |
N21 | C11 | N10 | H12 | 179.5° | 180.0° |
C22 | N21 | C11 | N10 | 0.7° | 0.7° |
N21 | C22 | C04 | C02 | 0.6° | 0.0° |
N21 | C22 | C04 | C09 | 179.2° | 179.7° |
N21 | C22 | C04 | C05 | 179.0° | 179.7° |
N21 | C22 | C09 | N10 | 0.4° | 0.1° |
N21 | C22 | C09 | C08 | 179.3° | 179.6° |
C11 | N10 | C09 | C22 | 0.1° | 0.3° |
C11 | N10 | C09 | H12 | 180.0° | 179.4° |
C11 | N10 | C09 | C08 | 179.7° | 180.0° |
O03 | C02 | C04 | C22 | 176.4° | 0.3° |
O03 | C02 | C04 | C05 | 4.0° | 180.0° |
O03 | C02 | N01 | H10 | 0.0° | 0.0° |
O03 | C02 | N01 | H11 | 180.0° | 180.0° |
C02 | C04 | C22 | C05 | 179.6° | 179.7° |
C02 | C04 | C22 | C09 | 179.9° | 179.7° |
C02 | C04 | C05 | C06 | 179.5° | 180.0° |
C02 | C04 | C05 | H1 | 0.5° | 0.0° |
C04 | C02 | N01 | H10 | 179.5° | 179.7° |
C04 | C02 | N01 | H11 | 0.5° | 0.3° |
C04 | C22 | C09 | N10 | 179.8° | 179.7° |
C04 | C22 | C09 | C08 | 0.1° | 0.6° |
C22 | C04 | C05 | C06 | 0.2° | 0.3° |
C22 | C04 | C05 | H1 | 179.9° | 179.8° |
C09 | C22 | C04 | C05 | 0.2° | 0.6° |
C22 | C09 | N10 | C08 | 179.6° | 179.7° |
C22 | C09 | C08 | C06 | 0.4° | 0.4° |
C22 | C09 | C08 | H2 | 179.6° | 179.7° |
C22 | C09 | N10 | H12 | 179.9° | 179.6° |
C04 | C05 | C06 | H1 | 180.0° | 180.0° |
C04 | C05 | C06 | C08 | 0.6° | 0.1° |
C04 | C05 | C06 | F07 | 179.9° | 180.0° |
N10 | C09 | C08 | C06 | 179.2° | 180.0° |
N10 | C09 | C08 | H2 | 0.8° | 0.0° |
C09 | C08 | C06 | C05 | 0.8° | 0.1° |
C09 | C08 | C06 | H2 | 180.0° | 179.9° |
C09 | C08 | C06 | F07 | 180.0° | 179.9° |
C08 | C09 | N10 | H12 | 0.3° | 0.7° |
C05 | C06 | C08 | F07 | 179.3° | 180.0° |
C05 | C06 | C08 | H2 | 179.2° | 180.0° |
C08 | C06 | C05 | H1 | 179.4° | 180.0° |
F07 | C06 | C05 | H1 | 0.1° | 0.0° |
F07 | C06 | C08 | H2 | 0.1° | 0.0° |
H4 | C17 | N18 | H13 | 46.9° | 167.6° |
H5 | C17 | N18 | H13 | 71.6° | 47.0° |
H6 | C19 | C20 | H8 | 155.9° | 49.4° |
H6 | C19 | C20 | H9 | 36.8° | 71.6° |
H6 | C19 | N18 | H13 | 57.0° | 67.2° |
H7 | C19 | C20 | H8 | 37.0° | 169.3° |
H7 | C19 | C20 | H9 | 82.2° | 48.4° |
H7 | C19 | N18 | H13 | 61.9° | 172.8° |