UEF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C03 | C02 | sing | 1.53Å | 1.52Å | |
C01 | C02 | sing | 1.53Å | 1.54Å | |
C06 | C02 | sing | 1.54Å | 1.51Å | |
C06 | C05 | sing | 1.54Å | 1.53Å | |
C02 | C04 | sing | 1.54Å | 1.52Å | |
C04 | C05 | sing | 1.54Å | 1.51Å | |
O09 | C08 | doub | 1.22Å | 1.18Å | |
C05 | N07 | sing | 1.46Å | 1.43Å | |
C08 | N07 | sing | 1.35Å | 1.44Å | |
C08 | C10 | sing | 1.46Å | 1.52Å | |
C10 | N17 | sing | 1.39Å | 1.46Å | Aromatic |
C10 | C11 | doub | 1.35Å | 1.44Å | Aromatic |
C16 | N17 | sing | 1.38Å | 1.36Å | Aromatic |
C16 | N15 | doub | 1.30Å | 1.37Å | Aromatic |
N17 | C13 | sing | 1.37Å | 1.34Å | Aromatic |
C11 | S12 | sing | 1.77Å | 1.69Å | Aromatic |
N15 | C14 | sing | 1.34Å | 1.34Å | Aromatic |
C13 | S12 | sing | 1.77Å | 1.69Å | Aromatic |
C13 | C14 | doub | 1.35Å | 1.40Å | Aromatic |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C03 | H4 | sing | 1.09Å | 1.10Å | |
C03 | H5 | sing | 1.09Å | 1.10Å | |
C03 | H6 | sing | 1.09Å | 1.10Å | |
C04 | H7 | sing | 1.09Å | 1.10Å | |
C04 | H8 | sing | 1.09Å | 1.10Å | |
C05 | H9 | sing | 1.09Å | 1.10Å | |
C06 | H10 | sing | 1.09Å | 1.10Å | |
C06 | H11 | sing | 1.09Å | 1.10Å | |
N07 | H12 | sing | 0.97Å | 1.00Å | |
C11 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C16 | H15 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C03 | C02 | C01 | 117.8° | 112.9° |
C03 | C02 | C06 | 110.9° | 113.7° |
C03 | C02 | C04 | 111.2° | 113.6° |
C02 | C03 | H4 | 109.5° | 109.5° |
C02 | C03 | H5 | 109.5° | 109.5° |
C02 | C03 | H6 | 109.5° | 109.5° |
C01 | C02 | C06 | 110.7° | 113.6° |
C01 | C02 | C04 | 114.7° | 113.6° |
C02 | C01 | H1 | 109.5° | 109.5° |
C02 | C01 | H2 | 109.5° | 109.4° |
C02 | C01 | H3 | 109.5° | 109.5° |
C02 | C06 | C05 | 86.8° | 87.1° |
C06 | C02 | C04 | 87.6° | 87.1° |
C02 | C06 | H10 | 114.8° | 113.6° |
C02 | C06 | H11 | 114.8° | 113.6° |
C06 | C05 | C04 | 87.4° | 87.1° |
C06 | C05 | N07 | 111.5° | 113.6° |
C06 | C05 | H9 | 113.6° | 113.6° |
C05 | C06 | H10 | 114.8° | 113.7° |
C05 | C06 | H11 | 114.8° | 113.7° |
C02 | C04 | C05 | 87.0° | 87.1° |
C02 | C04 | H7 | 114.8° | 113.6° |
C02 | C04 | H8 | 114.8° | 113.6° |
C04 | C05 | N07 | 112.3° | 113.6° |
C05 | C04 | H7 | 114.8° | 113.6° |
C05 | C04 | H8 | 114.8° | 113.6° |
C04 | C05 | H9 | 113.8° | 113.6° |
O09 | C08 | N07 | 121.9° | 120.0° |
O09 | C08 | C10 | 118.9° | 120.0° |
C05 | N07 | C08 | 118.7° | 120.0° |
N07 | C05 | H9 | 115.2° | 112.9° |
C05 | N07 | H12 | 120.7° | 120.0° |
N07 | C08 | C10 | 118.9° | 120.0° |
C08 | N07 | H12 | 120.6° | 120.0° |
C08 | C10 | N17 | 122.5° | 121.0° |
C08 | C10 | C11 | 127.4° | 121.0° |
N17 | C10 | C11 | 110.1° | 117.9° |
C10 | N17 | C16 | 135.8° | 139.2° |
C10 | N17 | C13 | 115.8° | 115.3° |
C10 | C11 | S12 | 107.7° | 105.7° |
C10 | C11 | H13 | 126.1° | 127.1° |
N17 | C16 | N15 | 107.9° | 109.2° |
C16 | N17 | C13 | 108.4° | 105.5° |
N17 | C16 | H15 | 126.0° | 125.4° |
C16 | N15 | C14 | 108.6° | 109.4° |
N15 | C16 | H15 | 126.1° | 125.4° |
N17 | C13 | S12 | 108.6° | 106.4° |
N17 | C13 | C14 | 107.5° | 108.1° |
C11 | S12 | C13 | 97.7° | 94.7° |
S12 | C11 | H13 | 126.2° | 127.2° |
N15 | C14 | C13 | 107.6° | 107.7° |
N15 | C14 | H14 | 126.2° | 126.1° |
S12 | C13 | C14 | 143.9° | 145.5° |
C13 | C14 | H14 | 126.2° | 126.2° |
H1 | C01 | H2 | 109.5° | 109.5° |
H1 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H3 | 109.4° | 109.5° |
H4 | C03 | H5 | 109.5° | 109.4° |
H4 | C03 | H6 | 109.4° | 109.5° |
H5 | C03 | H6 | 109.5° | 109.5° |
H7 | C04 | H8 | 109.5° | 112.9° |
H10 | C06 | H11 | 109.5° | 112.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C03 | C02 | C01 | C06 | 129.0° | 131.3° |
C03 | C02 | C01 | C04 | 133.8° | 131.2° |
C03 | C02 | C06 | C04 | 111.8° | 114.5° |
C03 | C02 | C06 | C05 | 136.7° | 89.1° |
C03 | C02 | C04 | C05 | 136.6° | 89.2° |
C03 | C02 | C01 | H1 | 180.0° | 71.2° |
C03 | C02 | C01 | H2 | 60.0° | 48.8° |
C03 | C02 | C01 | H3 | 60.0° | 168.8° |
C02 | C03 | H4 | H5 | 120.0° | 120.0° |
C02 | C03 | H4 | H6 | 120.0° | 120.0° |
C02 | C03 | H5 | H6 | 120.0° | 120.0° |
C03 | C02 | C04 | H7 | 20.7° | 25.3° |
C03 | C02 | C04 | H8 | 107.4° | 156.3° |
C03 | C02 | C06 | H10 | 107.4° | 156.3° |
C03 | C02 | C06 | H11 | 20.8° | 25.5° |
C01 | C02 | C06 | C04 | 115.5° | 114.5° |
C01 | C02 | C06 | C05 | 90.6° | 140.0° |
C01 | C02 | C04 | C05 | 86.6° | 140.0° |
C02 | C01 | H1 | H2 | 120.0° | 119.9° |
C02 | C01 | H1 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H3 | 120.0° | 120.0° |
C01 | C02 | C03 | H4 | 180.0° | 67.7° |
C01 | C02 | C03 | H5 | 60.0° | 172.4° |
C01 | C02 | C03 | H6 | 60.0° | 52.3° |
C01 | C02 | C04 | H7 | 157.5° | 105.5° |
C01 | C02 | C04 | H8 | 29.3° | 25.4° |
C01 | C02 | C06 | H10 | 25.2° | 25.4° |
C01 | C02 | C06 | H11 | 153.4° | 105.4° |
C02 | C06 | C05 | H10 | 115.9° | 114.5° |
C02 | C06 | C05 | H11 | 115.9° | 114.5° |
C02 | C06 | C05 | C04 | 25.0° | 25.4° |
C02 | C06 | C05 | N07 | 137.9° | 89.1° |
C06 | C02 | C01 | H1 | 51.0° | 157.5° |
C06 | C02 | C01 | H2 | 171.0° | 82.5° |
C06 | C02 | C01 | H3 | 69.1° | 37.5° |
C06 | C02 | C03 | H4 | 51.1° | 161.0° |
C06 | C02 | C03 | H5 | 69.0° | 41.1° |
C06 | C02 | C03 | H6 | 171.1° | 79.0° |
C06 | C02 | C04 | H7 | 90.9° | 140.0° |
C06 | C02 | C04 | H8 | 141.0° | 89.1° |
C02 | C06 | C05 | H9 | 89.9° | 140.0° |
C02 | C06 | H10 | H11 | 130.8° | 131.1° |
C06 | C05 | C04 | N07 | 112.2° | 114.6° |
C06 | C05 | C04 | H9 | 114.7° | 114.6° |
C06 | C05 | N07 | H9 | 131.4° | 131.3° |
C06 | C05 | N07 | C08 | 72.6° | 92.5° |
C06 | C05 | C04 | H7 | 91.1° | 140.0° |
C06 | C05 | C04 | H8 | 140.8° | 89.1° |
C05 | C06 | H10 | H11 | 130.8° | 131.3° |
C06 | C05 | N07 | H12 | 107.4° | 87.5° |
C02 | C04 | C05 | H7 | 115.9° | 114.5° |
C02 | C04 | C05 | H8 | 116.0° | 114.5° |
C02 | C04 | C05 | N07 | 137.0° | 89.1° |
C04 | C02 | C01 | H1 | 46.2° | 60.0° |
C04 | C02 | C01 | H2 | 73.8° | 180.0° |
C04 | C02 | C01 | H3 | 166.2° | 60.0° |
C04 | C02 | C03 | H4 | 44.7° | 63.5° |
C04 | C02 | C03 | H5 | 164.7° | 56.4° |
C04 | C02 | C03 | H6 | 75.3° | 176.5° |
C02 | C04 | H7 | H8 | 130.7° | 131.2° |
C02 | C04 | C05 | H9 | 89.8° | 140.0° |
C04 | C02 | C06 | H10 | 140.8° | 89.2° |
C04 | C02 | C06 | H11 | 91.0° | 140.0° |
C04 | C05 | N07 | H9 | 132.4° | 131.2° |
C04 | C05 | N07 | C08 | 168.8° | 169.9° |
C05 | C04 | H7 | H8 | 130.7° | 131.3° |
C04 | C05 | C06 | H10 | 140.9° | 89.1° |
C04 | C05 | C06 | H11 | 90.9° | 139.9° |
C04 | C05 | N07 | H12 | 11.2° | 10.0° |
O09 | C08 | N07 | C05 | 5.9° | 5.0° |
O09 | C08 | N07 | C10 | 173.6° | 180.0° |
O09 | C08 | C10 | N17 | 17.2° | 174.0° |
O09 | C08 | C10 | C11 | 164.3° | 5.7° |
O09 | C08 | N07 | H12 | 174.1° | 174.9° |
C05 | N07 | C08 | H12 | 180.0° | 180.0° |
C05 | N07 | C08 | C10 | 179.5° | 174.9° |
N07 | C05 | C04 | H7 | 21.1° | 25.4° |
N07 | C05 | C04 | H8 | 107.0° | 156.4° |
N07 | C05 | C06 | H10 | 106.2° | 156.3° |
N07 | C05 | C06 | H11 | 22.0° | 25.4° |
N07 | C08 | C10 | N17 | 156.6° | 6.0° |
N07 | C08 | C10 | C11 | 21.9° | 174.4° |
C08 | N07 | C05 | H9 | 58.8° | 38.7° |
C08 | C10 | N17 | C11 | 178.7° | 179.7° |
C08 | C10 | N17 | C16 | 2.6° | 0.4° |
C08 | C10 | N17 | C13 | 179.3° | 179.7° |
C08 | C10 | C11 | S12 | 179.9° | 179.7° |
C10 | C08 | N07 | H12 | 0.5° | 5.1° |
C08 | C10 | C11 | H13 | 0.2° | 0.3° |
C10 | N17 | C16 | C13 | 178.2° | 179.9° |
C10 | N17 | C16 | N15 | 178.4° | 180.0° |
N17 | C10 | C11 | S12 | 1.5° | 0.1° |
C10 | N17 | C13 | S12 | 0.7° | 0.0° |
C10 | N17 | C13 | C14 | 179.5° | 180.0° |
N17 | C10 | C11 | H13 | 178.5° | 180.0° |
C10 | N17 | C16 | H15 | 1.6° | 0.1° |
C11 | C10 | N17 | C16 | 178.6° | 179.9° |
C11 | C10 | N17 | C13 | 0.5° | 0.1° |
C10 | C11 | S12 | H13 | 180.0° | 180.0° |
C10 | C11 | S12 | C13 | 1.7° | 0.0° |
N17 | C16 | N15 | H15 | 180.0° | 180.0° |
N17 | C16 | N15 | C14 | 0.6° | 0.1° |
C16 | N17 | C13 | S12 | 177.9° | 180.0° |
C16 | N17 | C13 | C14 | 0.9° | 0.0° |
N15 | C16 | N17 | C13 | 0.2° | 0.1° |
C16 | N15 | C14 | C13 | 1.2° | 0.1° |
C16 | N15 | C14 | H14 | 178.9° | 180.0° |
N17 | C13 | S12 | C11 | 1.4° | 0.0° |
N17 | C13 | C14 | N15 | 1.3° | 0.0° |
N17 | C13 | S12 | C14 | 178.0° | 180.0° |
N17 | C13 | C14 | H14 | 178.8° | 180.0° |
C13 | N17 | C16 | H15 | 179.8° | 180.0° |
C11 | S12 | C13 | C14 | 179.4° | 180.0° |
N15 | C14 | C13 | S12 | 176.8° | 180.0° |
N15 | C14 | C13 | H14 | 180.0° | 180.0° |
C14 | N15 | C16 | H15 | 179.4° | 180.0° |
C13 | S12 | C11 | H13 | 178.3° | 180.0° |
S12 | C13 | C14 | H14 | 3.2° | 0.1° |
H1 | C01 | H2 | H3 | 120.0° | 120.1° |
H4 | C03 | H5 | H6 | 120.0° | 120.0° |
H7 | C04 | C05 | H9 | 154.2° | 105.4° |
H8 | C04 | C05 | H9 | 26.1° | 25.5° |
H9 | C05 | C06 | H10 | 26.0° | 25.4° |
H9 | C05 | C06 | H11 | 154.2° | 105.5° |
H9 | C05 | N07 | H12 | 121.2° | 141.2° |