1C1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N28 | C02 | doub | 1.33Å | 1.28Å | |
C02 | N03 | sing | 1.37Å | 1.46Å | |
C02 | N01 | sing | 1.33Å | 1.32Å | |
N03 | C04 | sing | 1.47Å | 1.46Å | |
C04 | C05 | sing | 1.53Å | 1.52Å | |
C27 | C26 | doub | 1.38Å | 1.36Å | Aromatic |
C27 | C20 | sing | 1.39Å | 1.32Å | Aromatic |
C26 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
C05 | C06 | sing | 1.54Å | 1.50Å | |
C05 | C13 | sing | 1.54Å | 1.45Å | |
O16 | C15 | doub | 1.21Å | 1.19Å | |
C20 | N19 | sing | 1.40Å | 1.43Å | |
C20 | C21 | doub | 1.39Å | 1.29Å | Aromatic |
N19 | C17 | sing | 1.35Å | 1.43Å | |
C24 | CL1 | sing | 1.74Å | 1.70Å | |
C24 | C22 | doub | 1.39Å | 1.43Å | Aromatic |
C15 | C17 | sing | 1.49Å | 1.47Å | |
C15 | N14 | sing | 1.35Å | 1.44Å | |
C06 | C07 | sing | 1.51Å | 1.51Å | |
C13 | N14 | sing | 1.47Å | 1.44Å | |
C13 | C12 | sing | 1.51Å | 1.50Å | |
C17 | O18 | doub | 1.21Å | 1.21Å | |
C21 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
C22 | F23 | sing | 1.35Å | 1.30Å | |
C07 | C12 | doub | 1.38Å | 1.34Å | Aromatic |
C07 | C08 | sing | 1.38Å | 1.48Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.49Å | Aromatic |
C08 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
N01 | H1 | sing | 0.97Å | 1.00Å | |
N01 | H2 | sing | 0.97Å | 1.00Å | |
N03 | H3 | sing | 0.97Å | 1.00Å | |
C04 | H4 | sing | 1.09Å | 1.10Å | |
C04 | H5 | sing | 1.09Å | 1.10Å | |
C05 | H6 | sing | 1.09Å | 1.10Å | |
C06 | H7 | sing | 1.09Å | 1.10Å | |
C06 | H8 | sing | 1.09Å | 1.10Å | |
C08 | H9 | sing | 1.08Å | 1.08Å | |
C09 | H10 | sing | 1.08Å | 1.08Å | |
C10 | H11 | sing | 1.08Å | 1.08Å | |
C11 | H12 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
N14 | H14 | sing | 0.97Å | 1.00Å | |
N19 | H15 | sing | 0.97Å | 1.00Å | |
C21 | H16 | sing | 1.08Å | 1.08Å | |
C26 | H17 | sing | 1.08Å | 1.08Å | |
C27 | H18 | sing | 1.08Å | 1.08Å | |
N28 | H19 | sing | 0.97Å | 1.00Å | |
N28 | H20 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N28 | C02 | N03 | 118.2° | 120.0° |
N28 | C02 | N01 | 116.4° | 120.0° |
C02 | N28 | H19 | 120.0° | 120.0° |
C02 | N28 | H20 | 120.0° | 120.0° |
N03 | C02 | N01 | 125.3° | 120.0° |
C02 | N03 | C04 | 126.4° | 120.0° |
C02 | N03 | H3 | 116.8° | 120.0° |
C02 | N01 | H1 | 120.0° | 120.0° |
C02 | N01 | H2 | 120.0° | 120.0° |
N03 | C04 | C05 | 111.7° | 109.4° |
C04 | N03 | H3 | 116.8° | 120.0° |
N03 | C04 | H4 | 108.9° | 109.4° |
N03 | C04 | H5 | 108.9° | 109.5° |
C04 | C05 | C06 | 110.9° | 110.8° |
C04 | C05 | C13 | 110.6° | 110.8° |
C05 | C04 | H4 | 108.9° | 109.5° |
C05 | C04 | H5 | 108.9° | 109.4° |
C04 | C05 | H6 | 109.2° | 110.7° |
C26 | C27 | C20 | 120.5° | 120.0° |
C27 | C26 | C24 | 118.4° | 120.1° |
C27 | C26 | H17 | 120.8° | 119.9° |
C26 | C27 | H18 | 119.7° | 120.0° |
C27 | C20 | N19 | 116.4° | 120.1° |
C27 | C20 | C21 | 121.9° | 119.9° |
C20 | C27 | H18 | 119.7° | 120.0° |
C26 | C24 | CL1 | 123.5° | 120.0° |
C26 | C24 | C22 | 120.5° | 120.1° |
C24 | C26 | H17 | 120.8° | 119.9° |
C06 | C05 | C13 | 106.6° | 102.4° |
C05 | C06 | C07 | 104.1° | 105.2° |
C06 | C05 | H6 | 109.4° | 110.9° |
C05 | C06 | H7 | 110.8° | 110.3° |
C05 | C06 | H8 | 110.8° | 110.3° |
C05 | C13 | N14 | 110.2° | 110.3° |
C05 | C13 | C12 | 107.7° | 105.2° |
C13 | C05 | H6 | 110.2° | 111.0° |
C05 | C13 | H13 | 110.9° | 110.3° |
O16 | C15 | C17 | 119.7° | 120.0° |
O16 | C15 | N14 | 123.8° | 120.0° |
N19 | C20 | C21 | 121.0° | 120.0° |
C20 | N19 | C17 | 126.5° | 120.0° |
C20 | N19 | H15 | 116.8° | 120.0° |
C20 | C21 | C22 | 125.2° | 120.0° |
C20 | C21 | H16 | 117.4° | 120.0° |
N19 | C17 | C15 | 115.2° | 120.0° |
N19 | C17 | O18 | 125.5° | 120.0° |
C17 | N19 | H15 | 116.8° | 120.0° |
CL1 | C24 | C22 | 116.0° | 119.9° |
C24 | C22 | C21 | 113.5° | 119.9° |
C24 | C22 | F23 | 123.1° | 120.0° |
C17 | C15 | N14 | 114.2° | 120.0° |
C15 | C17 | O18 | 117.8° | 120.0° |
C15 | N14 | C13 | 125.8° | 120.0° |
C15 | N14 | H14 | 117.1° | 120.0° |
C06 | C07 | C12 | 111.4° | 109.8° |
C06 | C07 | C08 | 128.7° | 130.4° |
C07 | C06 | H7 | 110.8° | 110.3° |
C07 | C06 | H8 | 110.8° | 110.3° |
N14 | C13 | C12 | 106.8° | 110.3° |
N14 | C13 | H13 | 111.0° | 110.2° |
C13 | N14 | H14 | 117.1° | 119.9° |
C13 | C12 | C07 | 108.3° | 109.7° |
C13 | C12 | C11 | 130.5° | 130.4° |
C12 | C13 | H13 | 110.1° | 110.4° |
C21 | C22 | F23 | 123.4° | 120.0° |
C22 | C21 | H16 | 117.4° | 120.0° |
C12 | C07 | C08 | 119.9° | 119.8° |
C07 | C12 | C11 | 121.2° | 119.8° |
C07 | C08 | C09 | 118.1° | 120.3° |
C07 | C08 | H9 | 120.9° | 119.9° |
C12 | C11 | C10 | 118.1° | 120.3° |
C12 | C11 | H12 | 120.9° | 119.8° |
C08 | C09 | C10 | 122.3° | 119.9° |
C09 | C08 | H9 | 121.0° | 119.9° |
C08 | C09 | H10 | 118.8° | 120.1° |
C11 | C10 | C09 | 120.3° | 119.9° |
C11 | C10 | H11 | 119.9° | 120.1° |
C10 | C11 | H12 | 121.0° | 119.9° |
C10 | C09 | H10 | 118.8° | 120.0° |
C09 | C10 | H11 | 119.8° | 120.0° |
H1 | N01 | H2 | 120.0° | 120.0° |
H4 | C04 | H5 | 109.5° | 109.5° |
H7 | C06 | H8 | 109.5° | 110.4° |
H19 | N28 | H20 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N28 | C02 | N03 | N01 | 179.9° | 179.9° |
N28 | C02 | N03 | C04 | 173.6° | 180.0° |
N28 | C02 | N01 | H1 | 179.9° | 180.0° |
N28 | C02 | N01 | H2 | 0.1° | 0.2° |
N28 | C02 | N03 | H3 | 6.4° | 0.0° |
C02 | N28 | H19 | H20 | 179.9° | 179.9° |
C02 | N03 | C04 | H3 | 180.0° | 180.0° |
C02 | N03 | C04 | C05 | 116.3° | 180.0° |
N03 | C02 | N01 | H1 | 0.0° | 0.0° |
N03 | C02 | N01 | H2 | 180.0° | 179.7° |
C02 | N03 | C04 | H4 | 123.4° | 60.1° |
C02 | N03 | C04 | H5 | 4.1° | 60.0° |
N03 | C02 | N28 | H19 | 179.9° | 180.0° |
N03 | C02 | N28 | H20 | 0.1° | 0.1° |
N01 | C02 | N03 | C04 | 6.2° | 0.1° |
C02 | N01 | H1 | H2 | 180.0° | 179.7° |
N01 | C02 | N03 | H3 | 173.8° | 180.0° |
N01 | C02 | N28 | H19 | 0.0° | 0.0° |
N01 | C02 | N28 | H20 | 180.0° | 180.0° |
N03 | C04 | C05 | H4 | 120.3° | 119.9° |
N03 | C04 | C05 | H5 | 120.3° | 120.0° |
N03 | C04 | C05 | C06 | 148.1° | 66.5° |
N03 | C04 | C05 | C13 | 94.0° | 179.4° |
N03 | C04 | H4 | H5 | 118.9° | 120.0° |
N03 | C04 | C05 | H6 | 27.4° | 57.0° |
C04 | C05 | C06 | C13 | 120.4° | 118.2° |
C04 | C05 | C06 | H6 | 120.5° | 123.3° |
C04 | C05 | C13 | H6 | 120.8° | 123.4° |
C04 | C05 | C06 | C07 | 107.0° | 144.6° |
C04 | C05 | C13 | N14 | 137.3° | 96.5° |
C04 | C05 | C13 | C12 | 106.6° | 144.6° |
C05 | C04 | N03 | H3 | 63.7° | 0.0° |
C05 | C04 | H4 | H5 | 119.0° | 120.0° |
C04 | C05 | C06 | H7 | 133.9° | 96.5° |
C04 | C05 | C06 | H8 | 12.2° | 25.6° |
C04 | C05 | C13 | H13 | 14.0° | 25.5° |
C26 | C27 | C20 | H18 | 180.0° | 179.4° |
C27 | C26 | C24 | H17 | 180.0° | 179.6° |
C26 | C27 | C20 | N19 | 169.8° | 179.7° |
C26 | C27 | C20 | C21 | 0.4° | 0.6° |
C27 | C26 | C24 | CL1 | 179.4° | 179.6° |
C27 | C26 | C24 | C22 | 0.6° | 0.3° |
C20 | C27 | C26 | C24 | 0.4° | 0.7° |
C27 | C20 | N19 | C21 | 170.3° | 179.7° |
C27 | C20 | N19 | C17 | 162.1° | 145.2° |
C27 | C20 | C21 | C22 | 0.7° | 0.3° |
C27 | C20 | N19 | H15 | 17.9° | 34.8° |
C27 | C20 | C21 | H16 | 179.3° | 179.7° |
C20 | C27 | C26 | H17 | 179.7° | 179.7° |
C26 | C24 | CL1 | C22 | 180.0° | 180.0° |
C26 | C24 | C22 | C21 | 0.9° | 0.0° |
C26 | C24 | C22 | F23 | 178.7° | 180.0° |
C24 | C26 | C27 | H18 | 179.6° | 180.0° |
C06 | C05 | C13 | H6 | 118.6° | 118.3° |
C05 | C06 | C07 | H7 | 119.1° | 118.9° |
C05 | C06 | C07 | H8 | 119.1° | 118.9° |
C06 | C05 | C13 | N14 | 102.1° | 145.3° |
C06 | C05 | C13 | C12 | 14.0° | 26.4° |
C05 | C06 | C07 | C12 | 8.2° | 17.2° |
C05 | C06 | C07 | C08 | 171.6° | 162.8° |
C06 | C05 | C04 | H4 | 27.7° | 53.5° |
C06 | C05 | C04 | H5 | 91.6° | 173.6° |
C05 | C06 | H7 | H8 | 122.5° | 122.1° |
C06 | C05 | C13 | H13 | 134.6° | 92.7° |
C05 | C13 | N14 | C15 | 101.2° | 155.0° |
C13 | C05 | C06 | C07 | 13.4° | 26.4° |
C05 | C13 | N14 | C12 | 116.7° | 115.8° |
C05 | C13 | N14 | H13 | 123.3° | 122.1° |
C05 | C13 | C12 | H13 | 121.0° | 119.0° |
C05 | C13 | C12 | C07 | 9.1° | 17.2° |
C05 | C13 | C12 | C11 | 172.3° | 162.8° |
C13 | C05 | C04 | H4 | 145.7° | 59.5° |
C13 | C05 | C04 | H5 | 26.4° | 60.6° |
C13 | C05 | C06 | H7 | 105.7° | 145.3° |
C13 | C05 | C06 | H8 | 132.6° | 92.6° |
C05 | C13 | N14 | H14 | 78.8° | 25.0° |
O16 | C15 | C17 | N19 | 32.8° | 0.1° |
O16 | C15 | C17 | N14 | 163.5° | 179.9° |
O16 | C15 | N14 | C13 | 10.3° | 0.1° |
O16 | C15 | C17 | O18 | 160.2° | 180.0° |
O16 | C15 | N14 | H14 | 169.7° | 180.0° |
C20 | N19 | C17 | H15 | 180.0° | 179.9° |
C20 | N19 | C17 | C15 | 165.7° | 175.4° |
C20 | N19 | C17 | O18 | 0.2° | 4.7° |
N19 | C20 | C21 | C22 | 169.0° | 180.0° |
N19 | C20 | C21 | H16 | 11.0° | 0.0° |
N19 | C20 | C27 | H18 | 10.2° | 0.3° |
C21 | C20 | N19 | C17 | 27.6° | 35.1° |
C20 | C21 | C22 | C24 | 0.9° | 0.0° |
C20 | C21 | C22 | H16 | 180.0° | 180.0° |
C20 | C21 | C22 | F23 | 178.8° | 180.0° |
C21 | C20 | N19 | H15 | 152.4° | 144.9° |
C21 | C20 | C27 | H18 | 179.6° | 180.0° |
N19 | C17 | C15 | O18 | 167.1° | 179.9° |
N19 | C17 | C15 | N14 | 163.8° | NaN° |
CL1 | C24 | C22 | C21 | 179.1° | 180.0° |
CL1 | C24 | C22 | F23 | 1.2° | 0.1° |
CL1 | C24 | C26 | H17 | 0.6° | 0.0° |
C24 | C22 | C21 | F23 | 177.9° | 180.0° |
C24 | C22 | C21 | H16 | 179.1° | 180.0° |
C22 | C24 | C26 | H17 | 179.4° | 179.9° |
C17 | C15 | N14 | C13 | 173.0° | 180.0° |
C17 | C15 | N14 | H14 | 7.0° | 0.1° |
C15 | C17 | N19 | H15 | 14.3° | 4.5° |
C15 | N14 | C13 | H14 | 180.0° | 179.9° |
C15 | N14 | C13 | C12 | 142.1° | 89.2° |
N14 | C15 | C17 | O18 | 3.3° | 0.1° |
C15 | N14 | C13 | H13 | 22.1° | 33.0° |
C06 | C07 | C12 | C13 | 0.2° | 0.0° |
C06 | C07 | C12 | C08 | 179.9° | 180.0° |
C06 | C07 | C12 | C11 | 179.0° | 180.0° |
C06 | C07 | C08 | C09 | 178.0° | 180.0° |
C07 | C06 | C05 | H6 | 132.6° | 92.1° |
C07 | C06 | H7 | H8 | 122.5° | 122.2° |
C06 | C07 | C08 | H9 | 2.0° | 0.1° |
N14 | C13 | C12 | H13 | 120.6° | 122.1° |
N14 | C13 | C12 | C07 | 109.2° | 136.2° |
N14 | C13 | C12 | C11 | 69.3° | 43.9° |
N14 | C13 | C05 | H6 | 16.6° | 27.0° |
C13 | C12 | C07 | C11 | 178.7° | 180.0° |
C13 | C12 | C07 | C08 | 179.9° | 180.0° |
C13 | C12 | C11 | C10 | 178.7° | 180.0° |
C12 | C13 | C05 | H6 | 132.6° | 92.0° |
C13 | C12 | C11 | H12 | 1.3° | 0.0° |
C12 | C13 | N14 | H14 | 37.9° | 90.7° |
O18 | C17 | N19 | H15 | 179.8° | 175.4° |
F23 | C22 | C21 | H16 | 1.2° | 0.0° |
C12 | C07 | C08 | C09 | 2.2° | 0.1° |
C07 | C12 | C11 | C10 | 0.3° | 0.0° |
C12 | C07 | C06 | H7 | 110.9° | 136.1° |
C12 | C07 | C06 | H8 | 127.4° | 101.7° |
C12 | C07 | C08 | H9 | 177.8° | 179.9° |
C07 | C12 | C11 | H12 | 179.7° | 180.0° |
C07 | C12 | C13 | H13 | 130.1° | 101.8° |
C08 | C07 | C12 | C11 | 1.2° | 0.0° |
C07 | C08 | C09 | H9 | 180.0° | 179.9° |
C07 | C08 | C09 | C10 | 2.4° | 0.1° |
C08 | C07 | C06 | H7 | 69.2° | 43.9° |
C08 | C07 | C06 | H8 | 52.5° | 78.3° |
C07 | C08 | C09 | H10 | 177.6° | 180.0° |
C12 | C11 | C10 | H12 | 180.0° | 180.0° |
C12 | C11 | C10 | C09 | 0.4° | 0.0° |
C12 | C11 | C10 | H11 | 179.6° | 180.0° |
C11 | C12 | C13 | H13 | 51.3° | 78.2° |
C08 | C09 | C10 | C11 | 1.5° | 0.1° |
C08 | C09 | C10 | H10 | 180.0° | 179.9° |
C08 | C09 | C10 | H11 | 178.5° | 180.0° |
C11 | C10 | C09 | H11 | 180.0° | 179.9° |
C11 | C10 | C09 | H10 | 178.5° | 180.0° |
C10 | C09 | C08 | H9 | 177.6° | 180.0° |
C09 | C10 | C11 | H12 | 179.6° | 179.9° |
H3 | N03 | C04 | H4 | 56.6° | 119.9° |
H3 | N03 | C04 | H5 | 175.9° | 120.0° |
H4 | C04 | C05 | H6 | 92.9° | 176.9° |
H5 | C04 | C05 | H6 | 147.8° | 63.0° |
H6 | C05 | C06 | H7 | 13.5° | 26.8° |
H6 | C05 | C06 | H8 | 108.3° | 149.0° |
H6 | C05 | C13 | H13 | 106.8° | 149.0° |
H9 | C08 | C09 | H10 | 2.4° | 0.1° |
H10 | C09 | C10 | H11 | 1.5° | 0.1° |
H11 | C10 | C11 | H12 | 0.4° | 0.0° |
H13 | C13 | N14 | H14 | 157.9° | 147.1° |
H17 | C26 | C27 | H18 | 0.3° | 0.4° |