87C
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C21 | sing | 1.53Å | 1.51Å | |
C01 | C02 | sing | 1.53Å | 1.52Å | |
C21 | C20 | sing | 1.53Å | 1.51Å | |
C20 | O22 | sing | 1.43Å | 1.42Å | |
C20 | C04 | sing | 1.53Å | 1.54Å | |
C02 | N03 | sing | 1.47Å | 1.47Å | |
C04 | N03 | sing | 1.47Å | 1.47Å | |
C04 | C05 | sing | 1.53Å | 1.53Å | |
C05 | C06 | sing | 1.51Å | 1.53Å | |
C06 | O19 | doub | 1.21Å | 1.20Å | |
C06 | C07 | sing | 1.51Å | 1.54Å | |
C07 | N08 | sing | 1.47Å | 1.47Å | |
N08 | C09 | sing | 1.35Å | 1.35Å | |
N08 | C17 | sing | 1.35Å | 1.38Å | |
O18 | C17 | doub | 1.22Å | 1.20Å | |
C09 | N10 | doub | 1.30Å | 1.29Å | |
C17 | C12 | sing | 1.41Å | 1.37Å | |
N10 | C11 | sing | 1.34Å | 1.38Å | |
C12 | C11 | doub | 1.35Å | 1.39Å | |
C12 | C13 | sing | 1.50Å | 1.51Å | |
C11 | C16 | sing | 1.51Å | 1.51Å | |
C13 | C14 | sing | 1.53Å | 1.50Å | |
C16 | C15 | sing | 1.53Å | 1.51Å | |
C14 | C15 | sing | 1.53Å | 1.50Å | |
C13 | H1 | sing | 1.09Å | 1.10Å | |
C13 | H2 | sing | 1.09Å | 1.10Å | |
C14 | H3 | sing | 1.09Å | 1.10Å | |
C14 | H4 | sing | 1.09Å | 1.10Å | |
C15 | H5 | sing | 1.09Å | 1.10Å | |
C15 | H6 | sing | 1.09Å | 1.10Å | |
C16 | H7 | sing | 1.09Å | 1.10Å | |
C16 | H8 | sing | 1.09Å | 1.10Å | |
C09 | H9 | sing | 1.08Å | 1.08Å | |
C07 | H10 | sing | 1.09Å | 1.10Å | |
C07 | H11 | sing | 1.09Å | 1.10Å | |
C05 | H12 | sing | 1.09Å | 1.10Å | |
C05 | H13 | sing | 1.09Å | 1.10Å | |
C04 | H14 | sing | 1.09Å | 1.10Å | |
C20 | H15 | sing | 1.09Å | 1.10Å | |
O22 | H16 | sing | 0.97Å | 0.95Å | |
C21 | H17 | sing | 1.09Å | 1.10Å | |
C21 | H18 | sing | 1.09Å | 1.10Å | |
C01 | H19 | sing | 1.09Å | 1.10Å | |
C01 | H20 | sing | 1.09Å | 1.10Å | |
C02 | H21 | sing | 1.09Å | 1.10Å | |
C02 | H22 | sing | 1.09Å | 1.10Å | |
N03 | H23 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C21 | C01 | C02 | 111.6° | 109.3° |
C01 | C21 | C20 | 108.9° | 109.2° |
C01 | C21 | H17 | 109.6° | 109.6° |
C01 | C21 | H18 | 109.6° | 109.6° |
C21 | C01 | H19 | 109.0° | 109.5° |
C21 | C01 | H20 | 108.9° | 109.5° |
C01 | C02 | N03 | 113.3° | 109.6° |
C02 | C01 | H19 | 108.9° | 109.5° |
C02 | C01 | H20 | 109.0° | 109.5° |
C01 | C02 | H21 | 108.5° | 109.5° |
C01 | C02 | H22 | 108.5° | 109.5° |
C21 | C20 | O22 | 110.0° | 109.5° |
C21 | C20 | C04 | 111.0° | 109.3° |
C21 | C20 | H15 | 107.5° | 109.6° |
C20 | C21 | H17 | 109.6° | 109.5° |
C20 | C21 | H18 | 109.6° | 109.5° |
O22 | C20 | C04 | 112.5° | 109.5° |
O22 | C20 | H15 | 108.6° | 109.5° |
C20 | O22 | H16 | 109.5° | 114.0° |
C20 | C04 | N03 | 113.4° | 109.5° |
C20 | C04 | C05 | 113.5° | 109.5° |
C20 | C04 | H14 | 104.3° | 109.4° |
C04 | C20 | H15 | 107.1° | 109.5° |
C02 | N03 | C04 | 109.0° | 111.2° |
N03 | C02 | H21 | 108.5° | 109.5° |
N03 | C02 | H22 | 108.5° | 109.4° |
C02 | N03 | H23 | 109.6° | 111.0° |
N03 | C04 | C05 | 114.8° | 109.5° |
N03 | C04 | H14 | 105.0° | 109.5° |
C04 | N03 | H23 | 109.6° | 111.0° |
C04 | C05 | C06 | 113.7° | 109.5° |
C04 | C05 | H12 | 108.4° | 109.4° |
C04 | C05 | H13 | 108.4° | 109.5° |
C05 | C04 | H14 | 104.4° | 109.4° |
C05 | C06 | O19 | 122.6° | 120.0° |
C05 | C06 | C07 | 114.5° | 119.9° |
C06 | C05 | H12 | 108.4° | 109.5° |
C06 | C05 | H13 | 108.4° | 109.5° |
O19 | C06 | C07 | 122.9° | 120.1° |
C06 | C07 | N08 | 111.4° | 109.4° |
C06 | C07 | H10 | 109.0° | 109.5° |
C06 | C07 | H11 | 109.0° | 109.5° |
C07 | N08 | C09 | 119.1° | 120.2° |
C07 | N08 | C17 | 120.7° | 120.2° |
N08 | C07 | H10 | 109.0° | 109.5° |
N08 | C07 | H11 | 109.0° | 109.4° |
C09 | N08 | C17 | 120.1° | 119.6° |
N08 | C09 | N10 | 121.4° | 121.4° |
N08 | C09 | H9 | 119.3° | 119.3° |
N08 | C17 | O18 | 120.7° | 120.5° |
N08 | C17 | C12 | 119.3° | 118.9° |
O18 | C17 | C12 | 120.0° | 120.6° |
C09 | N10 | C11 | 121.4° | 122.0° |
N10 | C09 | H9 | 119.3° | 119.3° |
C17 | C12 | C11 | 118.4° | 118.7° |
C17 | C12 | C13 | 119.2° | 118.2° |
N10 | C11 | C12 | 119.2° | 119.4° |
N10 | C11 | C16 | 119.0° | 117.9° |
C11 | C12 | C13 | 122.3° | 123.1° |
C12 | C11 | C16 | 121.8° | 122.7° |
C12 | C13 | C14 | 109.7° | 110.6° |
C12 | C13 | H1 | 109.4° | 109.3° |
C12 | C13 | H2 | 109.4° | 109.3° |
C11 | C16 | C15 | 110.5° | 110.6° |
C11 | C16 | H7 | 109.2° | 109.3° |
C11 | C16 | H8 | 109.2° | 109.3° |
C13 | C14 | C15 | 108.7° | 108.3° |
C14 | C13 | H1 | 109.4° | 109.2° |
C14 | C13 | H2 | 109.4° | 109.2° |
C13 | C14 | H3 | 109.7° | 109.7° |
C13 | C14 | H4 | 109.6° | 109.7° |
C16 | C15 | C14 | 109.4° | 108.4° |
C16 | C15 | H5 | 109.5° | 109.7° |
C16 | C15 | H6 | 109.5° | 109.7° |
C15 | C16 | H7 | 109.2° | 109.2° |
C15 | C16 | H8 | 109.2° | 109.2° |
C15 | C14 | H3 | 109.6° | 109.6° |
C15 | C14 | H4 | 109.7° | 109.7° |
C14 | C15 | H5 | 109.5° | 109.7° |
C14 | C15 | H6 | 109.5° | 109.7° |
H1 | C13 | H2 | 109.5° | 109.2° |
H3 | C14 | H4 | 109.5° | 109.7° |
H5 | C15 | H6 | 109.5° | 109.7° |
H7 | C16 | H8 | 109.5° | 109.2° |
H10 | C07 | H11 | 109.4° | 109.5° |
H12 | C05 | H13 | 109.5° | 109.5° |
H17 | C21 | H18 | 109.4° | 109.5° |
H19 | C01 | H20 | 109.5° | 109.5° |
H21 | C02 | H22 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C21 | C01 | C02 | H19 | 120.3° | 119.9° |
C21 | C01 | C02 | H20 | 120.3° | 120.0° |
C01 | C21 | C20 | H17 | 119.9° | 120.0° |
C01 | C21 | C20 | H18 | 119.9° | 119.9° |
C01 | C21 | C20 | O22 | 177.4° | 62.3° |
C01 | C21 | C20 | C04 | 57.4° | 57.6° |
C21 | C01 | C02 | N03 | 7.7° | 59.1° |
C01 | C21 | C20 | H15 | 59.4° | 177.6° |
C01 | C21 | H17 | H18 | 120.2° | 120.2° |
C21 | C01 | H19 | H20 | 119.0° | 120.1° |
C21 | C01 | C02 | H21 | 128.2° | 179.2° |
C21 | C01 | C02 | H22 | 112.9° | 60.9° |
C02 | C01 | C21 | C20 | 50.1° | 57.6° |
C01 | C02 | N03 | H21 | 120.6° | 120.1° |
C01 | C02 | N03 | H22 | 120.6° | 120.1° |
C01 | C02 | N03 | C04 | 59.4° | 61.7° |
C02 | C01 | C21 | H17 | 170.0° | 177.5° |
C02 | C01 | C21 | H18 | 69.8° | 62.3° |
C02 | C01 | H19 | H20 | 119.0° | 120.1° |
C01 | C02 | H21 | H22 | 118.3° | 120.0° |
C01 | C02 | N03 | H23 | 60.5° | 62.4° |
C21 | C20 | O22 | C04 | 124.3° | 119.8° |
C21 | C20 | O22 | H15 | 117.4° | 120.1° |
C21 | C20 | C04 | H15 | 117.0° | 120.0° |
C21 | C20 | C04 | N03 | 6.4° | 59.2° |
C21 | C20 | C04 | C05 | 126.9° | 179.2° |
C21 | C20 | C04 | H14 | 120.1° | 60.8° |
C21 | C20 | O22 | H16 | 180.0° | 60.2° |
C20 | C21 | H17 | H18 | 120.3° | 120.1° |
C20 | C21 | C01 | H19 | 170.4° | 62.3° |
C20 | C21 | C01 | H20 | 70.2° | 177.6° |
O22 | C20 | C04 | H15 | 119.2° | 120.1° |
O22 | C20 | C04 | N03 | 130.2° | 60.8° |
O22 | C20 | C04 | C05 | 3.1° | 59.3° |
O22 | C20 | C04 | H14 | 116.1° | 179.2° |
O22 | C20 | C21 | H17 | 57.5° | 57.7° |
O22 | C20 | C21 | H18 | 62.7° | 177.8° |
C20 | C04 | N03 | C02 | 51.5° | 61.7° |
C20 | C04 | N03 | C05 | 132.7° | 120.0° |
C20 | C04 | N03 | H14 | 113.3° | 120.0° |
C20 | C04 | C05 | H14 | 113.0° | 120.0° |
C20 | C04 | C05 | C06 | 74.3° | 175.0° |
C20 | C04 | C05 | H12 | 165.1° | 65.1° |
C20 | C04 | C05 | H13 | 46.3° | 54.9° |
C04 | C20 | O22 | H16 | 55.7° | 180.0° |
C04 | C20 | C21 | H17 | 177.3° | 177.6° |
C04 | C20 | C21 | H18 | 62.5° | 62.3° |
C20 | C04 | N03 | H23 | 68.5° | 62.3° |
C02 | N03 | C04 | H23 | 119.9° | 124.0° |
C02 | N03 | C04 | C05 | 175.9° | 178.2° |
C02 | N03 | C04 | H14 | 61.8° | 58.3° |
N03 | C02 | C01 | H19 | 112.7° | 60.8° |
N03 | C02 | C01 | H20 | 128.0° | 179.1° |
N03 | C02 | H21 | H22 | 118.3° | 119.9° |
N03 | C04 | C05 | H14 | 114.4° | 120.0° |
N03 | C04 | C05 | C06 | 58.3° | 65.0° |
N03 | C04 | C05 | H12 | 62.3° | 55.0° |
N03 | C04 | C05 | H13 | 178.9° | 175.0° |
N03 | C04 | C20 | H15 | 110.6° | 179.2° |
C04 | N03 | C02 | H21 | 180.0° | 178.2° |
C04 | N03 | C02 | H22 | 61.1° | 58.4° |
C04 | C05 | C06 | H12 | 120.6° | 119.9° |
C04 | C05 | C06 | H13 | 120.6° | 120.0° |
C04 | C05 | C06 | O19 | 26.6° | 0.0° |
C04 | C05 | C06 | C07 | 150.6° | 180.0° |
C04 | C05 | H12 | H13 | 118.1° | 120.0° |
C05 | C04 | C20 | H15 | 116.1° | 60.8° |
C05 | C04 | N03 | H23 | 64.2° | 57.7° |
C05 | C06 | O19 | C07 | 176.9° | 180.0° |
C05 | C06 | C07 | N08 | 144.2° | 180.0° |
C05 | C06 | C07 | H10 | 23.9° | 60.0° |
C05 | C06 | C07 | H11 | 95.5° | 60.1° |
C06 | C05 | H12 | H13 | 118.1° | 120.1° |
C06 | C05 | C04 | H14 | 172.7° | 55.0° |
O19 | C06 | C07 | N08 | 38.7° | 0.1° |
O19 | C06 | C07 | H10 | 159.0° | 120.0° |
O19 | C06 | C07 | H11 | 81.6° | 120.0° |
O19 | C06 | C05 | H12 | 94.1° | 120.0° |
O19 | C06 | C05 | H13 | 147.2° | 120.0° |
C06 | C07 | N08 | H10 | 120.3° | 120.0° |
C06 | C07 | N08 | H11 | 120.3° | 120.0° |
C06 | C07 | N08 | C09 | 109.2° | 90.0° |
C06 | C07 | N08 | C17 | 73.2° | 90.1° |
C06 | C07 | H10 | H11 | 119.1° | 120.1° |
C07 | C06 | C05 | H12 | 88.8° | 60.0° |
C07 | C06 | C05 | H13 | 30.0° | 60.0° |
C07 | N08 | C09 | C17 | 177.5° | 180.0° |
C07 | N08 | C17 | O18 | 1.0° | 0.0° |
C07 | N08 | C09 | N10 | 178.3° | 179.8° |
C07 | N08 | C17 | C12 | 179.0° | 179.9° |
C07 | N08 | C09 | H9 | 1.7° | 0.2° |
N08 | C07 | H10 | H11 | 119.1° | 119.9° |
C09 | N08 | C17 | O18 | 178.5° | 180.0° |
N08 | C09 | N10 | H9 | 180.0° | 180.0° |
C09 | N08 | C17 | C12 | 3.5° | 0.0° |
N08 | C09 | N10 | C11 | 3.4° | 0.1° |
C09 | N08 | C07 | H10 | 130.5° | 150.0° |
C09 | N08 | C07 | H11 | 11.1° | 30.0° |
N08 | C17 | O18 | C12 | 178.0° | 180.0° |
C17 | N08 | C09 | N10 | 4.1° | 0.2° |
N08 | C17 | C12 | C11 | 2.2° | 0.5° |
N08 | C17 | C12 | C13 | 179.8° | 179.5° |
C17 | N08 | C09 | H9 | 175.8° | 179.7° |
C17 | N08 | C07 | H10 | 47.1° | 30.0° |
C17 | N08 | C07 | H11 | 166.4° | 150.0° |
O18 | C17 | C12 | C11 | 179.8° | 179.6° |
O18 | C17 | C12 | C13 | 1.7° | 0.5° |
C09 | N10 | C11 | C12 | 2.0° | 0.4° |
C09 | N10 | C11 | C16 | 179.7° | 179.4° |
C17 | C12 | C11 | N10 | 1.4° | 0.6° |
C17 | C12 | C11 | C13 | 178.0° | 179.9° |
C17 | C12 | C11 | C16 | 179.7° | 179.1° |
C17 | C12 | C13 | C14 | 161.6° | 162.4° |
C17 | C12 | C13 | H1 | 41.6° | 77.4° |
C17 | C12 | C13 | H2 | 78.3° | 42.1° |
N10 | C11 | C12 | C16 | 178.3° | 179.7° |
N10 | C11 | C12 | C13 | 179.4° | 179.3° |
N10 | C11 | C16 | C15 | 164.6° | 162.3° |
N10 | C11 | C16 | H7 | 44.4° | 77.5° |
N10 | C11 | C16 | H8 | 75.3° | 42.0° |
C11 | N10 | C09 | H9 | 176.6° | 179.9° |
C11 | C12 | C13 | C14 | 20.4° | 17.7° |
C12 | C11 | C16 | C15 | 17.1° | 18.0° |
C11 | C12 | C13 | H1 | 140.4° | 102.6° |
C11 | C12 | C13 | H2 | 99.7° | 138.0° |
C12 | C11 | C16 | H7 | 137.3° | 102.2° |
C12 | C11 | C16 | H8 | 103.1° | 138.3° |
C13 | C12 | C11 | C16 | 2.3° | 1.0° |
C12 | C13 | C14 | H1 | 120.0° | 120.3° |
C12 | C13 | C14 | H2 | 120.0° | 120.3° |
C12 | C13 | C14 | C15 | 53.2° | 50.5° |
C12 | C13 | H1 | H2 | 119.9° | 119.5° |
C12 | C13 | C14 | H3 | 66.7° | 170.2° |
C12 | C13 | C14 | H4 | 173.1° | 69.2° |
C11 | C16 | C15 | H7 | 120.2° | 120.3° |
C11 | C16 | C15 | H8 | 120.1° | 120.3° |
C11 | C16 | C15 | C14 | 50.2° | 50.9° |
C11 | C16 | C15 | H5 | 69.8° | 68.8° |
C11 | C16 | C15 | H6 | 170.2° | 170.6° |
C11 | C16 | H7 | H8 | 119.5° | 119.5° |
C13 | C14 | C15 | C16 | 71.0° | 69.1° |
C13 | C14 | C15 | H3 | 119.9° | 119.7° |
C13 | C14 | C15 | H4 | 119.9° | 119.7° |
C14 | C13 | H1 | H2 | 119.9° | 119.4° |
C13 | C14 | H3 | H4 | 120.3° | 120.6° |
C13 | C14 | C15 | H5 | 48.9° | 50.6° |
C13 | C14 | C15 | H6 | 169.0° | 171.2° |
C16 | C15 | C14 | H5 | 120.0° | 119.7° |
C16 | C15 | C14 | H6 | 120.0° | 119.7° |
C16 | C15 | C14 | H3 | 48.9° | 171.2° |
C16 | C15 | C14 | H4 | 169.1° | 50.6° |
C16 | C15 | H5 | H6 | 120.1° | 120.5° |
C15 | C16 | H7 | H8 | 119.6° | 119.4° |
C15 | C14 | C13 | H1 | 173.2° | 69.8° |
C15 | C14 | C13 | H2 | 66.9° | 170.8° |
C15 | C14 | H3 | H4 | 120.3° | 120.6° |
C14 | C15 | H5 | H6 | 120.0° | 120.5° |
C14 | C15 | C16 | H7 | 170.3° | 69.3° |
C14 | C15 | C16 | H8 | 69.9° | 171.3° |
H1 | C13 | C14 | H3 | 53.3° | 49.9° |
H1 | C13 | C14 | H4 | 66.9° | 170.5° |
H2 | C13 | C14 | H3 | 173.3° | 69.5° |
H2 | C13 | C14 | H4 | 53.0° | 51.1° |
H3 | C14 | C15 | H5 | 168.9° | 69.1° |
H3 | C14 | C15 | H6 | 71.1° | 51.4° |
H4 | C14 | C15 | H5 | 70.9° | 170.3° |
H4 | C14 | C15 | H6 | 49.1° | 69.2° |
H5 | C15 | C16 | H7 | 50.4° | 170.9° |
H5 | C15 | C16 | H8 | 170.1° | 51.5° |
H6 | C15 | C16 | H7 | 69.7° | 50.4° |
H6 | C15 | C16 | H8 | 50.0° | 69.0° |
H12 | C05 | C04 | H14 | 52.1° | 175.0° |
H13 | C05 | C04 | H14 | 66.7° | 65.1° |
H14 | C04 | C20 | H15 | 3.1° | 59.2° |
H14 | C04 | N03 | H23 | 178.2° | 177.7° |
H15 | C20 | O22 | H16 | 62.6° | 60.0° |
H15 | C20 | C21 | H17 | 60.6° | 62.5° |
H15 | C20 | C21 | H18 | 179.3° | 57.6° |
H17 | C21 | C01 | H19 | 69.7° | 57.6° |
H17 | C21 | C01 | H20 | 49.7° | 62.5° |
H18 | C21 | C01 | H19 | 50.5° | 177.8° |
H18 | C21 | C01 | H20 | 169.8° | 57.7° |
H19 | C01 | C02 | H21 | 7.9° | 59.3° |
H19 | C01 | C02 | H22 | 126.8° | 179.2° |
H20 | C01 | C02 | H21 | 111.5° | 60.8° |
H20 | C01 | C02 | H22 | 7.4° | 59.1° |
H21 | C02 | N03 | H23 | 60.1° | 57.7° |
H22 | C02 | N03 | H23 | 179.0° | 177.6° |