NE3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N19 | C18 | trip | 1.14Å | 1.13Å | |
C18 | C17 | sing | 1.43Å | 1.52Å | |
C17 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
C17 | N16 | sing | 1.33Å | 1.31Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
N16 | N15 | doub | 1.28Å | 1.34Å | Aromatic |
C21 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
N15 | C14 | sing | 1.33Å | 1.30Å | Aromatic |
C14 | N13 | sing | 1.39Å | 1.45Å | |
N13 | C02 | sing | 1.47Å | 1.49Å | |
N13 | C12 | sing | 1.47Å | 1.50Å | |
C02 | C01 | sing | 1.53Å | 1.53Å | |
C12 | C11 | sing | 1.53Å | 1.53Å | |
C01 | N10 | sing | 1.47Å | 1.42Å | |
C11 | N10 | sing | 1.47Å | 1.41Å | |
N10 | C09 | sing | 1.35Å | 1.45Å | |
C09 | C08 | sing | 1.51Å | 1.54Å | |
C09 | O24 | doub | 1.21Å | 1.19Å | |
C08 | C07 | sing | 1.51Å | 1.53Å | |
C25 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C26 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
C04 | C22 | sing | 1.51Å | 1.54Å | |
C05 | F16 | sing | 1.35Å | 1.37Å | |
C22 | C24 | sing | 1.53Å | 1.53Å | |
C22 | C23 | sing | 1.53Å | 1.53Å | |
C24 | C23 | sing | 1.53Å | 1.53Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C02 | H3 | sing | 1.09Å | 1.10Å | |
C02 | H4 | sing | 1.09Å | 1.10Å | |
C06 | H5 | sing | 1.08Å | 1.08Å | |
C08 | H6 | sing | 1.09Å | 1.10Å | |
C08 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
C12 | H11 | sing | 1.09Å | 1.10Å | |
C20 | H12 | sing | 1.08Å | 1.08Å | |
C21 | H13 | sing | 1.08Å | 1.08Å | |
C22 | H14 | sing | 1.09Å | 1.10Å | |
C23 | H15 | sing | 1.09Å | 1.10Å | |
C23 | H16 | sing | 1.09Å | 1.10Å | |
C24 | H17 | sing | 1.09Å | 1.10Å | |
C24 | H18 | sing | 1.09Å | 1.10Å | |
C25 | H19 | sing | 1.08Å | 1.08Å | |
C26 | H20 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N19 | C18 | C17 | 179.3° | 179.9° |
C18 | C17 | C20 | 119.5° | 120.1° |
C18 | C17 | N16 | 119.2° | 120.0° |
C20 | C17 | N16 | 121.3° | 119.8° |
C17 | C20 | C21 | 116.8° | 117.9° |
C17 | C20 | H12 | 121.6° | 121.0° |
C17 | N16 | N15 | 122.4° | 122.0° |
C20 | C21 | C14 | 117.1° | 118.0° |
C21 | C20 | H12 | 121.6° | 121.1° |
C20 | C21 | H13 | 121.4° | 120.9° |
N16 | N15 | C14 | 120.0° | 122.2° |
C21 | C14 | N15 | 122.4° | 120.0° |
C21 | C14 | N13 | 119.1° | 120.0° |
C14 | C21 | H13 | 121.4° | 121.1° |
N15 | C14 | N13 | 118.4° | 120.0° |
C14 | N13 | C02 | 122.7° | 111.0° |
C14 | N13 | C12 | 122.1° | 111.0° |
C02 | N13 | C12 | 112.3° | 111.3° |
N13 | C02 | C01 | 110.3° | 109.3° |
N13 | C02 | H3 | 109.3° | 109.5° |
N13 | C02 | H4 | 109.3° | 109.5° |
N13 | C12 | C11 | 110.3° | 109.3° |
N13 | C12 | H10 | 109.3° | 109.5° |
N13 | C12 | H11 | 109.3° | 109.5° |
C02 | C01 | N10 | 113.0° | 108.5° |
C02 | C01 | H1 | 108.6° | 109.6° |
C02 | C01 | H2 | 108.6° | 109.7° |
C01 | C02 | H3 | 109.3° | 109.5° |
C01 | C02 | H4 | 109.3° | 109.5° |
C12 | C11 | N10 | 110.6° | 108.5° |
C12 | C11 | H8 | 109.2° | 109.7° |
C12 | C11 | H9 | 109.2° | 109.8° |
C11 | C12 | H10 | 109.3° | 109.5° |
C11 | C12 | H11 | 109.3° | 109.5° |
C01 | N10 | C11 | 117.0° | 118.2° |
C01 | N10 | C09 | 120.8° | 120.9° |
N10 | C01 | H1 | 108.6° | 109.6° |
N10 | C01 | H2 | 108.6° | 109.7° |
C11 | N10 | C09 | 122.2° | 120.9° |
N10 | C11 | H8 | 109.2° | 109.6° |
N10 | C11 | H9 | 109.2° | 109.6° |
N10 | C09 | C08 | 117.3° | 120.0° |
N10 | C09 | O24 | 119.8° | 120.0° |
C08 | C09 | O24 | 122.9° | 120.0° |
C09 | C08 | C07 | 111.4° | 109.5° |
C09 | C08 | H6 | 109.0° | 109.5° |
C09 | C08 | H7 | 109.0° | 109.5° |
C08 | C07 | C25 | 119.8° | 120.0° |
C08 | C07 | C06 | 119.4° | 120.0° |
C07 | C08 | H6 | 109.0° | 109.5° |
C07 | C08 | H7 | 109.0° | 109.5° |
C07 | C25 | C26 | 119.2° | 120.1° |
C25 | C07 | C06 | 120.8° | 120.0° |
C07 | C25 | H19 | 120.4° | 119.9° |
C25 | C26 | C04 | 120.1° | 120.1° |
C26 | C25 | H19 | 120.3° | 120.0° |
C25 | C26 | H20 | 119.9° | 120.0° |
C07 | C06 | C05 | 119.9° | 120.0° |
C07 | C06 | H5 | 120.0° | 120.0° |
C26 | C04 | C05 | 120.3° | 119.9° |
C26 | C04 | C22 | 120.5° | 120.0° |
C04 | C26 | H20 | 120.0° | 120.0° |
C06 | C05 | C04 | 119.6° | 120.0° |
C06 | C05 | F16 | 120.2° | 120.0° |
C05 | C06 | H5 | 120.1° | 120.0° |
C05 | C04 | C22 | 119.2° | 120.1° |
C04 | C05 | F16 | 120.2° | 120.1° |
C04 | C22 | C24 | 121.7° | 117.5° |
C04 | C22 | C23 | 121.4° | 117.5° |
C04 | C22 | H14 | 114.3° | 115.5° |
C24 | C22 | C23 | 59.9° | 60.0° |
C22 | C24 | C23 | 60.1° | 60.0° |
C24 | C22 | H14 | 114.5° | 117.5° |
C22 | C24 | H17 | 120.0° | 117.5° |
C22 | C24 | H18 | 120.0° | 117.5° |
C22 | C23 | C24 | 60.1° | 60.0° |
C23 | C22 | H14 | 114.5° | 117.5° |
C22 | C23 | H15 | 120.0° | 117.5° |
C22 | C23 | H16 | 120.0° | 117.5° |
C24 | C23 | H15 | 120.0° | 117.5° |
C24 | C23 | H16 | 120.0° | 117.5° |
C23 | C24 | H17 | 120.0° | 117.5° |
C23 | C24 | H18 | 120.0° | 117.5° |
H1 | C01 | H2 | 109.5° | 109.6° |
H3 | C02 | H4 | 109.5° | 109.5° |
H6 | C08 | H7 | 109.4° | 109.4° |
H8 | C11 | H9 | 109.5° | 109.6° |
H10 | C12 | H11 | 109.5° | 109.5° |
H15 | C23 | H16 | 109.5° | 115.5° |
H17 | C24 | H18 | 109.5° | 115.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N19 | C18 | C17 | C20 | 28.3° | 48.8° |
N19 | C18 | C17 | N16 | 152.0° | 131.0° |
C18 | C17 | C20 | N16 | 179.8° | 179.8° |
C18 | C17 | C20 | C21 | 179.5° | 180.0° |
C18 | C17 | N16 | N15 | 179.7° | 180.0° |
C18 | C17 | C20 | H12 | 0.5° | 0.3° |
C17 | C20 | C21 | H12 | 180.0° | 179.7° |
C20 | C17 | N16 | N15 | 0.0° | 0.3° |
C17 | C20 | C21 | C14 | 0.6° | 0.0° |
C17 | C20 | C21 | H13 | 179.4° | 180.0° |
N16 | C17 | C20 | C21 | 0.2° | 0.2° |
C17 | N16 | N15 | C14 | 0.2° | 0.0° |
N16 | C17 | C20 | H12 | 179.8° | 179.9° |
C20 | C21 | C14 | H13 | 180.0° | 180.0° |
C20 | C21 | C14 | N15 | 0.8° | 0.3° |
C20 | C21 | C14 | N13 | 179.2° | 180.0° |
N16 | N15 | C14 | C21 | 0.6° | 0.3° |
N16 | N15 | C14 | N13 | 179.1° | 180.0° |
C21 | C14 | N15 | N13 | 178.5° | 179.7° |
C21 | C14 | N13 | C02 | 20.9° | 180.0° |
C21 | C14 | N13 | C12 | 180.0° | 55.7° |
C14 | C21 | C20 | H12 | 179.4° | 179.6° |
N15 | C14 | N13 | C02 | 160.6° | 0.3° |
N15 | C14 | N13 | C12 | 1.5° | 124.6° |
N15 | C14 | C21 | H13 | 179.2° | 179.7° |
C14 | N13 | C02 | C12 | 161.0° | 124.2° |
C14 | N13 | C02 | C01 | 147.2° | 172.7° |
C14 | N13 | C12 | C11 | 144.1° | 172.7° |
C14 | N13 | C02 | H3 | 27.1° | 67.3° |
C14 | N13 | C02 | H4 | 92.6° | 52.8° |
C14 | N13 | C12 | H10 | 95.8° | 52.8° |
C14 | N13 | C12 | H11 | 24.0° | 67.3° |
N13 | C14 | C21 | H13 | 0.8° | 0.0° |
N13 | C02 | C01 | H3 | 120.1° | 120.0° |
N13 | C02 | C01 | H4 | 120.1° | 119.9° |
C02 | N13 | C12 | C11 | 54.8° | 63.1° |
N13 | C02 | C01 | N10 | 48.7° | 53.9° |
N13 | C02 | C01 | H1 | 71.9° | 65.9° |
N13 | C02 | C01 | H2 | 169.2° | 173.7° |
N13 | C02 | H3 | H4 | 119.6° | 120.0° |
C02 | N13 | C12 | H10 | 65.3° | 176.9° |
C02 | N13 | C12 | H11 | 174.9° | 56.9° |
C12 | N13 | C02 | C01 | 51.8° | 63.1° |
N13 | C12 | C11 | H10 | 120.1° | 120.0° |
N13 | C12 | C11 | H11 | 120.1° | 120.0° |
N13 | C12 | C11 | N10 | 53.7° | 53.8° |
C12 | N13 | C02 | H3 | 171.9° | 56.9° |
C12 | N13 | C02 | H4 | 68.4° | 176.9° |
N13 | C12 | C11 | H8 | 173.9° | 173.5° |
N13 | C12 | C11 | H9 | 66.5° | 66.0° |
N13 | C12 | H10 | H11 | 119.6° | 120.1° |
C02 | C01 | N10 | H1 | 120.5° | 119.7° |
C02 | C01 | N10 | H2 | 120.5° | 119.8° |
C02 | C01 | N10 | C11 | 52.0° | 51.2° |
C02 | C01 | N10 | C09 | 127.1° | 128.8° |
C02 | C01 | H1 | H2 | 118.4° | 120.5° |
C01 | C02 | H3 | H4 | 119.6° | 120.1° |
C12 | C11 | N10 | C01 | 53.9° | 51.2° |
C12 | C11 | N10 | H8 | 120.2° | 119.8° |
C12 | C11 | N10 | H9 | 120.2° | 119.9° |
C12 | C11 | N10 | C09 | 125.1° | 128.8° |
C12 | C11 | H8 | H9 | 119.5° | 120.6° |
C11 | C12 | H10 | H11 | 119.6° | 120.1° |
C01 | N10 | C11 | C09 | 179.0° | 180.0° |
C01 | N10 | C09 | C08 | 0.3° | 180.0° |
C01 | N10 | C09 | O24 | 180.0° | 0.0° |
N10 | C01 | H1 | H2 | 118.4° | 120.4° |
N10 | C01 | C02 | H3 | 168.8° | 66.1° |
N10 | C01 | C02 | H4 | 71.5° | 173.8° |
C01 | N10 | C11 | H8 | 174.1° | 171.0° |
C01 | N10 | C11 | H9 | 66.2° | 68.7° |
C11 | N10 | C09 | C08 | 179.4° | 0.0° |
C11 | N10 | C09 | O24 | 1.0° | 180.0° |
C11 | N10 | C01 | H1 | 68.6° | 68.5° |
C11 | N10 | C01 | H2 | 172.5° | 171.1° |
N10 | C11 | H8 | H9 | 119.5° | 120.3° |
N10 | C11 | C12 | H10 | 66.4° | 173.8° |
N10 | C11 | C12 | H11 | 173.8° | 66.1° |
N10 | C09 | C08 | O24 | 179.6° | 180.0° |
N10 | C09 | C08 | C07 | 158.6° | 180.0° |
C09 | N10 | C01 | H1 | 112.4° | 111.5° |
C09 | N10 | C01 | H2 | 6.6° | 8.9° |
N10 | C09 | C08 | H6 | 38.3° | 60.0° |
N10 | C09 | C08 | H7 | 81.1° | 60.0° |
C09 | N10 | C11 | H8 | 5.0° | 9.0° |
C09 | N10 | C11 | H9 | 114.7° | 111.3° |
C09 | C08 | C07 | H6 | 120.3° | 120.0° |
C09 | C08 | C07 | H7 | 120.3° | 120.0° |
C09 | C08 | C07 | C25 | 76.7° | 90.0° |
C09 | C08 | C07 | C06 | 103.0° | 90.0° |
C09 | C08 | H6 | H7 | 119.1° | 120.0° |
O24 | C09 | C08 | C07 | 21.1° | 0.0° |
O24 | C09 | C08 | H6 | 141.4° | 120.0° |
O24 | C09 | C08 | H7 | 99.2° | 120.1° |
C08 | C07 | C25 | C06 | 179.6° | 180.0° |
C08 | C07 | C25 | C26 | 180.0° | 179.7° |
C08 | C07 | C06 | C05 | 179.9° | 180.0° |
C08 | C07 | C06 | H5 | 0.1° | 0.0° |
C07 | C08 | H6 | H7 | 119.1° | 120.0° |
C08 | C07 | C25 | H19 | 0.0° | 0.0° |
C07 | C25 | C26 | H19 | 180.0° | 179.7° |
C07 | C25 | C26 | C04 | 0.2° | 0.6° |
C25 | C07 | C06 | C05 | 0.5° | 0.0° |
C25 | C07 | C06 | H5 | 179.5° | 180.0° |
C25 | C07 | C08 | H6 | 43.7° | 30.0° |
C25 | C07 | C08 | H7 | 163.0° | 150.0° |
C07 | C25 | C26 | H20 | 179.8° | 180.0° |
C26 | C25 | C07 | C06 | 0.4° | 0.3° |
C25 | C26 | C04 | H20 | 180.0° | 179.4° |
C25 | C26 | C04 | C05 | 0.1° | 0.6° |
C25 | C26 | C04 | C22 | 179.9° | 179.7° |
C07 | C06 | C05 | H5 | 180.0° | 180.0° |
C07 | C06 | C05 | C04 | 0.4° | 0.0° |
C07 | C06 | C05 | F16 | 180.0° | 179.9° |
C06 | C07 | C08 | H6 | 136.7° | 150.0° |
C06 | C07 | C08 | H7 | 17.3° | 30.0° |
C06 | C07 | C25 | H19 | 179.6° | 180.0° |
C26 | C04 | C05 | C06 | 0.3° | 0.3° |
C26 | C04 | C05 | C22 | 180.0° | 179.7° |
C26 | C04 | C05 | F16 | 179.8° | 179.7° |
C26 | C04 | C22 | C24 | 46.5° | 60.3° |
C26 | C04 | C22 | C23 | 25.2° | 8.3° |
C26 | C04 | C22 | H14 | 169.2° | 154.1° |
C04 | C26 | C25 | H19 | 179.8° | 179.7° |
C06 | C05 | C04 | F16 | 179.5° | 180.0° |
C06 | C05 | C04 | C22 | 179.8° | 180.0° |
C05 | C04 | C22 | C24 | 133.5° | 120.0° |
C05 | C04 | C22 | C23 | 154.8° | 171.4° |
C04 | C05 | C06 | H5 | 179.6° | 180.0° |
C05 | C04 | C22 | H14 | 10.8° | 25.6° |
C05 | C04 | C26 | H20 | 179.9° | 180.0° |
C22 | C04 | C05 | F16 | 0.2° | 0.0° |
C04 | C22 | C24 | C23 | 110.5° | 107.5° |
C04 | C22 | C24 | H14 | 144.3° | 145.0° |
C04 | C22 | C23 | H14 | 143.9° | 145.1° |
C04 | C22 | C23 | H15 | 139.6° | 145.0° |
C04 | C22 | C23 | H16 | 1.5° | 0.0° |
C04 | C22 | C24 | H17 | 1.0° | 0.0° |
C04 | C22 | C24 | H18 | 140.0° | 145.0° |
C22 | C04 | C26 | H20 | 0.1° | 0.3° |
F16 | C05 | C06 | H5 | 0.0° | 0.1° |
C24 | C22 | C23 | H14 | 105.2° | 107.5° |
C22 | C24 | C23 | H17 | 109.5° | 107.5° |
C22 | C24 | C23 | H18 | 109.5° | 107.5° |
C24 | C22 | C23 | H15 | 109.5° | 107.5° |
C24 | C22 | C23 | H16 | 109.5° | 107.5° |
C22 | C24 | H17 | H18 | 144.7° | 145.7° |
C22 | C23 | H15 | H16 | 144.7° | 145.6° |
C24 | C23 | H15 | H16 | 144.7° | 145.7° |
C23 | C24 | H17 | H18 | 144.7° | 145.6° |
H1 | C01 | C02 | H3 | 48.3° | 174.1° |
H1 | C01 | C02 | H4 | 168.0° | 54.0° |
H2 | C01 | C02 | H3 | 70.7° | 53.7° |
H2 | C01 | C02 | H4 | 49.0° | 66.4° |
H8 | C11 | C12 | H10 | 53.7° | 66.5° |
H8 | C11 | C12 | H11 | 66.0° | 53.5° |
H9 | C11 | C12 | H10 | 173.4° | 54.0° |
H9 | C11 | C12 | H11 | 53.7° | 174.1° |
H12 | C20 | C21 | H13 | 0.6° | 0.3° |
H14 | C22 | C23 | H15 | 4.3° | 0.0° |
H14 | C22 | C23 | H16 | 145.3° | 145.0° |
H14 | C22 | C24 | H17 | 145.3° | 145.0° |
H14 | C22 | C24 | H18 | 4.3° | 0.0° |
H15 | C23 | C24 | H17 | 141.0° | 145.0° |
H15 | C23 | C24 | H18 | 0.0° | 0.0° |
H16 | C23 | C24 | H17 | 0.0° | 0.1° |
H16 | C23 | C24 | H18 | 141.0° | 145.1° |
H19 | C25 | C26 | H20 | 0.2° | 0.3° |