N2T
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.38Å | 1.43Å | Aromatic |
C1 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
C1 | F41 | sing | 1.35Å | 1.30Å | |
C2 | C3 | doub | 1.40Å | 1.45Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
C3 | C10 | sing | 1.48Å | 1.48Å | |
C4 | C5 | doub | 1.38Å | 1.45Å | Aromatic |
C4 | F40 | sing | 1.35Å | 1.32Å | |
C5 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C10 | C11 | sing | 1.51Å | 1.50Å | |
C10 | C14 | doub | 1.32Å | 1.47Å | |
C11 | N12 | sing | 1.47Å | 1.49Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
N12 | C13 | sing | 1.47Å | 1.45Å | |
N12 | C8 | sing | 1.35Å | 1.35Å | |
C13 | C14 | sing | 1.51Å | 1.50Å | |
C13 | C17 | sing | 1.51Å | 1.49Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C17 | C19 | sing | 1.38Å | 1.46Å | Aromatic |
C17 | C23 | doub | 1.38Å | 1.46Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.45Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C20 | C21 | sing | 1.38Å | 1.46Å | Aromatic |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C21 | C22 | doub | 1.38Å | 1.46Å | Aromatic |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C22 | C23 | sing | 1.38Å | 1.46Å | Aromatic |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C8 | N1 | sing | 1.35Å | 1.37Å | |
C8 | O2 | doub | 1.22Å | 1.23Å | |
N1 | C35 | sing | 1.46Å | 1.44Å | |
N1 | C26 | sing | 1.47Å | 1.46Å | |
C35 | C15 | sing | 1.53Å | 1.53Å | |
C35 | C12 | sing | 1.53Å | 1.52Å | |
C35 | H35 | sing | 1.09Å | 1.10Å | |
C15 | C9 | sing | 1.53Å | 1.53Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C26 | H261 | sing | 1.09Å | 1.10Å | |
C26 | H262 | sing | 1.09Å | 1.10Å | |
C26 | H263 | sing | 1.09Å | 1.10Å | |
C12 | C16 | sing | 1.53Å | 1.53Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C9 | N2 | sing | 1.47Å | 1.50Å | |
C9 | H91 | sing | 1.09Å | 1.10Å | |
C9 | H92 | sing | 1.09Å | 1.10Å | |
C16 | N2 | sing | 1.47Å | 1.48Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
N2 | HN2 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 124.6° | 120.2° |
C2 | C1 | F41 | 118.2° | 119.9° |
C1 | C2 | C3 | 117.0° | 119.9° |
C1 | C2 | H2 | 121.5° | 120.1° |
C6 | C1 | F41 | 117.2° | 120.0° |
C1 | C6 | C5 | 119.0° | 120.3° |
C1 | C6 | H6 | 120.5° | 119.8° |
C3 | C2 | H2 | 121.5° | 120.0° |
C2 | C3 | C4 | 118.3° | 119.7° |
C2 | C3 | C10 | 119.4° | 120.2° |
C4 | C3 | C10 | 122.4° | 120.2° |
C3 | C4 | C5 | 124.5° | 119.9° |
C3 | C4 | F40 | 113.7° | 120.0° |
C3 | C10 | C11 | 121.8° | 125.1° |
C3 | C10 | C14 | 130.0° | 125.1° |
C5 | C4 | F40 | 121.7° | 120.0° |
C4 | C5 | C6 | 116.6° | 120.1° |
C4 | C5 | H5 | 121.7° | 120.0° |
C6 | C5 | H5 | 121.7° | 119.9° |
C5 | C6 | H6 | 120.5° | 119.9° |
C11 | C10 | C14 | 108.1° | 109.8° |
C10 | C11 | N12 | 103.9° | 107.2° |
C10 | C11 | H111 | 112.5° | 109.9° |
C10 | C11 | H112 | 111.4° | 109.8° |
C10 | C14 | C13 | 107.6° | 109.8° |
C10 | C14 | H14 | 126.1° | 125.1° |
N12 | C11 | H111 | 112.6° | 109.9° |
N12 | C11 | H112 | 111.3° | 109.9° |
C11 | N12 | C13 | 112.2° | 105.8° |
C11 | N12 | C8 | 119.4° | 127.1° |
H111 | C11 | H112 | 105.3° | 110.0° |
C13 | N12 | C8 | 127.3° | 127.1° |
N12 | C13 | C14 | 105.0° | 107.3° |
N12 | C13 | C17 | 128.0° | 110.3° |
N12 | C13 | H13 | 112.6° | 109.6° |
N12 | C8 | N1 | 113.2° | 120.0° |
N12 | C8 | O2 | 121.2° | 120.0° |
C14 | C13 | C17 | 124.9° | 109.9° |
C14 | C13 | H13 | 121.3° | 109.9° |
C13 | C14 | H14 | 126.2° | 125.1° |
C17 | C13 | H13 | 54.5° | 109.9° |
C13 | C17 | C19 | 120.6° | 120.0° |
C13 | C17 | C23 | 118.4° | 120.0° |
C19 | C17 | C23 | 121.0° | 120.0° |
C17 | C19 | C20 | 120.2° | 120.0° |
C17 | C19 | H19 | 119.9° | 119.9° |
C17 | C23 | C22 | 119.9° | 120.0° |
C17 | C23 | H23 | 120.1° | 120.0° |
C20 | C19 | H19 | 119.9° | 120.0° |
C19 | C20 | C21 | 118.0° | 120.0° |
C19 | C20 | H20 | 121.0° | 120.0° |
C21 | C20 | H20 | 121.0° | 120.0° |
C20 | C21 | C22 | 123.0° | 120.0° |
C20 | C21 | H21 | 118.5° | 120.0° |
C22 | C21 | H21 | 118.5° | 120.0° |
C21 | C22 | C23 | 117.9° | 120.0° |
C21 | C22 | H22 | 121.1° | 120.0° |
C23 | C22 | H22 | 121.1° | 120.0° |
C22 | C23 | H23 | 120.0° | 120.0° |
N1 | C8 | O2 | 125.6° | 120.1° |
C8 | N1 | C35 | 127.1° | 120.0° |
C8 | N1 | C26 | 121.0° | 120.0° |
C35 | N1 | C26 | 111.8° | 120.1° |
N1 | C35 | C15 | 113.3° | 109.5° |
N1 | C35 | C12 | 112.7° | 109.5° |
N1 | C35 | H35 | 103.5° | 109.6° |
N1 | C26 | H261 | 109.5° | 109.5° |
N1 | C26 | H262 | 109.5° | 109.5° |
N1 | C26 | H263 | 109.5° | 109.4° |
C15 | C35 | C12 | 106.3° | 108.9° |
C15 | C35 | H35 | 110.2° | 109.6° |
C35 | C15 | C9 | 112.9° | 109.2° |
C35 | C15 | H151 | 107.6° | 109.5° |
C35 | C15 | H152 | 108.3° | 109.6° |
C12 | C35 | H35 | 110.9° | 109.6° |
C35 | C12 | C16 | 113.0° | 109.2° |
C35 | C12 | H121 | 107.5° | 109.6° |
C35 | C12 | H122 | 108.3° | 109.5° |
C9 | C15 | H151 | 107.5° | 109.5° |
C9 | C15 | H152 | 108.3° | 109.5° |
C15 | C9 | N2 | 108.9° | 109.7° |
C15 | C9 | H91 | 109.8° | 109.5° |
C15 | C9 | H92 | 109.7° | 109.5° |
H151 | C15 | H152 | 112.2° | 109.5° |
H261 | C26 | H262 | 109.5° | 109.5° |
H261 | C26 | H263 | 109.5° | 109.4° |
H262 | C26 | H263 | 109.5° | 109.5° |
C16 | C12 | H121 | 107.5° | 109.5° |
C16 | C12 | H122 | 108.3° | 109.5° |
C12 | C16 | N2 | 108.2° | 109.8° |
C12 | C16 | H161 | 110.2° | 109.4° |
C12 | C16 | H162 | 109.9° | 109.5° |
H121 | C12 | H122 | 112.2° | 109.6° |
N2 | C9 | H91 | 109.8° | 109.4° |
N2 | C9 | H92 | 109.7° | 109.4° |
C9 | N2 | C16 | 114.0° | 107.3° |
C9 | N2 | HN2 | 108.0° | 106.7° |
H91 | C9 | H92 | 109.0° | 109.4° |
N2 | C16 | H161 | 110.2° | 109.4° |
N2 | C16 | H162 | 109.9° | 109.4° |
C16 | N2 | HN2 | 108.0° | 106.7° |
H161 | C16 | H162 | 108.5° | 109.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | F41 | 179.3° | 180.0° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 1.6° | 0.3° |
C1 | C2 | C3 | C10 | 176.6° | 179.9° |
C2 | C1 | C6 | C5 | 3.1° | 0.0° |
C2 | C1 | C6 | H6 | 176.9° | 180.0° |
C6 | C1 | C2 | C3 | 1.2° | 0.0° |
C6 | C1 | C2 | H2 | 178.8° | 180.0° |
C1 | C6 | C5 | C4 | 1.9° | 0.2° |
C1 | C6 | C5 | H6 | 180.0° | 180.0° |
C1 | C6 | C5 | H5 | 178.1° | 180.0° |
F41 | C1 | C2 | C3 | 179.4° | 180.0° |
F41 | C1 | C2 | H2 | 0.5° | 0.0° |
F41 | C1 | C6 | C5 | 177.6° | 180.0° |
F41 | C1 | C6 | H6 | 2.4° | 0.0° |
C2 | C3 | C4 | C10 | 178.1° | 179.7° |
C2 | C3 | C4 | C5 | 2.8° | 0.5° |
C2 | C3 | C4 | F40 | 178.3° | 180.0° |
C2 | C3 | C10 | C11 | 1.5° | 105.0° |
C2 | C3 | C10 | C14 | 174.4° | 75.0° |
H2 | C2 | C3 | C4 | 178.3° | 179.7° |
H2 | C2 | C3 | C10 | 3.5° | 0.1° |
C3 | C4 | C5 | F40 | 178.8° | 179.5° |
C3 | C4 | C5 | C6 | 0.9° | 0.5° |
C3 | C4 | C5 | H5 | 179.1° | 179.7° |
C4 | C3 | C10 | C11 | 176.6° | 74.7° |
C4 | C3 | C10 | C14 | 7.5° | 105.3° |
C10 | C3 | C4 | C5 | 175.4° | 179.8° |
C10 | C3 | C4 | F40 | 3.5° | 0.3° |
C3 | C10 | C11 | C14 | 176.7° | 180.0° |
C3 | C10 | C11 | N12 | 164.4° | 180.0° |
C3 | C10 | C11 | H111 | 73.6° | 60.6° |
C3 | C10 | C11 | H112 | 44.4° | 60.6° |
C3 | C10 | C14 | C13 | 158.2° | 179.8° |
C3 | C10 | C14 | H14 | 21.8° | 0.1° |
C4 | C5 | C6 | H5 | 180.0° | 179.8° |
C4 | C5 | C6 | H6 | 178.1° | 179.8° |
F40 | C4 | C5 | C6 | 179.7° | 180.0° |
F40 | C4 | C5 | H5 | 0.3° | 0.2° |
H5 | C5 | C6 | H6 | 1.9° | 0.0° |
C10 | C11 | N12 | H111 | 122.1° | 119.4° |
C10 | C11 | N12 | H112 | 120.0° | 119.3° |
C10 | C11 | H111 | H112 | 121.5° | 121.1° |
C10 | C11 | N12 | C13 | 2.0° | 0.2° |
C10 | C11 | N12 | C8 | 170.8° | 179.9° |
C11 | C10 | C14 | C13 | 18.2° | 0.3° |
C11 | C10 | C14 | H14 | 161.8° | 180.0° |
C14 | C10 | C11 | N12 | 12.4° | 0.0° |
C14 | C10 | C11 | H111 | 109.7° | 119.4° |
C14 | C10 | C11 | H112 | 132.3° | 119.4° |
C10 | C14 | C13 | N12 | 16.5° | 0.4° |
C10 | C14 | C13 | H14 | 180.0° | 179.7° |
C10 | C14 | C13 | C17 | 148.3° | 119.6° |
C10 | C14 | C13 | H13 | 145.5° | 119.4° |
N12 | C11 | H111 | H112 | 121.5° | 121.1° |
C11 | N12 | C13 | C8 | 167.7° | 179.7° |
C11 | N12 | C13 | C14 | 8.8° | 0.4° |
C11 | N12 | C13 | C17 | 155.3° | 119.3° |
C11 | N12 | C13 | H13 | 142.9° | 119.6° |
C11 | N12 | C8 | N1 | 58.0° | 19.3° |
C11 | N12 | C8 | O2 | 121.0° | 160.7° |
H111 | C11 | N12 | C13 | 120.1° | 119.6° |
H111 | C11 | N12 | C8 | 48.7° | 60.6° |
H112 | C11 | N12 | C13 | 122.0° | 119.1° |
H112 | C11 | N12 | C8 | 69.3° | 60.6° |
N12 | C13 | C14 | C17 | 164.8° | 120.0° |
N12 | C13 | C14 | H13 | 129.1° | 119.0° |
N12 | C13 | C17 | H13 | 92.4° | 120.9° |
N12 | C13 | C14 | H14 | 163.6° | 179.9° |
N12 | C13 | C17 | C19 | 98.6° | 39.8° |
N12 | C13 | C17 | C23 | 84.0° | 140.5° |
C13 | N12 | C8 | N1 | 135.0° | 161.0° |
C13 | N12 | C8 | O2 | 46.0° | 19.0° |
C8 | N12 | C13 | C14 | 158.8° | 179.9° |
C8 | N12 | C13 | C17 | 37.0° | 60.4° |
C8 | N12 | C13 | H13 | 24.8° | 60.7° |
N12 | C8 | N1 | O2 | 178.9° | 180.0° |
N12 | C8 | N1 | C35 | 152.8° | 152.8° |
N12 | C8 | N1 | C26 | 26.1° | 27.1° |
C14 | C13 | C17 | H13 | 106.3° | 121.0° |
C14 | C13 | C17 | C19 | 100.2° | 78.3° |
C14 | C13 | C17 | C23 | 77.3° | 101.4° |
C17 | C13 | C14 | H14 | 31.6° | 60.1° |
C13 | C17 | C19 | C23 | 177.4° | 179.7° |
C13 | C17 | C19 | C20 | 176.8° | 179.8° |
C13 | C17 | C19 | H19 | 3.2° | 0.2° |
C13 | C17 | C23 | C22 | 176.0° | 180.0° |
C13 | C17 | C23 | H23 | 4.0° | 0.1° |
H13 | C13 | C14 | H14 | 34.5° | 60.9° |
H13 | C13 | C17 | C19 | 6.2° | 160.7° |
H13 | C13 | C17 | C23 | 176.4° | 19.6° |
C17 | C19 | C20 | H19 | 180.0° | 179.6° |
C17 | C19 | C20 | C21 | 0.2° | 0.5° |
C17 | C19 | C20 | H20 | 179.8° | 179.8° |
C19 | C17 | C23 | C22 | 1.5° | 0.3° |
C19 | C17 | C23 | H23 | 178.5° | 179.8° |
C23 | C17 | C19 | C20 | 0.5° | 0.5° |
C23 | C17 | C19 | H19 | 179.5° | 179.9° |
C17 | C23 | C22 | C21 | 2.0° | 0.1° |
C17 | C23 | C22 | H23 | 180.0° | 179.9° |
C17 | C23 | C22 | H22 | 178.0° | 180.0° |
C19 | C20 | C21 | H20 | 180.0° | 179.8° |
C19 | C20 | C21 | C22 | 0.8° | 0.2° |
C19 | C20 | C21 | H21 | 179.2° | 179.8° |
H19 | C19 | C20 | C21 | 179.8° | 180.0° |
H19 | C19 | C20 | H20 | 0.2° | 0.2° |
C20 | C21 | C22 | H21 | 180.0° | 179.9° |
C20 | C21 | C22 | C23 | 1.7° | 0.0° |
C20 | C21 | C22 | H22 | 178.3° | 180.0° |
H20 | C20 | C21 | C22 | 179.2° | 180.0° |
H20 | C20 | C21 | H21 | 0.8° | 0.1° |
C21 | C22 | C23 | H22 | 180.0° | 179.9° |
C21 | C22 | C23 | H23 | 178.0° | 180.0° |
H21 | C21 | C22 | C23 | 178.3° | 180.0° |
H21 | C21 | C22 | H22 | 1.7° | 0.1° |
H22 | C22 | C23 | H23 | 2.0° | 0.0° |
C8 | N1 | C35 | C26 | 179.0° | 179.9° |
C8 | N1 | C35 | C15 | 56.3° | 120.1° |
C8 | N1 | C35 | C12 | 64.4° | 120.5° |
C8 | N1 | C35 | H35 | 175.7° | 0.2° |
C8 | N1 | C26 | H261 | 34.5° | 6.2° |
C8 | N1 | C26 | H262 | 154.5° | 113.9° |
C8 | N1 | C26 | H263 | 85.5° | 126.1° |
O2 | C8 | N1 | C35 | 26.1° | 27.2° |
O2 | C8 | N1 | C26 | 155.0° | 152.9° |
N1 | C35 | C15 | C12 | 124.3° | 119.8° |
N1 | C35 | C15 | H35 | 115.5° | 120.3° |
N1 | C35 | C12 | H35 | 115.5° | 120.3° |
N1 | C35 | C15 | C9 | 178.6° | 175.4° |
N1 | C35 | C15 | H151 | 60.1° | 64.7° |
N1 | C35 | C15 | H152 | 61.4° | 55.5° |
C35 | N1 | C26 | H261 | 146.4° | 173.9° |
C35 | N1 | C26 | H262 | 26.5° | 66.0° |
C35 | N1 | C26 | H263 | 93.6° | 54.0° |
N1 | C35 | C12 | C16 | 177.0° | 175.4° |
N1 | C35 | C12 | H121 | 64.4° | 55.5° |
N1 | C35 | C12 | H122 | 57.1° | 64.7° |
C26 | N1 | C35 | C15 | 124.7° | 60.0° |
C26 | N1 | C35 | C12 | 114.5° | 59.4° |
C26 | N1 | C35 | H35 | 5.3° | 179.7° |
N1 | C26 | H261 | H262 | 120.0° | 120.1° |
N1 | C26 | H261 | H263 | 120.0° | 119.9° |
N1 | C26 | H262 | H263 | 120.0° | 120.0° |
C15 | C35 | C12 | H35 | 119.8° | 119.9° |
C35 | C15 | C9 | H151 | 118.5° | 119.9° |
C35 | C15 | C9 | H152 | 120.0° | 120.0° |
C35 | C15 | H151 | H152 | 119.1° | 120.2° |
C15 | C35 | C12 | C16 | 58.3° | 55.6° |
C15 | C35 | C12 | H121 | 60.2° | 64.3° |
C15 | C35 | C12 | H122 | 178.2° | 175.5° |
C35 | C15 | C9 | N2 | 56.4° | 61.5° |
C35 | C15 | C9 | H91 | 63.8° | 58.6° |
C35 | C15 | C9 | H92 | 176.4° | 178.5° |
C12 | C35 | C15 | C9 | 57.1° | 55.7° |
C12 | C35 | C15 | H151 | 175.6° | 175.5° |
C12 | C35 | C15 | H152 | 62.9° | 64.3° |
C35 | C12 | C16 | H121 | 118.5° | 119.9° |
C35 | C12 | C16 | H122 | 120.0° | 120.0° |
C35 | C12 | H121 | H122 | 119.0° | 120.2° |
C35 | C12 | C16 | N2 | 58.7° | 61.4° |
C35 | C12 | C16 | H161 | 179.2° | 58.7° |
C35 | C12 | C16 | H162 | 61.3° | 178.5° |
H35 | C35 | C15 | C9 | 63.1° | 64.3° |
H35 | C35 | C15 | H151 | 55.4° | 55.6° |
H35 | C35 | C15 | H152 | 176.9° | 175.7° |
H35 | C35 | C12 | C16 | 61.5° | 64.3° |
H35 | C35 | C12 | H121 | 180.0° | 175.8° |
H35 | C35 | C12 | H122 | 58.4° | 55.6° |
C9 | C15 | H151 | H152 | 119.0° | 120.1° |
C15 | C9 | N2 | H91 | 120.2° | 120.1° |
C15 | C9 | N2 | H92 | 120.0° | 120.1° |
C15 | C9 | H91 | H92 | 120.2° | 119.9° |
C15 | C9 | N2 | C16 | 56.4° | 65.6° |
C15 | C9 | N2 | HN2 | 63.6° | 179.7° |
H151 | C15 | C9 | N2 | 174.9° | 178.7° |
H151 | C15 | C9 | H91 | 54.7° | 61.2° |
H151 | C15 | C9 | H92 | 65.1° | 58.6° |
H152 | C15 | C9 | N2 | 63.6° | 58.5° |
H152 | C15 | C9 | H91 | 176.2° | 178.6° |
H152 | C15 | C9 | H92 | 56.4° | 61.5° |
H261 | C26 | H262 | H263 | 120.0° | 120.0° |
C16 | C12 | H121 | H122 | 119.0° | 120.1° |
C12 | C16 | N2 | C9 | 57.1° | 65.6° |
C12 | C16 | N2 | H161 | 120.5° | 120.1° |
C12 | C16 | N2 | H162 | 120.0° | 120.1° |
C12 | C16 | H161 | H162 | 120.3° | 119.9° |
C12 | C16 | N2 | HN2 | 62.9° | 179.7° |
H121 | C12 | C16 | N2 | 59.8° | 58.5° |
H121 | C12 | C16 | H161 | 60.7° | 178.7° |
H121 | C12 | C16 | H162 | 179.8° | 61.6° |
H122 | C12 | C16 | N2 | 178.7° | 178.7° |
H122 | C12 | C16 | H161 | 60.8° | 61.2° |
H122 | C12 | C16 | H162 | 58.7° | 58.6° |
N2 | C9 | H91 | H92 | 120.2° | 119.8° |
C9 | N2 | C16 | HN2 | 120.0° | 114.1° |
C9 | N2 | C16 | H161 | 177.5° | 54.5° |
C9 | N2 | C16 | H162 | 63.0° | 174.2° |
H91 | C9 | N2 | C16 | 63.8° | 54.5° |
H91 | C9 | N2 | HN2 | 176.2° | 59.6° |
H92 | C9 | N2 | C16 | 176.4° | 174.2° |
H92 | C9 | N2 | HN2 | 56.4° | 60.2° |
N2 | C16 | H161 | H162 | 120.4° | 119.8° |
H161 | C16 | N2 | HN2 | 57.5° | 59.6° |
H162 | C16 | N2 | HN2 | 177.0° | 60.1° |