NN3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | C7 | sing | 1.53Å | 1.52Å | |
C4 | C3 | sing | 1.53Å | 1.52Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | H51 | sing | 1.09Å | 1.10Å | |
C5 | H52 | sing | 1.09Å | 1.10Å | |
C6 | C1 | sing | 1.53Å | 1.51Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.37Å | 1.39Å | Aromatic |
C11 | N14 | sing | 1.40Å | 1.38Å | |
C7 | H71 | sing | 1.09Å | 1.10Å | |
C7 | H72 | sing | 1.09Å | 1.10Å | |
C7 | H73 | sing | 1.09Å | 1.10Å | |
C8 | O27 | doub | 1.21Å | 1.23Å | |
C8 | C1 | sing | 1.51Å | 1.50Å | |
C8 | N14 | sing | 1.35Å | 1.32Å | |
C10 | C15 | sing | 1.41Å | 1.48Å | |
C10 | S9 | sing | 1.79Å | 1.71Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C13 | S9 | sing | 1.78Å | 1.75Å | Aromatic |
C13 | C16 | sing | 1.48Å | 1.49Å | Aromatic |
C3 | C2 | sing | 1.53Å | 1.52Å | |
C3 | H31 | sing | 1.09Å | 1.10Å | |
C3 | H32 | sing | 1.09Å | 1.10Å | |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H21A | sing | 1.09Å | 1.10Å | |
C2 | H22A | sing | 1.09Å | 1.10Å | |
N14 | C22 | sing | 1.47Å | 1.48Å | |
C22 | C24 | sing | 1.53Å | 1.52Å | |
C22 | C23 | sing | 1.53Å | 1.53Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C24 | H242 | sing | 1.09Å | 1.10Å | |
C24 | H243 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C23 | H232 | sing | 1.09Å | 1.10Å | |
C23 | H233 | sing | 1.09Å | 1.10Å | |
C15 | O26 | doub | 1.22Å | 1.25Å | |
C15 | O25 | sing | 1.35Å | 1.23Å | |
O25 | HO25 | sing | 0.97Å | 0.95Å | |
C16 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C5 | C4 | C7 | 112.0° | 109.4° |
C5 | C4 | C3 | 110.0° | 109.5° |
C5 | C4 | H4 | 107.9° | 109.5° |
C4 | C5 | C6 | 111.5° | 109.4° |
C4 | C5 | H51 | 108.3° | 109.4° |
C4 | C5 | H52 | 108.8° | 109.5° |
C7 | C4 | C3 | 111.0° | 109.5° |
C7 | C4 | H4 | 106.9° | 109.5° |
C4 | C7 | H71 | 109.5° | 109.5° |
C4 | C7 | H72 | 109.5° | 109.4° |
C4 | C7 | H73 | 109.5° | 109.5° |
C3 | C4 | H4 | 109.0° | 109.5° |
C4 | C3 | C2 | 109.7° | 109.4° |
C4 | C3 | H31 | 109.3° | 109.4° |
C4 | C3 | H32 | 109.4° | 109.5° |
C6 | C5 | H51 | 108.3° | 109.4° |
C6 | C5 | H52 | 108.8° | 109.5° |
C5 | C6 | C1 | 108.1° | 109.5° |
C5 | C6 | H61 | 110.2° | 109.5° |
C5 | C6 | H62 | 109.9° | 109.5° |
H51 | C5 | H52 | 111.1° | 109.5° |
C1 | C6 | H61 | 110.2° | 109.5° |
C1 | C6 | H62 | 109.9° | 109.4° |
C6 | C1 | C8 | 111.9° | 109.5° |
C6 | C1 | C2 | 110.4° | 109.5° |
C6 | C1 | H1 | 106.2° | 109.5° |
H61 | C6 | H62 | 108.4° | 109.5° |
C10 | C11 | C12 | 115.1° | 118.3° |
C10 | C11 | N14 | 123.7° | 120.9° |
C11 | C10 | C15 | 131.6° | 128.9° |
C11 | C10 | S9 | 111.5° | 102.2° |
C12 | C11 | N14 | 121.1° | 120.8° |
C11 | C12 | C13 | 109.6° | 118.8° |
C11 | C12 | H12 | 125.2° | 120.6° |
C11 | N14 | C8 | 122.4° | 120.0° |
C11 | N14 | C22 | 121.2° | 120.0° |
H71 | C7 | H72 | 109.5° | 109.5° |
H71 | C7 | H73 | 109.5° | 109.5° |
H72 | C7 | H73 | 109.5° | 109.5° |
O27 | C8 | C1 | 120.6° | 120.0° |
O27 | C8 | N14 | 121.8° | 120.0° |
C1 | C8 | N14 | 117.7° | 120.0° |
C8 | C1 | C2 | 106.1° | 109.4° |
C8 | C1 | H1 | 110.4° | 109.5° |
C8 | N14 | C22 | 116.4° | 120.0° |
C15 | C10 | S9 | 116.9° | 128.9° |
C10 | C15 | O26 | 119.2° | 120.0° |
C10 | C15 | O25 | 119.1° | 120.0° |
C10 | S9 | C13 | 90.2° | 98.3° |
C13 | C12 | H12 | 125.2° | 120.6° |
C12 | C13 | S9 | 113.5° | 102.4° |
C12 | C13 | C16 | 132.0° | 128.8° |
S9 | C13 | C16 | 114.5° | 128.8° |
C13 | C16 | C21 | 122.0° | 120.2° |
C13 | C16 | C17 | 118.1° | 120.1° |
C2 | C3 | H31 | 109.4° | 109.5° |
C2 | C3 | H32 | 109.4° | 109.4° |
C3 | C2 | C1 | 111.8° | 109.5° |
C3 | C2 | H21A | 108.2° | 109.4° |
C3 | C2 | H22A | 108.7° | 109.4° |
H31 | C3 | H32 | 109.7° | 109.5° |
C2 | C1 | H1 | 111.9° | 109.5° |
C1 | C2 | H21A | 108.2° | 109.5° |
C1 | C2 | H22A | 108.7° | 109.5° |
H21A | C2 | H22A | 111.3° | 109.5° |
N14 | C22 | C24 | 107.0° | 109.5° |
N14 | C22 | C23 | 115.2° | 109.5° |
N14 | C22 | H22 | 107.6° | 109.5° |
C24 | C22 | C23 | 110.4° | 109.4° |
C24 | C22 | H22 | 112.6° | 109.5° |
C22 | C24 | H241 | 109.5° | 109.5° |
C22 | C24 | H242 | 109.5° | 109.5° |
C22 | C24 | H243 | 109.5° | 109.5° |
C23 | C22 | H22 | 104.1° | 109.5° |
C22 | C23 | H231 | 109.5° | 109.5° |
C22 | C23 | H232 | 109.4° | 109.5° |
C22 | C23 | H233 | 109.5° | 109.5° |
H241 | C24 | H242 | 109.5° | 109.5° |
H241 | C24 | H243 | 109.5° | 109.5° |
H242 | C24 | H243 | 109.5° | 109.4° |
H231 | C23 | H232 | 109.5° | 109.5° |
H231 | C23 | H233 | 109.4° | 109.5° |
H232 | C23 | H233 | 109.4° | 109.4° |
O26 | C15 | O25 | 121.6° | 120.0° |
C15 | O25 | HO25 | 109.5° | 106.8° |
C21 | C16 | C17 | 119.9° | 119.7° |
C16 | C21 | C20 | 119.8° | 119.9° |
C16 | C21 | H21 | 120.1° | 120.1° |
C16 | C17 | C18 | 120.2° | 119.8° |
C16 | C17 | H17 | 119.9° | 120.1° |
C20 | C21 | H21 | 120.1° | 120.0° |
C21 | C20 | C19 | 119.7° | 120.1° |
C21 | C20 | H20 | 120.1° | 120.0° |
C19 | C20 | H20 | 120.1° | 119.9° |
C20 | C19 | C18 | 120.5° | 120.3° |
C20 | C19 | H19 | 119.8° | 119.8° |
C18 | C19 | H19 | 119.7° | 119.8° |
C19 | C18 | C17 | 119.9° | 120.1° |
C19 | C18 | H18 | 120.1° | 119.9° |
C17 | C18 | H18 | 120.1° | 120.0° |
C18 | C17 | H17 | 119.9° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C5 | C4 | C7 | C3 | 123.3° | 120.0° |
C5 | C4 | C7 | H4 | 118.0° | 120.0° |
C5 | C4 | C3 | H4 | 118.1° | 120.0° |
C4 | C5 | C6 | H51 | 119.1° | 119.9° |
C4 | C5 | C6 | H52 | 120.0° | 120.0° |
C4 | C5 | H51 | H52 | 119.5° | 120.1° |
C4 | C5 | C6 | C1 | 60.1° | 60.0° |
C4 | C5 | C6 | H61 | 179.4° | 60.0° |
C4 | C5 | C6 | H62 | 59.9° | 180.0° |
C5 | C4 | C7 | H71 | 0.1° | 60.0° |
C5 | C4 | C7 | H72 | 119.9° | 180.0° |
C5 | C4 | C7 | H73 | 120.1° | 60.0° |
C5 | C4 | C3 | C2 | 56.0° | 60.0° |
C5 | C4 | C3 | H31 | 175.9° | 180.0° |
C5 | C4 | C3 | H32 | 64.0° | 60.0° |
C7 | C4 | C3 | H4 | 117.4° | 120.0° |
C7 | C4 | C5 | C6 | 176.8° | 180.0° |
C7 | C4 | C5 | H51 | 64.1° | 60.1° |
C7 | C4 | C5 | H52 | 56.8° | 60.0° |
C4 | C7 | H71 | H72 | 120.0° | 119.9° |
C4 | C7 | H71 | H73 | 120.0° | 120.0° |
C4 | C7 | H72 | H73 | 120.0° | 120.0° |
C7 | C4 | C3 | C2 | 179.5° | 180.0° |
C7 | C4 | C3 | H31 | 59.6° | 60.0° |
C7 | C4 | C3 | H32 | 60.5° | 60.0° |
C3 | C4 | C5 | C6 | 59.3° | 60.0° |
C3 | C4 | C5 | H51 | 59.8° | 180.0° |
C3 | C4 | C5 | H52 | 179.3° | 60.0° |
C3 | C4 | C7 | H71 | 123.4° | 60.0° |
C3 | C4 | C7 | H72 | 3.4° | 60.0° |
C3 | C4 | C7 | H73 | 116.6° | 180.0° |
C4 | C3 | C2 | H31 | 119.9° | 120.0° |
C4 | C3 | C2 | H32 | 120.0° | 120.0° |
C4 | C3 | H31 | H32 | 119.9° | 120.0° |
C4 | C3 | C2 | C1 | 56.1° | 60.0° |
C4 | C3 | C2 | H21A | 62.9° | 180.0° |
C4 | C3 | C2 | H22A | 176.1° | 60.0° |
H4 | C4 | C5 | C6 | 59.5° | 60.0° |
H4 | C4 | C5 | H51 | 178.6° | 60.0° |
H4 | C4 | C5 | H52 | 60.5° | 179.9° |
H4 | C4 | C7 | H71 | 117.8° | 180.0° |
H4 | C4 | C7 | H72 | 122.2° | 60.0° |
H4 | C4 | C7 | H73 | 2.1° | 60.0° |
H4 | C4 | C3 | C2 | 62.1° | 60.0° |
H4 | C4 | C3 | H31 | 57.8° | 60.0° |
H4 | C4 | C3 | H32 | 177.9° | 180.0° |
C6 | C5 | H51 | H52 | 119.4° | 120.0° |
C5 | C6 | C1 | H61 | 120.5° | 120.1° |
C5 | C6 | C1 | H62 | 120.0° | 120.0° |
C5 | C6 | H61 | H62 | 120.4° | 120.0° |
C5 | C6 | C1 | C8 | 176.3° | 59.9° |
C5 | C6 | C1 | C2 | 58.4° | 60.0° |
C5 | C6 | C1 | H1 | 63.1° | 180.0° |
H51 | C5 | C6 | C1 | 59.0° | 180.0° |
H51 | C5 | C6 | H61 | 61.5° | 60.0° |
H51 | C5 | C6 | H62 | 179.0° | 60.1° |
H52 | C5 | C6 | C1 | 179.9° | 60.0° |
H52 | C5 | C6 | H61 | 59.4° | 180.0° |
H52 | C5 | C6 | H62 | 60.1° | 60.0° |
C1 | C6 | H61 | H62 | 120.4° | 119.9° |
C6 | C1 | C8 | O27 | 50.2° | 18.1° |
C6 | C1 | C8 | C2 | 120.5° | 120.0° |
C6 | C1 | C8 | H1 | 118.0° | 120.0° |
C6 | C1 | C8 | N14 | 130.0° | 161.8° |
C6 | C1 | C2 | C3 | 58.3° | 60.0° |
C6 | C1 | C2 | H1 | 118.0° | 120.0° |
C6 | C1 | C2 | H21A | 60.7° | 180.0° |
C6 | C1 | C2 | H22A | 178.3° | 60.0° |
H61 | C6 | C1 | C8 | 63.1° | 180.0° |
H61 | C6 | C1 | C2 | 178.9° | 60.0° |
H61 | C6 | C1 | H1 | 57.4° | 60.0° |
H62 | C6 | C1 | C8 | 56.3° | 60.0° |
H62 | C6 | C1 | C2 | 61.6° | 180.0° |
H62 | C6 | C1 | H1 | 176.9° | 60.0° |
C10 | C11 | C12 | N14 | 179.5° | 179.7° |
C10 | C11 | N14 | C8 | 93.2° | 90.5° |
C11 | C10 | C15 | S9 | 179.5° | 179.7° |
C10 | C11 | C12 | C13 | 0.6° | 0.3° |
C10 | C11 | C12 | H12 | 179.4° | 179.8° |
C11 | C10 | S9 | C13 | 0.5° | 0.3° |
C10 | C11 | N14 | C22 | 88.2° | 89.4° |
C11 | C10 | C15 | O26 | 178.3° | 5.8° |
C11 | C10 | C15 | O25 | 3.3° | 174.2° |
C12 | C11 | N14 | C8 | 87.3° | 89.2° |
C12 | C11 | C10 | C15 | 179.5° | 179.9° |
C12 | C11 | C10 | S9 | 0.1° | 0.3° |
C11 | C12 | C13 | H12 | 180.0° | 179.9° |
C11 | C12 | C13 | S9 | 1.0° | 0.1° |
C11 | C12 | C13 | C16 | 178.5° | 180.0° |
C12 | C11 | N14 | C22 | 91.3° | 90.9° |
C11 | N14 | C8 | O27 | 179.5° | 174.1° |
C11 | N14 | C8 | C1 | 0.2° | 6.0° |
C11 | N14 | C8 | C22 | 178.6° | 180.0° |
N14 | C11 | C10 | C15 | 0.1° | 0.2° |
N14 | C11 | C10 | S9 | 179.6° | 180.0° |
N14 | C11 | C12 | C13 | 179.0° | 180.0° |
N14 | C11 | C12 | H12 | 1.0° | 0.1° |
C11 | N14 | C22 | C24 | 81.5° | 122.9° |
C11 | N14 | C22 | C23 | 41.7° | 117.1° |
C11 | N14 | C22 | H22 | 157.2° | 3.0° |
H71 | C7 | H72 | H73 | 120.0° | 120.1° |
O27 | C8 | C1 | N14 | 179.7° | 179.9° |
O27 | C8 | C1 | C2 | 70.2° | 101.9° |
O27 | C8 | C1 | H1 | 168.3° | 138.1° |
O27 | C8 | N14 | C22 | 0.8° | 5.9° |
C8 | C1 | C2 | C3 | 179.8° | 60.0° |
C8 | C1 | C2 | H1 | 120.5° | 120.0° |
C8 | C1 | C2 | H21A | 60.7° | 60.0° |
C8 | C1 | C2 | H22A | 60.2° | 180.0° |
C1 | C8 | N14 | C22 | 178.9° | 174.0° |
N14 | C8 | C1 | C2 | 109.5° | 78.2° |
N14 | C8 | C1 | H1 | 12.0° | 41.8° |
C8 | N14 | C22 | C24 | 97.2° | 57.0° |
C8 | N14 | C22 | C23 | 139.7° | 62.9° |
C8 | N14 | C22 | H22 | 24.1° | 177.0° |
C15 | C10 | S9 | C13 | 179.1° | 180.0° |
C10 | C15 | O26 | O25 | 178.4° | 180.0° |
C10 | C15 | O25 | HO25 | 178.4° | 180.0° |
C10 | S9 | C13 | C12 | 0.9° | 0.1° |
C10 | S9 | C13 | C16 | 178.9° | 179.8° |
S9 | C10 | C15 | O26 | 1.2° | 174.5° |
S9 | C10 | C15 | O25 | 177.2° | 5.5° |
C12 | C13 | S9 | C16 | 178.0° | 179.9° |
C12 | C13 | C16 | C21 | 160.7° | 140.2° |
C12 | C13 | C16 | C17 | 20.8° | 40.0° |
H12 | C12 | C13 | S9 | 179.0° | 180.0° |
H12 | C12 | C13 | C16 | 1.5° | 0.1° |
S9 | C13 | C16 | C21 | 21.8° | 39.7° |
S9 | C13 | C16 | C17 | 156.7° | 140.1° |
C13 | C16 | C21 | C17 | 178.4° | 179.8° |
C13 | C16 | C21 | C20 | 179.2° | 180.0° |
C13 | C16 | C21 | H21 | 0.8° | 0.0° |
C13 | C16 | C17 | C18 | 179.8° | 179.7° |
C13 | C16 | C17 | H17 | 0.2° | 0.2° |
C2 | C3 | H31 | H32 | 120.0° | 120.0° |
C3 | C2 | C1 | H21A | 119.0° | 119.9° |
C3 | C2 | C1 | H22A | 120.0° | 120.0° |
C3 | C2 | C1 | H1 | 59.7° | 180.0° |
C3 | C2 | H21A | H22A | 119.4° | 119.9° |
H31 | C3 | C2 | C1 | 176.0° | 180.0° |
H31 | C3 | C2 | H21A | 57.0° | 60.0° |
H31 | C3 | C2 | H22A | 64.0° | 60.0° |
H32 | C3 | C2 | C1 | 63.9° | 60.0° |
H32 | C3 | C2 | H21A | 177.1° | 60.0° |
H32 | C3 | C2 | H22A | 56.1° | 180.0° |
C1 | C2 | H21A | H22A | 119.4° | 120.0° |
H1 | C1 | C2 | H21A | 178.7° | 60.0° |
H1 | C1 | C2 | H22A | 60.3° | 60.0° |
N14 | C22 | C24 | C23 | 126.1° | 120.0° |
N14 | C22 | C24 | H22 | 118.1° | 120.0° |
N14 | C22 | C23 | H22 | 117.6° | 120.0° |
N14 | C22 | C24 | H241 | 150.1° | 173.9° |
N14 | C22 | C24 | H242 | 90.0° | 66.1° |
N14 | C22 | C24 | H243 | 30.0° | 53.8° |
N14 | C22 | C23 | H231 | 122.4° | 56.1° |
N14 | C22 | C23 | H232 | 117.5° | 63.9° |
N14 | C22 | C23 | H233 | 2.4° | 176.1° |
C24 | C22 | C23 | H22 | 121.1° | 120.0° |
C22 | C24 | H241 | H242 | 120.0° | 120.0° |
C22 | C24 | H241 | H243 | 120.0° | 120.0° |
C22 | C24 | H242 | H243 | 120.0° | 120.0° |
C24 | C22 | C23 | H231 | 116.2° | 63.9° |
C24 | C22 | C23 | H232 | 3.8° | 176.1° |
C24 | C22 | C23 | H233 | 123.8° | 56.1° |
C23 | C22 | C24 | H241 | 24.0° | 53.9° |
C23 | C22 | C24 | H242 | 144.0° | 173.9° |
C23 | C22 | C24 | H243 | 96.0° | 66.2° |
C22 | C23 | H231 | H232 | 120.0° | 120.0° |
C22 | C23 | H231 | H233 | 120.0° | 120.0° |
C22 | C23 | H232 | H233 | 120.0° | 120.0° |
H22 | C22 | C24 | H241 | 91.8° | 66.1° |
H22 | C22 | C24 | H242 | 28.1° | 53.9° |
H22 | C22 | C24 | H243 | 148.1° | 173.8° |
H22 | C22 | C23 | H231 | 4.9° | 176.1° |
H22 | C22 | C23 | H232 | 124.9° | 56.1° |
H22 | C22 | C23 | H233 | 115.1° | 63.8° |
H241 | C24 | H242 | H243 | 120.0° | 120.0° |
H231 | C23 | H232 | H233 | 120.0° | 120.0° |
O26 | C15 | O25 | HO25 | 0.0° | 0.0° |
C16 | C21 | C20 | H21 | 180.0° | 180.0° |
C16 | C21 | C20 | C19 | 0.4° | 0.0° |
C16 | C21 | C20 | H20 | 179.5° | 180.0° |
C21 | C16 | C17 | C18 | 1.3° | 0.5° |
C21 | C16 | C17 | H17 | 178.7° | 180.0° |
C17 | C16 | C21 | C20 | 0.8° | 0.2° |
C17 | C16 | C21 | H21 | 179.2° | 179.8° |
C16 | C17 | C18 | C19 | 1.5° | 0.5° |
C16 | C17 | C18 | H17 | 180.0° | 179.5° |
C16 | C17 | C18 | H18 | 178.5° | 179.8° |
C21 | C20 | C19 | H20 | 180.0° | 180.0° |
C21 | C20 | C19 | C18 | 0.6° | 0.0° |
C21 | C20 | C19 | H19 | 179.4° | 179.9° |
H21 | C21 | C20 | C19 | 179.6° | 180.0° |
H21 | C21 | C20 | H20 | 0.4° | 0.0° |
C20 | C19 | C18 | H19 | 180.0° | 179.9° |
C20 | C19 | C18 | C17 | 1.1° | 0.3° |
C20 | C19 | C18 | H18 | 178.9° | 180.0° |
H20 | C20 | C19 | C18 | 179.4° | 180.0° |
H20 | C20 | C19 | H19 | 0.6° | 0.1° |
C19 | C18 | C17 | H18 | 180.0° | 179.7° |
C19 | C18 | C17 | H17 | 178.5° | 180.0° |
H19 | C19 | C18 | C17 | 178.9° | 179.8° |
H19 | C19 | C18 | H18 | 1.1° | 0.1° |
H18 | C18 | C17 | H17 | 1.5° | 0.3° |