3D5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N08 | C07 | sing | 1.47Å | 1.48Å | |
C07 | C06 | sing | 1.53Å | 1.54Å | |
C06 | C05 | sing | 1.53Å | 1.54Å | |
C05 | C04 | sing | 1.53Å | 1.54Å | |
C04 | C03 | sing | 1.53Å | 1.53Å | |
C03 | N09 | sing | 1.47Å | 1.47Å | |
C03 | C02 | sing | 1.51Å | 1.55Å | |
N09 | C10 | sing | 1.47Å | 1.47Å | |
C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.51Å | 1.38Å | |
C02 | N01 | sing | 1.35Å | 1.34Å | |
C02 | O23 | doub | 1.21Å | 1.23Å | |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C22 | N21 | doub | 1.32Å | 1.39Å | Aromatic |
C22 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.48Å | 1.39Å | |
C16 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
N21 | C20 | sing | 1.32Å | 1.40Å | Aromatic |
C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
C18 | H1 | sing | 1.08Å | 1.08Å | |
C19 | H2 | sing | 1.08Å | 1.08Å | |
C20 | H3 | sing | 1.08Å | 1.08Å | |
C22 | H4 | sing | 1.08Å | 1.08Å | |
C15 | H5 | sing | 1.08Å | 1.08Å | |
C14 | H6 | sing | 1.08Å | 1.08Å | |
C13 | H7 | sing | 1.08Å | 1.08Å | |
C12 | H8 | sing | 1.08Å | 1.08Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
N09 | H11 | sing | 1.01Å | 1.00Å | |
C03 | H13 | sing | 1.09Å | 1.10Å | |
N01 | H14 | sing | 0.97Å | 1.00Å | |
N01 | H15 | sing | 0.97Å | 1.00Å | |
C04 | H16 | sing | 1.09Å | 1.10Å | |
C04 | H17 | sing | 1.09Å | 1.10Å | |
C05 | H18 | sing | 1.09Å | 1.10Å | |
C05 | H19 | sing | 1.09Å | 1.10Å | |
C06 | H20 | sing | 1.09Å | 1.10Å | |
C06 | H21 | sing | 1.09Å | 1.10Å | |
C07 | H22 | sing | 1.09Å | 1.10Å | |
C07 | H23 | sing | 1.09Å | 1.10Å | |
N08 | H24 | sing | 1.01Å | 1.00Å | |
N08 | H25 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N08 | C07 | C06 | 114.0° | 109.5° |
N08 | C07 | H22 | 108.3° | 109.4° |
N08 | C07 | H23 | 108.3° | 109.4° |
C07 | N08 | H24 | 109.5° | 111.0° |
C07 | N08 | H25 | 109.5° | 111.0° |
C07 | C06 | C05 | 108.0° | 109.5° |
C07 | C06 | H20 | 109.9° | 109.4° |
C07 | C06 | H21 | 109.9° | 109.5° |
C06 | C07 | H22 | 108.3° | 109.5° |
C06 | C07 | H23 | 108.3° | 109.5° |
C06 | C05 | C04 | 112.7° | 109.5° |
C06 | C05 | H18 | 108.7° | 109.5° |
C06 | C05 | H19 | 108.6° | 109.5° |
C05 | C06 | H20 | 109.9° | 109.5° |
C05 | C06 | H21 | 109.8° | 109.5° |
C05 | C04 | C03 | 108.9° | 109.5° |
C05 | C04 | H16 | 109.6° | 109.5° |
C05 | C04 | H17 | 109.6° | 109.5° |
C04 | C05 | H18 | 108.6° | 109.4° |
C04 | C05 | H19 | 108.7° | 109.5° |
C04 | C03 | N09 | 110.9° | 109.4° |
C04 | C03 | C02 | 112.1° | 109.5° |
C04 | C03 | H13 | 108.1° | 109.5° |
C03 | C04 | H16 | 109.6° | 109.4° |
C03 | C04 | H17 | 109.6° | 109.5° |
N09 | C03 | C02 | 108.8° | 109.4° |
C03 | N09 | C10 | 104.7° | 111.0° |
C03 | N09 | H11 | 110.7° | 111.0° |
N09 | C03 | H13 | 108.9° | 109.5° |
C03 | C02 | N01 | 115.4° | 120.0° |
C03 | C02 | O23 | 120.9° | 120.0° |
C02 | C03 | H13 | 107.9° | 109.5° |
N09 | C10 | C11 | 112.3° | 109.5° |
N09 | C10 | H9 | 108.8° | 109.5° |
N09 | C10 | H10 | 108.8° | 109.5° |
C10 | N09 | H11 | 110.6° | 111.0° |
C15 | C14 | C11 | 119.2° | 120.1° |
C14 | C15 | C16 | 119.8° | 119.9° |
C14 | C15 | H5 | 120.1° | 120.0° |
C15 | C14 | H6 | 120.4° | 120.0° |
C14 | C11 | C10 | 120.6° | 119.9° |
C14 | C11 | C12 | 120.9° | 120.2° |
C11 | C14 | H6 | 120.4° | 119.9° |
C15 | C16 | C17 | 120.3° | 120.1° |
C15 | C16 | C13 | 120.4° | 119.8° |
C16 | C15 | H5 | 120.1° | 120.1° |
C10 | C11 | C12 | 118.5° | 119.9° |
C11 | C10 | H9 | 108.7° | 109.5° |
C11 | C10 | H10 | 108.8° | 109.5° |
N01 | C02 | O23 | 123.6° | 120.0° |
C02 | N01 | H14 | 120.0° | 120.0° |
C02 | N01 | H15 | 120.0° | 120.0° |
C11 | C12 | C13 | 119.5° | 120.1° |
C11 | C12 | H8 | 120.2° | 119.9° |
N21 | C22 | C17 | 118.4° | 120.6° |
C22 | N21 | C20 | 121.4° | 121.9° |
N21 | C22 | H4 | 120.8° | 119.7° |
C22 | C17 | C16 | 120.0° | 120.6° |
C22 | C17 | C18 | 120.3° | 118.9° |
C17 | C22 | H4 | 120.8° | 119.6° |
C17 | C16 | C13 | 119.1° | 120.1° |
C16 | C17 | C18 | 119.5° | 120.5° |
C16 | C13 | C12 | 120.0° | 119.9° |
C16 | C13 | H7 | 120.0° | 120.0° |
N21 | C20 | C19 | 119.4° | 121.0° |
N21 | C20 | H3 | 120.3° | 119.5° |
C17 | C18 | C19 | 121.2° | 118.3° |
C17 | C18 | H1 | 119.4° | 120.9° |
C12 | C13 | H7 | 120.0° | 120.1° |
C13 | C12 | H8 | 120.2° | 120.0° |
C20 | C19 | C18 | 119.3° | 119.3° |
C20 | C19 | H2 | 120.4° | 120.4° |
C19 | C20 | H3 | 120.3° | 119.5° |
C19 | C18 | H1 | 119.4° | 120.9° |
C18 | C19 | H2 | 120.4° | 120.3° |
H9 | C10 | H10 | 109.5° | 109.4° |
H14 | N01 | H15 | 120.0° | 120.0° |
H16 | C04 | H17 | 109.5° | 109.5° |
H18 | C05 | H19 | 109.5° | 109.5° |
H20 | C06 | H21 | 109.4° | 109.5° |
H22 | C07 | H23 | 109.5° | 109.4° |
H24 | N08 | H25 | 109.4° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N08 | C07 | C06 | H22 | 120.7° | 120.0° |
N08 | C07 | C06 | H23 | 120.7° | 120.0° |
N08 | C07 | C06 | C05 | 179.0° | 180.0° |
N08 | C07 | C06 | H20 | 59.2° | 60.0° |
N08 | C07 | C06 | H21 | 61.2° | 60.0° |
N08 | C07 | H22 | H23 | 117.9° | 119.9° |
C07 | N08 | H24 | H25 | 120.0° | 124.0° |
C07 | C06 | C05 | H20 | 119.8° | 119.9° |
C07 | C06 | C05 | H21 | 119.8° | 120.0° |
C07 | C06 | C05 | C04 | 179.5° | 180.0° |
C07 | C06 | C05 | H18 | 60.1° | 60.1° |
C07 | C06 | C05 | H19 | 59.0° | 60.0° |
C07 | C06 | H20 | H21 | 120.7° | 120.0° |
C06 | C07 | H22 | H23 | 117.9° | 120.1° |
C06 | C07 | N08 | H24 | 180.0° | 180.0° |
C06 | C07 | N08 | H25 | 60.0° | 56.0° |
C06 | C05 | C04 | H18 | 120.5° | 120.0° |
C06 | C05 | C04 | H19 | 120.5° | 120.0° |
C06 | C05 | C04 | C03 | 60.5° | 180.0° |
C06 | C05 | C04 | H16 | 179.5° | 60.1° |
C06 | C05 | C04 | H17 | 59.4° | 60.0° |
C06 | C05 | H18 | H19 | 118.5° | 120.0° |
C05 | C06 | H20 | H21 | 120.7° | 120.0° |
C05 | C06 | C07 | H22 | 60.3° | 60.0° |
C05 | C06 | C07 | H23 | 58.4° | 60.0° |
C05 | C04 | C03 | H16 | 119.9° | 120.0° |
C05 | C04 | C03 | H17 | 119.9° | 120.1° |
C05 | C04 | C03 | N09 | 60.0° | 65.0° |
C05 | C04 | C03 | C02 | 178.1° | 175.0° |
C05 | C04 | C03 | H13 | 59.3° | 55.0° |
C05 | C04 | H16 | H17 | 120.2° | 120.1° |
C04 | C05 | H18 | H19 | 118.5° | 120.0° |
C04 | C05 | C06 | H20 | 59.7° | 60.1° |
C04 | C05 | C06 | H21 | 60.7° | 60.0° |
C04 | C03 | N09 | C02 | 123.7° | 120.0° |
C04 | C03 | N09 | H13 | 118.9° | 120.1° |
C04 | C03 | C02 | H13 | 119.0° | 120.0° |
C04 | C03 | N09 | C10 | 178.2° | 155.0° |
C04 | C03 | C02 | N01 | 60.0° | 60.1° |
C04 | C03 | C02 | O23 | 122.0° | 120.0° |
C04 | C03 | N09 | H11 | 59.0° | 31.1° |
C03 | C04 | H16 | H17 | 120.3° | 120.0° |
C03 | C04 | C05 | H18 | 60.0° | 60.1° |
C03 | C04 | C05 | H19 | 179.0° | 60.0° |
N09 | C03 | C02 | H13 | 118.0° | 120.0° |
C03 | N09 | C10 | H11 | 119.2° | 123.9° |
C03 | N09 | C10 | C11 | 178.1° | 180.0° |
N09 | C03 | C02 | N01 | 63.1° | 180.0° |
N09 | C03 | C02 | O23 | 115.0° | 0.1° |
C03 | N09 | C10 | H9 | 57.7° | 60.0° |
C03 | N09 | C10 | H10 | 61.5° | 60.0° |
N09 | C03 | C04 | H16 | 59.9° | 175.0° |
N09 | C03 | C04 | H17 | 179.9° | 55.0° |
C02 | C03 | N09 | C10 | 58.1° | 85.0° |
C03 | C02 | N01 | O23 | 178.0° | 179.9° |
C02 | C03 | N09 | H11 | 177.3° | 151.0° |
C03 | C02 | N01 | H14 | 178.0° | 0.0° |
C03 | C02 | N01 | H15 | 2.0° | 180.0° |
C02 | C03 | C04 | H16 | 61.9° | 55.0° |
C02 | C03 | C04 | H17 | 58.2° | 64.9° |
N09 | C10 | C11 | C14 | 77.6° | 90.0° |
N09 | C10 | C11 | H9 | 120.4° | 120.0° |
N09 | C10 | C11 | H10 | 120.4° | 120.0° |
N09 | C10 | C11 | C12 | 102.9° | 89.7° |
N09 | C10 | H9 | H10 | 118.7° | 120.0° |
C10 | N09 | C03 | H13 | 59.3° | 35.0° |
C15 | C14 | C11 | H6 | 180.0° | 179.9° |
C14 | C15 | C16 | H5 | 180.0° | 179.9° |
C15 | C14 | C11 | C10 | 179.4° | 180.0° |
C15 | C14 | C11 | C12 | 0.1° | 0.3° |
C14 | C15 | C16 | C17 | 177.7° | 180.0° |
C14 | C15 | C16 | C13 | 3.6° | 0.2° |
C11 | C14 | C15 | C16 | 1.0° | 0.0° |
C14 | C11 | C10 | C12 | 179.5° | 179.7° |
C14 | C11 | C12 | C13 | 1.3° | 0.3° |
C11 | C14 | C15 | H5 | 179.0° | 179.9° |
C14 | C11 | C12 | H8 | 178.7° | 179.8° |
C14 | C11 | C10 | H9 | 162.0° | 150.0° |
C14 | C11 | C10 | H10 | 42.8° | 30.0° |
C15 | C16 | C17 | C22 | 17.5° | 179.7° |
C15 | C16 | C17 | C13 | 174.2° | 179.7° |
C15 | C16 | C17 | C18 | 168.1° | 0.3° |
C15 | C16 | C13 | C12 | 5.0° | 0.2° |
C16 | C15 | C14 | H6 | 179.0° | 179.9° |
C15 | C16 | C13 | H7 | 175.0° | 179.7° |
C10 | C11 | C12 | C13 | 179.2° | 180.0° |
C10 | C11 | C14 | H6 | 0.6° | 0.1° |
C10 | C11 | C12 | H8 | 0.8° | 0.1° |
C11 | C10 | H9 | H10 | 118.7° | 120.0° |
C11 | C10 | N09 | H11 | 62.7° | 56.1° |
N01 | C02 | C03 | H13 | 178.9° | 60.0° |
C02 | N01 | H14 | H15 | 180.0° | 180.0° |
O23 | C02 | C03 | H13 | 3.0° | 119.9° |
O23 | C02 | N01 | H14 | 0.0° | 180.0° |
O23 | C02 | N01 | H15 | 180.0° | 0.1° |
C11 | C12 | C13 | C16 | 3.8° | 0.1° |
C11 | C12 | C13 | H8 | 180.0° | 179.9° |
C12 | C11 | C14 | H6 | 179.9° | 179.8° |
C11 | C12 | C13 | H7 | 176.2° | 180.0° |
C12 | C11 | C10 | H9 | 17.5° | 30.3° |
C12 | C11 | C10 | H10 | 136.7° | 150.2° |
N21 | C22 | C17 | H4 | 180.0° | 179.7° |
N21 | C22 | C17 | C16 | 177.8° | 179.9° |
N21 | C22 | C17 | C18 | 3.5° | 0.6° |
C22 | N21 | C20 | C19 | 0.3° | 0.0° |
C22 | N21 | C20 | H3 | 179.7° | 180.0° |
C22 | C17 | C16 | C18 | 174.4° | 179.5° |
C22 | C17 | C16 | C13 | 168.3° | 0.0° |
C17 | C22 | N21 | C20 | 1.3° | 0.3° |
C22 | C17 | C18 | C19 | 4.7° | 0.5° |
C22 | C17 | C18 | H1 | 175.4° | 179.7° |
C17 | C16 | C13 | C12 | 179.2° | 179.9° |
C16 | C17 | C18 | C19 | 179.0° | 180.0° |
C16 | C17 | C18 | H1 | 1.0° | 0.2° |
C16 | C17 | C22 | H4 | 2.2° | 0.3° |
C17 | C16 | C15 | H5 | 2.3° | 0.1° |
C17 | C16 | C13 | H7 | 0.8° | 0.0° |
C13 | C16 | C17 | C18 | 6.1° | 179.5° |
C16 | C13 | C12 | H7 | 180.0° | 179.9° |
C13 | C16 | C15 | H5 | 176.4° | 179.8° |
C16 | C13 | C12 | H8 | 176.1° | 180.0° |
N21 | C20 | C19 | H3 | 180.0° | 180.0° |
N21 | C20 | C19 | C18 | 1.3° | 0.1° |
N21 | C20 | C19 | H2 | 178.7° | 180.0° |
C20 | N21 | C22 | H4 | 178.7° | 180.0° |
C17 | C18 | C19 | C20 | 3.5° | 0.2° |
C17 | C18 | C19 | H1 | 180.0° | 179.8° |
C17 | C18 | C19 | H2 | 176.5° | 179.7° |
C18 | C17 | C22 | H4 | 176.5° | 179.7° |
C20 | C19 | C18 | H2 | 180.0° | 179.9° |
C20 | C19 | C18 | H1 | 176.5° | 180.0° |
C18 | C19 | C20 | H3 | 178.7° | 180.0° |
H1 | C18 | C19 | H2 | 3.5° | 0.1° |
H2 | C19 | C20 | H3 | 1.3° | 0.1° |
H5 | C15 | C14 | H6 | 1.0° | 0.0° |
H7 | C13 | C12 | H8 | 3.9° | 0.1° |
H9 | C10 | N09 | H11 | 176.9° | 63.9° |
H10 | C10 | N09 | H11 | 57.7° | 176.1° |
H11 | N09 | C03 | H13 | 59.9° | 89.0° |
H13 | C03 | C04 | H16 | 179.2° | 65.0° |
H13 | C03 | C04 | H17 | 60.6° | 175.1° |
H16 | C04 | C05 | H18 | 60.0° | 180.0° |
H16 | C04 | C05 | H19 | 59.0° | 60.0° |
H17 | C04 | C05 | H18 | 179.9° | 60.0° |
H17 | C04 | C05 | H19 | 61.1° | 180.0° |
H18 | C05 | C06 | H20 | 179.8° | 180.0° |
H18 | C05 | C06 | H21 | 59.7° | 59.9° |
H19 | C05 | C06 | H20 | 60.8° | 59.9° |
H19 | C05 | C06 | H21 | 178.8° | NaN° |
H20 | C06 | C07 | H22 | 179.9° | 180.0° |
H20 | C06 | C07 | H23 | 61.4° | 60.0° |
H21 | C06 | C07 | H22 | 59.5° | 60.0° |
H21 | C06 | C07 | H23 | 178.1° | 180.0° |
H22 | C07 | N08 | H24 | 59.3° | 59.9° |
H22 | C07 | N08 | H25 | 60.7° | 176.1° |
H23 | C07 | N08 | H24 | 59.3° | 60.0° |
H23 | C07 | N08 | H25 | 179.3° | 64.0° |