IR2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C04 | O03 | sing | 1.43Å | 1.42Å | |
C04 | C05 | sing | 1.53Å | 1.52Å | |
O03 | C02 | sing | 1.43Å | 1.41Å | |
C02 | C01 | sing | 1.53Å | 1.52Å | |
C05 | N06 | sing | 1.47Å | 1.41Å | |
C01 | N06 | sing | 1.47Å | 1.41Å | |
N06 | C07 | sing | 1.40Å | 1.44Å | |
C07 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
C07 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C09 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | N13 | sing | 1.40Å | 1.41Å | |
N13 | C14 | sing | 1.36Å | 1.41Å | |
N13 | C22 | sing | 1.35Å | 1.39Å | |
C14 | N15 | doub | 1.30Å | 1.42Å | |
O23 | C22 | doub | 1.22Å | 1.22Å | |
C22 | C21 | sing | 1.47Å | 1.51Å | |
N15 | C16 | sing | 1.36Å | 1.42Å | |
C21 | C16 | doub | 1.41Å | 1.37Å | Aromatic |
C21 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
C16 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
C17 | C18 | doub | 1.36Å | 1.39Å | Aromatic |
C19 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
C19 | C24 | sing | 1.48Å | 1.40Å | |
C32 | C31 | doub | 1.36Å | 1.41Å | Aromatic |
C32 | C33 | sing | 1.40Å | 1.44Å | Aromatic |
C31 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
C24 | C33 | doub | 1.42Å | 1.46Å | Aromatic |
C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
C33 | C28 | sing | 1.42Å | 1.36Å | Aromatic |
C30 | C29 | doub | 1.36Å | 1.40Å | Aromatic |
C25 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
C28 | C29 | sing | 1.41Å | 1.44Å | Aromatic |
C28 | N27 | doub | 1.34Å | 1.40Å | Aromatic |
C26 | N27 | sing | 1.31Å | 1.35Å | Aromatic |
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 | |
C04 | H5 | sing | 1.09Å | 1.10Å | |
C04 | H6 | sing | 1.09Å | 1.10Å | |
C05 | H7 | sing | 1.09Å | 1.10Å | |
C05 | H8 | sing | 1.09Å | 1.10Å | |
C08 | H9 | sing | 1.08Å | 1.08Å | |
C09 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C14 | H13 | sing | 1.08Å | 1.08Å | |
C17 | H14 | sing | 1.08Å | 1.08Å | |
C18 | H15 | sing | 1.08Å | 1.08Å | |
C20 | H16 | sing | 1.08Å | 1.08Å | |
C25 | H17 | sing | 1.08Å | 1.08Å | |
C26 | H18 | sing | 1.08Å | 1.08Å | |
C29 | H19 | sing | 1.08Å | 1.08Å | |
C30 | H20 | sing | 1.08Å | 1.08Å | |
C31 | H21 | sing | 1.08Å | 1.08Å | |
C32 | H22 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O03 | C04 | C05 | 114.3° | 109.3° |
C04 | O03 | C02 | 113.6° | 113.8° |
O03 | C04 | H5 | 108.3° | 109.4° |
O03 | C04 | H6 | 108.2° | 109.5° |
C04 | C05 | N06 | 114.2° | 109.2° |
C05 | C04 | H5 | 108.2° | 109.5° |
C05 | C04 | H6 | 108.3° | 109.5° |
C04 | C05 | H7 | 108.3° | 109.5° |
C04 | C05 | H8 | 108.3° | 109.5° |
O03 | C02 | C01 | 112.9° | 109.3° |
O03 | C02 | H3 | 108.6° | 109.5° |
O03 | C02 | H4 | 108.6° | 109.5° |
C02 | C01 | N06 | 117.0° | 109.2° |
C02 | C01 | H1 | 107.6° | 109.5° |
C02 | C01 | H2 | 107.6° | 109.6° |
C01 | C02 | H3 | 108.6° | 109.5° |
C01 | C02 | H4 | 108.6° | 109.6° |
C05 | N06 | C01 | 116.2° | 110.8° |
C05 | N06 | C07 | 116.4° | 111.0° |
N06 | C05 | H7 | 108.3° | 109.5° |
N06 | C05 | H8 | 108.3° | 109.5° |
C01 | N06 | C07 | 117.4° | 111.0° |
N06 | C01 | H1 | 107.5° | 109.5° |
N06 | C01 | H2 | 107.6° | 109.5° |
N06 | C07 | C08 | 118.8° | 120.0° |
N06 | C07 | C12 | 121.5° | 120.0° |
C08 | C07 | C12 | 119.6° | 120.0° |
C07 | C08 | C09 | 120.5° | 120.0° |
C07 | C08 | H9 | 119.8° | 120.0° |
C07 | C12 | C11 | 119.7° | 120.0° |
C07 | C12 | H12 | 120.1° | 120.0° |
C08 | C09 | C10 | 119.8° | 120.0° |
C09 | C08 | H9 | 119.8° | 120.1° |
C08 | C09 | H10 | 120.1° | 120.0° |
C12 | C11 | C10 | 120.2° | 120.0° |
C12 | C11 | H11 | 119.9° | 120.0° |
C11 | C12 | H12 | 120.1° | 120.0° |
C09 | C10 | C11 | 120.0° | 120.0° |
C09 | C10 | N13 | 118.7° | 120.0° |
C10 | C09 | H10 | 120.1° | 120.0° |
C11 | C10 | N13 | 120.7° | 120.0° |
C10 | C11 | H11 | 119.9° | 120.0° |
C10 | N13 | C14 | 114.7° | 119.8° |
C10 | N13 | C22 | 125.3° | 119.7° |
C14 | N13 | C22 | 119.9° | 120.6° |
N13 | C14 | N15 | 122.8° | 123.4° |
N13 | C14 | H13 | 118.6° | 118.3° |
N13 | C22 | O23 | 119.2° | 121.4° |
N13 | C22 | C21 | 117.2° | 117.4° |
C14 | N15 | C16 | 118.4° | 121.7° |
N15 | C14 | H13 | 118.6° | 118.3° |
O23 | C22 | C21 | 123.6° | 121.3° |
C22 | C21 | C16 | 121.6° | 118.0° |
C22 | C21 | C20 | 120.6° | 121.9° |
N15 | C16 | C21 | 120.1° | 119.0° |
N15 | C16 | C17 | 116.7° | 121.5° |
C16 | C21 | C20 | 117.8° | 120.1° |
C21 | C16 | C17 | 123.2° | 119.6° |
C21 | C20 | C19 | 120.9° | 119.3° |
C21 | C20 | H16 | 119.6° | 120.3° |
C16 | C17 | C18 | 118.0° | 120.0° |
C16 | C17 | H14 | 121.0° | 120.0° |
C20 | C19 | C18 | 120.0° | 120.3° |
C20 | C19 | C24 | 120.8° | 119.9° |
C19 | C20 | H16 | 119.5° | 120.4° |
C17 | C18 | C19 | 120.2° | 120.8° |
C18 | C17 | H14 | 121.0° | 120.0° |
C17 | C18 | H15 | 119.9° | 119.6° |
C18 | C19 | C24 | 119.2° | 119.8° |
C19 | C18 | H15 | 119.9° | 119.6° |
C19 | C24 | C33 | 122.5° | 121.1° |
C19 | C24 | C25 | 118.4° | 121.1° |
C31 | C32 | C33 | 123.8° | 119.6° |
C32 | C31 | C30 | 117.3° | 120.8° |
C32 | C31 | H21 | 121.4° | 119.5° |
C31 | C32 | H22 | 118.1° | 120.2° |
C32 | C33 | C24 | 123.8° | 121.4° |
C32 | C33 | C28 | 117.5° | 119.7° |
C33 | C32 | H22 | 118.1° | 120.2° |
C31 | C30 | C29 | 119.9° | 121.0° |
C31 | C30 | H20 | 120.0° | 119.4° |
C30 | C31 | H21 | 121.4° | 119.6° |
C33 | C24 | C25 | 119.0° | 117.8° |
C24 | C33 | C28 | 118.8° | 118.9° |
C24 | C25 | C26 | 120.7° | 119.6° |
C24 | C25 | H17 | 119.7° | 120.2° |
C33 | C28 | C29 | 119.7° | 119.0° |
C33 | C28 | N27 | 119.7° | 120.0° |
C30 | C29 | C28 | 121.8° | 119.8° |
C30 | C29 | H19 | 119.1° | 120.1° |
C29 | C30 | H20 | 120.1° | 119.5° |
C25 | C26 | N27 | 118.4° | 121.9° |
C26 | C25 | H17 | 119.6° | 120.2° |
C25 | C26 | H18 | 120.8° | 119.0° |
C29 | C28 | N27 | 120.6° | 121.0° |
C28 | C29 | H19 | 119.1° | 120.1° |
C28 | N27 | C26 | 123.4° | 121.8° |
N27 | C26 | H18 | 120.8° | 119.1° |
H1 | C01 | H2 | 109.5° | 109.6° |
H3 | C02 | H4 | 109.5° | 109.5° |
H5 | C04 | H6 | 109.4° | 109.6° |
H7 | C05 | H8 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O03 | C04 | C05 | H5 | 120.7° | 119.8° |
O03 | C04 | C05 | H6 | 120.7° | 120.0° |
C04 | O03 | C02 | C01 | 40.0° | 58.7° |
O03 | C04 | C05 | N06 | 21.0° | 56.8° |
C04 | O03 | C02 | H3 | 80.5° | 178.6° |
C04 | O03 | C02 | H4 | 160.5° | 61.4° |
O03 | C04 | H5 | H6 | 117.8° | 120.1° |
O03 | C04 | C05 | H7 | 99.7° | 63.1° |
O03 | C04 | C05 | H8 | 141.7° | 176.8° |
C05 | C04 | O03 | C02 | 56.2° | 58.6° |
C04 | C05 | N06 | H7 | 120.7° | 119.9° |
C04 | C05 | N06 | H8 | 120.7° | 119.9° |
C04 | C05 | N06 | C01 | 27.5° | 58.7° |
C04 | C05 | N06 | C07 | 117.2° | 177.6° |
C05 | C04 | H5 | H6 | 117.8° | 120.2° |
C04 | C05 | H7 | H8 | 117.8° | 120.1° |
O03 | C02 | C01 | H3 | 120.5° | 119.9° |
O03 | C02 | C01 | H4 | 120.5° | 120.0° |
O03 | C02 | C01 | N06 | 8.7° | 56.9° |
O03 | C02 | C01 | H1 | 112.4° | 176.8° |
O03 | C02 | C01 | H2 | 129.7° | 63.0° |
O03 | C02 | H3 | H4 | 118.4° | 120.1° |
C02 | O03 | C04 | H5 | 176.9° | 61.3° |
C02 | O03 | C04 | H6 | 64.6° | 178.6° |
C02 | C01 | N06 | C05 | 43.4° | 58.7° |
C02 | C01 | N06 | H1 | 121.1° | 119.9° |
C02 | C01 | N06 | H2 | 121.1° | 120.0° |
C02 | C01 | N06 | C07 | 101.0° | 177.6° |
C02 | C01 | H1 | H2 | 116.6° | 120.2° |
C01 | C02 | H3 | H4 | 118.4° | 120.1° |
C05 | N06 | C01 | C07 | 144.3° | 123.7° |
C05 | N06 | C07 | C08 | 26.5° | 56.4° |
C05 | N06 | C07 | C12 | 151.4° | 123.9° |
C05 | N06 | C01 | H1 | 77.7° | 178.6° |
C05 | N06 | C01 | H2 | 164.5° | 61.3° |
N06 | C05 | C04 | H5 | 141.8° | 63.0° |
N06 | C05 | C04 | H6 | 99.7° | 176.8° |
N06 | C05 | H7 | H8 | 117.8° | 120.2° |
C01 | N06 | C07 | C08 | 170.7° | 180.0° |
C01 | N06 | C07 | C12 | 7.2° | 0.3° |
N06 | C01 | H1 | H2 | 116.6° | 120.1° |
N06 | C01 | C02 | H3 | 129.2° | 176.8° |
N06 | C01 | C02 | H4 | 111.8° | 63.1° |
C01 | N06 | C05 | H7 | 148.2° | 61.3° |
C01 | N06 | C05 | H8 | 93.2° | 178.6° |
N06 | C07 | C08 | C12 | 177.9° | 179.7° |
N06 | C07 | C08 | C09 | 179.6° | 179.7° |
N06 | C07 | C12 | C11 | 178.6° | 179.7° |
C07 | N06 | C01 | H1 | 137.9° | 57.7° |
C07 | N06 | C01 | H2 | 20.1° | 62.4° |
C07 | N06 | C05 | H7 | 3.5° | 62.5° |
C07 | N06 | C05 | H8 | 122.1° | 57.7° |
N06 | C07 | C08 | H9 | 0.4° | 0.3° |
N06 | C07 | C12 | H12 | 1.4° | 0.3° |
C07 | C08 | C09 | H9 | 180.0° | 180.0° |
C08 | C07 | C12 | C11 | 0.7° | 0.0° |
C07 | C08 | C09 | C10 | 0.7° | 0.0° |
C07 | C08 | C09 | H10 | 179.3° | 180.0° |
C08 | C07 | C12 | H12 | 179.3° | 180.0° |
C12 | C07 | C08 | C09 | 1.6° | 0.0° |
C07 | C12 | C11 | H12 | 180.0° | 179.9° |
C07 | C12 | C11 | C10 | 2.4° | 0.0° |
C12 | C07 | C08 | H9 | 178.4° | 180.0° |
C07 | C12 | C11 | H11 | 177.6° | 179.9° |
C08 | C09 | C10 | H10 | 180.0° | 180.0° |
C08 | C09 | C10 | C11 | 3.9° | 0.0° |
C08 | C09 | C10 | N13 | 175.1° | 180.0° |
C12 | C11 | C10 | C09 | 4.7° | 0.0° |
C12 | C11 | C10 | H11 | 180.0° | 180.0° |
C12 | C11 | C10 | N13 | 175.8° | 180.0° |
C09 | C10 | C11 | N13 | 171.1° | 180.0° |
C09 | C10 | N13 | C14 | 31.0° | 112.5° |
C09 | C10 | N13 | C22 | 153.6° | 67.6° |
C10 | C09 | C08 | H9 | 179.3° | 180.0° |
C09 | C10 | C11 | H11 | 175.2° | 180.0° |
C11 | C10 | N13 | C14 | 140.2° | 67.5° |
C11 | C10 | N13 | C22 | 35.2° | 112.4° |
C11 | C10 | C09 | H10 | 176.1° | 180.0° |
C10 | C11 | C12 | H12 | 177.6° | 180.0° |
C10 | N13 | C14 | C22 | 175.7° | 180.0° |
C10 | N13 | C14 | N15 | 177.6° | 180.0° |
C10 | N13 | C22 | O23 | 3.4° | 0.2° |
C10 | N13 | C22 | C21 | 176.7° | 179.5° |
N13 | C10 | C09 | H10 | 4.9° | 0.0° |
N13 | C10 | C11 | H11 | 4.1° | 0.0° |
C10 | N13 | C14 | H13 | 2.4° | 0.3° |
N13 | C14 | N15 | H13 | 180.0° | 179.7° |
C14 | N13 | C22 | O23 | 178.5° | 179.8° |
C14 | N13 | C22 | C21 | 1.6° | 0.5° |
N13 | C14 | N15 | C16 | 1.5° | 0.3° |
C22 | N13 | C14 | N15 | 1.9° | 0.0° |
N13 | C22 | O23 | C21 | 179.9° | 179.3° |
N13 | C22 | C21 | C16 | 1.0° | 0.7° |
N13 | C22 | C21 | C20 | 179.3° | 179.8° |
C22 | N13 | C14 | H13 | 178.1° | 179.7° |
C14 | N15 | C16 | C21 | 0.9° | 0.0° |
C14 | N15 | C16 | C17 | 180.0° | 180.0° |
O23 | C22 | C21 | C16 | 179.1° | 180.0° |
O23 | C22 | C21 | C20 | 0.6° | 0.5° |
C22 | C21 | C16 | N15 | 0.7° | 0.5° |
C22 | C21 | C16 | C20 | 179.7° | 179.5° |
C22 | C21 | C16 | C17 | 179.7° | 179.6° |
C22 | C21 | C20 | C19 | 179.3° | 179.5° |
C22 | C21 | C20 | H16 | 0.7° | 0.5° |
N15 | C16 | C21 | C17 | 179.0° | 180.0° |
N15 | C16 | C21 | C20 | 179.6° | 180.0° |
N15 | C16 | C17 | C18 | 179.5° | 180.0° |
C16 | N15 | C14 | H13 | 178.5° | 180.0° |
N15 | C16 | C17 | H14 | 0.5° | 0.1° |
C16 | C21 | C20 | C19 | 1.0° | 0.0° |
C21 | C16 | C17 | C18 | 0.5° | 0.0° |
C21 | C16 | C17 | H14 | 179.6° | 179.9° |
C16 | C21 | C20 | H16 | 179.0° | 180.0° |
C20 | C21 | C16 | C17 | 0.6° | 0.0° |
C21 | C20 | C19 | H16 | 180.0° | 180.0° |
C21 | C20 | C19 | C18 | 1.3° | 0.0° |
C21 | C20 | C19 | C24 | 179.0° | 179.9° |
C16 | C17 | C18 | H14 | 180.0° | 179.9° |
C16 | C17 | C18 | C19 | 0.7° | 0.0° |
C16 | C17 | C18 | H15 | 179.3° | 179.9° |
C20 | C19 | C18 | C17 | 1.1° | 0.0° |
C20 | C19 | C18 | C24 | 177.8° | 180.0° |
C20 | C19 | C24 | C33 | 51.8° | 129.9° |
C20 | C19 | C24 | C25 | 130.6° | 49.7° |
C20 | C19 | C18 | H15 | 178.9° | 179.9° |
C17 | C18 | C19 | H15 | 180.0° | 180.0° |
C17 | C18 | C19 | C24 | 178.9° | 180.0° |
C18 | C19 | C24 | C33 | 126.0° | 50.1° |
C18 | C19 | C24 | C25 | 51.6° | 130.3° |
C19 | C18 | C17 | H14 | 179.3° | 179.9° |
C18 | C19 | C20 | H16 | 178.8° | 180.0° |
C19 | C24 | C33 | C32 | 0.4° | 0.0° |
C19 | C24 | C33 | C25 | 177.6° | 179.6° |
C19 | C24 | C33 | C28 | 179.2° | 179.9° |
C19 | C24 | C25 | C26 | 179.3° | 180.0° |
C24 | C19 | C18 | H15 | 1.1° | 0.1° |
C24 | C19 | C20 | H16 | 1.0° | 0.0° |
C19 | C24 | C25 | H17 | 0.7° | 0.1° |
C31 | C32 | C33 | H22 | 180.0° | 179.9° |
C32 | C31 | C30 | H21 | 180.0° | 179.8° |
C31 | C32 | C33 | C24 | 178.7° | 179.9° |
C31 | C32 | C33 | C28 | 1.7° | 0.2° |
C32 | C31 | C30 | C29 | 1.2° | 0.2° |
C32 | C31 | C30 | H20 | 178.9° | 179.8° |
C33 | C32 | C31 | C30 | 0.7° | 0.1° |
C32 | C33 | C24 | C28 | 179.6° | 179.9° |
C32 | C33 | C24 | C25 | 177.9° | 179.6° |
C32 | C33 | C28 | C29 | 0.7° | 0.4° |
C32 | C33 | C28 | N27 | 179.0° | 180.0° |
C33 | C32 | C31 | H21 | 179.3° | 179.9° |
C31 | C30 | C29 | H20 | 180.0° | 180.0° |
C31 | C30 | C29 | C28 | 2.1° | 0.0° |
C31 | C30 | C29 | H19 | 177.9° | 179.9° |
C30 | C31 | C32 | H22 | 179.3° | 180.0° |
C33 | C24 | C25 | C26 | 1.7° | 0.3° |
C24 | C33 | C28 | C29 | 179.6° | 179.7° |
C24 | C33 | C28 | N27 | 0.6° | 0.0° |
C33 | C24 | C25 | H17 | 178.3° | 179.8° |
C24 | C33 | C32 | H22 | 1.3° | 0.2° |
C25 | C24 | C33 | C28 | 1.7° | 0.3° |
C24 | C25 | C26 | H17 | 180.0° | 179.9° |
C24 | C25 | C26 | N27 | 0.6° | 0.0° |
C24 | C25 | C26 | H18 | 179.4° | 179.9° |
C33 | C28 | C29 | C30 | 1.1° | 0.3° |
C33 | C28 | C29 | N27 | 179.7° | 179.7° |
C33 | C28 | N27 | C26 | 0.5° | 0.4° |
C33 | C28 | C29 | H19 | 178.9° | 179.7° |
C28 | C33 | C32 | H22 | 178.4° | 179.8° |
C30 | C29 | C28 | H19 | 180.0° | 179.9° |
C30 | C29 | C28 | N27 | 179.2° | 179.9° |
C29 | C30 | C31 | H21 | 178.8° | 180.0° |
C25 | C26 | N27 | C28 | 0.5° | 0.3° |
C25 | C26 | N27 | H18 | 180.0° | 180.0° |
C29 | C28 | N27 | C26 | 179.3° | 180.0° |
C28 | C29 | C30 | H20 | 177.9° | 180.0° |
C28 | N27 | C26 | H18 | 179.5° | 179.7° |
N27 | C28 | C29 | H19 | 0.8° | 0.0° |
N27 | C26 | C25 | H17 | 179.4° | 179.9° |
H1 | C01 | C02 | H3 | 8.1° | 63.3° |
H1 | C01 | C02 | H4 | 127.1° | 56.8° |
H2 | C01 | C02 | H3 | 109.8° | 56.9° |
H2 | C01 | C02 | H4 | 9.2° | 177.0° |
H5 | C04 | C05 | H7 | 21.0° | 177.0° |
H5 | C04 | C05 | H8 | 97.6° | 56.9° |
H6 | C04 | C05 | H7 | 139.6° | 56.9° |
H6 | C04 | C05 | H8 | 21.0° | 63.3° |
H9 | C08 | C09 | H10 | 0.7° | 0.0° |
H11 | C11 | C12 | H12 | 2.5° | 0.0° |
H14 | C17 | C18 | H15 | 0.7° | 0.0° |
H17 | C25 | C26 | H18 | 0.6° | 0.0° |
H19 | C29 | C30 | H20 | 2.1° | 0.0° |
H20 | C30 | C31 | H21 | 1.1° | 0.0° |
H21 | C31 | C32 | H22 | 0.7° | 0.2° |