ONC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.36Å | Aromatic |
C01 | C02 | sing | 1.51Å | 1.49Å | |
C02 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.37Å | Aromatic |
C07 | C06 | sing | 1.38Å | 1.36Å | Aromatic |
C07 | C08 | sing | 1.51Å | 1.47Å | |
C08 | N09 | sing | 1.47Å | 1.47Å | |
O11 | C10 | doub | 1.22Å | 1.16Å | |
N09 | C10 | sing | 1.35Å | 1.44Å | |
N09 | C26 | sing | 1.38Å | 1.33Å | |
C10 | C12 | sing | 1.42Å | 1.45Å | |
C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.36Å | Aromatic |
C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C26 | N27 | doub | 1.31Å | 1.39Å | Aromatic |
C26 | N25 | sing | 1.36Å | 1.39Å | Aromatic |
C12 | C17 | sing | 1.51Å | 1.47Å | |
C12 | C13 | doub | 1.34Å | 1.36Å | |
N27 | C28 | sing | 1.34Å | 1.41Å | Aromatic |
C17 | N16 | sing | 1.47Å | 1.42Å | |
C24 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
C19 | C18 | sing | 1.51Å | 1.51Å | |
N25 | C13 | sing | 1.38Å | 1.33Å | |
N25 | C29 | sing | 1.37Å | 1.44Å | Aromatic |
C13 | C14 | sing | 1.51Å | 1.45Å | |
N16 | C18 | sing | 1.47Å | 1.41Å | |
N16 | C15 | sing | 1.47Å | 1.37Å | |
C28 | C29 | doub | 1.34Å | 1.50Å | Aromatic |
C14 | C15 | sing | 1.53Å | 1.54Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C03 | H4 | sing | 1.08Å | 1.08Å | |
C04 | H5 | sing | 1.08Å | 1.08Å | |
C05 | H6 | sing | 1.08Å | 1.08Å | |
C06 | H7 | sing | 1.08Å | 1.08Å | |
C08 | H8 | sing | 1.09Å | 1.10Å | |
C08 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C15 | H12 | sing | 1.09Å | 1.10Å | |
C15 | H13 | sing | 1.09Å | 1.10Å | |
C17 | H14 | sing | 1.09Å | 1.10Å | |
C17 | H15 | sing | 1.09Å | 1.10Å | |
C18 | H16 | sing | 1.09Å | 1.10Å | |
C18 | H17 | sing | 1.09Å | 1.10Å | |
C20 | H18 | sing | 1.08Å | 1.08Å | |
C21 | H19 | sing | 1.08Å | 1.08Å | |
C22 | H20 | sing | 1.08Å | 1.08Å | |
C23 | H21 | sing | 1.08Å | 1.08Å | |
C24 | H22 | sing | 1.08Å | 1.08Å | |
C28 | H23 | sing | 1.08Å | 1.08Å | |
C29 | H24 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C04 | C03 | C02 | 121.6° | 120.0° |
C03 | C04 | C05 | 118.6° | 120.0° |
C04 | C03 | H4 | 119.2° | 120.0° |
C03 | C04 | H5 | 120.7° | 120.0° |
C03 | C02 | C01 | 119.7° | 120.0° |
C03 | C02 | C07 | 118.8° | 120.0° |
C02 | C03 | H4 | 119.2° | 120.0° |
C04 | C05 | C06 | 119.7° | 120.0° |
C05 | C04 | H5 | 120.7° | 120.0° |
C04 | C05 | H6 | 120.1° | 120.0° |
C01 | C02 | C07 | 121.5° | 120.0° |
C02 | C01 | H1 | 109.5° | 109.5° |
C02 | C01 | H2 | 109.4° | 109.5° |
C02 | C01 | H3 | 109.5° | 109.5° |
C02 | C07 | C06 | 118.4° | 120.0° |
C02 | C07 | C08 | 122.0° | 120.0° |
C05 | C06 | C07 | 122.9° | 120.0° |
C06 | C05 | H6 | 120.1° | 120.0° |
C05 | C06 | H7 | 118.6° | 120.0° |
C06 | C07 | C08 | 119.6° | 120.0° |
C07 | C06 | H7 | 118.5° | 120.0° |
C07 | C08 | N09 | 121.9° | 109.5° |
C07 | C08 | H8 | 106.3° | 109.4° |
C07 | C08 | H9 | 106.3° | 109.5° |
C08 | N09 | C10 | 122.0° | 120.2° |
C08 | N09 | C26 | 122.4° | 120.1° |
N09 | C08 | H8 | 106.3° | 109.4° |
N09 | C08 | H9 | 106.3° | 109.5° |
O11 | C10 | N09 | 119.9° | 119.9° |
O11 | C10 | C12 | 120.9° | 119.9° |
C10 | N09 | C26 | 115.6° | 119.8° |
N09 | C10 | C12 | 119.2° | 120.2° |
N09 | C26 | N27 | 126.8° | 132.0° |
N09 | C26 | N25 | 125.2° | 119.8° |
C10 | C12 | C17 | 123.5° | 118.2° |
C10 | C12 | C13 | 119.6° | 119.5° |
C21 | C22 | C23 | 119.7° | 120.0° |
C22 | C21 | C20 | 120.9° | 120.0° |
C22 | C21 | H19 | 119.5° | 120.0° |
C21 | C22 | H20 | 120.1° | 120.0° |
C22 | C23 | C24 | 118.8° | 120.0° |
C23 | C22 | H20 | 120.2° | 120.0° |
C22 | C23 | H21 | 120.6° | 119.9° |
C21 | C20 | C19 | 119.6° | 120.0° |
C21 | C20 | H18 | 120.2° | 120.0° |
C20 | C21 | H19 | 119.5° | 120.0° |
C23 | C24 | C19 | 121.9° | 120.0° |
C24 | C23 | H21 | 120.6° | 120.0° |
C23 | C24 | H22 | 119.0° | 120.0° |
C20 | C19 | C24 | 119.0° | 120.0° |
C20 | C19 | C18 | 117.3° | 120.0° |
C19 | C20 | H18 | 120.2° | 120.0° |
N27 | C26 | N25 | 108.0° | 108.2° |
C26 | N27 | C28 | 110.1° | 109.4° |
C26 | N25 | C13 | 120.0° | 120.9° |
C26 | N25 | C29 | 111.4° | 107.2° |
C17 | C12 | C13 | 116.9° | 122.3° |
C12 | C17 | N16 | 117.5° | 110.7° |
C12 | C17 | H14 | 107.4° | 109.2° |
C12 | C17 | H15 | 107.4° | 109.2° |
C12 | C13 | N25 | 120.4° | 119.8° |
C12 | C13 | C14 | 119.9° | 122.0° |
N27 | C28 | C29 | 107.2° | 108.4° |
N27 | C28 | H23 | 126.4° | 125.8° |
C17 | N16 | C18 | 115.1° | 111.0° |
C17 | N16 | C15 | 110.7° | 110.0° |
N16 | C17 | H14 | 107.5° | 109.3° |
N16 | C17 | H15 | 107.4° | 109.2° |
C24 | C19 | C18 | 123.7° | 120.0° |
C19 | C24 | H22 | 119.0° | 120.0° |
C19 | C18 | N16 | 112.8° | 109.5° |
C19 | C18 | H16 | 108.6° | 109.4° |
C19 | C18 | H17 | 108.6° | 109.4° |
C13 | N25 | C29 | 128.6° | 131.9° |
N25 | C13 | C14 | 119.7° | 118.2° |
N25 | C29 | C28 | 103.4° | 106.9° |
N25 | C29 | H24 | 128.3° | 126.6° |
C13 | C14 | C15 | 117.9° | 110.1° |
C13 | C14 | H10 | 107.3° | 109.4° |
C13 | C14 | H11 | 107.3° | 109.4° |
C18 | N16 | C15 | 103.4° | 111.0° |
N16 | C18 | H16 | 108.6° | 109.5° |
N16 | C18 | H17 | 108.6° | 109.5° |
N16 | C15 | C14 | 112.1° | 108.3° |
N16 | C15 | H12 | 108.8° | 109.7° |
N16 | C15 | H13 | 108.8° | 109.7° |
C29 | C28 | H23 | 126.4° | 125.8° |
C28 | C29 | H24 | 128.3° | 126.6° |
C15 | C14 | H10 | 107.3° | 109.3° |
C15 | C14 | H11 | 107.3° | 109.4° |
C14 | C15 | H12 | 108.8° | 109.7° |
C14 | C15 | H13 | 108.8° | 109.7° |
H1 | C01 | H2 | 109.5° | 109.4° |
H1 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H3 | 109.5° | 109.4° |
H8 | C08 | H9 | 109.5° | 109.4° |
H10 | C14 | H11 | 109.5° | 109.2° |
H12 | C15 | H13 | 109.5° | 109.7° |
H14 | C17 | H15 | 109.5° | 109.1° |
H16 | C18 | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C04 | C03 | C02 | H4 | 180.0° | 179.9° |
C03 | C04 | C05 | H5 | 180.0° | 179.9° |
C04 | C03 | C02 | C01 | 179.3° | 180.0° |
C04 | C03 | C02 | C07 | 0.5° | 0.3° |
C03 | C04 | C05 | C06 | 0.4° | 0.0° |
C03 | C04 | C05 | H6 | 179.7° | 179.9° |
C02 | C03 | C04 | C05 | 0.5° | 0.1° |
C03 | C02 | C01 | C07 | 179.8° | 179.7° |
C03 | C02 | C07 | C06 | 0.4° | 0.5° |
C03 | C02 | C07 | C08 | 179.3° | 179.7° |
C03 | C02 | C01 | H1 | 90.1° | 94.9° |
C03 | C02 | C01 | H2 | 149.9° | 25.1° |
C03 | C02 | C01 | H3 | 29.9° | 145.0° |
C02 | C03 | C04 | H5 | 179.5° | 180.0° |
C04 | C05 | C06 | H6 | 180.0° | 179.9° |
C04 | C05 | C06 | C07 | 0.3° | 0.2° |
C05 | C04 | C03 | H4 | 179.5° | 180.0° |
C04 | C05 | C06 | H7 | 179.7° | 179.9° |
C01 | C02 | C07 | C06 | 179.5° | 179.8° |
C01 | C02 | C07 | C08 | 0.8° | 0.1° |
C02 | C01 | H1 | H2 | 120.0° | 120.0° |
C02 | C01 | H1 | H3 | 120.0° | 120.1° |
C02 | C01 | H2 | H3 | 120.0° | 120.0° |
C01 | C02 | C03 | H4 | 0.7° | 0.1° |
C02 | C07 | C06 | C05 | 0.3° | 0.5° |
C02 | C07 | C06 | C08 | 179.7° | 179.7° |
C02 | C07 | C08 | N09 | 173.2° | 176.7° |
C07 | C02 | C01 | H1 | 90.1° | 84.8° |
C07 | C02 | C01 | H2 | 29.9° | 155.2° |
C07 | C02 | C01 | H3 | 149.9° | 35.3° |
C07 | C02 | C03 | H4 | 179.5° | 179.8° |
C02 | C07 | C06 | H7 | 179.7° | 179.7° |
C02 | C07 | C08 | H8 | 51.5° | 56.7° |
C02 | C07 | C08 | H9 | 65.0° | 63.3° |
C05 | C06 | C07 | H7 | 180.0° | 179.8° |
C05 | C06 | C07 | C08 | 179.4° | 179.8° |
C06 | C05 | C04 | H5 | 179.6° | 180.0° |
C06 | C07 | C08 | N09 | 7.1° | 3.6° |
C07 | C06 | C05 | H6 | 179.8° | 179.9° |
C06 | C07 | C08 | H8 | 128.8° | 123.5° |
C06 | C07 | C08 | H9 | 114.7° | 116.5° |
C07 | C08 | N09 | H8 | 121.7° | 120.0° |
C07 | C08 | N09 | H9 | 121.7° | 120.1° |
C07 | C08 | N09 | C10 | 79.2° | 89.1° |
C07 | C08 | N09 | C26 | 103.9° | 90.9° |
C08 | C07 | C06 | H7 | 0.6° | 0.0° |
C07 | C08 | H8 | H9 | 114.4° | 120.0° |
C08 | N09 | C10 | O11 | 2.3° | 0.2° |
C08 | N09 | C10 | C26 | 177.1° | 179.9° |
C08 | N09 | C10 | C12 | 178.0° | 179.9° |
C08 | N09 | C26 | N27 | 2.2° | 0.1° |
C08 | N09 | C26 | N25 | 177.7° | 179.9° |
N09 | C08 | H8 | H9 | 114.4° | 120.0° |
O11 | C10 | N09 | C12 | 179.8° | 179.7° |
O11 | C10 | N09 | C26 | 179.4° | 179.9° |
O11 | C10 | C12 | C17 | 0.7° | 0.6° |
O11 | C10 | C12 | C13 | 179.9° | 179.7° |
C10 | N09 | C26 | N27 | 179.3° | 179.9° |
C10 | N09 | C26 | N25 | 0.7° | 0.1° |
N09 | C10 | C12 | C17 | 179.1° | 179.7° |
N09 | C10 | C12 | C13 | 0.4° | 0.0° |
C10 | N09 | C08 | H8 | 159.1° | 30.9° |
C10 | N09 | C08 | H9 | 42.5° | 150.8° |
C26 | N09 | C10 | C12 | 0.9° | 0.2° |
N09 | C26 | N27 | N25 | 180.0° | 180.0° |
N09 | C26 | N27 | C28 | 179.9° | 180.0° |
N09 | C26 | N25 | C13 | 0.1° | 0.1° |
N09 | C26 | N25 | C29 | 180.0° | 180.0° |
C26 | N09 | C08 | H8 | 17.8° | 149.2° |
C26 | N09 | C08 | H9 | 134.4° | 29.2° |
C10 | C12 | C17 | C13 | 179.4° | 179.7° |
C10 | C12 | C17 | N16 | 151.9° | 162.7° |
C10 | C12 | C13 | N25 | 0.4° | 0.3° |
C10 | C12 | C13 | C14 | 179.3° | 179.8° |
C10 | C12 | C17 | H14 | 86.9° | 76.9° |
C10 | C12 | C17 | H15 | 30.8° | 42.4° |
C21 | C22 | C23 | H20 | 180.0° | 180.0° |
C22 | C21 | C20 | H19 | 180.0° | 179.9° |
C21 | C22 | C23 | C24 | 0.2° | 0.2° |
C22 | C21 | C20 | C19 | 0.1° | 0.0° |
C22 | C21 | C20 | H18 | 179.9° | 180.0° |
C21 | C22 | C23 | H21 | 179.8° | 180.0° |
C23 | C22 | C21 | C20 | 0.7° | 0.1° |
C22 | C23 | C24 | H21 | 180.0° | 179.8° |
C22 | C23 | C24 | C19 | 0.8° | 0.5° |
C23 | C22 | C21 | H19 | 179.3° | 180.0° |
C22 | C23 | C24 | H22 | 179.2° | 180.0° |
C21 | C20 | C19 | H18 | 180.0° | 180.0° |
C21 | C20 | C19 | C24 | 0.9° | 0.3° |
C21 | C20 | C19 | C18 | 179.7° | 180.0° |
C20 | C21 | C22 | H20 | 179.3° | 179.9° |
C23 | C24 | C19 | C20 | 1.3° | 0.5° |
C23 | C24 | C19 | H22 | 180.0° | 179.5° |
C23 | C24 | C19 | C18 | 179.9° | 179.7° |
C24 | C23 | C22 | H20 | 179.8° | 179.8° |
C20 | C19 | C24 | C18 | 178.8° | 179.8° |
C20 | C19 | C18 | N16 | 122.2° | 90.0° |
C20 | C19 | C18 | H16 | 1.7° | 150.0° |
C20 | C19 | C18 | H17 | 117.3° | 30.0° |
C19 | C20 | C21 | H19 | 179.9° | 180.0° |
C20 | C19 | C24 | H22 | 178.6° | 180.0° |
N27 | C26 | N25 | C13 | 179.9° | 179.9° |
N27 | C26 | N25 | C29 | 0.0° | 0.0° |
C26 | N27 | C28 | C29 | 0.1° | 0.0° |
C26 | N27 | C28 | H23 | 179.9° | 180.0° |
C26 | N25 | C13 | C12 | 0.6° | 0.3° |
N25 | C26 | N27 | C28 | 0.1° | 0.0° |
C26 | N25 | C13 | C29 | 179.9° | 179.9° |
C26 | N25 | C13 | C14 | 179.0° | 179.7° |
C26 | N25 | C29 | C28 | 0.1° | 0.0° |
C26 | N25 | C29 | H24 | 179.9° | 180.0° |
C12 | C17 | N16 | H14 | 121.1° | 120.3° |
C12 | C17 | N16 | H15 | 121.2° | 120.3° |
C17 | C12 | C13 | N25 | 179.9° | 179.5° |
C17 | C12 | C13 | C14 | 0.2° | 0.5° |
C12 | C17 | N16 | C18 | 172.5° | 175.3° |
C12 | C17 | N16 | C15 | 55.8° | 52.1° |
C12 | C17 | H14 | H15 | 116.4° | 119.4° |
C13 | C12 | C17 | N16 | 27.5° | 17.6° |
C12 | C13 | N25 | C14 | 179.7° | 180.0° |
C12 | C13 | N25 | C29 | 179.5° | 179.8° |
C12 | C13 | C14 | C15 | 0.8° | 16.9° |
C12 | C13 | C14 | H10 | 120.4° | 103.3° |
C12 | C13 | C14 | H11 | 122.0° | 137.1° |
C13 | C12 | C17 | H14 | 93.6° | 102.8° |
C13 | C12 | C17 | H15 | 148.7° | 137.9° |
N27 | C28 | C29 | N25 | 0.1° | 0.0° |
N27 | C28 | C29 | H23 | 180.0° | 180.0° |
N27 | C28 | C29 | H24 | 179.9° | 180.0° |
C17 | N16 | C18 | C19 | 88.4° | 66.1° |
C17 | N16 | C18 | C15 | 120.8° | 122.7° |
C17 | N16 | C15 | C14 | 53.5° | 70.2° |
C17 | N16 | C15 | H12 | 66.9° | 170.1° |
C17 | N16 | C15 | H13 | 173.9° | 49.5° |
N16 | C17 | H14 | H15 | 116.4° | 119.4° |
C17 | N16 | C18 | H16 | 32.1° | 53.9° |
C17 | N16 | C18 | H17 | 151.0° | 173.9° |
C24 | C19 | C18 | N16 | 59.0° | 90.2° |
C24 | C19 | C18 | H16 | 179.4° | 29.7° |
C24 | C19 | C18 | H17 | 61.6° | 149.7° |
C24 | C19 | C20 | H18 | 179.1° | 179.7° |
C19 | C24 | C23 | H21 | 179.2° | 179.7° |
C19 | C18 | N16 | H16 | 120.5° | 120.0° |
C19 | C18 | N16 | H17 | 120.5° | 120.0° |
C19 | C18 | N16 | C15 | 150.8° | 171.3° |
C19 | C18 | H16 | H17 | 118.5° | 120.0° |
C18 | C19 | C20 | H18 | 0.3° | 0.0° |
C18 | C19 | C24 | H22 | 0.1° | 0.2° |
C13 | N25 | C29 | C28 | 179.8° | 179.9° |
N25 | C13 | C14 | C15 | 179.5° | 163.1° |
N25 | C13 | C14 | H10 | 59.3° | 76.7° |
N25 | C13 | C14 | H11 | 58.3° | 42.9° |
C13 | N25 | C29 | H24 | 0.2° | 0.1° |
C29 | N25 | C13 | C14 | 0.9° | 0.2° |
N25 | C29 | C28 | H24 | 180.0° | 180.0° |
N25 | C29 | C28 | H23 | 179.9° | 180.0° |
C13 | C14 | C15 | N16 | 28.4° | 49.9° |
C13 | C14 | C15 | H10 | 121.2° | 120.2° |
C13 | C14 | C15 | H11 | 121.2° | 120.3° |
C13 | C14 | H10 | H11 | 116.2° | 119.7° |
C13 | C14 | C15 | H12 | 92.0° | 169.6° |
C13 | C14 | C15 | H13 | 148.8° | 69.8° |
C18 | N16 | C15 | C14 | 177.2° | 166.5° |
C18 | N16 | C15 | H12 | 56.9° | 46.8° |
C18 | N16 | C15 | H13 | 62.3° | 73.7° |
C18 | N16 | C17 | H14 | 51.4° | 55.0° |
C18 | N16 | C17 | H15 | 66.3° | 64.4° |
N16 | C18 | H16 | H17 | 118.5° | 120.1° |
N16 | C15 | C14 | H12 | 120.4° | 119.7° |
N16 | C15 | C14 | H13 | 120.4° | 119.7° |
N16 | C15 | C14 | H10 | 92.8° | 70.3° |
N16 | C15 | C14 | H11 | 149.6° | 170.2° |
N16 | C15 | H12 | H13 | 118.8° | 120.6° |
C15 | N16 | C17 | H14 | 65.3° | 68.3° |
C15 | N16 | C17 | H15 | 177.0° | 172.4° |
C15 | N16 | C18 | H16 | 88.7° | 68.8° |
C15 | N16 | C18 | H17 | 30.2° | 51.3° |
C15 | C14 | H10 | H11 | 116.2° | 119.6° |
C14 | C15 | H12 | H13 | 118.8° | 120.6° |
H1 | C01 | H2 | H3 | 120.0° | 120.0° |
H4 | C03 | C04 | H5 | 0.5° | 0.1° |
H5 | C04 | C05 | H6 | 0.3° | 0.1° |
H6 | C05 | C06 | H7 | 0.3° | 0.0° |
H10 | C14 | C15 | H12 | 146.8° | 49.4° |
H10 | C14 | C15 | H13 | 27.6° | 170.0° |
H11 | C14 | C15 | H12 | 29.2° | 70.1° |
H11 | C14 | C15 | H13 | 90.0° | 50.5° |
H18 | C20 | C21 | H19 | 0.1° | 0.0° |
H19 | C21 | C22 | H20 | 0.7° | 0.0° |
H20 | C22 | C23 | H21 | 0.2° | 0.0° |
H21 | C23 | C24 | H22 | 0.8° | 0.2° |
H23 | C28 | C29 | H24 | 0.1° | 0.0° |