V57
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | C02 | sing | 1.39Å | 1.44Å | |
C02 | N29 | doub | 1.32Å | 1.37Å | Aromatic |
C02 | C03 | sing | 1.40Å | 1.38Å | Aromatic |
N29 | C28 | sing | 1.34Å | 1.40Å | Aromatic |
C03 | C04 | doub | 1.36Å | 1.41Å | Aromatic |
C28 | C27 | doub | 1.41Å | 1.44Å | Aromatic |
C28 | C05 | sing | 1.42Å | 1.36Å | Aromatic |
N17 | C16 | sing | 1.47Å | 1.45Å | |
N17 | C18 | sing | 1.47Å | 1.41Å | |
C04 | C05 | sing | 1.41Å | 1.41Å | Aromatic |
C16 | C15 | sing | 1.51Å | 1.51Å | |
C27 | C08 | sing | 1.36Å | 1.42Å | Aromatic |
C05 | C06 | doub | 1.40Å | 1.44Å | Aromatic |
C26 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
C26 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
O10 | C11 | sing | 1.36Å | 1.44Å | |
O10 | C09 | sing | 1.43Å | 1.43Å | |
C18 | C19 | sing | 1.53Å | 1.51Å | |
C19 | C20 | sing | 1.51Å | 1.48Å | |
C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
C08 | C09 | sing | 1.51Å | 1.53Å | |
C08 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
C20 | N25 | sing | 1.32Å | 1.35Å | Aromatic |
C06 | C07 | sing | 1.36Å | 1.40Å | Aromatic |
C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
N25 | C24 | doub | 1.32Å | 1.36Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
C03 | H1 | sing | 1.08Å | 1.08Å | |
C04 | H2 | sing | 1.08Å | 1.08Å | |
C06 | H3 | sing | 1.08Å | 1.08Å | |
C07 | H4 | sing | 1.08Å | 1.08Å | |
C09 | H5 | sing | 1.09Å | 1.10Å | |
C09 | H6 | sing | 1.09Å | 1.10Å | |
C12 | H7 | sing | 1.08Å | 1.08Å | |
C13 | H8 | sing | 1.08Å | 1.08Å | |
C14 | H9 | sing | 1.08Å | 1.08Å | |
C16 | H10 | sing | 1.09Å | 1.10Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C18 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
C19 | H14 | sing | 1.09Å | 1.10Å | |
C19 | H15 | sing | 1.09Å | 1.10Å | |
C21 | H16 | sing | 1.08Å | 1.08Å | |
C22 | H17 | sing | 1.08Å | 1.08Å | |
C23 | H18 | sing | 1.08Å | 1.08Å | |
C24 | H19 | sing | 1.08Å | 1.08Å | |
C26 | H20 | sing | 1.08Å | 1.08Å | |
C27 | H21 | sing | 1.08Å | 1.08Å | |
N01 | H22 | sing | 0.97Å | 1.00Å | |
N01 | H23 | sing | 0.97Å | 1.00Å | |
N17 | H24 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N01 | C02 | N29 | 120.0° | 119.2° |
N01 | C02 | C03 | 120.1° | 119.2° |
C02 | N01 | H22 | 109.5° | 120.0° |
C02 | N01 | H23 | 109.4° | 120.0° |
N29 | C02 | C03 | 119.8° | 121.5° |
C02 | N29 | C28 | 123.0° | 121.3° |
C02 | C03 | C04 | 118.0° | 119.9° |
C02 | C03 | H1 | 121.0° | 120.0° |
N29 | C28 | C27 | 121.2° | 121.0° |
N29 | C28 | C05 | 117.8° | 119.9° |
C03 | C04 | C05 | 120.8° | 118.3° |
C04 | C03 | H1 | 121.0° | 120.1° |
C03 | C04 | H2 | 119.6° | 120.9° |
C27 | C28 | C05 | 120.9° | 119.2° |
C28 | C27 | C08 | 117.9° | 119.8° |
C28 | C27 | H21 | 121.0° | 120.1° |
C28 | C05 | C04 | 120.5° | 119.1° |
C28 | C05 | C06 | 121.0° | 119.6° |
C16 | N17 | C18 | 107.0° | 111.0° |
N17 | C16 | C15 | 111.7° | 109.5° |
N17 | C16 | H10 | 108.9° | 109.5° |
N17 | C16 | H11 | 108.9° | 109.4° |
C16 | N17 | H24 | 110.1° | 111.0° |
N17 | C18 | C19 | 106.7° | 109.5° |
N17 | C18 | H12 | 110.2° | 109.4° |
N17 | C18 | H13 | 110.1° | 109.4° |
C18 | N17 | H24 | 110.1° | 111.0° |
C04 | C05 | C06 | 118.5° | 121.3° |
C05 | C04 | H2 | 119.6° | 120.8° |
C16 | C15 | C26 | 119.1° | 120.0° |
C16 | C15 | C14 | 122.0° | 119.9° |
C15 | C16 | H10 | 108.9° | 109.5° |
C15 | C16 | H11 | 108.9° | 109.5° |
C27 | C08 | C09 | 121.7° | 119.5° |
C27 | C08 | C07 | 120.2° | 121.0° |
C08 | C27 | H21 | 121.1° | 120.1° |
C05 | C06 | C07 | 117.6° | 119.6° |
C05 | C06 | H3 | 121.2° | 120.2° |
C15 | C26 | C11 | 121.5° | 120.0° |
C26 | C15 | C14 | 118.9° | 120.1° |
C15 | C26 | H20 | 119.2° | 120.0° |
C26 | C11 | O10 | 118.9° | 120.1° |
C26 | C11 | C12 | 119.0° | 119.9° |
C11 | C26 | H20 | 119.3° | 120.0° |
C15 | C14 | C13 | 120.7° | 120.1° |
C15 | C14 | H9 | 119.7° | 119.9° |
C11 | O10 | C09 | 115.0° | 117.0° |
O10 | C11 | C12 | 122.1° | 120.1° |
O10 | C09 | C08 | 107.2° | 109.5° |
O10 | C09 | H5 | 110.0° | 109.4° |
O10 | C09 | H6 | 110.1° | 109.4° |
C18 | C19 | C20 | 104.7° | 109.5° |
C19 | C18 | H12 | 110.2° | 109.5° |
C19 | C18 | H13 | 110.2° | 109.5° |
C18 | C19 | H14 | 110.7° | 109.5° |
C18 | C19 | H15 | 110.7° | 109.5° |
C19 | C20 | C21 | 120.3° | 119.6° |
C19 | C20 | N25 | 118.4° | 119.6° |
C20 | C19 | H14 | 110.7° | 109.4° |
C20 | C19 | H15 | 110.7° | 109.4° |
C11 | C12 | C13 | 120.3° | 119.9° |
C11 | C12 | H7 | 119.9° | 120.0° |
C09 | C08 | C07 | 118.1° | 119.5° |
C08 | C09 | H5 | 110.1° | 109.5° |
C08 | C09 | H6 | 110.0° | 109.5° |
C08 | C07 | C06 | 122.3° | 120.9° |
C08 | C07 | H4 | 118.8° | 119.5° |
C21 | C20 | N25 | 121.4° | 120.8° |
C20 | C21 | C22 | 117.7° | 119.1° |
C20 | C21 | H16 | 121.2° | 120.5° |
C20 | N25 | C24 | 122.0° | 121.7° |
C07 | C06 | H3 | 121.2° | 120.2° |
C06 | C07 | H4 | 118.9° | 119.6° |
C14 | C13 | C12 | 119.7° | 120.1° |
C14 | C13 | H8 | 120.2° | 120.0° |
C13 | C14 | H9 | 119.6° | 120.0° |
C21 | C22 | C23 | 120.0° | 118.4° |
C22 | C21 | H16 | 121.1° | 120.4° |
C21 | C22 | H17 | 120.0° | 120.8° |
N25 | C24 | C23 | 118.8° | 120.8° |
N25 | C24 | H19 | 120.6° | 119.7° |
C13 | C12 | H7 | 119.8° | 120.0° |
C12 | C13 | H8 | 120.2° | 119.9° |
C22 | C23 | C24 | 120.1° | 119.2° |
C23 | C22 | H17 | 120.0° | 120.8° |
C22 | C23 | H18 | 119.9° | 120.4° |
C24 | C23 | H18 | 119.9° | 120.4° |
C23 | C24 | H19 | 120.6° | 119.6° |
H5 | C09 | H6 | 109.5° | 109.5° |
H10 | C16 | H11 | 109.5° | 109.5° |
H12 | C18 | H13 | 109.5° | 109.5° |
H14 | C19 | H15 | 109.5° | 109.5° |
H22 | N01 | H23 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N01 | C02 | N29 | C03 | 177.7° | 179.8° |
N01 | C02 | N29 | C28 | 178.3° | 179.7° |
N01 | C02 | C03 | C04 | 177.9° | 179.7° |
N01 | C02 | C03 | H1 | 2.1° | 0.2° |
C02 | N01 | H22 | H23 | 120.0° | 180.0° |
N29 | C02 | C03 | C04 | 0.2° | 0.0° |
C02 | N29 | C28 | C27 | 176.8° | 179.9° |
C02 | N29 | C28 | C05 | 0.8° | 0.0° |
N29 | C02 | C03 | H1 | 179.9° | 180.0° |
N29 | C02 | N01 | H22 | 0.0° | 0.0° |
N29 | C02 | N01 | H23 | 120.0° | 180.0° |
C03 | C02 | N29 | C28 | 0.6° | 0.0° |
C02 | C03 | C04 | H1 | 180.0° | 179.9° |
C02 | C03 | C04 | C05 | 0.0° | 0.0° |
C02 | C03 | C04 | H2 | 180.0° | 180.0° |
C03 | C02 | N01 | H22 | 177.7° | 179.7° |
C03 | C02 | N01 | H23 | 62.3° | 0.2° |
N29 | C28 | C27 | C05 | 177.5° | 179.9° |
N29 | C28 | C05 | C04 | 0.7° | 0.0° |
N29 | C28 | C27 | C08 | 179.7° | 180.0° |
N29 | C28 | C05 | C06 | 179.7° | 180.0° |
N29 | C28 | C27 | H21 | 0.3° | 0.1° |
C03 | C04 | C05 | C28 | 0.3° | 0.0° |
C03 | C04 | C05 | H2 | 180.0° | 180.0° |
C03 | C04 | C05 | C06 | 179.3° | 180.0° |
C27 | C28 | C05 | C04 | 176.9° | 179.9° |
C28 | C27 | C08 | H21 | 180.0° | 180.0° |
C27 | C28 | C05 | C06 | 2.1° | 0.0° |
C28 | C27 | C08 | C09 | 179.1° | 180.0° |
C28 | C27 | C08 | C07 | 0.6° | 0.1° |
C28 | C05 | C04 | C06 | 179.0° | 180.0° |
C05 | C28 | C27 | C08 | 2.2° | 0.1° |
C28 | C05 | C06 | C07 | 0.4° | 0.0° |
C28 | C05 | C04 | H2 | 179.7° | 180.0° |
C28 | C05 | C06 | H3 | 179.6° | 180.0° |
C05 | C28 | C27 | H21 | 177.9° | 180.0° |
C16 | N17 | C18 | H24 | 119.6° | 124.0° |
N17 | C16 | C15 | H10 | 120.4° | 120.0° |
N17 | C16 | C15 | H11 | 120.4° | 120.0° |
N17 | C16 | C15 | C26 | 48.9° | 90.0° |
N17 | C16 | C15 | C14 | 131.2° | 90.0° |
C16 | N17 | C18 | C19 | 168.7° | 180.0° |
N17 | C16 | H10 | H11 | 119.0° | 119.9° |
C16 | N17 | C18 | H12 | 49.1° | 60.0° |
C16 | N17 | C18 | H13 | 71.7° | 60.0° |
C18 | N17 | C16 | C15 | 81.8° | 180.0° |
N17 | C18 | C19 | H12 | 119.6° | 120.0° |
N17 | C18 | C19 | H13 | 119.5° | 120.0° |
N17 | C18 | C19 | C20 | 146.7° | 180.0° |
C18 | N17 | C16 | H10 | 157.9° | 59.9° |
C18 | N17 | C16 | H11 | 38.5° | 60.0° |
N17 | C18 | H12 | H13 | 121.3° | 119.9° |
N17 | C18 | C19 | H14 | 27.4° | 60.0° |
N17 | C18 | C19 | H15 | 94.1° | 60.0° |
C04 | C05 | C06 | C07 | 178.6° | 180.0° |
C05 | C04 | C03 | H1 | 180.0° | 180.0° |
C04 | C05 | C06 | H3 | 1.4° | 0.0° |
C16 | C15 | C26 | C14 | 179.9° | 180.0° |
C16 | C15 | C26 | C11 | 179.7° | 180.0° |
C16 | C15 | C14 | C13 | 179.7° | 180.0° |
C16 | C15 | C14 | H9 | 0.2° | 0.0° |
C15 | C16 | H10 | H11 | 118.9° | 120.0° |
C16 | C15 | C26 | H20 | 0.4° | 0.0° |
C15 | C16 | N17 | H24 | 158.6° | 56.1° |
C27 | C08 | C09 | O10 | 9.6° | 90.0° |
C27 | C08 | C09 | C07 | 179.7° | 180.0° |
C27 | C08 | C07 | C06 | 1.1° | 0.0° |
C27 | C08 | C07 | H4 | 178.9° | 180.0° |
C27 | C08 | C09 | H5 | 110.1° | 30.0° |
C27 | C08 | C09 | H6 | 129.2° | 150.0° |
C05 | C06 | C07 | C08 | 1.2° | 0.0° |
C05 | C06 | C07 | H3 | 180.0° | 180.0° |
C06 | C05 | C04 | H2 | 0.7° | 0.0° |
C05 | C06 | C07 | H4 | 178.8° | 180.0° |
C15 | C26 | C11 | H20 | 180.0° | 180.0° |
C15 | C26 | C11 | O10 | 179.8° | 179.8° |
C15 | C26 | C11 | C12 | 0.6° | 0.0° |
C26 | C15 | C14 | C13 | 0.1° | 0.0° |
C26 | C15 | C14 | H9 | 179.9° | 180.0° |
C26 | C15 | C16 | H10 | 71.4° | 30.0° |
C26 | C15 | C16 | H11 | 169.3° | 150.0° |
C11 | C26 | C15 | C14 | 0.5° | 0.0° |
C26 | C11 | O10 | C12 | 179.1° | 179.8° |
C26 | C11 | O10 | C09 | 169.4° | 179.7° |
C26 | C11 | C12 | C13 | 0.2° | 0.1° |
C26 | C11 | C12 | H7 | 179.8° | 180.0° |
C15 | C14 | C13 | H9 | 180.0° | 180.0° |
C15 | C14 | C13 | C12 | 0.5° | 0.0° |
C15 | C14 | C13 | H8 | 179.4° | 180.0° |
C14 | C15 | C16 | H10 | 108.4° | 150.0° |
C14 | C15 | C16 | H11 | 10.9° | 30.0° |
C14 | C15 | C26 | H20 | 179.5° | 180.0° |
C11 | O10 | C09 | C08 | 178.4° | 180.0° |
O10 | C11 | C12 | C13 | 179.3° | 179.7° |
C11 | O10 | C09 | H5 | 58.8° | 60.0° |
C11 | O10 | C09 | H6 | 61.9° | 59.9° |
O10 | C11 | C12 | H7 | 0.6° | 0.2° |
O10 | C11 | C26 | H20 | 0.2° | 0.2° |
C09 | O10 | C11 | C12 | 11.5° | 0.1° |
O10 | C09 | C08 | H5 | 119.6° | 120.0° |
O10 | C09 | C08 | H6 | 119.7° | 120.0° |
O10 | C09 | C08 | C07 | 170.2° | 90.0° |
O10 | C09 | H5 | H6 | 121.1° | 119.9° |
C18 | C19 | C20 | H14 | 119.3° | 120.0° |
C18 | C19 | C20 | H15 | 119.2° | 120.1° |
C18 | C19 | C20 | C21 | 176.4° | 125.0° |
C18 | C19 | C20 | N25 | 3.1° | 55.2° |
C19 | C18 | H12 | H13 | 121.3° | 120.1° |
C18 | C19 | H14 | H15 | 122.2° | 120.1° |
C19 | C18 | N17 | H24 | 71.7° | 56.0° |
C19 | C20 | C21 | N25 | 179.5° | 179.8° |
C19 | C20 | C21 | C22 | 179.3° | 180.0° |
C19 | C20 | N25 | C24 | 179.5° | 179.7° |
C20 | C19 | C18 | H12 | 93.8° | 60.0° |
C20 | C19 | C18 | H13 | 27.1° | 60.0° |
C20 | C19 | H14 | H15 | 122.2° | 119.9° |
C19 | C20 | C21 | H16 | 0.7° | 0.0° |
C11 | C12 | C13 | C14 | 0.4° | 0.0° |
C11 | C12 | C13 | H7 | 180.0° | 179.9° |
C11 | C12 | C13 | H8 | 179.6° | 180.0° |
C12 | C11 | C26 | H20 | 179.3° | 180.0° |
C09 | C08 | C07 | C06 | 179.2° | 180.0° |
C09 | C08 | C07 | H4 | 0.8° | 0.1° |
C08 | C09 | H5 | H6 | 121.0° | 120.0° |
C09 | C08 | C27 | H21 | 0.9° | 0.0° |
C08 | C07 | C06 | H4 | 180.0° | 179.9° |
C08 | C07 | C06 | H3 | 178.8° | 180.0° |
C07 | C08 | C09 | H5 | 70.2° | 150.0° |
C07 | C08 | C09 | H6 | 50.5° | 30.0° |
C07 | C08 | C27 | H21 | 179.4° | 180.0° |
C20 | C21 | C22 | H16 | 180.0° | 180.0° |
C21 | C20 | N25 | C24 | 0.1° | 0.5° |
C20 | C21 | C22 | C23 | 0.3° | 0.0° |
C21 | C20 | C19 | H14 | 64.3° | 4.9° |
C21 | C20 | C19 | H15 | 57.2° | 115.0° |
C20 | C21 | C22 | H17 | 179.7° | 179.9° |
N25 | C20 | C21 | C22 | 0.3° | 0.2° |
C20 | N25 | C24 | C23 | 0.1° | 0.5° |
N25 | C20 | C19 | H14 | 116.1° | 175.3° |
N25 | C20 | C19 | H15 | 122.4° | 64.8° |
N25 | C20 | C21 | H16 | 179.7° | 179.8° |
C20 | N25 | C24 | H19 | 179.9° | 179.7° |
C14 | C13 | C12 | H8 | 180.0° | 180.0° |
C14 | C13 | C12 | H7 | 179.6° | 180.0° |
C21 | C22 | C23 | H17 | 180.0° | 179.9° |
C21 | C22 | C23 | C24 | 0.1° | 0.0° |
C21 | C22 | C23 | H18 | 179.9° | 180.0° |
N25 | C24 | C23 | C22 | 0.1° | 0.3° |
N25 | C24 | C23 | H19 | 180.0° | 179.7° |
N25 | C24 | C23 | H18 | 179.9° | 179.7° |
C12 | C13 | C14 | H9 | 179.5° | 180.0° |
C22 | C23 | C24 | H18 | 180.0° | 180.0° |
C23 | C22 | C21 | H16 | 179.8° | 179.9° |
C22 | C23 | C24 | H19 | 179.9° | 180.0° |
C24 | C23 | C22 | H17 | 179.9° | 179.9° |
H1 | C03 | C04 | H2 | 0.0° | 0.0° |
H3 | C06 | C07 | H4 | 1.2° | 0.0° |
H7 | C12 | C13 | H8 | 0.4° | 0.1° |
H8 | C13 | C14 | H9 | 0.6° | 0.0° |
H10 | C16 | N17 | H24 | 38.3° | 176.1° |
H11 | C16 | N17 | H24 | 81.1° | 64.0° |
H12 | C18 | C19 | H14 | 147.0° | 60.0° |
H12 | C18 | C19 | H15 | 25.5° | 180.0° |
H12 | C18 | N17 | H24 | 168.8° | 64.0° |
H13 | C18 | C19 | H14 | 92.1° | 180.0° |
H13 | C18 | C19 | H15 | 146.4° | 60.0° |
H13 | C18 | N17 | H24 | 47.9° | 176.0° |
H16 | C21 | C22 | H17 | 0.3° | 0.0° |
H17 | C22 | C23 | H18 | 0.1° | 0.1° |
H18 | C23 | C24 | H19 | 0.1° | 0.0° |