5ZB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.39Å | 1.42Å | Aromatic |
C19 | N18 | sing | 1.32Å | 1.38Å | Aromatic |
C21 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
O01 | C02 | doub | 1.21Å | 1.23Å | |
N18 | C17 | doub | 1.32Å | 1.35Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C16 | C15 | sing | 1.51Å | 1.46Å | |
C02 | C33 | sing | 1.51Å | 1.52Å | |
C02 | N03 | sing | 1.35Å | 1.48Å | |
C15 | N03 | sing | 1.46Å | 1.39Å | |
C15 | C22 | sing | 1.51Å | 1.58Å | |
N03 | C04 | sing | 1.40Å | 1.38Å | |
C22 | N23 | sing | 1.35Å | 1.45Å | |
C22 | O32 | doub | 1.21Å | 1.26Å | |
N23 | C24 | sing | 1.46Å | 1.54Å | |
C04 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
C04 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C25 | C24 | sing | 1.53Å | 1.53Å | |
C24 | C26 | sing | 1.51Å | 1.47Å | |
C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
C06 | C07 | doub | 1.39Å | 1.37Å | Aromatic |
C26 | C31 | doub | 1.38Å | 1.34Å | Aromatic |
C26 | C27 | sing | 1.38Å | 1.37Å | Aromatic |
C31 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
C07 | N08 | sing | 1.40Å | 1.50Å | |
C30 | C29 | doub | 1.38Å | 1.35Å | Aromatic |
C27 | C28 | doub | 1.38Å | 1.42Å | Aromatic |
N08 | C09 | sing | 1.37Å | 1.42Å | Aromatic |
N08 | C12 | sing | 1.37Å | 1.48Å | Aromatic |
C09 | C10 | doub | 1.35Å | 1.45Å | Aromatic |
C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | doub | 1.35Å | 1.40Å | Aromatic |
C10 | C11 | sing | 1.41Å | 1.45Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.08Å | 1.08Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.08Å | 1.08Å | |
C20 | H5 | sing | 1.08Å | 1.08Å | |
C21 | H6 | sing | 1.08Å | 1.08Å | |
C24 | H7 | sing | 1.09Å | 1.10Å | |
C28 | H8 | sing | 1.08Å | 1.08Å | |
C05 | H9 | sing | 1.08Å | 1.08Å | |
C06 | H10 | sing | 1.08Å | 1.08Å | |
C09 | H11 | sing | 1.08Å | 1.08Å | |
C11 | H12 | sing | 1.08Å | 1.08Å | |
C12 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C19 | H15 | sing | 1.08Å | 1.08Å | |
N23 | H16 | sing | 0.97Å | 1.00Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
C25 | H18 | sing | 1.09Å | 1.10Å | |
C25 | H19 | sing | 1.09Å | 1.10Å | |
C27 | H20 | sing | 1.08Å | 1.08Å | |
C29 | H21 | sing | 1.08Å | 1.08Å | |
C30 | H22 | sing | 1.08Å | 1.08Å | |
C31 | H23 | sing | 1.08Å | 1.08Å | |
C33 | H24 | sing | 1.09Å | 1.10Å | |
C33 | H25 | sing | 1.09Å | 1.10Å | |
C33 | H26 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C19 | C20 | C21 | 118.0° | 119.2° |
C20 | C19 | N18 | 121.2° | 120.7° |
C19 | C20 | H5 | 121.0° | 120.4° |
C20 | C19 | H15 | 119.4° | 119.6° |
C20 | C21 | C16 | 122.3° | 118.4° |
C21 | C20 | H5 | 121.0° | 120.4° |
C20 | C21 | H6 | 118.9° | 120.8° |
C19 | N18 | C17 | 116.5° | 121.7° |
N18 | C19 | H15 | 119.4° | 119.6° |
C21 | C16 | C17 | 114.9° | 119.1° |
C21 | C16 | C15 | 125.8° | 120.4° |
C16 | C21 | H6 | 118.9° | 120.8° |
O01 | C02 | C33 | 115.5° | 120.0° |
O01 | C02 | N03 | 117.8° | 120.0° |
N18 | C17 | C16 | 127.1° | 120.8° |
N18 | C17 | H4 | 116.5° | 119.6° |
C17 | C16 | C15 | 118.9° | 120.4° |
C16 | C17 | H4 | 116.4° | 119.6° |
C16 | C15 | N03 | 112.8° | 109.5° |
C16 | C15 | C22 | 99.1° | 109.5° |
C16 | C15 | H3 | 111.7° | 109.5° |
C33 | C02 | N03 | 126.4° | 120.0° |
C02 | C33 | H24 | 109.5° | 109.4° |
C02 | C33 | H25 | 109.5° | 109.5° |
C02 | C33 | H26 | 109.5° | 109.5° |
C02 | N03 | C15 | 123.6° | 120.0° |
C02 | N03 | C04 | 116.8° | 120.0° |
N03 | C15 | C22 | 109.7° | 109.5° |
C15 | N03 | C04 | 119.6° | 120.0° |
N03 | C15 | H3 | 112.8° | 109.4° |
C15 | C22 | N23 | 126.9° | 120.0° |
C15 | C22 | O32 | 115.8° | 120.0° |
C22 | C15 | H3 | 109.9° | 109.5° |
N03 | C04 | C05 | 117.2° | 120.0° |
N03 | C04 | C14 | 128.7° | 119.9° |
N23 | C22 | O32 | 117.3° | 120.0° |
C22 | N23 | C24 | 117.6° | 120.0° |
C22 | N23 | H16 | 121.2° | 119.9° |
N23 | C24 | C25 | 109.0° | 109.5° |
N23 | C24 | C26 | 108.4° | 109.4° |
N23 | C24 | H7 | 107.6° | 109.5° |
C24 | N23 | H16 | 121.2° | 120.1° |
C05 | C04 | C14 | 114.1° | 120.0° |
C04 | C05 | C06 | 122.8° | 120.0° |
C04 | C05 | H9 | 118.6° | 120.0° |
C04 | C14 | C13 | 121.7° | 120.0° |
C04 | C14 | H14 | 119.1° | 120.1° |
C05 | C06 | C07 | 124.0° | 119.9° |
C06 | C05 | H9 | 118.6° | 119.9° |
C05 | C06 | H10 | 118.0° | 120.1° |
C25 | C24 | C26 | 115.4° | 109.5° |
C25 | C24 | H7 | 107.7° | 109.4° |
C24 | C25 | H17 | 109.5° | 109.4° |
C24 | C25 | H18 | 109.4° | 109.4° |
C24 | C25 | H19 | 109.5° | 109.5° |
C24 | C26 | C31 | 121.9° | 120.0° |
C24 | C26 | C27 | 122.3° | 120.0° |
C26 | C24 | H7 | 108.4° | 109.5° |
C14 | C13 | C07 | 123.0° | 120.0° |
C14 | C13 | H2 | 118.5° | 120.0° |
C13 | C14 | H14 | 119.2° | 120.0° |
C06 | C07 | C13 | 114.3° | 120.0° |
C06 | C07 | N08 | 122.1° | 120.0° |
C07 | C06 | H10 | 118.0° | 120.0° |
C31 | C26 | C27 | 115.7° | 120.0° |
C26 | C31 | C30 | 123.8° | 120.0° |
C26 | C31 | H23 | 118.1° | 120.0° |
C26 | C27 | C28 | 122.5° | 120.0° |
C26 | C27 | H20 | 118.8° | 120.0° |
C31 | C30 | C29 | 121.5° | 120.0° |
C31 | C30 | H22 | 119.2° | 120.0° |
C30 | C31 | H23 | 118.1° | 120.0° |
C13 | C07 | N08 | 123.6° | 120.0° |
C07 | C13 | H2 | 118.5° | 120.0° |
C07 | N08 | C09 | 126.1° | 125.6° |
C07 | N08 | C12 | 127.9° | 125.7° |
C30 | C29 | C28 | 116.8° | 120.0° |
C30 | C29 | H21 | 121.6° | 120.0° |
C29 | C30 | H22 | 119.2° | 120.0° |
C27 | C28 | C29 | 119.5° | 120.0° |
C27 | C28 | H8 | 120.2° | 120.0° |
C28 | C27 | H20 | 118.8° | 120.0° |
C09 | N08 | C12 | 106.0° | 108.7° |
N08 | C09 | C10 | 108.5° | 108.2° |
N08 | C09 | H11 | 125.7° | 125.9° |
N08 | C12 | C11 | 110.0° | 108.2° |
N08 | C12 | H13 | 125.0° | 125.9° |
C09 | C10 | C11 | 108.6° | 107.5° |
C09 | C10 | H1 | 125.7° | 126.3° |
C10 | C09 | H11 | 125.8° | 125.9° |
C29 | C28 | H8 | 120.2° | 120.0° |
C28 | C29 | H21 | 121.6° | 120.0° |
C12 | C11 | C10 | 106.8° | 107.4° |
C12 | C11 | H12 | 126.6° | 126.3° |
C11 | C12 | H13 | 125.0° | 125.9° |
C11 | C10 | H1 | 125.7° | 126.3° |
C10 | C11 | H12 | 126.6° | 126.3° |
H17 | C25 | H18 | 109.5° | 109.4° |
H17 | C25 | H19 | 109.4° | 109.5° |
H18 | C25 | H19 | 109.5° | 109.5° |
H24 | C33 | H25 | 109.5° | 109.5° |
H24 | C33 | H26 | 109.5° | 109.4° |
H25 | C33 | H26 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C19 | C20 | C21 | H5 | 180.0° | 179.8° |
C20 | C19 | N18 | H15 | 180.0° | 179.7° |
C19 | C20 | C21 | C16 | 2.0° | 0.3° |
C20 | C19 | N18 | C17 | 0.6° | 0.1° |
C19 | C20 | C21 | H6 | 178.0° | 180.0° |
C21 | C20 | C19 | N18 | 0.4° | 0.3° |
C20 | C21 | C16 | H6 | 180.0° | 179.8° |
C20 | C21 | C16 | C17 | 2.3° | 0.0° |
C20 | C21 | C16 | C15 | 175.9° | 180.0° |
C21 | C20 | C19 | H15 | 179.6° | 180.0° |
C19 | N18 | C17 | C16 | 0.2° | 0.2° |
C19 | N18 | C17 | H4 | 179.8° | 179.9° |
N18 | C19 | C20 | H5 | 179.7° | 179.9° |
C21 | C16 | C17 | N18 | 1.3° | 0.2° |
C21 | C16 | C17 | C15 | 174.0° | 180.0° |
C21 | C16 | C15 | N03 | 154.8° | 170.9° |
C21 | C16 | C15 | C22 | 89.3° | 69.1° |
C21 | C16 | C15 | H3 | 26.5° | 51.0° |
C21 | C16 | C17 | H4 | 178.7° | 180.0° |
C16 | C21 | C20 | H5 | 178.1° | 180.0° |
O01 | C02 | C33 | N03 | 173.1° | 179.9° |
O01 | C02 | N03 | C15 | 0.3° | 173.8° |
O01 | C02 | N03 | C04 | 177.9° | 6.2° |
O01 | C02 | C33 | H24 | 0.0° | 65.1° |
O01 | C02 | C33 | H25 | 120.0° | 174.9° |
O01 | C02 | C33 | H26 | 120.0° | 54.8° |
N18 | C17 | C16 | H4 | 180.0° | 179.7° |
N18 | C17 | C16 | C15 | 175.3° | 179.8° |
C17 | N18 | C19 | H15 | 179.4° | 179.8° |
C17 | C16 | C15 | N03 | 31.8° | 9.1° |
C17 | C16 | C15 | C22 | 84.0° | 110.9° |
C17 | C16 | C15 | H3 | 160.2° | 129.0° |
C17 | C16 | C21 | H6 | 177.7° | 179.8° |
C16 | C15 | N03 | C02 | 45.4° | 113.9° |
C16 | C15 | N03 | C22 | 109.3° | 120.0° |
C16 | C15 | N03 | H3 | 127.8° | 120.0° |
C16 | C15 | C22 | H3 | 117.2° | 120.0° |
C16 | C15 | N03 | C04 | 137.1° | 66.0° |
C16 | C15 | C22 | N23 | 101.4° | 60.0° |
C16 | C15 | C22 | O32 | 75.7° | 120.0° |
C15 | C16 | C17 | H4 | 4.7° | 0.0° |
C15 | C16 | C21 | H6 | 4.1° | 0.2° |
C33 | C02 | N03 | C15 | 173.3° | 6.1° |
C33 | C02 | N03 | C04 | 9.2° | 173.9° |
C02 | C33 | H24 | H25 | 120.0° | 120.0° |
C02 | C33 | H24 | H26 | 120.0° | 119.9° |
C02 | C33 | H25 | H26 | 120.0° | 120.0° |
C02 | N03 | C15 | C04 | 177.5° | 180.0° |
C02 | N03 | C15 | C22 | 154.7° | 126.0° |
C02 | N03 | C04 | C05 | 92.4° | 9.2° |
C02 | N03 | C04 | C14 | 88.7° | 170.7° |
C02 | N03 | C15 | H3 | 82.4° | 6.0° |
N03 | C02 | C33 | H24 | 173.1° | 114.9° |
N03 | C02 | C33 | H25 | 53.1° | 5.1° |
N03 | C02 | C33 | H26 | 66.9° | 125.2° |
N03 | C15 | C22 | H3 | 124.6° | 120.0° |
N03 | C15 | C22 | N23 | 140.3° | 180.0° |
N03 | C15 | C22 | O32 | 42.5° | 0.0° |
C15 | N03 | C04 | C05 | 85.3° | 170.8° |
C15 | N03 | C04 | C14 | 93.6° | 9.3° |
C22 | C15 | N03 | C04 | 27.8° | 54.0° |
C15 | C22 | N23 | O32 | 177.1° | 180.0° |
C15 | C22 | N23 | C24 | 177.6° | 180.0° |
C15 | C22 | N23 | H16 | 2.4° | 0.0° |
N03 | C04 | C05 | C14 | 179.0° | 180.0° |
N03 | C04 | C05 | C06 | 179.0° | 179.7° |
N03 | C04 | C14 | C13 | 177.9° | 180.0° |
C04 | N03 | C15 | H3 | 95.1° | 174.0° |
N03 | C04 | C05 | H9 | 1.0° | 0.0° |
N03 | C04 | C14 | H14 | 2.1° | 0.1° |
C22 | N23 | C24 | H16 | 180.0° | 180.0° |
C22 | N23 | C24 | C25 | 160.0° | 85.0° |
C22 | N23 | C24 | C26 | 73.6° | 155.0° |
N23 | C22 | C15 | H3 | 15.7° | 60.0° |
C22 | N23 | C24 | H7 | 43.5° | 35.0° |
O32 | C22 | N23 | C24 | 0.5° | 0.0° |
O32 | C22 | C15 | H3 | 167.1° | 120.0° |
O32 | C22 | N23 | H16 | 179.5° | 180.0° |
N23 | C24 | C25 | C26 | 122.3° | 120.0° |
N23 | C24 | C25 | H7 | 116.4° | 120.1° |
N23 | C24 | C26 | H7 | 116.5° | 120.0° |
N23 | C24 | C26 | C31 | 50.9° | 140.0° |
N23 | C24 | C26 | C27 | 126.0° | 39.7° |
N23 | C24 | C25 | H17 | 180.0° | 60.0° |
N23 | C24 | C25 | H18 | 60.0° | 59.9° |
N23 | C24 | C25 | H19 | 60.0° | 180.0° |
C04 | C05 | C06 | H9 | 180.0° | 179.7° |
C05 | C04 | C14 | C13 | 3.2° | 0.0° |
C04 | C05 | C06 | C07 | 1.5° | 0.5° |
C04 | C05 | C06 | H10 | 178.5° | 179.9° |
C05 | C04 | C14 | H14 | 176.8° | 180.0° |
C14 | C04 | C05 | C06 | 2.0° | 0.3° |
C04 | C14 | C13 | H14 | 180.0° | 180.0° |
C04 | C14 | C13 | C07 | 3.9° | 0.0° |
C04 | C14 | C13 | H2 | 176.1° | 179.8° |
C14 | C04 | C05 | H9 | 178.0° | 180.0° |
C05 | C06 | C07 | H10 | 180.0° | 179.4° |
C05 | C06 | C07 | C13 | 1.8° | 0.6° |
C05 | C06 | C07 | N08 | 179.2° | 179.5° |
C25 | C24 | C26 | H7 | 120.9° | 120.0° |
C25 | C24 | C26 | C31 | 71.7° | 100.0° |
C25 | C24 | C26 | C27 | 111.4° | 80.3° |
C25 | C24 | N23 | H16 | 20.0° | 95.0° |
C24 | C25 | H17 | H18 | 120.0° | 119.9° |
C24 | C25 | H17 | H19 | 120.0° | 120.0° |
C24 | C25 | H18 | H19 | 120.0° | 120.0° |
C24 | C26 | C31 | C27 | 177.1° | 179.8° |
C24 | C26 | C31 | C30 | 177.1° | 180.0° |
C24 | C26 | C27 | C28 | 178.0° | 180.0° |
C26 | C24 | N23 | H16 | 106.4° | 25.0° |
C26 | C24 | C25 | H17 | 57.7° | 180.0° |
C26 | C24 | C25 | H18 | 177.7° | 60.0° |
C26 | C24 | C25 | H19 | 62.3° | 60.0° |
C24 | C26 | C27 | H20 | 2.0° | 0.0° |
C24 | C26 | C31 | H23 | 2.9° | 0.1° |
C14 | C13 | C07 | C06 | 3.0° | 0.3° |
C14 | C13 | C07 | H2 | 180.0° | 179.8° |
C14 | C13 | C07 | N08 | 178.0° | 179.7° |
C06 | C07 | C13 | N08 | 179.0° | 180.0° |
C06 | C07 | N08 | C09 | 25.3° | 0.0° |
C06 | C07 | N08 | C12 | 155.3° | 179.6° |
C06 | C07 | C13 | H2 | 177.0° | 180.0° |
C07 | C06 | C05 | H9 | 178.6° | 179.7° |
C26 | C31 | C30 | H23 | 180.0° | 179.9° |
C26 | C31 | C30 | C29 | 1.9° | 0.0° |
C31 | C26 | C27 | C28 | 0.9° | 0.3° |
C31 | C26 | C24 | H7 | 167.4° | 20.0° |
C31 | C26 | C27 | H20 | 179.1° | 179.8° |
C26 | C31 | C30 | H22 | 178.0° | 179.7° |
C27 | C26 | C31 | C30 | 0.0° | 0.2° |
C26 | C27 | C28 | H20 | 180.0° | 179.9° |
C26 | C27 | C28 | C29 | 0.1° | 0.0° |
C27 | C26 | C24 | H7 | 9.5° | 159.8° |
C26 | C27 | C28 | H8 | 180.0° | 180.0° |
C27 | C26 | C31 | H23 | 179.9° | 179.7° |
C31 | C30 | C29 | H22 | 180.0° | 179.7° |
C31 | C30 | C29 | C28 | 2.7° | 0.3° |
C31 | C30 | C29 | H21 | 177.3° | 179.9° |
C13 | C07 | N08 | C09 | 153.6° | 180.0° |
C13 | C07 | N08 | C12 | 25.8° | 0.3° |
C13 | C07 | C06 | H10 | 178.2° | 180.0° |
C07 | C13 | C14 | H14 | 176.1° | 180.0° |
C07 | N08 | C09 | C12 | 179.5° | 179.7° |
C07 | N08 | C09 | C10 | 180.0° | 180.0° |
C07 | N08 | C12 | C11 | 179.1° | 179.9° |
N08 | C07 | C13 | H2 | 2.0° | 0.0° |
N08 | C07 | C06 | H10 | 0.8° | 0.1° |
C07 | N08 | C09 | H11 | 0.0° | 0.1° |
C07 | N08 | C12 | H13 | 0.9° | 0.3° |
C30 | C29 | C28 | C27 | 1.7° | 0.2° |
C30 | C29 | C28 | H21 | 180.0° | 179.8° |
C30 | C29 | C28 | H8 | 178.3° | 179.7° |
C29 | C30 | C31 | H23 | 178.0° | 179.9° |
C27 | C28 | C29 | H8 | 180.0° | 180.0° |
C27 | C28 | C29 | H21 | 178.3° | 180.0° |
N08 | C09 | C10 | H11 | 180.0° | 180.0° |
C09 | N08 | C12 | C11 | 1.4° | 0.4° |
N08 | C09 | C10 | C11 | 0.4° | 0.1° |
N08 | C09 | C10 | H1 | 179.5° | 179.8° |
C09 | N08 | C12 | H13 | 178.6° | 180.0° |
C12 | N08 | C09 | C10 | 0.5° | 0.3° |
N08 | C12 | C11 | H13 | 180.0° | 179.6° |
N08 | C12 | C11 | C10 | 1.6° | 0.4° |
C12 | N08 | C09 | H11 | 179.5° | 179.7° |
N08 | C12 | C11 | H12 | 178.4° | 179.5° |
C09 | C10 | C11 | C12 | 1.3° | 0.2° |
C09 | C10 | C11 | H1 | 180.0° | 179.8° |
C09 | C10 | C11 | H12 | 178.7° | 179.7° |
C29 | C28 | C27 | H20 | 179.9° | 180.0° |
C28 | C29 | C30 | H22 | 177.3° | 179.9° |
C12 | C11 | C10 | H12 | 180.0° | 179.9° |
C12 | C11 | C10 | H1 | 178.7° | 180.0° |
C11 | C10 | C09 | H11 | 179.6° | 180.0° |
C10 | C11 | C12 | H13 | 178.4° | 180.0° |
H1 | C10 | C09 | H11 | 0.5° | 0.2° |
H1 | C10 | C11 | H12 | 1.3° | 0.1° |
H2 | C13 | C14 | H14 | 3.9° | 0.2° |
H5 | C20 | C21 | H6 | 1.9° | 0.2° |
H5 | C20 | C19 | H15 | 0.3° | 0.2° |
H7 | C24 | N23 | H16 | 136.5° | 145.0° |
H7 | C24 | C25 | H17 | 63.6° | 60.1° |
H7 | C24 | C25 | H18 | 56.5° | 180.0° |
H7 | C24 | C25 | H19 | 176.5° | 60.0° |
H8 | C28 | C27 | H20 | 0.1° | 0.1° |
H8 | C28 | C29 | H21 | 1.8° | 0.1° |
H9 | C05 | C06 | H10 | 1.4° | 0.3° |
H12 | C11 | C12 | H13 | 1.6° | 0.0° |
H17 | C25 | H18 | H19 | 119.9° | 120.0° |
H21 | C29 | C30 | H22 | 2.7° | 0.3° |
H22 | C30 | C31 | H23 | 2.0° | 0.4° |
H24 | C33 | H25 | H26 | 120.0° | 120.0° |