0KW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C19 | C20 | sing | 1.53Å | 1.47Å | |
C19 | C18 | sing | 1.53Å | 1.45Å | |
C20 | N21 | sing | 1.47Å | 1.47Å | |
O29 | C28 | sing | 1.43Å | 1.39Å | |
C26 | C23 | sing | 1.51Å | 1.50Å | |
C18 | C17 | sing | 1.53Å | 1.49Å | |
C27 | C28 | sing | 1.53Å | 1.54Å | |
C27 | C24 | sing | 1.51Å | 1.52Å | |
C23 | C24 | doub | 1.34Å | 1.41Å | Aromatic |
C23 | N22 | sing | 1.32Å | 1.37Å | Aromatic |
C24 | S25 | sing | 1.76Å | 1.72Å | Aromatic |
N21 | C15 | sing | 1.47Å | 1.45Å | |
N22 | C16 | doub | 1.29Å | 1.33Å | Aromatic |
C15 | C17 | sing | 1.53Å | 1.47Å | |
C15 | C14 | sing | 1.53Å | 1.50Å | |
S25 | C16 | sing | 1.71Å | 1.71Å | Aromatic |
C16 | C14 | sing | 1.51Å | 1.51Å | |
C14 | N11 | sing | 1.47Å | 1.42Å | |
N11 | C10 | sing | 1.35Å | 1.45Å | |
C10 | O12 | doub | 1.21Å | 1.20Å | |
C10 | C09 | sing | 1.49Å | 1.52Å | |
O13 | C09 | doub | 1.21Å | 1.18Å | |
C09 | N08 | sing | 1.35Å | 1.42Å | |
N08 | C04 | sing | 1.40Å | 1.44Å | |
C03 | C04 | doub | 1.39Å | 1.34Å | Aromatic |
C03 | C02 | sing | 1.38Å | 1.35Å | Aromatic |
C04 | C05 | sing | 1.39Å | 1.35Å | Aromatic |
C02 | C01 | doub | 1.38Å | 1.34Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.35Å | Aromatic |
C01 | C06 | sing | 1.38Å | 1.33Å | Aromatic |
C01 | CL1 | sing | 1.74Å | 1.69Å | |
C02 | H1 | sing | 1.08Å | 1.08Å | |
C03 | H2 | sing | 1.08Å | 1.08Å | |
C05 | H3 | sing | 1.08Å | 1.08Å | |
C06 | H4 | sing | 1.08Å | 1.08Å | |
N08 | H5 | sing | 0.97Å | 1.00Å | |
N11 | H6 | sing | 0.97Å | 1.00Å | |
C14 | H7 | sing | 1.09Å | 1.10Å | |
C15 | H8 | sing | 1.09Å | 1.10Å | |
C17 | H9 | sing | 1.09Å | 1.10Å | |
C17 | H10 | sing | 1.09Å | 1.10Å | |
C18 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H11 | sing | 1.09Å | 1.10Å | |
C19 | H13 | sing | 1.09Å | 1.10Å | |
C19 | H14 | sing | 1.09Å | 1.10Å | |
C20 | H16 | sing | 1.09Å | 1.10Å | |
C20 | H15 | sing | 1.09Å | 1.10Å | |
N21 | H17 | sing | 1.01Å | 1.00Å | |
C26 | H20 | sing | 1.09Å | 1.10Å | |
C26 | H19 | sing | 1.09Å | 1.10Å | |
C26 | H21 | sing | 1.09Å | 1.10Å | |
C27 | H22 | sing | 1.09Å | 1.10Å | |
C27 | H23 | sing | 1.09Å | 1.10Å | |
C28 | H25 | sing | 1.09Å | 1.10Å | |
C28 | H24 | sing | 1.09Å | 1.10Å | |
O29 | H26 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C20 | C19 | C18 | 114.6° | 109.3° |
C19 | C20 | N21 | 110.5° | 109.5° |
C20 | C19 | H13 | 108.2° | 109.5° |
C20 | C19 | H14 | 108.2° | 109.5° |
C19 | C20 | H16 | 109.2° | 109.5° |
C19 | C20 | H15 | 109.2° | 109.5° |
C19 | C18 | C17 | 116.2° | 109.2° |
C19 | C18 | H12 | 107.8° | 109.5° |
C19 | C18 | H11 | 107.7° | 109.5° |
C18 | C19 | H13 | 108.2° | 109.5° |
C18 | C19 | H14 | 108.2° | 109.5° |
C20 | N21 | C15 | 111.3° | 111.2° |
N21 | C20 | H16 | 109.2° | 109.5° |
N21 | C20 | H15 | 109.2° | 109.5° |
C20 | N21 | H17 | 109.0° | 111.0° |
O29 | C28 | C27 | 112.9° | 109.4° |
O29 | C28 | H25 | 108.6° | 109.5° |
O29 | C28 | H24 | 108.6° | 109.5° |
C28 | O29 | H26 | 109.5° | 114.0° |
C26 | C23 | C24 | 123.3° | 122.8° |
C26 | C23 | N22 | 119.5° | 122.7° |
C23 | C26 | H20 | 109.5° | 109.4° |
C23 | C26 | H19 | 109.5° | 109.4° |
C23 | C26 | H21 | 109.5° | 109.4° |
C18 | C17 | C15 | 109.4° | 109.3° |
C18 | C17 | H9 | 109.5° | 109.5° |
C18 | C17 | H10 | 109.5° | 109.5° |
C17 | C18 | H12 | 107.8° | 109.6° |
C17 | C18 | H11 | 107.8° | 109.6° |
C28 | C27 | C24 | 111.7° | 109.5° |
C28 | C27 | H22 | 108.9° | 109.5° |
C28 | C27 | H23 | 108.9° | 109.5° |
C27 | C28 | H25 | 108.6° | 109.5° |
C27 | C28 | H24 | 108.6° | 109.4° |
C27 | C24 | C23 | 127.2° | 126.0° |
C27 | C24 | S25 | 126.7° | 126.0° |
C24 | C27 | H22 | 108.9° | 109.5° |
C24 | C27 | H23 | 108.9° | 109.5° |
C24 | C23 | N22 | 117.2° | 114.5° |
C23 | C24 | S25 | 106.1° | 107.9° |
C23 | N22 | C16 | 111.0° | 117.1° |
C24 | S25 | C16 | 92.6° | 90.3° |
N21 | C15 | C17 | 104.4° | 109.5° |
N21 | C15 | C14 | 108.8° | 109.5° |
N21 | C15 | H8 | 108.6° | 109.4° |
C15 | N21 | H17 | 109.0° | 111.0° |
N22 | C16 | S25 | 113.1° | 110.2° |
N22 | C16 | C14 | 121.3° | 125.0° |
C17 | C15 | C14 | 118.4° | 109.4° |
C17 | C15 | H8 | 108.3° | 109.5° |
C15 | C17 | H9 | 109.5° | 109.5° |
C15 | C17 | H10 | 109.5° | 109.5° |
C15 | C14 | C16 | 107.9° | 109.4° |
C15 | C14 | N11 | 111.5° | 109.5° |
C15 | C14 | H7 | 107.4° | 109.5° |
C14 | C15 | H8 | 107.9° | 109.5° |
S25 | C16 | C14 | 125.4° | 124.9° |
C16 | C14 | N11 | 114.2° | 109.4° |
C16 | C14 | H7 | 107.2° | 109.5° |
C14 | N11 | C10 | 121.0° | 120.0° |
C14 | N11 | H6 | 119.5° | 120.0° |
N11 | C14 | H7 | 108.3° | 109.5° |
N11 | C10 | O12 | 120.3° | 120.0° |
N11 | C10 | C09 | 120.2° | 120.0° |
C10 | N11 | H6 | 119.5° | 120.1° |
O12 | C10 | C09 | 119.4° | 120.0° |
C10 | C09 | O13 | 119.9° | 120.0° |
C10 | C09 | N08 | 119.5° | 120.0° |
O13 | C09 | N08 | 120.6° | 120.0° |
C09 | N08 | C04 | 123.7° | 120.0° |
C09 | N08 | H5 | 118.2° | 120.0° |
N08 | C04 | C03 | 125.6° | 120.1° |
N08 | C04 | C05 | 114.4° | 120.0° |
C04 | N08 | H5 | 118.1° | 120.0° |
C04 | C03 | C02 | 119.3° | 119.9° |
C03 | C04 | C05 | 120.0° | 119.9° |
C04 | C03 | H2 | 120.4° | 120.0° |
C03 | C02 | C01 | 120.3° | 120.0° |
C03 | C02 | H1 | 119.8° | 120.0° |
C02 | C03 | H2 | 120.4° | 120.0° |
C04 | C05 | C06 | 120.2° | 119.9° |
C04 | C05 | H3 | 119.9° | 120.1° |
C02 | C01 | C06 | 120.3° | 120.1° |
C02 | C01 | CL1 | 121.3° | 119.9° |
C01 | C02 | H1 | 119.8° | 120.0° |
C05 | C06 | C01 | 119.9° | 120.1° |
C06 | C05 | H3 | 119.9° | 120.0° |
C05 | C06 | H4 | 120.1° | 119.9° |
C06 | C01 | CL1 | 118.4° | 120.0° |
C01 | C06 | H4 | 120.1° | 119.9° |
H9 | C17 | H10 | 109.4° | 109.5° |
H12 | C18 | H11 | 109.5° | 109.5° |
H13 | C19 | H14 | 109.5° | 109.5° |
H16 | C20 | H15 | 109.5° | 109.4° |
H20 | C26 | H19 | 109.5° | 109.5° |
H20 | C26 | H21 | 109.5° | 109.5° |
H19 | C26 | H21 | 109.5° | 109.5° |
H22 | C27 | H23 | 109.5° | 109.4° |
H25 | C28 | H24 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C20 | C19 | C18 | H13 | 120.8° | 119.9° |
C20 | C19 | C18 | H14 | 120.7° | 120.0° |
C19 | C20 | N21 | H16 | 120.1° | 120.1° |
C19 | C20 | N21 | H15 | 120.2° | 120.0° |
C20 | C19 | C18 | C17 | 36.7° | 57.6° |
C19 | C20 | N21 | C15 | 59.4° | 61.7° |
C20 | C19 | C18 | H12 | 84.2° | 177.6° |
C20 | C19 | C18 | H11 | 157.7° | 62.3° |
C20 | C19 | H13 | H14 | 117.6° | 120.1° |
C19 | C20 | H16 | H15 | 119.5° | 120.0° |
C19 | C20 | N21 | H17 | 60.9° | 62.4° |
C18 | C19 | C20 | N21 | 40.1° | 59.2° |
C19 | C18 | C17 | H12 | 121.0° | 119.9° |
C19 | C18 | C17 | H11 | 121.0° | 120.0° |
C19 | C18 | C17 | C15 | 48.8° | 57.7° |
C19 | C18 | C17 | H9 | 168.8° | 62.3° |
C19 | C18 | C17 | H10 | 71.2° | 177.6° |
C19 | C18 | H12 | H11 | 116.9° | 120.1° |
C18 | C19 | H13 | H14 | 117.7° | 120.1° |
C18 | C19 | C20 | H16 | 160.2° | 179.2° |
C18 | C19 | C20 | H15 | 80.1° | 60.9° |
C20 | N21 | C15 | H17 | 120.3° | 124.1° |
C20 | N21 | C15 | C17 | 71.2° | 61.7° |
C20 | N21 | C15 | C14 | 161.5° | 178.3° |
C20 | N21 | C15 | H8 | 44.2° | 58.3° |
N21 | C20 | C19 | H13 | 160.9° | 60.8° |
N21 | C20 | C19 | H14 | 80.7° | 179.1° |
N21 | C20 | H16 | H15 | 119.5° | 119.9° |
O29 | C28 | C27 | H25 | 120.5° | 120.0° |
O29 | C28 | C27 | H24 | 120.5° | 120.0° |
O29 | C28 | C27 | C24 | 176.6° | 180.0° |
O29 | C28 | C27 | H22 | 56.3° | 60.0° |
O29 | C28 | C27 | H23 | 63.0° | 60.0° |
O29 | C28 | H25 | H24 | 118.4° | 120.1° |
C26 | C23 | C24 | C27 | 0.2° | 0.2° |
C26 | C23 | C24 | N22 | 179.3° | 179.8° |
C26 | C23 | C24 | S25 | 179.3° | 180.0° |
C26 | C23 | N22 | C16 | 179.0° | 179.8° |
C23 | C26 | H20 | H19 | 120.0° | 119.9° |
C23 | C26 | H20 | H21 | 120.0° | 120.0° |
C23 | C26 | H19 | H21 | 120.0° | 119.9° |
C18 | C17 | C15 | N21 | 63.2° | 59.2° |
C18 | C17 | C15 | H9 | 120.0° | 120.0° |
C18 | C17 | C15 | H10 | 120.0° | 120.0° |
C18 | C17 | C15 | C14 | 175.6° | 179.2° |
C18 | C17 | C15 | H8 | 52.4° | 60.8° |
C18 | C17 | H9 | H10 | 120.1° | 120.1° |
C17 | C18 | H12 | H11 | 117.0° | 120.2° |
C17 | C18 | C19 | H13 | 157.5° | 62.3° |
C17 | C18 | C19 | H14 | 84.0° | 177.6° |
C28 | C27 | C24 | H22 | 120.3° | 120.1° |
C28 | C27 | C24 | H23 | 120.3° | 120.0° |
C28 | C27 | C24 | C23 | 167.7° | 90.0° |
C28 | C27 | C24 | S25 | 11.3° | 89.8° |
C28 | C27 | H22 | H23 | 119.0° | 120.0° |
C27 | C28 | H25 | H24 | 118.5° | 120.0° |
C27 | C28 | O29 | H26 | 180.0° | 180.0° |
C27 | C24 | C23 | S25 | 179.1° | 179.8° |
C27 | C24 | C23 | N22 | 179.2° | 180.0° |
C27 | C24 | S25 | C16 | 179.6° | 179.9° |
C24 | C27 | H22 | H23 | 119.0° | 120.0° |
C24 | C27 | C28 | H25 | 62.9° | 60.0° |
C24 | C27 | C28 | H24 | 56.1° | 60.0° |
C24 | C23 | N22 | C16 | 1.6° | 0.0° |
C23 | C24 | S25 | C16 | 1.2° | 0.3° |
C24 | C23 | C26 | H20 | 179.3° | 90.1° |
C24 | C23 | C26 | H19 | 59.3° | 150.0° |
C24 | C23 | C26 | H21 | 60.7° | 30.0° |
C23 | C24 | C27 | H22 | 47.4° | 149.9° |
C23 | C24 | C27 | H23 | 72.0° | 30.0° |
N22 | C23 | C24 | S25 | 0.0° | 0.2° |
C23 | N22 | C16 | S25 | 2.6° | 0.2° |
C23 | N22 | C16 | C14 | 176.8° | 180.0° |
N22 | C23 | C26 | H20 | 0.0° | 89.7° |
N22 | C23 | C26 | H19 | 120.0° | 30.2° |
N22 | C23 | C26 | H21 | 120.0° | 150.2° |
C24 | S25 | C16 | N22 | 2.3° | 0.3° |
C24 | S25 | C16 | C14 | 176.2° | 180.0° |
S25 | C24 | C27 | H22 | 131.6° | 30.3° |
S25 | C24 | C27 | H23 | 109.1° | 150.2° |
N21 | C15 | C17 | C14 | 121.2° | 120.0° |
N21 | C15 | C17 | H8 | 115.6° | 120.0° |
N21 | C15 | C14 | H8 | 117.7° | 120.0° |
N21 | C15 | C14 | C16 | 114.0° | 60.0° |
N21 | C15 | C14 | N11 | 119.8° | 179.9° |
N21 | C15 | C14 | H7 | 1.3° | 60.0° |
N21 | C15 | C17 | H9 | 176.8° | 60.8° |
N21 | C15 | C17 | H10 | 56.8° | 179.2° |
C15 | N21 | C20 | H16 | 179.5° | 178.2° |
C15 | N21 | C20 | H15 | 60.8° | 58.3° |
N22 | C16 | C14 | C15 | 85.0° | 75.0° |
N22 | C16 | S25 | C14 | 173.9° | 179.7° |
N22 | C16 | C14 | N11 | 150.5° | 45.0° |
N22 | C16 | C14 | H7 | 30.5° | 165.0° |
C17 | C15 | C14 | H8 | 123.4° | 120.0° |
C17 | C15 | C14 | C16 | 127.1° | 180.0° |
C17 | C15 | C14 | N11 | 0.9° | 60.0° |
C17 | C15 | C14 | H7 | 117.6° | 60.0° |
C15 | C17 | H9 | H10 | 120.0° | 120.1° |
C15 | C17 | C18 | H12 | 72.1° | 177.6° |
C15 | C17 | C18 | H11 | 169.8° | 62.3° |
C17 | C15 | N21 | H17 | 49.1° | 62.4° |
C15 | C14 | C16 | S25 | 88.5° | 105.3° |
C15 | C14 | C16 | N11 | 124.5° | 120.0° |
C15 | C14 | C16 | H7 | 115.4° | 120.0° |
C15 | C14 | N11 | H7 | 117.9° | 120.0° |
C15 | C14 | N11 | C10 | 134.7° | 85.0° |
C15 | C14 | N11 | H6 | 45.3° | 94.9° |
C14 | C15 | C17 | H9 | 55.6° | 59.2° |
C14 | C15 | C17 | H10 | 64.4° | 60.8° |
C14 | C15 | N21 | H17 | 78.3° | 57.6° |
S25 | C16 | C14 | N11 | 36.0° | 134.7° |
S25 | C16 | C14 | H7 | 156.1° | 14.7° |
C16 | C14 | N11 | H7 | 119.4° | 120.0° |
C16 | C14 | N11 | C10 | 102.7° | 155.0° |
C16 | C14 | N11 | H6 | 77.3° | 25.1° |
C16 | C14 | C15 | H8 | 3.6° | 60.0° |
C14 | N11 | C10 | H6 | 180.0° | 179.9° |
C14 | N11 | C10 | O12 | 2.2° | 0.0° |
C14 | N11 | C10 | C09 | 179.4° | 180.0° |
N11 | C14 | C15 | H8 | 122.5° | 60.0° |
N11 | C10 | O12 | C09 | 178.3° | 180.0° |
N11 | C10 | C09 | O13 | 1.9° | 0.0° |
N11 | C10 | C09 | N08 | 178.7° | 180.0° |
C10 | N11 | C14 | H7 | 16.7° | 35.0° |
O12 | C10 | C09 | O13 | 179.7° | 179.9° |
O12 | C10 | C09 | N08 | 0.4° | 0.0° |
O12 | C10 | N11 | H6 | 177.8° | 179.9° |
C10 | C09 | O13 | N08 | 179.4° | 180.0° |
C10 | C09 | N08 | C04 | 179.3° | 174.7° |
C10 | C09 | N08 | H5 | 0.7° | 5.2° |
C09 | C10 | N11 | H6 | 0.6° | 0.1° |
O13 | C09 | N08 | C04 | 1.3° | 5.3° |
O13 | C09 | N08 | H5 | 178.6° | 174.8° |
C09 | N08 | C04 | H5 | 180.0° | 179.9° |
C09 | N08 | C04 | C03 | 19.5° | 33.3° |
C09 | N08 | C04 | C05 | 159.6° | 146.7° |
N08 | C04 | C03 | C05 | 179.0° | 180.0° |
N08 | C04 | C03 | C02 | 179.8° | 180.0° |
N08 | C04 | C05 | C06 | 179.8° | 180.0° |
N08 | C04 | C03 | H2 | 0.2° | 0.0° |
N08 | C04 | C05 | H3 | 0.1° | 0.0° |
C04 | C03 | C02 | H2 | 180.0° | 180.0° |
C04 | C03 | C02 | C01 | 0.6° | 0.0° |
C03 | C04 | C05 | C06 | 0.7° | 0.0° |
C04 | C03 | C02 | H1 | 179.4° | 180.0° |
C03 | C04 | C05 | H3 | 179.3° | 180.0° |
C03 | C04 | N08 | H5 | 160.5° | 146.6° |
C02 | C03 | C04 | C05 | 1.2° | 0.0° |
C03 | C02 | C01 | H1 | 180.0° | 180.0° |
C03 | C02 | C01 | C06 | 0.4° | 0.0° |
C03 | C02 | C01 | CL1 | 179.4° | 179.7° |
C04 | C05 | C06 | H3 | 180.0° | 180.0° |
C04 | C05 | C06 | C01 | 0.3° | 0.0° |
C05 | C04 | C03 | H2 | 178.9° | 180.0° |
C04 | C05 | C06 | H4 | 179.7° | 179.7° |
C05 | C04 | N08 | H5 | 20.5° | 33.4° |
C02 | C01 | C06 | C05 | 0.9° | 0.0° |
C02 | C01 | C06 | CL1 | 179.0° | 179.7° |
C01 | C02 | C03 | H2 | 179.4° | 180.0° |
C02 | C01 | C06 | H4 | 179.1° | 179.7° |
C05 | C06 | C01 | H4 | 180.0° | 179.7° |
C05 | C06 | C01 | CL1 | 179.9° | 179.7° |
C06 | C01 | C02 | H1 | 179.6° | 180.0° |
C01 | C06 | C05 | H3 | 179.7° | 180.0° |
CL1 | C01 | C02 | H1 | 0.6° | 0.3° |
CL1 | C01 | C06 | H4 | 0.1° | 0.0° |
H1 | C02 | C03 | H2 | 0.6° | 0.0° |
H3 | C05 | C06 | H4 | 0.3° | 0.3° |
H6 | N11 | C14 | H7 | 163.2° | 145.1° |
H7 | C14 | C15 | H8 | 119.0° | NaN° |
H8 | C15 | C17 | H9 | 67.6° | 179.2° |
H8 | C15 | C17 | H10 | 172.4° | 59.2° |
H8 | C15 | N21 | H17 | 164.5° | 177.6° |
H9 | C17 | C18 | H12 | 47.9° | 57.6° |
H9 | C17 | C18 | H11 | 70.2° | 177.7° |
H10 | C17 | C18 | H12 | 167.9° | 62.5° |
H10 | C17 | C18 | H11 | 49.8° | 57.7° |
H12 | C18 | C19 | H13 | 36.6° | 57.6° |
H12 | C18 | C19 | H14 | 155.0° | 62.5° |
H11 | C18 | C19 | H13 | 81.5° | 177.7° |
H11 | C18 | C19 | H14 | 37.0° | 57.6° |
H13 | C19 | C20 | H16 | 79.0° | 59.3° |
H13 | C19 | C20 | H15 | 40.7° | 179.2° |
H14 | C19 | C20 | H16 | 39.5° | 60.8° |
H14 | C19 | C20 | H15 | 159.2° | 59.1° |
H16 | C20 | N21 | H17 | 59.3° | 57.7° |
H15 | C20 | N21 | H17 | 178.9° | 177.6° |
H20 | C26 | H19 | H21 | 120.0° | 120.1° |
H22 | C27 | C28 | H25 | 176.8° | 179.9° |
H22 | C27 | C28 | H24 | 64.2° | 60.0° |
H23 | C27 | C28 | H25 | 57.5° | 60.0° |
H23 | C27 | C28 | H24 | 176.5° | 180.0° |
H25 | C28 | O29 | H26 | 59.5° | 60.0° |
H24 | C28 | O29 | H26 | 59.5° | 60.1° |