42G
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C24 | O25 | sing | 1.43Å | 1.38Å | |
C24 | C26 | sing | 1.53Å | 1.53Å | |
C24 | C23 | sing | 1.53Å | 1.51Å | |
C26 | N27 | sing | 1.47Å | 1.46Å | |
C23 | O22 | sing | 1.43Å | 1.40Å | |
C30 | C28 | sing | 1.53Å | 1.51Å | |
C28 | N27 | sing | 1.47Å | 1.44Å | |
C28 | C29 | sing | 1.53Å | 1.52Å | |
O22 | C19 | sing | 1.36Å | 1.40Å | |
C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C19 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
C17 | C16 | doub | 1.40Å | 1.36Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
C16 | C21 | sing | 1.40Å | 1.36Å | Aromatic |
C16 | C14 | sing | 1.48Å | 1.53Å | |
O15 | C14 | doub | 1.22Å | 1.16Å | |
C14 | N13 | sing | 1.35Å | 1.45Å | |
N13 | C12 | sing | 1.46Å | 1.43Å | |
C12 | C11 | sing | 1.53Å | 1.51Å | |
C11 | C04 | sing | 1.51Å | 1.51Å | |
C04 | C03 | doub | 1.38Å | 1.36Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.35Å | Aromatic |
C03 | C02 | sing | 1.38Å | 1.36Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.36Å | Aromatic |
C02 | C01 | doub | 1.38Å | 1.35Å | Aromatic |
C06 | C01 | sing | 1.38Å | 1.36Å | Aromatic |
C01 | S07 | sing | 1.76Å | 1.83Å | |
N10 | S07 | sing | 1.66Å | 1.68Å | |
O09 | S07 | doub | 1.42Å | 1.39Å | |
S07 | O08 | doub | 1.42Å | 1.42Å | |
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 | |
N10 | H5 | sing | 0.97Å | 1.00Å | |
N10 | H6 | sing | 0.97Å | 1.00Å | |
C11 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
N13 | H11 | sing | 0.97Å | 1.00Å | |
C17 | H12 | sing | 1.08Å | 1.08Å | |
C18 | H13 | sing | 1.08Å | 1.08Å | |
C20 | H14 | sing | 1.08Å | 1.08Å | |
C21 | H15 | sing | 1.08Å | 1.08Å | |
C23 | H16 | sing | 1.09Å | 1.10Å | |
C23 | H17 | sing | 1.09Å | 1.10Å | |
C24 | H18 | sing | 1.09Å | 1.10Å | |
O25 | H19 | sing | 0.97Å | 0.95Å | |
C26 | H20 | sing | 1.09Å | 1.10Å | |
C26 | H21 | sing | 1.09Å | 1.10Å | |
N27 | H22 | sing | 1.01Å | 1.00Å | |
C28 | H24 | sing | 1.09Å | 1.10Å | |
C29 | H25 | sing | 1.09Å | 1.10Å | |
C29 | H26 | sing | 1.09Å | 1.10Å | |
C29 | H27 | sing | 1.09Å | 1.10Å | |
C30 | H28 | sing | 1.09Å | 1.10Å | |
C30 | H29 | sing | 1.09Å | 1.10Å | |
C30 | H30 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O25 | C24 | C26 | 113.2° | 109.5° |
O25 | C24 | C23 | 109.0° | 109.5° |
O25 | C24 | H18 | 110.3° | 109.5° |
C24 | O25 | H19 | 109.5° | 114.0° |
C26 | C24 | C23 | 107.6° | 109.4° |
C24 | C26 | N27 | 117.7° | 109.5° |
C26 | C24 | H18 | 108.3° | 109.5° |
C24 | C26 | H20 | 107.4° | 109.4° |
C24 | C26 | H21 | 107.4° | 109.5° |
C24 | C23 | O22 | 110.5° | 109.5° |
C24 | C23 | H16 | 109.2° | 109.5° |
C24 | C23 | H17 | 109.2° | 109.5° |
C23 | C24 | H18 | 108.5° | 109.5° |
C26 | N27 | C28 | 106.2° | 111.0° |
N27 | C26 | H20 | 107.4° | 109.4° |
N27 | C26 | H21 | 107.4° | 109.5° |
C26 | N27 | H22 | 110.3° | 110.9° |
C23 | O22 | C19 | 113.0° | 117.0° |
O22 | C23 | H16 | 109.2° | 109.4° |
O22 | C23 | H17 | 109.2° | 109.4° |
C30 | C28 | N27 | 116.9° | 109.4° |
C30 | C28 | C29 | 108.2° | 109.5° |
C30 | C28 | H24 | 104.4° | 109.5° |
C28 | C30 | H28 | 109.5° | 109.5° |
C28 | C30 | H29 | 109.5° | 109.4° |
C28 | C30 | H30 | 109.5° | 109.5° |
N27 | C28 | C29 | 116.3° | 109.5° |
C28 | N27 | H22 | 110.3° | 111.0° |
N27 | C28 | H24 | 105.1° | 109.5° |
C29 | C28 | H24 | 104.3° | 109.5° |
C28 | C29 | H25 | 109.5° | 109.5° |
C28 | C29 | H26 | 109.5° | 109.5° |
C28 | C29 | H27 | 109.5° | 109.4° |
O22 | C19 | C18 | 120.3° | 119.9° |
O22 | C19 | C20 | 121.5° | 119.9° |
C19 | C18 | C17 | 120.7° | 120.1° |
C18 | C19 | C20 | 118.3° | 120.2° |
C19 | C18 | H13 | 119.6° | 119.9° |
C18 | C17 | C16 | 120.7° | 119.9° |
C18 | C17 | H12 | 119.6° | 120.0° |
C17 | C18 | H13 | 119.6° | 120.0° |
C19 | C20 | C21 | 120.4° | 120.1° |
C19 | C20 | H14 | 119.8° | 119.9° |
C17 | C16 | C21 | 119.2° | 119.8° |
C17 | C16 | C14 | 122.9° | 120.2° |
C16 | C17 | H12 | 119.7° | 120.0° |
C20 | C21 | C16 | 120.5° | 119.9° |
C21 | C20 | H14 | 119.8° | 120.0° |
C20 | C21 | H15 | 119.7° | 120.0° |
C21 | C16 | C14 | 117.4° | 120.0° |
C16 | C21 | H15 | 119.7° | 120.1° |
C16 | C14 | O15 | 125.9° | 120.1° |
C16 | C14 | N13 | 110.9° | 120.0° |
O15 | C14 | N13 | 122.6° | 120.0° |
C14 | N13 | C12 | 121.4° | 120.0° |
C14 | N13 | H11 | 119.3° | 120.0° |
N13 | C12 | C11 | 112.7° | 109.4° |
N13 | C12 | H9 | 108.6° | 109.5° |
N13 | C12 | H10 | 108.6° | 109.5° |
C12 | N13 | H11 | 119.3° | 120.0° |
C12 | C11 | C04 | 103.4° | 109.4° |
C12 | C11 | H7 | 111.0° | 109.5° |
C12 | C11 | H8 | 111.0° | 109.5° |
C11 | C12 | H9 | 108.6° | 109.5° |
C11 | C12 | H10 | 108.7° | 109.5° |
C11 | C04 | C03 | 120.4° | 120.0° |
C11 | C04 | C05 | 118.2° | 120.0° |
C04 | C11 | H7 | 111.0° | 109.4° |
C04 | C11 | H8 | 110.9° | 109.5° |
C03 | C04 | C05 | 121.3° | 120.0° |
C04 | C03 | C02 | 118.6° | 120.0° |
C04 | C03 | H2 | 120.7° | 120.0° |
C04 | C05 | C06 | 119.9° | 120.0° |
C04 | C05 | H3 | 120.1° | 120.0° |
C03 | C02 | C01 | 120.2° | 120.0° |
C03 | C02 | H1 | 119.9° | 120.0° |
C02 | C03 | H2 | 120.7° | 120.0° |
C05 | C06 | C01 | 118.8° | 120.0° |
C06 | C05 | H3 | 120.0° | 120.0° |
C05 | C06 | H4 | 120.6° | 120.0° |
C02 | C01 | C06 | 121.2° | 120.0° |
C02 | C01 | S07 | 120.5° | 120.0° |
C01 | C02 | H1 | 119.9° | 120.0° |
C06 | C01 | S07 | 118.3° | 120.0° |
C01 | C06 | H4 | 120.6° | 120.0° |
C01 | S07 | N10 | 108.3° | 107.3° |
C01 | S07 | O09 | 105.1° | 106.4° |
C01 | S07 | O08 | 108.8° | 106.4° |
N10 | S07 | O09 | 115.3° | 106.4° |
N10 | S07 | O08 | 107.2° | 106.4° |
S07 | N10 | H5 | 109.5° | 120.0° |
S07 | N10 | H6 | 109.5° | 120.1° |
O09 | S07 | O08 | 111.9° | 123.1° |
H5 | N10 | H6 | 109.4° | 120.0° |
H7 | C11 | H8 | 109.5° | 109.5° |
H9 | C12 | H10 | 109.5° | 109.5° |
H16 | C23 | H17 | 109.5° | 109.5° |
H20 | C26 | H21 | 109.5° | 109.5° |
H25 | C29 | H26 | 109.5° | 109.5° |
H25 | C29 | H27 | 109.4° | 109.5° |
H26 | C29 | H27 | 109.5° | 109.5° |
H28 | C30 | H29 | 109.5° | 109.5° |
H28 | C30 | H30 | 109.5° | 109.5° |
H29 | C30 | H30 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O25 | C24 | C26 | C23 | 120.4° | 120.0° |
O25 | C24 | C26 | H18 | 122.6° | 120.0° |
O25 | C24 | C23 | H18 | 120.0° | 120.0° |
O25 | C24 | C26 | N27 | 37.8° | 65.0° |
O25 | C24 | C23 | O22 | 75.1° | 65.0° |
O25 | C24 | C23 | H16 | 164.8° | 175.0° |
O25 | C24 | C23 | H17 | 45.1° | 55.0° |
O25 | C24 | C26 | H20 | 83.4° | 175.0° |
O25 | C24 | C26 | H21 | 159.0° | 55.0° |
C26 | C24 | C23 | H18 | 116.9° | 120.0° |
C24 | C26 | N27 | H20 | 121.2° | 119.9° |
C24 | C26 | N27 | H21 | 121.2° | 120.0° |
C26 | C24 | C23 | O22 | 48.0° | 175.0° |
C24 | C26 | N27 | C28 | 103.3° | 180.0° |
C26 | C24 | C23 | H16 | 72.2° | 55.1° |
C26 | C24 | C23 | H17 | 168.1° | 65.0° |
C26 | C24 | O25 | H19 | 180.0° | 60.0° |
C24 | C26 | H20 | H21 | 116.3° | 120.0° |
C24 | C26 | N27 | H22 | 137.2° | 56.1° |
C23 | C24 | C26 | N27 | 82.6° | 175.0° |
C24 | C23 | O22 | H16 | 120.1° | 120.0° |
C24 | C23 | O22 | H17 | 120.2° | 120.0° |
C24 | C23 | O22 | C19 | 153.0° | 180.0° |
C24 | C23 | H16 | H17 | 119.5° | 120.1° |
C23 | C24 | O25 | H19 | 60.4° | 60.0° |
C23 | C24 | C26 | H20 | 156.2° | 55.0° |
C23 | C24 | C26 | H21 | 38.6° | 65.0° |
C26 | N27 | C28 | C30 | 103.8° | 85.0° |
C26 | N27 | C28 | H22 | 119.5° | 123.9° |
C26 | N27 | C28 | C29 | 126.2° | 155.0° |
N27 | C26 | C24 | H18 | 160.4° | 55.0° |
N27 | C26 | H20 | H21 | 116.2° | 120.0° |
C26 | N27 | C28 | H24 | 11.4° | 34.9° |
C23 | O22 | C19 | C18 | 55.1° | 180.0° |
C23 | O22 | C19 | C20 | 125.4° | 0.0° |
O22 | C23 | H16 | H17 | 119.5° | 119.9° |
O22 | C23 | C24 | H18 | 164.9° | 55.0° |
C30 | C28 | N27 | C29 | 130.0° | 120.0° |
C30 | C28 | N27 | H24 | 115.2° | 119.9° |
C30 | C28 | C29 | H24 | 110.7° | 120.0° |
C30 | C28 | N27 | H22 | 136.7° | 151.1° |
C30 | C28 | C29 | H25 | 180.0° | 60.0° |
C30 | C28 | C29 | H26 | 60.0° | 60.0° |
C30 | C28 | C29 | H27 | 60.0° | 180.0° |
C28 | C30 | H28 | H29 | 120.0° | 120.0° |
C28 | C30 | H28 | H30 | 120.0° | 120.0° |
C28 | C30 | H29 | H30 | 120.0° | 120.0° |
N27 | C28 | C29 | H24 | 115.2° | 120.0° |
C28 | N27 | C26 | H20 | 17.9° | 60.1° |
C28 | N27 | C26 | H21 | 135.5° | 59.9° |
N27 | C28 | C29 | H25 | 46.0° | 59.9° |
N27 | C28 | C29 | H26 | 74.0° | 180.0° |
N27 | C28 | C29 | H27 | 166.0° | 60.0° |
N27 | C28 | C30 | H28 | 180.0° | 60.0° |
N27 | C28 | C30 | H29 | 60.0° | 180.0° |
N27 | C28 | C30 | H30 | 60.0° | 60.0° |
C29 | C28 | N27 | H22 | 6.7° | 31.1° |
C28 | C29 | H25 | H26 | 120.0° | 120.0° |
C28 | C29 | H25 | H27 | 120.0° | 120.0° |
C28 | C29 | H26 | H27 | 120.0° | 120.0° |
C29 | C28 | C30 | H28 | 46.3° | 180.0° |
C29 | C28 | C30 | H29 | 73.7° | 60.0° |
C29 | C28 | C30 | H30 | 166.3° | 60.0° |
O22 | C19 | C18 | C20 | 179.5° | 180.0° |
O22 | C19 | C18 | C17 | 179.1° | 180.0° |
O22 | C19 | C20 | C21 | 178.3° | 180.0° |
O22 | C19 | C18 | H13 | 0.9° | 0.0° |
O22 | C19 | C20 | H14 | 1.7° | 0.0° |
C19 | O22 | C23 | H16 | 86.8° | 60.0° |
C19 | O22 | C23 | H17 | 32.9° | 60.0° |
C19 | C18 | C17 | H13 | 180.0° | 180.0° |
C19 | C18 | C17 | C16 | 2.8° | 0.0° |
C18 | C19 | C20 | C21 | 2.2° | 0.0° |
C19 | C18 | C17 | H12 | 177.2° | 180.0° |
C18 | C19 | C20 | H14 | 177.8° | 180.0° |
C17 | C18 | C19 | C20 | 1.4° | 0.0° |
C18 | C17 | C16 | H12 | 180.0° | 180.0° |
C18 | C17 | C16 | C21 | 4.9° | 0.0° |
C18 | C17 | C16 | C14 | 176.3° | 179.7° |
C19 | C20 | C21 | H14 | 180.0° | 179.9° |
C19 | C20 | C21 | C16 | 4.5° | 0.0° |
C20 | C19 | C18 | H13 | 178.6° | 180.0° |
C19 | C20 | C21 | H15 | 175.6° | 179.8° |
C17 | C16 | C21 | C20 | 5.7° | 0.0° |
C17 | C16 | C21 | C14 | 171.8° | 179.8° |
C17 | C16 | C14 | O15 | 9.4° | 179.7° |
C17 | C16 | C14 | N13 | 179.2° | 0.2° |
C16 | C17 | C18 | H13 | 177.2° | 180.0° |
C17 | C16 | C21 | H15 | 174.3° | 179.8° |
C20 | C21 | C16 | H15 | 180.0° | 179.7° |
C20 | C21 | C16 | C14 | 177.6° | 179.7° |
C21 | C16 | C14 | O15 | 162.1° | 0.0° |
C21 | C16 | C14 | N13 | 9.3° | 180.0° |
C21 | C16 | C17 | H12 | 175.1° | 180.0° |
C16 | C21 | C20 | H14 | 175.6° | 180.0° |
C16 | C14 | O15 | N13 | 170.5° | 180.0° |
C16 | C14 | N13 | C12 | 176.2° | 180.0° |
C16 | C14 | N13 | H11 | 3.8° | 0.1° |
C14 | C16 | C17 | H12 | 3.7° | 0.2° |
C14 | C16 | C21 | H15 | 2.5° | 0.0° |
O15 | C14 | N13 | C12 | 4.4° | 0.0° |
O15 | C14 | N13 | H11 | 175.6° | 180.0° |
C14 | N13 | C12 | H11 | 180.0° | 180.0° |
C14 | N13 | C12 | C11 | 167.8° | 180.0° |
C14 | N13 | C12 | H9 | 47.4° | 60.0° |
C14 | N13 | C12 | H10 | 71.7° | 60.0° |
N13 | C12 | C11 | H9 | 120.5° | 120.0° |
N13 | C12 | C11 | H10 | 120.5° | 120.0° |
N13 | C12 | C11 | C04 | 175.0° | 180.0° |
N13 | C12 | C11 | H7 | 65.9° | 60.0° |
N13 | C12 | C11 | H8 | 56.0° | 60.0° |
N13 | C12 | H9 | H10 | 118.5° | 120.0° |
C12 | C11 | C04 | H7 | 119.0° | 119.9° |
C12 | C11 | C04 | H8 | 119.0° | 120.0° |
C12 | C11 | C04 | C03 | 125.2° | 90.0° |
C12 | C11 | C04 | C05 | 53.0° | 90.0° |
C12 | C11 | H7 | H8 | 122.8° | 120.1° |
C11 | C12 | H9 | H10 | 118.5° | 120.0° |
C11 | C12 | N13 | H11 | 12.2° | 0.0° |
C11 | C04 | C03 | C05 | 178.2° | 180.0° |
C11 | C04 | C03 | C02 | 179.6° | 180.0° |
C11 | C04 | C05 | C06 | 179.2° | 179.7° |
C11 | C04 | C03 | H2 | 0.4° | 0.0° |
C11 | C04 | C05 | H3 | 0.8° | 0.0° |
C04 | C11 | H7 | H8 | 122.8° | 120.0° |
C04 | C11 | C12 | H9 | 54.6° | 60.0° |
C04 | C11 | C12 | H10 | 64.5° | 60.0° |
C04 | C03 | C02 | H2 | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 0.9° | 0.3° |
C04 | C03 | C02 | C01 | 0.7° | 0.0° |
C04 | C03 | C02 | H1 | 179.3° | 179.9° |
C03 | C04 | C05 | H3 | 179.0° | 180.0° |
C03 | C04 | C11 | H7 | 6.2° | 150.1° |
C03 | C04 | C11 | H8 | 115.8° | 30.0° |
C05 | C04 | C03 | C02 | 1.4° | 0.1° |
C04 | C05 | C06 | H3 | 180.0° | 179.7° |
C04 | C05 | C06 | C01 | 0.3° | 0.6° |
C05 | C04 | C03 | H2 | 178.6° | 180.0° |
C04 | C05 | C06 | H4 | 179.7° | 179.9° |
C05 | C04 | C11 | H7 | 172.1° | 30.0° |
C05 | C04 | C11 | H8 | 66.0° | 150.0° |
C03 | C02 | C01 | H1 | 180.0° | 179.9° |
C03 | C02 | C01 | C06 | 0.5° | 0.3° |
C03 | C02 | C01 | S07 | 179.6° | 180.0° |
C05 | C06 | C01 | C02 | 1.0° | 0.6° |
C05 | C06 | C01 | H4 | 180.0° | 179.3° |
C05 | C06 | C01 | S07 | 179.1° | 179.7° |
C02 | C01 | C06 | S07 | 179.8° | 179.7° |
C02 | C01 | S07 | N10 | 39.8° | 90.0° |
C02 | C01 | S07 | O09 | 163.6° | 23.5° |
C02 | C01 | S07 | O08 | 76.4° | 156.5° |
C01 | C02 | C03 | H2 | 179.3° | 179.9° |
C02 | C01 | C06 | H4 | 179.0° | 180.0° |
C06 | C01 | S07 | N10 | 140.0° | 90.3° |
C06 | C01 | S07 | O09 | 16.3° | 156.2° |
C06 | C01 | S07 | O08 | 103.8° | 23.2° |
C06 | C01 | C02 | H1 | 179.4° | 179.7° |
C01 | C06 | C05 | H3 | 179.7° | 179.7° |
C01 | S07 | N10 | O09 | 117.4° | 113.5° |
C01 | S07 | N10 | O08 | 117.3° | 113.6° |
C01 | S07 | O09 | O08 | 118.0° | 123.0° |
S07 | C01 | C02 | H1 | 0.4° | 0.0° |
S07 | C01 | C06 | H4 | 0.9° | 0.3° |
C01 | S07 | N10 | H5 | 180.0° | 0.1° |
C01 | S07 | N10 | H6 | 60.0° | 180.0° |
N10 | S07 | O09 | O08 | 122.8° | 122.9° |
S07 | N10 | H5 | H6 | 120.0° | 179.9° |
O09 | S07 | N10 | H5 | 62.6° | 113.6° |
O09 | S07 | N10 | H6 | 57.4° | 66.5° |
O08 | S07 | N10 | H5 | 62.7° | 113.5° |
O08 | S07 | N10 | H6 | 177.3° | 66.4° |
H1 | C02 | C03 | H2 | 0.7° | 0.0° |
H3 | C05 | C06 | H4 | 0.3° | 0.3° |
H7 | C11 | C12 | H9 | 173.6° | 180.0° |
H7 | C11 | C12 | H10 | 54.5° | 59.9° |
H8 | C11 | C12 | H9 | 64.5° | 59.9° |
H8 | C11 | C12 | H10 | 176.5° | 180.0° |
H9 | C12 | N13 | H11 | 132.7° | 120.0° |
H10 | C12 | N13 | H11 | 108.3° | 120.0° |
H12 | C17 | C18 | H13 | 2.8° | 0.0° |
H14 | C20 | C21 | H15 | 4.4° | 0.3° |
H16 | C23 | C24 | H18 | 44.7° | 64.9° |
H17 | C23 | C24 | H18 | 75.0° | 175.0° |
H18 | C24 | O25 | H19 | 58.6° | 180.0° |
H18 | C24 | C26 | H20 | 39.2° | 64.9° |
H18 | C24 | C26 | H21 | 78.4° | 175.0° |
H20 | C26 | N27 | H22 | 101.6° | 176.0° |
H21 | C26 | N27 | H22 | 16.0° | 64.0° |
H22 | N27 | C28 | H24 | 108.1° | 89.0° |
H24 | C28 | C29 | H25 | 69.2° | 180.0° |
H24 | C28 | C29 | H26 | 170.7° | 60.0° |
H24 | C28 | C29 | H27 | 50.7° | 60.0° |
H24 | C28 | C30 | H28 | 64.4° | 59.9° |
H24 | C28 | C30 | H29 | 175.6° | 60.1° |
H24 | C28 | C30 | H30 | 55.6° | 180.0° |
H25 | C29 | H26 | H27 | 119.9° | 120.0° |
H28 | C30 | H29 | H30 | 120.0° | 120.0° |