OKY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O10 | S09 | doub | 1.42Å | 1.51Å | |
C18 | C16 | sing | 1.51Å | 1.52Å | |
C18 | C19 | sing | 1.54Å | 1.49Å | |
C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
C17 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
S09 | O11 | doub | 1.42Å | 1.47Å | |
S09 | C12 | sing | 1.76Å | 1.83Å | |
S09 | N06 | sing | 1.66Å | 1.77Å | |
C16 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
C19 | N20 | sing | 1.47Å | 1.45Å | |
C12 | C13 | doub | 1.38Å | 1.44Å | Aromatic |
C15 | N20 | sing | 1.40Å | 1.50Å | |
C15 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
N20 | C21 | sing | 1.35Å | 1.44Å | |
N06 | C07 | sing | 1.47Å | 1.48Å | |
N06 | C05 | sing | 1.47Å | 1.48Å | |
C07 | C08 | sing | 1.53Å | 1.52Å | |
C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C21 | C23 | sing | 1.51Å | 1.56Å | |
C21 | O22 | doub | 1.21Å | 1.15Å | |
C08 | N03 | sing | 1.47Å | 1.47Å | |
C05 | C04 | sing | 1.53Å | 1.52Å | |
N03 | C04 | sing | 1.47Å | 1.47Å | |
N03 | C02 | sing | 1.40Å | 1.46Å | |
F30 | C29 | sing | 1.40Å | 1.40Å | |
C24 | C02 | doub | 1.39Å | 1.41Å | Aromatic |
C24 | C25 | sing | 1.38Å | 1.37Å | Aromatic |
C02 | C01 | sing | 1.39Å | 1.36Å | Aromatic |
F32 | C29 | sing | 1.40Å | 1.36Å | |
C29 | C25 | sing | 1.51Å | 1.46Å | |
C29 | F31 | sing | 1.40Å | 1.36Å | |
C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
C01 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
C27 | CL28 | sing | 1.74Å | 1.79Å | |
C13 | H1 | sing | 1.08Å | 1.08Å | |
C17 | H2 | sing | 1.08Å | 1.08Å | |
C24 | H3 | sing | 1.08Å | 1.08Å | |
C26 | H4 | sing | 1.08Å | 1.08Å | |
C01 | H5 | sing | 1.08Å | 1.08Å | |
C04 | H6 | sing | 1.09Å | 1.10Å | |
C04 | H7 | sing | 1.09Å | 1.10Å | |
C05 | H8 | sing | 1.09Å | 1.10Å | |
C05 | H9 | sing | 1.09Å | 1.10Å | |
C07 | H10 | sing | 1.09Å | 1.10Å | |
C07 | H11 | sing | 1.09Å | 1.10Å | |
C08 | H12 | sing | 1.09Å | 1.10Å | |
C08 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
C19 | H16 | sing | 1.09Å | 1.10Å | |
C23 | H17 | sing | 1.09Å | 1.10Å | |
C23 | H18 | sing | 1.09Å | 1.10Å | |
C23 | H19 | sing | 1.09Å | 1.10Å | |
C18 | H20 | sing | 1.09Å | 1.10Å | |
C19 | H21 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O10 | S09 | O11 | 103.2° | 123.2° |
O10 | S09 | C12 | 112.4° | 106.4° |
O10 | S09 | N06 | 113.1° | 106.4° |
C16 | C18 | C19 | 106.9° | 104.6° |
C18 | C16 | C17 | 131.6° | 131.0° |
C18 | C16 | C15 | 108.4° | 108.5° |
C16 | C18 | H15 | 110.1° | 110.5° |
C16 | C18 | H20 | 110.1° | 110.4° |
C18 | C19 | N20 | 107.4° | 105.2° |
C19 | C18 | H15 | 110.1° | 110.4° |
C18 | C19 | H16 | 110.0° | 110.2° |
C19 | C18 | H20 | 110.1° | 110.4° |
C18 | C19 | H21 | 110.0° | 110.3° |
C16 | C17 | C12 | 119.7° | 120.1° |
C17 | C16 | C15 | 120.1° | 120.5° |
C16 | C17 | H2 | 120.2° | 120.0° |
C17 | C12 | S09 | 120.5° | 120.1° |
C17 | C12 | C13 | 120.6° | 119.8° |
C12 | C17 | H2 | 120.2° | 119.9° |
O11 | S09 | C12 | 110.7° | 106.4° |
O11 | S09 | N06 | 109.0° | 106.4° |
C12 | S09 | N06 | 108.4° | 107.2° |
S09 | C12 | C13 | 118.9° | 120.1° |
S09 | N06 | C07 | 116.9° | 120.9° |
S09 | N06 | C05 | 114.9° | 120.9° |
C16 | C15 | N20 | 108.5° | 111.6° |
C16 | C15 | C14 | 120.0° | 119.0° |
C19 | N20 | C15 | 108.8° | 110.1° |
C19 | N20 | C21 | 125.3° | 125.0° |
N20 | C19 | H16 | 110.0° | 111.3° |
N20 | C19 | H21 | 110.0° | 109.4° |
C12 | C13 | C14 | 119.7° | 120.2° |
C12 | C13 | H1 | 120.1° | 119.9° |
N20 | C15 | C14 | 131.5° | 129.4° |
C15 | N20 | C21 | 125.9° | 124.9° |
C15 | C14 | C13 | 120.0° | 120.3° |
C15 | C14 | H14 | 120.0° | 119.8° |
N20 | C21 | C23 | 119.5° | 120.0° |
N20 | C21 | O22 | 120.5° | 120.0° |
C07 | N06 | C05 | 108.4° | 118.2° |
N06 | C07 | C08 | 114.1° | 108.5° |
N06 | C07 | H10 | 108.3° | 109.7° |
N06 | C07 | H11 | 108.3° | 109.8° |
N06 | C05 | C04 | 116.0° | 108.5° |
N06 | C05 | H8 | 107.8° | 109.7° |
N06 | C05 | H9 | 107.8° | 109.8° |
C07 | C08 | N03 | 109.9° | 109.3° |
C08 | C07 | H10 | 108.3° | 109.6° |
C08 | C07 | H11 | 108.3° | 109.7° |
C07 | C08 | H12 | 109.3° | 109.5° |
C07 | C08 | H13 | 109.3° | 109.5° |
C14 | C13 | H1 | 120.1° | 119.9° |
C13 | C14 | H14 | 120.0° | 119.9° |
C23 | C21 | O22 | 120.0° | 120.0° |
C21 | C23 | H17 | 109.5° | 109.5° |
C21 | C23 | H18 | 109.5° | 109.5° |
C21 | C23 | H19 | 109.5° | 109.5° |
C08 | N03 | C04 | 104.8° | 111.3° |
C08 | N03 | C02 | 121.6° | 111.0° |
N03 | C08 | H12 | 109.3° | 109.5° |
N03 | C08 | H13 | 109.3° | 109.5° |
C05 | C04 | N03 | 110.5° | 109.3° |
C05 | C04 | H6 | 109.2° | 109.5° |
C05 | C04 | H7 | 109.2° | 109.4° |
C04 | C05 | H8 | 107.8° | 109.7° |
C04 | C05 | H9 | 107.8° | 109.6° |
C04 | N03 | C02 | 121.0° | 111.0° |
N03 | C04 | H6 | 109.2° | 109.6° |
N03 | C04 | H7 | 109.2° | 109.5° |
N03 | C02 | C24 | 119.8° | 120.1° |
N03 | C02 | C01 | 119.6° | 120.1° |
F30 | C29 | F32 | 109.6° | 109.5° |
F30 | C29 | C25 | 109.1° | 109.5° |
F30 | C29 | F31 | 109.6° | 109.5° |
C02 | C24 | C25 | 119.5° | 120.0° |
C24 | C02 | C01 | 120.6° | 119.8° |
C02 | C24 | H3 | 120.2° | 120.0° |
C24 | C25 | C29 | 118.9° | 120.0° |
C24 | C25 | C26 | 120.3° | 120.1° |
C25 | C24 | H3 | 120.2° | 120.0° |
C02 | C01 | C27 | 119.7° | 119.9° |
C02 | C01 | H5 | 120.1° | 120.0° |
F32 | C29 | C25 | 109.0° | 109.5° |
F32 | C29 | F31 | 110.0° | 109.5° |
C25 | C29 | F31 | 109.5° | 109.5° |
C29 | C25 | C26 | 120.8° | 120.0° |
C25 | C26 | C27 | 119.7° | 120.1° |
C25 | C26 | H4 | 120.2° | 119.9° |
C01 | C27 | C26 | 120.1° | 120.1° |
C01 | C27 | CL28 | 119.0° | 120.0° |
C27 | C01 | H5 | 120.1° | 120.1° |
C26 | C27 | CL28 | 120.9° | 120.0° |
C27 | C26 | H4 | 120.2° | 120.0° |
H6 | C04 | H7 | 109.5° | 109.5° |
H8 | C05 | H9 | 109.5° | 109.6° |
H10 | C07 | H11 | 109.4° | 109.6° |
H12 | C08 | H13 | 109.5° | 109.6° |
H15 | C18 | H20 | 109.5° | 110.5° |
H16 | C19 | H21 | 109.5° | 110.3° |
H17 | C23 | H18 | 109.5° | 109.5° |
H17 | C23 | H19 | 109.5° | 109.5° |
H18 | C23 | H19 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O10 | S09 | C12 | C17 | 38.1° | 156.4° |
O10 | S09 | O11 | C12 | 120.4° | 123.0° |
O10 | S09 | O11 | N06 | 120.5° | 122.9° |
O10 | S09 | C12 | N06 | 125.7° | 113.5° |
O10 | S09 | C12 | C13 | 142.5° | 23.5° |
O10 | S09 | N06 | C07 | 65.9° | 23.5° |
O10 | S09 | N06 | C05 | 165.5° | 156.4° |
C16 | C18 | C19 | H15 | 119.6° | 118.8° |
C16 | C18 | C19 | H20 | 119.6° | 118.7° |
C18 | C16 | C17 | C15 | 179.7° | 179.2° |
C18 | C16 | C17 | C12 | 180.0° | 179.9° |
C16 | C18 | C19 | N20 | 1.2° | 1.1° |
C18 | C16 | C15 | N20 | 0.2° | 0.0° |
C18 | C16 | C15 | C14 | 180.0° | 179.9° |
C18 | C16 | C17 | H2 | 0.0° | 0.8° |
C16 | C18 | H15 | H20 | 121.2° | 122.4° |
C16 | C18 | C19 | H16 | 118.5° | 119.0° |
C16 | C18 | C19 | H21 | 120.9° | 118.9° |
C19 | C18 | C16 | C17 | 179.4° | 180.0° |
C19 | C18 | C16 | C15 | 0.9° | 0.7° |
C18 | C19 | N20 | H16 | 119.7° | 119.4° |
C18 | C19 | N20 | H21 | 119.7° | 118.5° |
C18 | C19 | N20 | C15 | 1.1° | 1.1° |
C18 | C19 | N20 | C21 | 179.2° | 179.6° |
C19 | C18 | H15 | H20 | 121.2° | 122.4° |
C18 | C19 | H16 | H21 | 120.9° | 122.1° |
C16 | C17 | C12 | H2 | 180.0° | 179.1° |
C16 | C17 | C12 | S09 | 179.8° | 179.4° |
C16 | C17 | C12 | C13 | 0.4° | 0.6° |
C17 | C16 | C15 | N20 | 180.0° | 179.4° |
C17 | C16 | C15 | C14 | 0.2° | 0.6° |
C17 | C16 | C18 | H15 | 59.8° | 61.2° |
C17 | C16 | C18 | H20 | 61.0° | 61.3° |
C17 | C12 | S09 | O11 | 153.0° | 23.5° |
C17 | C12 | S09 | C13 | 179.4° | 180.0° |
C17 | C12 | S09 | N06 | 87.5° | 90.0° |
C12 | C17 | C16 | C15 | 0.3° | 0.9° |
C17 | C12 | C13 | C14 | 0.5° | 0.0° |
C17 | C12 | C13 | H1 | 179.5° | 179.7° |
O11 | S09 | C12 | N06 | 119.5° | 113.5° |
O11 | S09 | C12 | C13 | 27.7° | 156.5° |
O11 | S09 | N06 | C07 | 179.9° | 156.5° |
O11 | S09 | N06 | C05 | 51.3° | 23.5° |
C12 | S09 | N06 | C07 | 59.4° | 90.0° |
C12 | S09 | N06 | C05 | 69.3° | 90.0° |
S09 | C12 | C13 | C14 | 179.9° | 180.0° |
S09 | C12 | C13 | H1 | 0.1° | 0.3° |
S09 | C12 | C17 | H2 | 0.2° | 0.4° |
N06 | S09 | C12 | C13 | 91.8° | 90.0° |
S09 | N06 | C07 | C05 | 131.8° | 180.0° |
S09 | N06 | C07 | C08 | 179.0° | 128.8° |
S09 | N06 | C05 | C04 | 178.0° | 128.8° |
S09 | N06 | C05 | H8 | 61.1° | 111.5° |
S09 | N06 | C05 | H9 | 57.1° | 9.0° |
S09 | N06 | C07 | H10 | 58.3° | 9.1° |
S09 | N06 | C07 | H11 | 60.3° | 111.4° |
C16 | C15 | N20 | C19 | 0.5° | 0.7° |
C16 | C15 | N20 | C14 | 179.8° | 180.0° |
C16 | C15 | N20 | C21 | 179.8° | 180.0° |
C16 | C15 | C14 | C13 | 0.3° | 0.0° |
C15 | C16 | C17 | H2 | 179.7° | 180.0° |
C16 | C15 | C14 | H14 | 179.7° | 180.0° |
C15 | C16 | C18 | H15 | 120.5° | 119.5° |
C15 | C16 | C18 | H20 | 118.7° | 118.0° |
C19 | N20 | C15 | C21 | 179.7° | 179.3° |
C19 | N20 | C15 | C14 | 179.2° | 179.3° |
C19 | N20 | C21 | C23 | 0.2° | 0.8° |
C19 | N20 | C21 | O22 | 179.8° | 179.2° |
N20 | C19 | C18 | H15 | 120.8° | 119.9° |
N20 | C19 | H16 | H21 | 121.0° | 121.6° |
N20 | C19 | C18 | H20 | 118.4° | 117.6° |
C12 | C13 | C14 | C15 | 0.5° | 0.3° |
C12 | C13 | C14 | H1 | 180.0° | 179.7° |
C13 | C12 | C17 | H2 | 179.6° | 179.7° |
C12 | C13 | C14 | H14 | 179.5° | 179.7° |
N20 | C15 | C14 | C13 | 179.9° | 180.0° |
C15 | N20 | C21 | C23 | 179.9° | 180.0° |
C15 | N20 | C21 | O22 | 0.1° | 0.0° |
N20 | C15 | C14 | H14 | 0.1° | 0.0° |
C15 | N20 | C19 | H16 | 118.6° | 118.2° |
C15 | N20 | C19 | H21 | 120.7° | 119.6° |
C14 | C15 | N20 | C21 | 0.5° | 0.0° |
C15 | C14 | C13 | H14 | 180.0° | 180.0° |
C15 | C14 | C13 | H1 | 179.5° | 180.0° |
N20 | C21 | C23 | O22 | 179.9° | 180.0° |
C21 | N20 | C19 | H16 | 61.1° | 61.0° |
N20 | C21 | C23 | H17 | 179.9° | 180.0° |
N20 | C21 | C23 | H18 | 60.1° | 60.0° |
N20 | C21 | C23 | H19 | 59.9° | 60.0° |
C21 | N20 | C19 | H21 | 59.5° | 61.1° |
N06 | C07 | C08 | H10 | 120.7° | 119.8° |
N06 | C07 | C08 | H11 | 120.7° | 119.9° |
N06 | C07 | C08 | N03 | 60.8° | 53.8° |
C07 | N06 | C05 | C04 | 45.2° | 51.2° |
C07 | N06 | C05 | H8 | 166.1° | 68.5° |
C07 | N06 | C05 | H9 | 75.8° | 171.0° |
N06 | C07 | H10 | H11 | 117.9° | 120.5° |
N06 | C07 | C08 | H12 | 179.2° | 173.7° |
N06 | C07 | C08 | H13 | 59.3° | 66.1° |
C05 | N06 | C07 | C08 | 47.2° | 51.2° |
N06 | C05 | C04 | H8 | 120.9° | 119.8° |
N06 | C05 | C04 | H9 | 121.0° | 119.9° |
N06 | C05 | C04 | N03 | 55.7° | 53.9° |
N06 | C05 | C04 | H6 | 64.4° | 66.1° |
N06 | C05 | C04 | H7 | 175.9° | 173.8° |
N06 | C05 | H8 | H9 | 117.1° | 120.6° |
C05 | N06 | C07 | H10 | 73.5° | 170.9° |
C05 | N06 | C07 | H11 | 167.9° | 68.7° |
C07 | C08 | N03 | H12 | 120.1° | 119.9° |
C07 | C08 | N03 | H13 | 120.1° | 119.9° |
C07 | C08 | N03 | C04 | 65.4° | 63.1° |
C07 | C08 | N03 | C02 | 152.7° | 172.8° |
C08 | C07 | H10 | H11 | 117.9° | 120.4° |
C07 | C08 | H12 | H13 | 119.8° | 120.1° |
C21 | C23 | H17 | H18 | 120.0° | 120.0° |
C21 | C23 | H17 | H19 | 120.0° | 120.0° |
C21 | C23 | H18 | H19 | 120.0° | 120.0° |
O22 | C21 | C23 | H17 | 0.0° | 0.0° |
O22 | C21 | C23 | H18 | 120.0° | 120.0° |
O22 | C21 | C23 | H19 | 120.0° | 120.0° |
C08 | N03 | C04 | C05 | 62.6° | 63.2° |
C08 | N03 | C04 | C02 | 142.2° | 124.1° |
C08 | N03 | C02 | C24 | 25.4° | 180.0° |
C08 | N03 | C02 | C01 | 155.0° | 0.0° |
C08 | N03 | C04 | H6 | 57.5° | 56.8° |
C08 | N03 | C04 | H7 | 177.2° | 176.9° |
N03 | C08 | C07 | H10 | 59.9° | 173.6° |
N03 | C08 | C07 | H11 | 178.5° | 66.1° |
N03 | C08 | H12 | H13 | 119.8° | 120.1° |
C05 | C04 | N03 | H6 | 120.2° | 120.0° |
C05 | C04 | N03 | H7 | 120.2° | 119.9° |
C05 | C04 | N03 | C02 | 155.2° | 172.7° |
C05 | C04 | H6 | H7 | 119.5° | 120.0° |
C04 | C05 | H8 | H9 | 117.0° | 120.3° |
C04 | N03 | C02 | C24 | 161.3° | 55.7° |
C04 | N03 | C02 | C01 | 19.1° | 124.3° |
N03 | C04 | H6 | H7 | 119.5° | 120.1° |
N03 | C04 | C05 | H8 | 176.7° | 65.9° |
N03 | C04 | C05 | H9 | 65.2° | 173.8° |
C04 | N03 | C08 | H12 | 174.5° | 177.0° |
C04 | N03 | C08 | H13 | 54.7° | 56.8° |
N03 | C02 | C24 | C01 | 179.6° | 180.0° |
N03 | C02 | C24 | C25 | 179.9° | 180.0° |
N03 | C02 | C01 | C27 | 179.7° | 180.0° |
N03 | C02 | C24 | H3 | 0.1° | 0.3° |
N03 | C02 | C01 | H5 | 0.3° | 0.0° |
C02 | N03 | C04 | H6 | 84.6° | 67.2° |
C02 | N03 | C04 | H7 | 35.0° | 52.9° |
C02 | N03 | C08 | H12 | 32.6° | 52.9° |
C02 | N03 | C08 | H13 | 87.3° | 67.3° |
F30 | C29 | C25 | C24 | 36.0° | 30.0° |
F30 | C29 | F32 | C25 | 119.3° | 120.0° |
F30 | C29 | F32 | F31 | 120.6° | 120.0° |
F30 | C29 | C25 | F31 | 120.0° | 120.0° |
F30 | C29 | C25 | C26 | 144.1° | 150.0° |
C02 | C24 | C25 | H3 | 180.0° | 179.7° |
C02 | C24 | C25 | C29 | 179.9° | 180.0° |
C02 | C24 | C25 | C26 | 0.3° | 0.0° |
C24 | C02 | C01 | C27 | 0.1° | 0.0° |
C24 | C02 | C01 | H5 | 179.9° | 180.0° |
C25 | C24 | C02 | C01 | 0.2° | 0.0° |
C24 | C25 | C29 | F32 | 83.6° | 150.0° |
C24 | C25 | C29 | C26 | 179.8° | 180.0° |
C24 | C25 | C29 | F31 | 156.1° | 90.0° |
C24 | C25 | C26 | C27 | 0.1° | 0.0° |
C24 | C25 | C26 | H4 | 179.9° | 180.0° |
C02 | C01 | C27 | H5 | 180.0° | 180.0° |
C02 | C01 | C27 | C26 | 0.0° | 0.0° |
C02 | C01 | C27 | CL28 | 179.9° | 180.0° |
C01 | C02 | C24 | H3 | 179.8° | 179.7° |
F32 | C29 | C25 | F31 | 120.4° | 120.0° |
F32 | C29 | C25 | C26 | 96.2° | 30.0° |
C29 | C25 | C26 | C27 | 179.9° | 180.0° |
C29 | C25 | C24 | H3 | 0.1° | 0.3° |
C29 | C25 | C26 | H4 | 0.1° | 0.0° |
F31 | C29 | C25 | C26 | 24.1° | 90.0° |
C25 | C26 | C27 | C01 | 0.0° | 0.0° |
C25 | C26 | C27 | H4 | 180.0° | 180.0° |
C25 | C26 | C27 | CL28 | 179.9° | 180.0° |
C26 | C25 | C24 | H3 | 179.7° | 179.7° |
C01 | C27 | C26 | CL28 | 179.9° | 180.0° |
C01 | C27 | C26 | H4 | 179.9° | 180.0° |
C26 | C27 | C01 | H5 | 179.9° | 180.0° |
CL28 | C27 | C26 | H4 | 0.1° | 0.0° |
CL28 | C27 | C01 | H5 | 0.1° | 0.0° |
H1 | C13 | C14 | H14 | 0.5° | 0.0° |
H6 | C04 | C05 | H8 | 56.5° | 174.1° |
H6 | C04 | C05 | H9 | 174.6° | 53.7° |
H7 | C04 | C05 | H8 | 63.2° | 54.0° |
H7 | C04 | C05 | H9 | 54.9° | 66.3° |
H10 | C07 | C08 | H12 | 60.1° | 66.5° |
H10 | C07 | C08 | H13 | 180.0° | 53.7° |
H11 | C07 | C08 | H12 | 58.5° | 53.9° |
H11 | C07 | C08 | H13 | 61.4° | 174.0° |
H15 | C18 | C19 | H16 | 1.1° | 0.2° |
H15 | C18 | C19 | H21 | 119.5° | 122.2° |
H16 | C19 | C18 | H20 | 121.9° | 122.3° |
H17 | C23 | H18 | H19 | 120.0° | 120.0° |
H20 | C18 | C19 | H21 | 1.3° | 0.2° |