O6V
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C29 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
C29 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
C22 | S21 | sing | 1.75Å | 1.76Å | Aromatic |
C22 | C23 | doub | 1.33Å | 1.37Å | Aromatic |
S21 | C20 | sing | 1.76Å | 1.77Å | Aromatic |
C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
C23 | C24 | sing | 1.48Å | 1.48Å | |
C23 | C30 | sing | 1.46Å | 1.46Å | Aromatic |
C24 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
C20 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
C20 | N19 | sing | 1.35Å | 1.40Å | |
C30 | C31 | sing | 1.43Å | 1.42Å | |
C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
N19 | C18 | doub | 1.30Å | 1.35Å | |
C01 | C02 | sing | 1.53Å | 1.54Å | |
C31 | O32 | doub | 1.22Å | 1.28Å | |
C31 | N33 | sing | 1.35Å | 1.40Å | |
C18 | N33 | sing | 1.36Å | 1.38Å | |
C18 | C02 | sing | 1.51Å | 1.58Å | |
C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
C02 | O03 | sing | 1.45Å | 1.47Å | |
O03 | C04 | sing | 1.34Å | 1.40Å | |
O17 | C16 | doub | 1.21Å | 1.24Å | |
C04 | O05 | doub | 1.21Å | 1.25Å | |
C04 | C06 | sing | 1.51Å | 1.56Å | |
N15 | C16 | sing | 1.33Å | 1.46Å | |
N15 | C14 | sing | 1.39Å | 1.48Å | |
C16 | C07 | sing | 1.51Å | 1.52Å | |
C13 | C14 | doub | 1.39Å | 1.44Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
C14 | C09 | sing | 1.40Å | 1.40Å | Aromatic |
C06 | C07 | sing | 1.53Å | 1.60Å | |
C07 | S08 | sing | 1.82Å | 1.87Å | |
C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
C09 | S08 | sing | 1.77Å | 1.78Å | |
C09 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C02 | H4 | sing | 1.09Å | 1.10Å | |
C06 | H5 | sing | 1.09Å | 1.10Å | |
C06 | H6 | sing | 1.09Å | 1.10Å | |
C07 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.08Å | 1.08Å | |
C11 | H9 | sing | 1.08Å | 1.08Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C13 | H11 | sing | 1.08Å | 1.08Å | |
C22 | H12 | sing | 1.08Å | 1.08Å | |
C25 | H13 | sing | 1.08Å | 1.08Å | |
C26 | H14 | sing | 1.08Å | 1.08Å | |
C27 | H15 | sing | 1.08Å | 1.08Å | |
C28 | H16 | sing | 1.08Å | 1.08Å | |
C29 | H17 | sing | 1.08Å | 1.08Å | |
N15 | H18 | sing | 0.97Å | 1.00Å | |
N33 | H19 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C28 | C29 | C24 | 119.7° | 119.9° |
C29 | C28 | C27 | 119.9° | 120.1° |
C29 | C28 | H16 | 120.0° | 120.0° |
C28 | C29 | H17 | 120.2° | 120.0° |
C29 | C24 | C23 | 120.6° | 120.1° |
C29 | C24 | C25 | 119.8° | 119.8° |
C24 | C29 | H17 | 120.1° | 120.1° |
S21 | C22 | C23 | 111.0° | 111.2° |
C22 | S21 | C20 | 94.5° | 92.3° |
S21 | C22 | H12 | 124.5° | 124.5° |
C22 | C23 | C24 | 126.0° | 122.8° |
C22 | C23 | C30 | 110.7° | 114.4° |
C23 | C22 | H12 | 124.5° | 124.3° |
S21 | C20 | C30 | 106.2° | 109.9° |
S21 | C20 | N19 | 128.0° | 130.6° |
C28 | C27 | C26 | 120.8° | 120.3° |
C28 | C27 | H15 | 119.6° | 119.9° |
C27 | C28 | H16 | 120.1° | 119.9° |
C24 | C23 | C30 | 123.3° | 122.8° |
C23 | C24 | C25 | 119.6° | 120.1° |
C23 | C30 | C20 | 117.6° | 112.2° |
C23 | C30 | C31 | 127.0° | 130.0° |
C24 | C25 | C26 | 120.6° | 119.9° |
C24 | C25 | H13 | 119.7° | 120.1° |
C30 | C20 | N19 | 125.8° | 119.5° |
C20 | C30 | C31 | 115.4° | 117.8° |
C20 | N19 | C18 | 116.7° | 121.7° |
C30 | C31 | O32 | 127.0° | 120.6° |
C30 | C31 | N33 | 118.8° | 118.8° |
C27 | C26 | C25 | 119.2° | 120.1° |
C27 | C26 | H14 | 120.4° | 119.9° |
C26 | C27 | H15 | 119.6° | 119.9° |
N19 | C18 | N33 | 121.3° | 121.9° |
N19 | C18 | C02 | 124.3° | 119.1° |
C01 | C02 | C18 | 109.3° | 109.5° |
C01 | C02 | O03 | 111.3° | 109.5° |
C02 | C01 | H1 | 109.5° | 109.4° |
C02 | C01 | H2 | 109.5° | 109.4° |
C02 | C01 | H3 | 109.5° | 109.5° |
C01 | C02 | H4 | 107.6° | 109.5° |
O32 | C31 | N33 | 114.3° | 120.6° |
C31 | N33 | C18 | 122.0° | 120.3° |
C31 | N33 | H19 | 119.0° | 119.8° |
N33 | C18 | C02 | 114.4° | 119.1° |
C18 | N33 | H19 | 119.0° | 119.9° |
C18 | C02 | O03 | 112.7° | 109.5° |
C18 | C02 | H4 | 107.2° | 109.4° |
C26 | C25 | H13 | 119.7° | 120.0° |
C25 | C26 | H14 | 120.4° | 120.0° |
C02 | O03 | C04 | 124.5° | 117.0° |
O03 | C02 | H4 | 108.5° | 109.5° |
O03 | C04 | O05 | 116.2° | 120.0° |
O03 | C04 | C06 | 125.5° | 120.0° |
O17 | C16 | N15 | 120.2° | 118.6° |
O17 | C16 | C07 | 118.3° | 118.5° |
O05 | C04 | C06 | 118.4° | 119.9° |
C04 | C06 | C07 | 119.1° | 109.5° |
C04 | C06 | H5 | 107.0° | 109.4° |
C04 | C06 | H6 | 107.0° | 109.5° |
C16 | N15 | C14 | 129.9° | 126.3° |
N15 | C16 | C07 | 121.5° | 123.0° |
C16 | N15 | H18 | 115.0° | 116.9° |
N15 | C14 | C13 | 124.7° | 119.3° |
N15 | C14 | C09 | 120.6° | 121.7° |
C14 | N15 | H18 | 115.1° | 116.9° |
C16 | C07 | C06 | 108.8° | 109.6° |
C16 | C07 | S08 | 110.6° | 108.6° |
C16 | C07 | H7 | 109.7° | 109.8° |
C14 | C13 | C12 | 122.7° | 120.4° |
C13 | C14 | C09 | 114.7° | 119.0° |
C14 | C13 | H11 | 118.7° | 119.8° |
C13 | C12 | C11 | 120.8° | 120.4° |
C13 | C12 | H10 | 119.6° | 119.8° |
C12 | C13 | H11 | 118.7° | 119.8° |
C14 | C09 | S08 | 119.4° | 119.6° |
C14 | C09 | C10 | 123.5° | 120.4° |
C06 | C07 | S08 | 113.0° | 109.6° |
C07 | C06 | H5 | 107.0° | 109.5° |
C07 | C06 | H6 | 107.0° | 109.5° |
C06 | C07 | H7 | 108.7° | 109.7° |
C07 | S08 | C09 | 110.6° | 101.8° |
S08 | C07 | H7 | 105.9° | 109.6° |
C12 | C11 | C10 | 117.7° | 119.9° |
C12 | C11 | H9 | 121.2° | 120.1° |
C11 | C12 | H10 | 119.6° | 119.8° |
S08 | C09 | C10 | 117.1° | 120.0° |
C09 | C10 | C11 | 120.7° | 120.0° |
C09 | C10 | H8 | 119.6° | 120.0° |
C11 | C10 | H8 | 119.7° | 120.0° |
C10 | C11 | H9 | 121.1° | 120.1° |
H1 | C01 | H2 | 109.4° | 109.5° |
H1 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H3 | 109.5° | 109.5° |
H5 | C06 | H6 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C28 | C29 | C24 | H17 | 180.0° | 179.4° |
C29 | C28 | C27 | H16 | 180.0° | 179.7° |
C28 | C29 | C24 | C23 | 179.5° | 179.7° |
C28 | C29 | C24 | C25 | 0.8° | 0.7° |
C29 | C28 | C27 | C26 | 0.1° | 0.3° |
C29 | C28 | C27 | H15 | 179.9° | 179.7° |
C29 | C24 | C23 | C22 | 87.7° | 129.7° |
C24 | C29 | C28 | C27 | 0.5° | 0.7° |
C29 | C24 | C23 | C25 | 178.7° | 179.7° |
C29 | C24 | C23 | C30 | 94.0° | 49.7° |
C29 | C24 | C25 | C26 | 0.7° | 0.3° |
C29 | C24 | C25 | H13 | 179.3° | 179.7° |
C24 | C29 | C28 | H16 | 179.5° | 179.6° |
S21 | C22 | C23 | H12 | 180.0° | 179.7° |
S21 | C22 | C23 | C24 | 179.1° | 180.0° |
S21 | C22 | C23 | C30 | 0.7° | 0.5° |
C22 | S21 | C20 | C30 | 0.2° | 0.0° |
C22 | S21 | C20 | N19 | 179.9° | 179.7° |
C23 | C22 | S21 | C20 | 0.5° | 0.3° |
C22 | C23 | C24 | C30 | 178.2° | 179.4° |
C22 | C23 | C24 | C25 | 93.6° | 50.0° |
C22 | C23 | C30 | C20 | 0.6° | 0.5° |
C22 | C23 | C30 | C31 | 179.7° | 179.7° |
S21 | C20 | C30 | C23 | 0.2° | 0.2° |
S21 | C20 | C30 | N19 | 179.9° | 179.8° |
S21 | C20 | C30 | C31 | 179.9° | 180.0° |
S21 | C20 | N19 | C18 | 179.7° | 179.7° |
C20 | S21 | C22 | H12 | 179.5° | 180.0° |
C28 | C27 | C26 | H15 | 180.0° | 180.0° |
C28 | C27 | C26 | C25 | 0.0° | 0.1° |
C28 | C27 | C26 | H14 | 180.0° | 180.0° |
C27 | C28 | C29 | H17 | 179.5° | 180.0° |
C24 | C23 | C30 | C20 | 179.1° | 180.0° |
C24 | C23 | C30 | C31 | 1.3° | 0.3° |
C23 | C24 | C25 | C26 | 179.4° | 180.0° |
C24 | C23 | C22 | H12 | 0.9° | 0.3° |
C23 | C24 | C25 | H13 | 0.6° | 0.0° |
C23 | C24 | C29 | H17 | 0.5° | 0.3° |
C30 | C23 | C24 | C25 | 84.7° | 130.6° |
C23 | C30 | C20 | C31 | 179.7° | 179.8° |
C23 | C30 | C20 | N19 | 179.8° | 180.0° |
C23 | C30 | C31 | O32 | 0.3° | 0.3° |
C23 | C30 | C31 | N33 | 179.4° | 179.8° |
C30 | C23 | C22 | H12 | 179.3° | 179.8° |
C24 | C25 | C26 | C27 | 0.3° | 0.1° |
C24 | C25 | C26 | H13 | 180.0° | 180.0° |
C24 | C25 | C26 | H14 | 179.7° | 180.0° |
C25 | C24 | C29 | H17 | 179.2° | 180.0° |
C30 | C20 | N19 | C18 | 0.2° | 0.0° |
C20 | C30 | C31 | O32 | 180.0° | 180.0° |
C20 | C30 | C31 | N33 | 0.3° | 0.5° |
N19 | C20 | C30 | C31 | 0.0° | 0.2° |
C20 | N19 | C18 | N33 | 0.1° | 0.0° |
C20 | N19 | C18 | C02 | 179.4° | 179.7° |
C30 | C31 | O32 | N33 | 179.8° | 179.5° |
C30 | C31 | N33 | C18 | 0.4° | 0.5° |
C30 | C31 | N33 | H19 | 179.6° | 179.5° |
C27 | C26 | C25 | H14 | 180.0° | 179.9° |
C27 | C26 | C25 | H13 | 179.7° | 180.0° |
C26 | C27 | C28 | H16 | 179.9° | 180.0° |
N19 | C18 | C02 | C01 | 24.1° | 15.3° |
N19 | C18 | N33 | C31 | 0.2° | 0.3° |
N19 | C18 | N33 | C02 | 179.4° | 179.7° |
N19 | C18 | C02 | O03 | 100.3° | 104.7° |
N19 | C18 | C02 | H4 | 140.4° | 135.3° |
N19 | C18 | N33 | H19 | 179.8° | 179.7° |
C01 | C02 | C18 | N33 | 156.6° | 165.0° |
C01 | C02 | C18 | O03 | 124.3° | 120.0° |
C01 | C02 | C18 | H4 | 116.3° | 120.0° |
C01 | C02 | O03 | H4 | 118.3° | 120.0° |
C01 | C02 | O03 | C04 | 157.4° | 90.0° |
C02 | C01 | H1 | H2 | 120.0° | 119.9° |
C02 | C01 | H1 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H3 | 120.0° | 120.0° |
O32 | C31 | N33 | C18 | 179.8° | 180.0° |
O32 | C31 | N33 | H19 | 0.2° | 0.0° |
C31 | N33 | C18 | H19 | 180.0° | 180.0° |
C31 | N33 | C18 | C02 | 179.2° | 180.0° |
N33 | C18 | C02 | O03 | 79.1° | 75.0° |
N33 | C18 | C02 | H4 | 40.3° | 45.0° |
C18 | C02 | O03 | H4 | 118.6° | 120.0° |
C18 | C02 | O03 | C04 | 34.2° | 150.0° |
C18 | C02 | C01 | H1 | 180.0° | 60.0° |
C18 | C02 | C01 | H2 | 60.0° | 60.0° |
C18 | C02 | C01 | H3 | 60.0° | 180.0° |
C02 | C18 | N33 | H19 | 0.8° | 0.0° |
C25 | C26 | C27 | H15 | 180.0° | 179.9° |
C02 | O03 | C04 | O05 | 77.1° | 0.0° |
C02 | O03 | C04 | C06 | 103.5° | 180.0° |
O03 | C02 | C01 | H1 | 54.8° | 60.0° |
O03 | C02 | C01 | H2 | 65.1° | 180.0° |
O03 | C02 | C01 | H3 | 174.9° | 60.0° |
O03 | C04 | O05 | C06 | 179.5° | 180.0° |
O03 | C04 | C06 | C07 | 146.2° | 180.0° |
C04 | O03 | C02 | H4 | 84.4° | 30.0° |
O03 | C04 | C06 | H5 | 92.4° | 60.0° |
O03 | C04 | C06 | H6 | 24.9° | 60.0° |
O17 | C16 | N15 | C07 | 179.7° | 180.0° |
O17 | C16 | N15 | C14 | 179.8° | 174.7° |
O17 | C16 | C07 | C06 | 34.2° | 99.4° |
O17 | C16 | C07 | S08 | 158.8° | 140.9° |
O17 | C16 | C07 | H7 | 84.7° | 21.2° |
O17 | C16 | N15 | H18 | 0.2° | 5.4° |
O05 | C04 | C06 | C07 | 34.3° | 0.0° |
O05 | C04 | C06 | H5 | 87.0° | 120.0° |
O05 | C04 | C06 | H6 | 155.7° | 120.0° |
C04 | C06 | C07 | C16 | 55.8° | 175.9° |
C04 | C06 | C07 | H5 | 121.3° | 120.0° |
C04 | C06 | C07 | H6 | 121.4° | 120.0° |
C04 | C06 | C07 | S08 | 67.5° | 65.0° |
C04 | C06 | H5 | H6 | 115.6° | 120.0° |
C04 | C06 | C07 | H7 | 175.2° | 55.4° |
C16 | N15 | C14 | H18 | 180.0° | 179.9° |
C16 | N15 | C14 | C13 | 166.5° | 162.6° |
C16 | N15 | C14 | C09 | 13.4° | 18.3° |
N15 | C16 | C07 | C06 | 146.1° | 80.7° |
N15 | C16 | C07 | S08 | 21.4° | 39.1° |
N15 | C16 | C07 | H7 | 95.1° | 158.8° |
C14 | N15 | C16 | C07 | 0.0° | 5.3° |
N15 | C14 | C13 | C09 | 179.9° | 179.1° |
N15 | C14 | C13 | C12 | 180.0° | 179.6° |
N15 | C14 | C09 | S08 | 0.1° | 0.2° |
N15 | C14 | C09 | C10 | 180.0° | 179.7° |
N15 | C14 | C13 | H11 | 0.0° | 0.5° |
C16 | C07 | C06 | S08 | 123.3° | 119.0° |
C16 | C07 | C06 | H7 | 119.5° | 120.6° |
C16 | C07 | S08 | H7 | 118.8° | 119.9° |
C16 | C07 | S08 | C09 | 29.4° | 45.3° |
C16 | C07 | C06 | H5 | 177.1° | 56.0° |
C16 | C07 | C06 | H6 | 65.6° | 64.0° |
C07 | C16 | N15 | H18 | 180.0° | 174.7° |
C14 | C13 | C12 | H11 | 180.0° | 179.8° |
C14 | C13 | C12 | C11 | 0.0° | 0.1° |
C13 | C14 | C09 | S08 | 180.0° | 179.3° |
C13 | C14 | C09 | C10 | 0.1° | 0.7° |
C14 | C13 | C12 | H10 | 180.0° | 179.9° |
C13 | C14 | N15 | H18 | 13.5° | 17.3° |
C12 | C13 | C14 | C09 | 0.1° | 0.5° |
C13 | C12 | C11 | H10 | 180.0° | 180.0° |
C13 | C12 | C11 | C10 | 0.0° | 0.2° |
C13 | C12 | C11 | H9 | 180.0° | 179.7° |
C14 | C09 | S08 | C07 | 20.0° | 29.6° |
C14 | C09 | S08 | C10 | 179.9° | 180.0° |
C14 | C09 | C10 | C11 | 0.1° | 0.4° |
C14 | C09 | C10 | H8 | 179.9° | 179.7° |
C09 | C14 | C13 | H11 | 179.9° | 179.6° |
C09 | C14 | N15 | H18 | 166.6° | 161.8° |
C06 | C07 | S08 | H7 | 118.9° | 120.4° |
C06 | C07 | S08 | C09 | 151.6° | 74.4° |
C07 | C06 | H5 | H6 | 115.6° | 120.0° |
C07 | S08 | C09 | C10 | 160.1° | 150.5° |
S08 | C07 | C06 | H5 | 53.9° | 175.0° |
S08 | C07 | C06 | H6 | 171.2° | 55.0° |
C12 | C11 | C10 | C09 | 0.0° | 0.1° |
C12 | C11 | C10 | H9 | 180.0° | 180.0° |
C12 | C11 | C10 | H8 | 180.0° | 179.9° |
C11 | C12 | C13 | H11 | 180.0° | 179.9° |
S08 | C09 | C10 | C11 | 180.0° | 179.6° |
C09 | S08 | C07 | H7 | 89.4° | 165.2° |
S08 | C09 | C10 | H8 | 0.0° | 0.4° |
C09 | C10 | C11 | H8 | 180.0° | 180.0° |
C09 | C10 | C11 | H9 | 179.9° | 179.9° |
C10 | C11 | C12 | H10 | 180.0° | 179.8° |
H1 | C01 | H2 | H3 | 120.0° | 120.0° |
H1 | C01 | C02 | H4 | 64.0° | 180.0° |
H2 | C01 | C02 | H4 | 176.1° | 60.0° |
H3 | C01 | C02 | H4 | 56.1° | 60.0° |
H5 | C06 | C07 | H7 | 63.4° | 64.6° |
H6 | C06 | C07 | H7 | 53.9° | 175.4° |
H8 | C10 | C11 | H9 | 0.1° | 0.2° |
H9 | C11 | C12 | H10 | 0.0° | 0.2° |
H10 | C12 | C13 | H11 | 0.0° | 0.0° |
H13 | C25 | C26 | H14 | 0.3° | 0.1° |
H14 | C26 | C27 | H15 | 0.0° | 0.0° |
H15 | C27 | C28 | H16 | 0.1° | 0.0° |
H16 | C28 | C29 | H17 | 0.5° | 0.3° |