OY4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O23 | C21 | doub | 1.21Å | 1.22Å | |
C19 | C18 | sing | 1.53Å | 1.53Å | |
C19 | N20 | sing | 1.46Å | 1.46Å | |
C21 | N20 | sing | 1.35Å | 1.35Å | |
C21 | C22 | sing | 1.51Å | 1.50Å | |
C18 | S17 | sing | 1.81Å | 1.82Å | |
S17 | C16 | sing | 1.76Å | 1.76Å | |
N15 | C16 | doub | 1.31Å | 1.31Å | Aromatic |
N15 | O14 | sing | 1.21Å | 1.20Å | Aromatic |
C16 | C12 | sing | 1.48Å | 1.48Å | Aromatic |
O14 | N13 | sing | 1.21Å | 1.21Å | Aromatic |
N13 | C12 | doub | 1.32Å | 1.32Å | Aromatic |
C12 | C9 | sing | 1.48Å | 1.49Å | |
N10 | C9 | doub | 1.30Å | 1.30Å | |
N10 | O11 | sing | 1.42Å | 1.41Å | |
C9 | N8 | sing | 1.38Å | 1.40Å | |
F1 | C2 | sing | 1.35Å | 1.35Å | |
C25 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C25 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
N8 | C7 | sing | 1.47Å | 1.46Å | |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C24 | C7 | sing | 1.51Å | 1.51Å | |
C24 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C7 | C6 | sing | 1.53Å | 1.52Å | |
C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | C6 | sing | 1.51Å | 1.50Å | |
C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | H1 | sing | 1.08Å | 1.08Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.09Å | 1.10Å | |
C6 | H4 | sing | 1.09Å | 1.10Å | |
C7 | H5 | sing | 1.09Å | 1.10Å | |
C18 | H6 | sing | 1.09Å | 1.10Å | |
C18 | H7 | sing | 1.09Å | 1.10Å | |
C19 | H8 | sing | 1.09Å | 1.10Å | |
C19 | H9 | sing | 1.09Å | 1.10Å | |
N8 | H10 | sing | 0.97Å | 1.00Å | |
O11 | H11 | sing | 0.97Å | 0.95Å | |
N20 | H12 | sing | 0.97Å | 1.00Å | |
C22 | H13 | sing | 1.09Å | 1.10Å | |
C22 | H14 | sing | 1.09Å | 1.10Å | |
C22 | H15 | sing | 1.09Å | 1.10Å | |
C25 | H16 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O23 | C21 | N20 | 122.9° | 120.0° |
O23 | C21 | C22 | 119.5° | 120.0° |
C18 | C19 | N20 | 107.5° | 109.5° |
C19 | C18 | S17 | 111.0° | 109.5° |
C19 | C18 | H6 | 109.1° | 109.5° |
C19 | C18 | H7 | 109.1° | 109.5° |
C18 | C19 | H8 | 110.0° | 109.5° |
C18 | C19 | H9 | 109.9° | 109.4° |
C19 | N20 | C21 | 123.5° | 120.0° |
N20 | C19 | H8 | 110.0° | 109.5° |
N20 | C19 | H9 | 110.0° | 109.5° |
C19 | N20 | H12 | 118.2° | 120.0° |
N20 | C21 | C22 | 117.6° | 120.0° |
C21 | N20 | H12 | 118.2° | 120.0° |
C21 | C22 | H13 | 109.5° | 109.4° |
C21 | C22 | H14 | 109.5° | 109.5° |
C21 | C22 | H15 | 109.4° | 109.4° |
C18 | S17 | C16 | 105.4° | 103.0° |
S17 | C18 | H6 | 109.1° | 109.4° |
S17 | C18 | H7 | 109.1° | 109.5° |
S17 | C16 | N15 | 128.6° | 128.8° |
S17 | C16 | C12 | 128.7° | 128.7° |
C16 | N15 | O14 | 109.8° | 109.4° |
N15 | C16 | C12 | 102.7° | 102.5° |
N15 | O14 | N13 | 115.5° | 116.2° |
C16 | C12 | N13 | 101.7° | 102.5° |
C16 | C12 | C9 | 128.3° | 128.7° |
O14 | N13 | C12 | 110.3° | 109.4° |
N13 | C12 | C9 | 130.0° | 128.8° |
C12 | C9 | N10 | 118.0° | 120.0° |
C12 | C9 | N8 | 123.5° | 120.0° |
C9 | N10 | O11 | 121.3° | 120.0° |
N10 | C9 | N8 | 118.5° | 120.0° |
N10 | O11 | H11 | 109.5° | 114.0° |
C9 | N8 | C7 | 122.3° | 120.0° |
C9 | N8 | H10 | 118.9° | 120.0° |
F1 | C2 | C25 | 121.3° | 119.9° |
F1 | C2 | C3 | 118.4° | 119.9° |
C2 | C25 | C24 | 119.5° | 120.3° |
C25 | C2 | C3 | 120.3° | 120.1° |
C2 | C25 | H16 | 120.2° | 119.9° |
C25 | C24 | C7 | 148.1° | 145.5° |
C25 | C24 | C5 | 119.9° | 119.2° |
C24 | C25 | H16 | 120.2° | 119.8° |
N8 | C7 | C24 | 114.3° | 114.1° |
N8 | C7 | C6 | 115.3° | 114.0° |
N8 | C7 | H5 | 113.1° | 113.1° |
C7 | N8 | H10 | 118.8° | 120.0° |
C2 | C3 | C4 | 119.8° | 119.7° |
C2 | C3 | H1 | 120.1° | 120.1° |
C7 | C24 | C5 | 92.0° | 95.2° |
C24 | C7 | C6 | 87.6° | 84.8° |
C24 | C7 | H5 | 112.2° | 114.0° |
C24 | C5 | C6 | 93.4° | 90.3° |
C24 | C5 | C4 | 120.1° | 120.5° |
C7 | C6 | C5 | 87.0° | 89.7° |
C7 | C6 | H3 | 114.8° | 113.1° |
C7 | C6 | H4 | 114.7° | 113.2° |
C6 | C7 | H5 | 112.0° | 114.0° |
C3 | C4 | C5 | 120.3° | 120.2° |
C4 | C3 | H1 | 120.1° | 120.2° |
C3 | C4 | H2 | 119.8° | 119.9° |
C6 | C5 | C4 | 146.5° | 149.3° |
C5 | C6 | H3 | 114.7° | 113.2° |
C5 | C6 | H4 | 114.8° | 113.2° |
C5 | C4 | H2 | 119.8° | 120.0° |
H3 | C6 | H4 | 109.5° | 112.5° |
H6 | C18 | H7 | 109.4° | 109.5° |
H8 | C19 | H9 | 109.5° | 109.5° |
H13 | C22 | H14 | 109.5° | 109.5° |
H13 | C22 | H15 | 109.5° | 109.5° |
H14 | C22 | H15 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O23 | C21 | N20 | C19 | 0.7° | 0.0° |
O23 | C21 | N20 | C22 | 179.4° | 179.9° |
O23 | C21 | N20 | H12 | 179.3° | 179.9° |
O23 | C21 | C22 | H13 | 0.0° | 180.0° |
O23 | C21 | C22 | H14 | 120.0° | 60.0° |
O23 | C21 | C22 | H15 | 120.0° | 60.1° |
C18 | C19 | N20 | H8 | 119.7° | 120.0° |
C18 | C19 | N20 | H9 | 119.7° | 119.9° |
C18 | C19 | N20 | C21 | 79.2° | 179.9° |
C19 | C18 | S17 | H6 | 120.3° | 119.9° |
C19 | C18 | S17 | H7 | 120.2° | 120.0° |
C19 | C18 | S17 | C16 | 93.8° | 180.0° |
C19 | C18 | H6 | H7 | 119.3° | 120.0° |
C18 | C19 | H8 | H9 | 120.9° | 120.0° |
C18 | C19 | N20 | H12 | 100.8° | 0.1° |
C19 | N20 | C21 | H12 | 180.0° | 180.0° |
C19 | N20 | C21 | C22 | 178.7° | 180.0° |
N20 | C19 | C18 | S17 | 66.9° | 180.0° |
N20 | C19 | C18 | H6 | 53.3° | 60.1° |
N20 | C19 | C18 | H7 | 172.8° | 60.0° |
N20 | C19 | H8 | H9 | 120.9° | 120.0° |
C21 | N20 | C19 | H8 | 161.1° | 60.0° |
C21 | N20 | C19 | H9 | 40.5° | 60.0° |
N20 | C21 | C22 | H13 | 179.5° | 0.0° |
N20 | C21 | C22 | H14 | 59.4° | 120.0° |
N20 | C21 | C22 | H15 | 60.5° | 120.0° |
C22 | C21 | N20 | H12 | 1.3° | 0.0° |
C21 | C22 | H13 | H14 | 120.0° | 120.0° |
C21 | C22 | H13 | H15 | 120.0° | 120.0° |
C21 | C22 | H14 | H15 | 120.0° | 120.0° |
C18 | S17 | C16 | N15 | 0.2° | 0.1° |
C18 | S17 | C16 | C12 | 179.6° | 180.0° |
S17 | C18 | H6 | H7 | 119.3° | 120.0° |
S17 | C18 | C19 | H8 | 52.8° | 60.0° |
S17 | C18 | C19 | H9 | 173.4° | 60.1° |
S17 | C16 | N15 | C12 | 179.9° | 179.9° |
S17 | C16 | N15 | O14 | 179.5° | 179.7° |
S17 | C16 | C12 | N13 | 179.9° | 179.8° |
S17 | C16 | C12 | C9 | 0.2° | 0.1° |
C16 | S17 | C18 | H6 | 26.5° | 60.0° |
C16 | S17 | C18 | H7 | 146.0° | 60.0° |
C16 | N15 | O14 | N13 | 1.1° | 0.3° |
N15 | C16 | C12 | N13 | 0.1° | 0.3° |
N15 | C16 | C12 | C9 | 179.9° | 179.8° |
O14 | N15 | C16 | C12 | 0.6° | 0.4° |
N15 | O14 | N13 | C12 | 1.0° | 0.1° |
C16 | C12 | N13 | O14 | 0.5° | 0.2° |
C16 | C12 | N13 | C9 | 179.9° | 179.8° |
C16 | C12 | C9 | N10 | 5.2° | 6.4° |
C16 | C12 | C9 | N8 | 174.6° | 173.6° |
O14 | N13 | C12 | C9 | 179.3° | 180.0° |
N13 | C12 | C9 | N10 | 175.0° | 173.3° |
N13 | C12 | C9 | N8 | 5.2° | 6.7° |
C12 | C9 | N10 | N8 | 179.8° | 180.0° |
C12 | C9 | N10 | O11 | 179.7° | 174.8° |
C12 | C9 | N8 | C7 | 19.0° | 5.6° |
C12 | C9 | N8 | H10 | 161.0° | 174.4° |
N10 | C9 | N8 | C7 | 160.8° | 174.4° |
N10 | C9 | N8 | H10 | 19.2° | 5.5° |
C9 | N10 | O11 | H11 | 180.0° | 180.0° |
O11 | N10 | C9 | N8 | 0.5° | 5.2° |
C9 | N8 | C7 | H10 | 180.0° | 180.0° |
C9 | N8 | C7 | C24 | 67.7° | 98.3° |
C9 | N8 | C7 | C6 | 167.0° | 166.6° |
C9 | N8 | C7 | H5 | 62.3° | 34.2° |
F1 | C2 | C25 | C3 | 179.8° | 179.8° |
F1 | C2 | C25 | C24 | 179.3° | 179.7° |
F1 | C2 | C3 | C4 | 179.9° | 180.0° |
F1 | C2 | C3 | H1 | 0.1° | 0.1° |
F1 | C2 | C25 | H16 | 0.7° | 0.2° |
C2 | C25 | C24 | H16 | 180.0° | 179.5° |
C2 | C25 | C24 | C7 | 178.4° | 179.9° |
C2 | C25 | C24 | C5 | 1.1° | 0.5° |
C25 | C2 | C3 | C4 | 0.0° | 0.2° |
C25 | C2 | C3 | H1 | 180.0° | 179.7° |
C25 | C24 | C7 | N8 | 64.8° | 65.7° |
C24 | C25 | C2 | C3 | 0.6° | 0.5° |
C25 | C24 | C7 | C5 | 177.6° | 179.7° |
C25 | C24 | C7 | C6 | 178.4° | 179.6° |
C25 | C24 | C5 | C6 | 179.4° | 179.7° |
C25 | C24 | C5 | C4 | 1.1° | 0.2° |
C25 | C24 | C7 | H5 | 65.6° | 66.4° |
N8 | C7 | C24 | C6 | 116.8° | 114.0° |
N8 | C7 | C24 | H5 | 130.4° | 132.1° |
N8 | C7 | C24 | C5 | 117.6° | 114.0° |
N8 | C7 | C6 | H5 | 131.2° | 132.0° |
N8 | C7 | C6 | C5 | 116.6° | 114.1° |
N8 | C7 | C6 | H3 | 127.5° | 1.1° |
N8 | C7 | C6 | H4 | 0.6° | 130.6° |
C2 | C3 | C4 | H1 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 0.1° | 0.1° |
C2 | C3 | C4 | H2 | 179.9° | 180.0° |
C3 | C2 | C25 | H16 | 179.4° | 180.0° |
C24 | C7 | C6 | H5 | 113.0° | 114.0° |
C7 | C24 | C5 | C6 | 0.8° | 0.0° |
C7 | C24 | C5 | C4 | 179.6° | 180.0° |
C24 | C7 | C6 | H3 | 116.7° | 115.2° |
C24 | C7 | C6 | H4 | 115.2° | 115.3° |
C24 | C7 | N8 | H10 | 112.3° | 81.8° |
C7 | C24 | C25 | H16 | 1.6° | 0.4° |
C24 | C5 | C4 | C3 | 0.5° | 0.1° |
C24 | C5 | C6 | C4 | 179.3° | 179.9° |
C24 | C5 | C4 | H2 | 179.6° | 180.0° |
C24 | C5 | C6 | H3 | 116.8° | 115.1° |
C24 | C5 | C6 | H4 | 115.1° | 115.3° |
C5 | C24 | C7 | H5 | 112.0° | 113.9° |
C5 | C24 | C25 | H16 | 178.9° | 180.0° |
C7 | C6 | C5 | H3 | 116.0° | 115.2° |
C7 | C6 | C5 | H4 | 116.0° | 115.3° |
C7 | C6 | C5 | C4 | 179.9° | 179.9° |
C7 | C6 | H3 | H4 | 130.7° | 129.9° |
C6 | C7 | N8 | H10 | 13.0° | 13.4° |
C3 | C4 | C5 | C6 | 179.7° | 180.0° |
C3 | C4 | C5 | H2 | 180.0° | 180.0° |
C6 | C5 | C4 | H2 | 0.4° | 0.1° |
C5 | C6 | H3 | H4 | 130.7° | 129.9° |
C5 | C6 | C7 | H5 | 112.2° | 114.0° |
C5 | C4 | C3 | H1 | 179.9° | 180.0° |
C4 | C5 | C6 | H3 | 63.9° | 64.8° |
C4 | C5 | C6 | H4 | 64.2° | 64.8° |
H1 | C3 | C4 | H2 | 0.1° | 0.1° |
H3 | C6 | C7 | H5 | 3.7° | 130.8° |
H4 | C6 | C7 | H5 | 131.8° | 1.3° |
H5 | C7 | N8 | H10 | 117.7° | 145.8° |
H6 | C18 | C19 | H8 | 173.0° | 60.0° |
H6 | C18 | C19 | H9 | 66.4° | 180.0° |
H7 | C18 | C19 | H8 | 67.5° | NaN° |
H7 | C18 | C19 | H9 | 53.1° | 60.0° |
H8 | C19 | N20 | H12 | 18.9° | 120.0° |
H9 | C19 | N20 | H12 | 139.5° | 120.0° |
H13 | C22 | H14 | H15 | 120.0° | 120.0° |