YTO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O26 | S23 | doub | 1.42Å | 1.49Å | |
O25 | S23 | doub | 1.42Å | 1.47Å | |
S23 | C24 | sing | 1.81Å | 1.82Å | |
S23 | C22 | sing | 1.81Å | 1.84Å | |
C22 | C21 | sing | 1.51Å | 1.53Å | |
C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C21 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
F28 | C27 | sing | 1.35Å | 1.37Å | |
C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C27 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
C29 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
C18 | C17 | sing | 1.48Å | 1.56Å | |
O16 | C14 | doub | 1.22Å | 1.28Å | |
C14 | C13 | sing | 1.47Å | 1.53Å | |
C14 | O15 | sing | 1.35Å | 1.26Å | |
C17 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
C17 | C30 | sing | 1.47Å | 1.41Å | Aromatic |
C13 | N12 | sing | 1.38Å | 1.34Å | Aromatic |
C30 | C31 | doub | 1.40Å | 1.40Å | Aromatic |
C30 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
C31 | C32 | sing | 1.37Å | 1.39Å | Aromatic |
N12 | C11 | sing | 1.38Å | 1.35Å | Aromatic |
C11 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
C32 | C33 | doub | 1.39Å | 1.39Å | Aromatic |
C33 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
C10 | C02 | sing | 1.51Å | 1.59Å | |
C04 | C05 | sing | 1.51Å | 1.54Å | |
C04 | O03 | sing | 1.43Å | 1.38Å | |
C06 | C05 | doub | 1.35Å | 1.42Å | Aromatic |
C06 | N07 | sing | 1.34Å | 1.34Å | Aromatic |
C02 | O03 | sing | 1.43Å | 1.38Å | |
C02 | C01 | sing | 1.53Å | 1.54Å | |
C05 | N09 | sing | 1.35Å | 1.33Å | Aromatic |
N07 | N08 | doub | 1.29Å | 1.30Å | Aromatic |
N09 | N08 | sing | 1.29Å | 1.34Å | Aromatic |
N12 | H121 | sing | 0.97Å | 1.00Å | |
C24 | H243 | sing | 1.09Å | 1.10Å | |
C24 | H242 | sing | 1.09Å | 1.10Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C31 | H311 | sing | 1.08Å | 1.08Å | |
C29 | H291 | sing | 1.08Å | 1.08Å | |
C32 | H321 | sing | 1.08Å | 1.08Å | |
C33 | H331 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C04 | H042 | sing | 1.09Å | 1.10Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
C22 | H222 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
N09 | H091 | sing | 0.97Å | 1.00Å | |
O15 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O26 | S23 | O25 | 107.8° | 119.3° |
O26 | S23 | C24 | 105.9° | 108.6° |
O26 | S23 | C22 | 114.7° | 108.6° |
O25 | S23 | C24 | 108.2° | 108.6° |
O25 | S23 | C22 | 112.3° | 108.6° |
C24 | S23 | C22 | 107.6° | 101.9° |
S23 | C24 | H243 | 109.5° | 109.5° |
S23 | C24 | H242 | 109.5° | 109.5° |
S23 | C24 | H241 | 109.5° | 109.5° |
S23 | C22 | C21 | 109.5° | 109.4° |
S23 | C22 | H222 | 109.4° | 109.5° |
S23 | C22 | H221 | 109.5° | 109.5° |
C22 | C21 | C20 | 121.1° | 119.9° |
C22 | C21 | C27 | 121.5° | 119.8° |
C21 | C22 | H222 | 109.5° | 109.5° |
C21 | C22 | H221 | 109.5° | 109.4° |
C20 | C21 | C27 | 117.5° | 120.3° |
C21 | C20 | C19 | 122.2° | 120.2° |
C21 | C20 | H201 | 118.9° | 119.9° |
C21 | C27 | F28 | 121.3° | 120.0° |
C21 | C27 | C29 | 121.5° | 120.1° |
F28 | C27 | C29 | 117.2° | 119.9° |
C20 | C19 | C18 | 119.2° | 119.9° |
C19 | C20 | H201 | 118.9° | 119.9° |
C20 | C19 | H191 | 120.4° | 120.1° |
C27 | C29 | C18 | 119.9° | 119.8° |
C27 | C29 | H291 | 120.1° | 120.1° |
C19 | C18 | C29 | 119.7° | 119.8° |
C19 | C18 | C17 | 122.3° | 120.1° |
C18 | C19 | H191 | 120.4° | 120.0° |
C29 | C18 | C17 | 117.9° | 120.1° |
C18 | C29 | H291 | 120.0° | 120.1° |
C18 | C17 | C13 | 129.0° | 126.8° |
C18 | C17 | C30 | 126.4° | 126.8° |
O16 | C14 | C13 | 117.9° | 120.0° |
O16 | C14 | O15 | 120.0° | 120.0° |
C13 | C14 | O15 | 121.0° | 120.0° |
C14 | C13 | C17 | 129.5° | 125.5° |
C14 | C13 | N12 | 121.2° | 125.5° |
C14 | O15 | H1 | 109.5° | 114.0° |
C13 | C17 | C30 | 104.5° | 106.5° |
C17 | C13 | N12 | 109.2° | 109.0° |
C17 | C30 | C31 | 130.5° | 133.6° |
C17 | C30 | C11 | 109.0° | 106.4° |
C13 | N12 | C11 | 110.8° | 110.1° |
C13 | N12 | H121 | 124.6° | 125.0° |
C31 | C30 | C11 | 120.4° | 120.0° |
C30 | C31 | C32 | 119.8° | 119.9° |
C30 | C31 | H311 | 120.1° | 120.1° |
C30 | C11 | N12 | 106.4° | 108.0° |
C30 | C11 | C10 | 119.8° | 119.2° |
C31 | C32 | C33 | 119.4° | 120.4° |
C32 | C31 | H311 | 120.1° | 120.1° |
C31 | C32 | H321 | 120.3° | 119.8° |
N12 | C11 | C10 | 133.7° | 132.8° |
C11 | N12 | H121 | 124.6° | 125.0° |
C11 | C10 | C33 | 117.7° | 119.8° |
C11 | C10 | C02 | 135.1° | 120.1° |
C32 | C33 | C10 | 122.8° | 120.7° |
C33 | C32 | H321 | 120.3° | 119.8° |
C32 | C33 | H331 | 118.6° | 119.6° |
C33 | C10 | C02 | 107.1° | 120.1° |
C10 | C33 | H331 | 118.6° | 119.6° |
C10 | C02 | O03 | 120.7° | 109.5° |
C10 | C02 | C01 | 108.9° | 109.4° |
C10 | C02 | H021 | 104.1° | 109.5° |
C05 | C04 | O03 | 105.9° | 109.5° |
C04 | C05 | C06 | 124.3° | 126.9° |
C04 | C05 | N09 | 127.4° | 126.9° |
C05 | C04 | H041 | 110.4° | 109.4° |
C05 | C04 | H042 | 110.4° | 109.5° |
C04 | O03 | C02 | 113.3° | 114.0° |
O03 | C04 | H041 | 110.4° | 109.4° |
O03 | C04 | H042 | 110.4° | 109.5° |
C05 | C06 | N07 | 104.7° | 106.5° |
C06 | C05 | N09 | 108.3° | 106.2° |
C05 | C06 | H061 | 127.6° | 126.8° |
C06 | N07 | N08 | 109.3° | 108.8° |
N07 | C06 | H061 | 127.7° | 126.7° |
O03 | C02 | C01 | 110.7° | 109.5° |
O03 | C02 | H021 | 106.4° | 109.5° |
C02 | C01 | H013 | 109.5° | 109.4° |
C02 | C01 | H012 | 109.5° | 109.5° |
C02 | C01 | H011 | 109.5° | 109.5° |
C01 | C02 | H021 | 104.6° | 109.5° |
C05 | N09 | N08 | 106.5° | 108.3° |
C05 | N09 | H091 | 126.8° | 125.8° |
N07 | N08 | N09 | 111.3° | 110.2° |
N08 | N09 | H091 | 126.8° | 125.9° |
H243 | C24 | H242 | 109.5° | 109.5° |
H243 | C24 | H241 | 109.4° | 109.4° |
H242 | C24 | H241 | 109.5° | 109.4° |
H013 | C01 | H012 | 109.5° | 109.5° |
H013 | C01 | H011 | 109.5° | 109.4° |
H012 | C01 | H011 | 109.4° | 109.5° |
H041 | C04 | H042 | 109.4° | 109.5° |
H222 | C22 | H221 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O26 | S23 | O25 | C24 | 114.2° | 125.0° |
O26 | S23 | O25 | C22 | 127.3° | 125.0° |
O26 | S23 | C24 | C22 | 123.1° | 114.5° |
O26 | S23 | C22 | C21 | 179.8° | 65.5° |
O26 | S23 | C24 | H243 | 180.0° | 65.6° |
O26 | S23 | C24 | H242 | 60.0° | 54.5° |
O26 | S23 | C24 | H241 | 60.0° | 174.5° |
O26 | S23 | C22 | H222 | 60.2° | 54.4° |
O26 | S23 | C22 | H221 | 59.8° | 174.5° |
O25 | S23 | C24 | C22 | 121.5° | 114.5° |
O25 | S23 | C22 | C21 | 56.6° | 65.5° |
O25 | S23 | C24 | H243 | 64.6° | 65.5° |
O25 | S23 | C24 | H242 | 175.4° | 174.5° |
O25 | S23 | C24 | H241 | 55.4° | 54.4° |
O25 | S23 | C22 | H222 | 63.4° | 174.5° |
O25 | S23 | C22 | H221 | 176.7° | 54.4° |
C24 | S23 | C22 | C21 | 62.3° | 180.0° |
S23 | C24 | H243 | H242 | 120.0° | 120.1° |
S23 | C24 | H243 | H241 | 120.0° | 120.0° |
S23 | C24 | H242 | H241 | 120.0° | 120.0° |
C24 | S23 | C22 | H222 | 177.7° | 60.0° |
C24 | S23 | C22 | H221 | 57.8° | 60.1° |
S23 | C22 | C21 | H222 | 120.0° | 120.0° |
S23 | C22 | C21 | H221 | 120.0° | 119.9° |
S23 | C22 | C21 | C20 | 95.1° | 90.0° |
S23 | C22 | C21 | C27 | 85.1° | 90.1° |
C22 | S23 | C24 | H243 | 56.9° | 180.0° |
C22 | S23 | C24 | H242 | 63.1° | 60.0° |
C22 | S23 | C24 | H241 | 176.9° | 60.0° |
S23 | C22 | H222 | H221 | 120.0° | 120.0° |
C22 | C21 | C20 | C27 | 179.8° | 179.9° |
C22 | C21 | C27 | F28 | 1.7° | 0.0° |
C22 | C21 | C20 | C19 | 179.2° | 179.7° |
C22 | C21 | C27 | C29 | 179.8° | 180.0° |
C22 | C21 | C20 | H201 | 0.8° | 0.3° |
C21 | C22 | H222 | H221 | 120.0° | 120.0° |
C20 | C21 | C27 | F28 | 178.6° | 179.9° |
C21 | C20 | C19 | H201 | 180.0° | 179.4° |
C20 | C21 | C27 | C29 | 0.4° | 0.0° |
C21 | C20 | C19 | C18 | 0.2° | 0.7° |
C21 | C20 | C19 | H191 | 179.8° | 179.5° |
C20 | C21 | C22 | H222 | 24.8° | 150.0° |
C20 | C21 | C22 | H221 | 144.8° | 29.9° |
C21 | C27 | F28 | C29 | 178.3° | 180.0° |
C27 | C21 | C20 | C19 | 1.0° | 0.4° |
C21 | C27 | C29 | C18 | 1.0° | 0.0° |
C21 | C27 | C29 | H291 | 179.0° | 179.7° |
C27 | C21 | C20 | H201 | 179.0° | 179.8° |
C27 | C21 | C22 | H222 | 154.9° | 29.9° |
C27 | C21 | C22 | H221 | 34.9° | 150.0° |
F28 | C27 | C29 | C18 | 177.3° | 180.0° |
F28 | C27 | C29 | H291 | 2.7° | 0.2° |
C20 | C19 | C18 | H191 | 180.0° | 179.9° |
C20 | C19 | C18 | C29 | 1.2° | 0.6° |
C20 | C19 | C18 | C17 | 178.5° | 179.4° |
C27 | C29 | C18 | C19 | 1.8° | 0.3° |
C27 | C29 | C18 | H291 | 180.0° | 179.7° |
C27 | C29 | C18 | C17 | 179.2° | 179.7° |
C19 | C18 | C29 | C17 | 177.5° | 180.0° |
C19 | C18 | C17 | C13 | 143.8° | 115.0° |
C19 | C18 | C17 | C30 | 39.0° | 65.0° |
C19 | C18 | C29 | H291 | 178.3° | 180.0° |
C18 | C19 | C20 | H201 | 179.8° | 180.0° |
C29 | C18 | C17 | C13 | 38.8° | 65.0° |
C29 | C18 | C17 | C30 | 138.3° | 115.0° |
C29 | C18 | C19 | H191 | 178.8° | 179.5° |
C18 | C17 | C13 | C14 | 5.9° | 0.1° |
C18 | C17 | C13 | C30 | 177.6° | 180.0° |
C18 | C17 | C13 | N12 | 177.5° | 180.0° |
C18 | C17 | C30 | C31 | 1.7° | 0.1° |
C18 | C17 | C30 | C11 | 178.3° | 180.0° |
C17 | C18 | C29 | H291 | 0.8° | 0.0° |
C17 | C18 | C19 | H191 | 1.5° | 0.5° |
O16 | C14 | C13 | O15 | 167.9° | 179.9° |
O16 | C14 | C13 | C17 | 48.8° | 0.1° |
O16 | C14 | C13 | N12 | 127.4° | 180.0° |
O16 | C14 | O15 | H1 | 0.0° | 0.1° |
C14 | C13 | C17 | N12 | 176.6° | 179.9° |
C14 | C13 | C17 | C30 | 176.5° | 180.0° |
C14 | C13 | N12 | C11 | 176.1° | 180.0° |
C14 | C13 | N12 | H121 | 3.9° | 0.4° |
C13 | C14 | O15 | H1 | 167.7° | 180.0° |
O15 | C14 | C13 | C17 | 143.3° | 180.0° |
O15 | C14 | C13 | N12 | 40.5° | 0.1° |
C13 | C17 | C30 | C31 | 179.4° | 180.0° |
C13 | C17 | C30 | C11 | 0.6° | 0.0° |
C17 | C13 | N12 | C11 | 0.8° | 0.1° |
C17 | C13 | N12 | H121 | 179.2° | 179.7° |
C30 | C17 | C13 | N12 | 0.1° | 0.1° |
C17 | C30 | C31 | C11 | 180.0° | 179.9° |
C17 | C30 | C31 | C32 | 179.2° | 179.9° |
C17 | C30 | C11 | N12 | 1.1° | 0.0° |
C17 | C30 | C11 | C10 | 179.6° | 179.8° |
C17 | C30 | C31 | H311 | 0.7° | 0.2° |
C13 | N12 | C11 | C30 | 1.2° | 0.1° |
C13 | N12 | C11 | H121 | 180.0° | 179.6° |
C13 | N12 | C11 | C10 | 179.7° | 179.8° |
C30 | C31 | C32 | H311 | 180.0° | 179.6° |
C31 | C30 | C11 | N12 | 178.9° | 179.9° |
C31 | C30 | C11 | C10 | 0.3° | 0.2° |
C30 | C31 | C32 | C33 | 0.1° | 0.4° |
C30 | C31 | C32 | H321 | 179.9° | 179.6° |
C11 | C30 | C31 | C32 | 0.8° | 0.1° |
C30 | C11 | N12 | C10 | 179.1° | 179.8° |
C30 | C11 | C10 | C33 | 0.7° | 0.2° |
C30 | C11 | C10 | C02 | 178.2° | 179.7° |
C30 | C11 | N12 | H121 | 178.8° | 179.7° |
C11 | C30 | C31 | H311 | 179.3° | 179.7° |
C31 | C32 | C33 | H321 | 180.0° | 180.0° |
C31 | C32 | C33 | C10 | 1.0° | 0.4° |
C31 | C32 | C33 | H331 | 179.1° | 180.0° |
N12 | C11 | C10 | C33 | 179.7° | 180.0° |
N12 | C11 | C10 | C02 | 2.7° | 0.1° |
C11 | C10 | C33 | C32 | 1.4° | 0.1° |
C11 | C10 | C33 | C02 | 178.2° | 179.9° |
C11 | C10 | C02 | O03 | 42.5° | 155.0° |
C11 | C10 | C02 | C01 | 87.2° | 85.0° |
C10 | C11 | N12 | H121 | 0.3° | 0.2° |
C11 | C10 | C33 | H331 | 178.7° | 179.7° |
C11 | C10 | C02 | H021 | 161.6° | 34.9° |
C32 | C33 | C10 | H331 | 180.0° | 179.6° |
C32 | C33 | C10 | C02 | 179.6° | 180.0° |
C33 | C32 | C31 | H311 | 179.9° | 180.0° |
C33 | C10 | C02 | O03 | 135.2° | 24.9° |
C33 | C10 | C02 | C01 | 95.1° | 95.0° |
C10 | C33 | C32 | H321 | 179.0° | 179.6° |
C33 | C10 | C02 | H021 | 16.1° | 145.0° |
C10 | C02 | O03 | C04 | 48.2° | 150.0° |
C10 | C02 | O03 | C01 | 128.9° | 119.9° |
C10 | C02 | O03 | H021 | 118.0° | 120.1° |
C10 | C02 | C01 | H021 | 110.8° | 120.0° |
C02 | C10 | C33 | H331 | 0.5° | 0.4° |
C10 | C02 | C01 | H013 | 180.0° | 180.0° |
C10 | C02 | C01 | H012 | 60.0° | 60.0° |
C10 | C02 | C01 | H011 | 60.0° | 60.0° |
C05 | C04 | O03 | H041 | 119.4° | 119.9° |
C05 | C04 | O03 | H042 | 119.5° | 120.1° |
C04 | C05 | C06 | N09 | 179.1° | 179.7° |
C04 | C05 | C06 | N07 | 177.8° | 179.9° |
C05 | C04 | O03 | C02 | 114.1° | 180.0° |
C04 | C05 | N09 | N08 | 178.0° | 179.9° |
C05 | C04 | H041 | H042 | 121.7° | 120.0° |
C04 | C05 | C06 | H061 | 2.1° | 0.1° |
C04 | C05 | N09 | H091 | 1.9° | 0.0° |
O03 | C04 | C05 | C06 | 170.8° | 0.4° |
C04 | O03 | C02 | C01 | 177.0° | 90.1° |
O03 | C04 | C05 | N09 | 10.3° | 180.0° |
C04 | O03 | C02 | H021 | 69.8° | 30.0° |
O03 | C04 | H041 | H042 | 121.6° | 120.0° |
C05 | C06 | N07 | H061 | 180.0° | 180.0° |
C05 | C06 | N07 | N08 | 1.0° | 0.0° |
C06 | C05 | N09 | N08 | 1.0° | 0.4° |
C06 | C05 | C04 | H041 | 69.8° | 120.3° |
C06 | C05 | C04 | H042 | 51.4° | 119.7° |
C06 | C05 | N09 | H091 | 179.0° | 179.7° |
N07 | C06 | C05 | N09 | 1.3° | 0.2° |
C06 | N07 | N08 | N09 | 0.4° | 0.2° |
O03 | C02 | C01 | H021 | 114.2° | 120.1° |
O03 | C02 | C01 | H013 | 45.0° | 60.0° |
O03 | C02 | C01 | H012 | 165.0° | 180.0° |
O03 | C02 | C01 | H011 | 75.0° | 60.0° |
C02 | O03 | C04 | H041 | 5.4° | 60.1° |
C02 | O03 | C04 | H042 | 126.5° | 59.9° |
C02 | C01 | H013 | H012 | 120.0° | 120.0° |
C02 | C01 | H013 | H011 | 120.0° | 120.0° |
C02 | C01 | H012 | H011 | 120.0° | 120.1° |
C05 | N09 | N08 | N07 | 0.4° | 0.4° |
C05 | N09 | N08 | H091 | 180.0° | 179.9° |
N09 | C05 | C04 | H041 | 109.2° | 60.1° |
N09 | C05 | C04 | H042 | 129.7° | 59.9° |
N09 | C05 | C06 | H061 | 178.8° | 179.8° |
N08 | N07 | C06 | H061 | 179.0° | 180.0° |
N07 | N08 | N09 | H091 | 179.6° | 179.7° |
H243 | C24 | H242 | H241 | 120.0° | 119.9° |
H311 | C31 | C32 | H321 | 0.1° | 0.0° |
H321 | C32 | C33 | H331 | 0.9° | 0.0° |
H201 | C20 | C19 | H191 | 0.2° | 0.1° |
H013 | C01 | H012 | H011 | 120.0° | 120.0° |
H013 | C01 | C02 | H021 | 69.2° | 60.0° |
H012 | C01 | C02 | H021 | 50.8° | 60.0° |
H011 | C01 | C02 | H021 | 170.8° | 180.0° |