S1I
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S08 | C07 | sing | 1.71Å | 1.62Å | Aromatic |
S08 | C04 | sing | 1.76Å | 1.63Å | Aromatic |
N03 | C02 | doub | 1.31Å | 1.25Å | |
C07 | C06 | doub | 1.35Å | 1.42Å | Aromatic |
C02 | C04 | sing | 1.47Å | 1.49Å | |
C02 | N01 | sing | 1.38Å | 1.44Å | |
C04 | C05 | doub | 1.35Å | 1.41Å | Aromatic |
C06 | C05 | sing | 1.39Å | 1.51Å | Aromatic |
C06 | C09 | sing | 1.48Å | 1.51Å | |
C10 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C09 | C32 | sing | 1.39Å | 1.38Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
C32 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
C13 | N14 | sing | 1.40Å | 1.45Å | |
N14 | C15 | sing | 1.35Å | 1.44Å | |
O16 | C15 | doub | 1.21Å | 1.19Å | |
C15 | C17 | sing | 1.51Å | 1.54Å | |
C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
C30 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
C31 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
C26 | O25 | sing | 1.36Å | 1.41Å | |
C26 | C27 | doub | 1.39Å | 1.38Å | Aromatic |
O25 | C17 | sing | 1.43Å | 1.41Å | |
C17 | C24 | sing | 1.53Å | 1.53Å | |
C17 | C18 | sing | 1.53Å | 1.53Å | |
C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
C24 | C23 | sing | 1.53Å | 1.52Å | |
C18 | C19 | sing | 1.53Å | 1.51Å | |
C23 | C20 | sing | 1.53Å | 1.52Å | |
C19 | C20 | sing | 1.53Å | 1.53Å | |
C20 | F22 | sing | 1.40Å | 1.37Å | |
C20 | F21 | sing | 1.40Å | 1.37Å | |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C23 | H232 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C24 | H242 | sing | 1.09Å | 1.10Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C07 | H071 | sing | 1.08Å | 1.08Å | |
C27 | H271 | sing | 1.08Å | 1.08Å | |
C28 | H281 | sing | 1.08Å | 1.08Å | |
C29 | H291 | sing | 1.08Å | 1.08Å | |
C30 | H301 | sing | 1.08Å | 1.08Å | |
C31 | H311 | sing | 1.08Å | 1.08Å | |
C32 | H321 | sing | 1.08Å | 1.08Å | |
N01 | H012 | sing | 0.97Å | 1.00Å | |
N03 | H031 | sing | 0.97Å | 1.00Å | |
N14 | H141 | sing | 0.97Å | 1.00Å | |
N01 | H011 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C07 | S08 | C04 | 100.4° | 91.7° |
S08 | C07 | C06 | 107.8° | 110.7° |
S08 | C07 | H071 | 126.1° | 124.7° |
S08 | C04 | C02 | 122.7° | 125.2° |
S08 | C04 | C05 | 110.7° | 109.5° |
N03 | C02 | C04 | 116.5° | 120.0° |
N03 | C02 | N01 | 124.8° | 120.0° |
C02 | N03 | H031 | 112.0° | 120.0° |
C07 | C06 | C05 | 112.9° | 114.5° |
C07 | C06 | C09 | 124.5° | 122.8° |
C06 | C07 | H071 | 126.1° | 124.6° |
C04 | C02 | N01 | 118.7° | 120.0° |
C02 | C04 | C05 | 126.7° | 125.2° |
C02 | N01 | H012 | 120.0° | 120.0° |
C02 | N01 | H011 | 120.0° | 120.0° |
C04 | C05 | C06 | 108.3° | 113.5° |
C04 | C05 | H051 | 125.9° | 123.2° |
C05 | C06 | C09 | 122.6° | 122.7° |
C06 | C05 | H051 | 125.9° | 123.3° |
C06 | C09 | C10 | 119.1° | 120.1° |
C06 | C09 | C32 | 119.4° | 120.1° |
C09 | C10 | C11 | 119.0° | 120.0° |
C10 | C09 | C32 | 121.5° | 119.8° |
C09 | C10 | H101 | 120.5° | 120.0° |
C10 | C11 | C12 | 120.4° | 120.2° |
C11 | C10 | H101 | 120.5° | 120.0° |
C10 | C11 | H111 | 119.8° | 119.9° |
C09 | C32 | C13 | 118.8° | 119.8° |
C09 | C32 | H321 | 120.6° | 120.1° |
C11 | C12 | C13 | 119.2° | 120.2° |
C12 | C11 | H111 | 119.8° | 119.9° |
C11 | C12 | H121 | 120.4° | 119.9° |
C32 | C13 | C12 | 121.1° | 120.0° |
C32 | C13 | N14 | 115.6° | 120.0° |
C13 | C32 | H321 | 120.6° | 120.1° |
C12 | C13 | N14 | 123.2° | 120.0° |
C13 | C12 | H121 | 120.4° | 119.9° |
C13 | N14 | C15 | 122.8° | 120.0° |
C13 | N14 | H141 | 118.6° | 119.9° |
N14 | C15 | O16 | 122.8° | 120.0° |
N14 | C15 | C17 | 114.1° | 120.0° |
C15 | N14 | H141 | 118.6° | 120.1° |
O16 | C15 | C17 | 122.9° | 120.0° |
C15 | C17 | O25 | 113.1° | 109.5° |
C15 | C17 | C24 | 101.0° | 109.5° |
C15 | C17 | C18 | 112.0° | 109.5° |
C31 | C30 | C29 | 119.1° | 120.1° |
C30 | C31 | C26 | 119.0° | 119.9° |
C31 | C30 | H301 | 120.5° | 120.0° |
C30 | C31 | H311 | 120.5° | 120.1° |
C30 | C29 | C28 | 121.4° | 120.1° |
C30 | C29 | H291 | 119.3° | 120.0° |
C29 | C30 | H301 | 120.5° | 119.9° |
C31 | C26 | O25 | 122.2° | 120.0° |
C31 | C26 | C27 | 122.1° | 119.9° |
C26 | C31 | H311 | 120.5° | 120.0° |
C29 | C28 | C27 | 119.9° | 120.0° |
C29 | C28 | H281 | 120.0° | 120.0° |
C28 | C29 | H291 | 119.3° | 119.9° |
O25 | C26 | C27 | 115.7° | 120.0° |
C26 | O25 | C17 | 117.8° | 117.0° |
C26 | C27 | C28 | 118.5° | 119.9° |
C26 | C27 | H271 | 120.7° | 120.1° |
O25 | C17 | C24 | 103.8° | 109.5° |
O25 | C17 | C18 | 116.3° | 109.5° |
C24 | C17 | C18 | 109.1° | 109.5° |
C17 | C24 | C23 | 112.3° | 109.5° |
C17 | C24 | H242 | 108.7° | 109.5° |
C17 | C24 | H241 | 108.8° | 109.5° |
C17 | C18 | C19 | 110.4° | 109.5° |
C17 | C18 | H182 | 109.2° | 109.4° |
C17 | C18 | H181 | 109.2° | 109.5° |
C28 | C27 | H271 | 120.7° | 120.0° |
C27 | C28 | H281 | 120.1° | 120.0° |
C24 | C23 | C20 | 108.7° | 109.4° |
C24 | C23 | H232 | 109.7° | 109.5° |
C24 | C23 | H231 | 109.7° | 109.5° |
C23 | C24 | H242 | 108.8° | 109.5° |
C23 | C24 | H241 | 108.8° | 109.5° |
C18 | C19 | C20 | 112.6° | 109.5° |
C19 | C18 | H182 | 109.2° | 109.5° |
C19 | C18 | H181 | 109.2° | 109.5° |
C18 | C19 | H192 | 108.7° | 109.5° |
C18 | C19 | H191 | 108.7° | 109.5° |
C23 | C20 | C19 | 112.3° | 109.5° |
C23 | C20 | F22 | 108.3° | 109.4° |
C23 | C20 | F21 | 109.2° | 109.5° |
C20 | C23 | H232 | 109.7° | 109.5° |
C20 | C23 | H231 | 109.7° | 109.5° |
C19 | C20 | F22 | 107.9° | 109.5° |
C19 | C20 | F21 | 110.1° | 109.5° |
C20 | C19 | H192 | 108.7° | 109.5° |
C20 | C19 | H191 | 108.7° | 109.5° |
F22 | C20 | F21 | 108.9° | 109.4° |
H182 | C18 | H181 | 109.5° | 109.4° |
H192 | C19 | H191 | 109.5° | 109.4° |
H232 | C23 | H231 | 109.4° | 109.5° |
H242 | C24 | H241 | 109.5° | 109.4° |
H012 | N01 | H011 | 120.0° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S08 | C07 | C06 | H071 | 180.0° | 179.7° |
C07 | S08 | C04 | C02 | 179.4° | 179.9° |
C07 | S08 | C04 | C05 | 0.2° | 0.3° |
S08 | C07 | C06 | C05 | 1.8° | 0.3° |
S08 | C07 | C06 | C09 | 179.8° | 179.7° |
S08 | C04 | C02 | N03 | 0.8° | 179.6° |
C04 | S08 | C07 | C06 | 1.2° | 0.4° |
S08 | C04 | C02 | C05 | 179.5° | 179.7° |
S08 | C04 | C02 | N01 | 179.0° | 0.3° |
S08 | C04 | C05 | C06 | 0.8° | 0.3° |
S08 | C04 | C05 | H051 | 179.2° | 179.8° |
C04 | S08 | C07 | H071 | 178.8° | 179.9° |
N03 | C02 | C04 | N01 | 178.2° | 179.9° |
N03 | C02 | C04 | C05 | 178.7° | 0.0° |
N03 | C02 | N01 | H012 | 178.1° | 180.0° |
N03 | C02 | N01 | H011 | 2.0° | 0.1° |
C07 | C06 | C05 | C04 | 1.7° | 0.0° |
C07 | C06 | C05 | C09 | 178.0° | 180.0° |
C07 | C06 | C09 | C10 | 1.6° | 180.0° |
C07 | C06 | C09 | C32 | 176.8° | 0.0° |
C07 | C06 | C05 | H051 | 178.3° | 180.0° |
C02 | C04 | C05 | C06 | 179.6° | 180.0° |
C02 | C04 | C05 | H051 | 0.4° | 0.0° |
C04 | C02 | N01 | H012 | 0.0° | 0.1° |
C04 | C02 | N03 | H031 | 178.1° | 180.0° |
C04 | C02 | N01 | H011 | 180.0° | 179.9° |
N01 | C02 | C04 | C05 | 0.5° | 180.0° |
C02 | N01 | H012 | H011 | 180.0° | 179.9° |
N01 | C02 | N03 | H031 | 0.0° | 0.1° |
C04 | C05 | C06 | H051 | 180.0° | 180.0° |
C04 | C05 | C06 | C09 | 179.7° | 180.0° |
C05 | C06 | C09 | C10 | 176.2° | 0.0° |
C05 | C06 | C09 | C32 | 5.4° | 180.0° |
C05 | C06 | C07 | H071 | 178.2° | 180.0° |
C06 | C09 | C10 | C32 | 178.3° | 180.0° |
C06 | C09 | C10 | C11 | 179.7° | 180.0° |
C06 | C09 | C32 | C13 | 178.6° | 180.0° |
C06 | C09 | C10 | H101 | 0.3° | 0.2° |
C09 | C06 | C05 | H051 | 0.3° | 0.0° |
C09 | C06 | C07 | H071 | 0.2° | 0.0° |
C06 | C09 | C32 | H321 | 1.4° | 0.0° |
C09 | C10 | C11 | H101 | 180.0° | 179.8° |
C09 | C10 | C11 | C12 | 0.2° | 0.0° |
C10 | C09 | C32 | C13 | 3.1° | 0.0° |
C09 | C10 | C11 | H111 | 179.8° | 180.0° |
C10 | C09 | C32 | H321 | 176.9° | 180.0° |
C11 | C10 | C09 | C32 | 1.4° | 0.0° |
C10 | C11 | C12 | H111 | 180.0° | 179.9° |
C10 | C11 | C12 | C13 | 0.7° | 0.0° |
C10 | C11 | C12 | H121 | 179.3° | 180.0° |
C09 | C32 | C13 | H321 | 180.0° | 180.0° |
C09 | C32 | C13 | C12 | 3.6° | 0.1° |
C09 | C32 | C13 | N14 | 179.9° | 180.0° |
C32 | C09 | C10 | H101 | 178.6° | 179.8° |
C11 | C12 | C13 | C32 | 2.4° | 0.1° |
C11 | C12 | C13 | H121 | 180.0° | 180.0° |
C11 | C12 | C13 | N14 | 178.6° | 179.9° |
C12 | C11 | C10 | H101 | 179.9° | 179.8° |
C32 | C13 | C12 | N14 | 176.2° | 179.9° |
C32 | C13 | N14 | C15 | 145.7° | 148.7° |
C32 | C13 | C12 | H121 | 177.6° | 180.0° |
C32 | C13 | N14 | H141 | 34.3° | 31.3° |
C12 | C13 | N14 | C15 | 30.7° | 31.2° |
C13 | C12 | C11 | H111 | 179.3° | 179.9° |
C12 | C13 | C32 | H321 | 176.4° | 180.0° |
C12 | C13 | N14 | H141 | 149.3° | 148.8° |
C13 | N14 | C15 | H141 | 180.0° | 180.0° |
C13 | N14 | C15 | O16 | 1.0° | 3.2° |
C13 | N14 | C15 | C17 | 176.1° | 176.8° |
N14 | C13 | C12 | H121 | 1.4° | 0.1° |
N14 | C13 | C32 | H321 | 0.1° | 0.1° |
N14 | C15 | O16 | C17 | 174.6° | 180.0° |
N14 | C15 | C17 | O25 | 21.8° | 46.7° |
N14 | C15 | C17 | C24 | 88.6° | 73.3° |
N14 | C15 | C17 | C18 | 155.5° | 166.7° |
O16 | C15 | C17 | O25 | 163.2° | 133.3° |
O16 | C15 | C17 | C24 | 86.5° | 106.7° |
O16 | C15 | C17 | C18 | 29.5° | 13.3° |
O16 | C15 | N14 | H141 | 179.0° | 176.8° |
C15 | C17 | O25 | C26 | 78.8° | 51.5° |
C15 | C17 | O25 | C24 | 108.6° | 120.0° |
C15 | C17 | O25 | C18 | 131.6° | 120.0° |
C15 | C17 | C24 | C18 | 118.1° | 120.0° |
C15 | C17 | C24 | C23 | 178.0° | 60.0° |
C15 | C17 | C18 | C19 | 167.4° | 60.0° |
C15 | C17 | C18 | H182 | 47.2° | 60.0° |
C15 | C17 | C18 | H181 | 72.5° | 180.0° |
C15 | C17 | C24 | H242 | 61.5° | 179.9° |
C15 | C17 | C24 | H241 | 57.6° | 60.0° |
C17 | C15 | N14 | H141 | 3.9° | 3.2° |
C31 | C30 | C29 | H301 | 180.0° | 179.5° |
C30 | C31 | C26 | H311 | 180.0° | 179.5° |
C31 | C30 | C29 | C28 | 0.5° | 0.3° |
C30 | C31 | C26 | O25 | 179.8° | 179.7° |
C30 | C31 | C26 | C27 | 1.5° | 0.5° |
C31 | C30 | C29 | H291 | 179.5° | 179.7° |
C29 | C30 | C31 | C26 | 0.1° | 0.5° |
C30 | C29 | C28 | H291 | 180.0° | 180.0° |
C30 | C29 | C28 | C27 | 0.4° | 0.1° |
C30 | C29 | C28 | H281 | 179.7° | 180.0° |
C29 | C30 | C31 | H311 | 179.9° | 180.0° |
C31 | C26 | O25 | C27 | 178.4° | 179.7° |
C31 | C26 | O25 | C17 | 33.4° | 1.0° |
C31 | C26 | C27 | C28 | 2.4° | 0.3° |
C31 | C26 | C27 | H271 | 177.6° | 179.8° |
C26 | C31 | C30 | H301 | 179.9° | 180.0° |
C29 | C28 | C27 | C26 | 1.8° | 0.1° |
C29 | C28 | C27 | H281 | 180.0° | 179.9° |
C29 | C28 | C27 | H271 | 178.2° | 180.0° |
C28 | C29 | C30 | H301 | 179.5° | 179.8° |
C26 | O25 | C17 | C24 | 172.6° | 171.5° |
C26 | O25 | C17 | C18 | 52.8° | 68.5° |
O25 | C26 | C27 | C28 | 179.2° | 180.0° |
O25 | C26 | C27 | H271 | 0.8° | 0.1° |
O25 | C26 | C31 | H311 | 0.1° | 0.3° |
C27 | C26 | O25 | C17 | 148.2° | 179.2° |
C26 | C27 | C28 | H271 | 180.0° | 179.9° |
C26 | C27 | C28 | H281 | 178.3° | 180.0° |
C27 | C26 | C31 | H311 | 178.4° | 180.0° |
O25 | C17 | C24 | C18 | 124.6° | 120.0° |
O25 | C17 | C24 | C23 | 64.6° | 180.0° |
O25 | C17 | C18 | C19 | 60.5° | 180.0° |
O25 | C17 | C18 | H182 | 179.3° | 60.0° |
O25 | C17 | C18 | H181 | 59.6° | 60.0° |
O25 | C17 | C24 | H242 | 55.8° | 59.9° |
O25 | C17 | C24 | H241 | 175.0° | 60.0° |
C17 | C24 | C23 | H242 | 120.4° | 120.0° |
C17 | C24 | C23 | H241 | 120.4° | 120.0° |
C24 | C17 | C18 | C19 | 56.4° | 60.0° |
C17 | C24 | C23 | C20 | 58.3° | 60.0° |
C24 | C17 | C18 | H182 | 63.7° | 180.0° |
C24 | C17 | C18 | H181 | 176.5° | 60.0° |
C17 | C24 | C23 | H232 | 61.6° | 60.0° |
C17 | C24 | C23 | H231 | 178.2° | 180.0° |
C17 | C24 | H242 | H241 | 118.7° | 120.0° |
C18 | C17 | C24 | C23 | 60.0° | 60.0° |
C17 | C18 | C19 | H182 | 120.1° | 120.0° |
C17 | C18 | C19 | H181 | 120.1° | 120.0° |
C17 | C18 | C19 | C20 | 54.6° | 60.0° |
C17 | C18 | H182 | H181 | 119.6° | 120.0° |
C17 | C18 | C19 | H192 | 175.0° | 60.0° |
C17 | C18 | C19 | H191 | 65.9° | 180.0° |
C18 | C17 | C24 | H242 | 179.6° | 60.1° |
C18 | C17 | C24 | H241 | 60.4° | 180.0° |
C27 | C28 | C29 | H291 | 179.6° | 179.9° |
C24 | C23 | C20 | H232 | 119.9° | 120.0° |
C24 | C23 | C20 | H231 | 119.9° | 120.0° |
C24 | C23 | C20 | C19 | 54.3° | 60.0° |
C24 | C23 | C20 | F22 | 64.8° | 180.0° |
C24 | C23 | C20 | F21 | 176.6° | 60.1° |
C24 | C23 | H232 | H231 | 120.3° | 120.0° |
C23 | C24 | H242 | H241 | 118.7° | 120.0° |
C18 | C19 | C20 | C23 | 54.0° | 60.0° |
C18 | C19 | C20 | H192 | 120.5° | 120.0° |
C18 | C19 | C20 | H191 | 120.5° | 120.0° |
C18 | C19 | C20 | F22 | 65.3° | 180.0° |
C18 | C19 | C20 | F21 | 176.0° | 60.0° |
C19 | C18 | H182 | H181 | 119.5° | 120.0° |
C18 | C19 | H192 | H191 | 118.6° | 120.0° |
C23 | C20 | C19 | F22 | 119.3° | 120.0° |
C23 | C20 | C19 | F21 | 121.9° | 120.0° |
C23 | C20 | F22 | F21 | 118.7° | 120.0° |
C23 | C20 | C19 | H192 | 174.5° | 60.0° |
C23 | C20 | C19 | H191 | 66.4° | 180.0° |
C20 | C23 | H232 | H231 | 120.3° | 120.0° |
C20 | C23 | C24 | H242 | 178.7° | 60.0° |
C20 | C23 | C24 | H241 | 62.1° | 180.0° |
C19 | C20 | F22 | F21 | 119.5° | 120.0° |
C20 | C19 | C18 | H182 | 65.6° | 180.0° |
C20 | C19 | C18 | H181 | 174.7° | 60.0° |
C20 | C19 | H192 | H191 | 118.5° | 120.0° |
C19 | C20 | C23 | H232 | 65.6° | 59.9° |
C19 | C20 | C23 | H231 | 174.1° | 180.0° |
F22 | C20 | C19 | H192 | 55.2° | 60.0° |
F22 | C20 | C19 | H191 | 174.2° | 60.0° |
F22 | C20 | C23 | H232 | 175.3° | 60.1° |
F22 | C20 | C23 | H231 | 55.1° | 60.0° |
F21 | C20 | C19 | H192 | 63.6° | 180.0° |
F21 | C20 | C19 | H191 | 55.5° | 60.0° |
F21 | C20 | C23 | H232 | 56.8° | 180.0° |
F21 | C20 | C23 | H231 | 63.5° | 59.9° |
H101 | C10 | C11 | H111 | 0.1° | 0.2° |
H111 | C11 | C12 | H121 | 0.6° | 0.0° |
H182 | C18 | C19 | H192 | 54.9° | 60.0° |
H182 | C18 | C19 | H191 | 174.0° | 60.0° |
H181 | C18 | C19 | H192 | 64.8° | 179.9° |
H181 | C18 | C19 | H191 | 54.2° | 60.0° |
H232 | C23 | C24 | H242 | 58.8° | 180.0° |
H232 | C23 | C24 | H241 | 178.0° | 60.0° |
H231 | C23 | C24 | H242 | 61.4° | 60.0° |
H231 | C23 | C24 | H241 | 57.8° | 60.0° |
H271 | C27 | C28 | H281 | 1.7° | 0.1° |
H281 | C28 | C29 | H291 | 0.3° | 0.0° |
H291 | C29 | C30 | H301 | 0.5° | 0.3° |
H301 | C30 | C31 | H311 | 0.1° | 0.5° |