99O
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O25 | C23 | sing | 1.43Å | 1.44Å | |
C23 | C22 | sing | 1.53Å | 1.47Å | |
C23 | C24 | sing | 1.54Å | 1.55Å | |
C22 | C21 | sing | 1.53Å | 1.45Å | |
C21 | C20 | sing | 1.53Å | 1.54Å | |
C24 | N18 | sing | 1.47Å | 1.53Å | |
N18 | C20 | sing | 1.47Å | 1.54Å | |
N18 | S15 | sing | 1.66Å | 1.71Å | |
O17 | S15 | doub | 1.42Å | 1.47Å | |
C11 | C12 | doub | 1.37Å | 1.53Å | Aromatic |
C11 | C10 | sing | 1.40Å | 1.54Å | Aromatic |
C12 | C05 | sing | 1.41Å | 1.54Å | Aromatic |
S15 | O16 | doub | 1.42Å | 1.46Å | |
S15 | C06 | sing | 1.76Å | 1.77Å | |
C10 | C09 | doub | 1.38Å | 1.55Å | Aromatic |
C05 | C06 | doub | 1.40Å | 1.57Å | Aromatic |
C05 | C01 | sing | 1.40Å | 1.50Å | Aromatic |
C06 | C07 | sing | 1.37Å | 1.55Å | Aromatic |
C01 | C09 | sing | 1.40Å | 1.47Å | Aromatic |
C01 | C02 | doub | 1.39Å | 1.51Å | Aromatic |
C09 | C04 | sing | 1.47Å | 1.57Å | |
C07 | C08 | doub | 1.39Å | 1.53Å | Aromatic |
C02 | C08 | sing | 1.38Å | 1.55Å | Aromatic |
C02 | N03 | sing | 1.39Å | 1.52Å | |
C04 | O13 | doub | 1.22Å | 1.19Å | |
C04 | N03 | sing | 1.36Å | 1.52Å | |
N03 | C14 | sing | 1.46Å | 1.45Å | |
C19 | C14 | sing | 1.53Å | 1.54Å | |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C22 | H222 | sing | 1.09Å | 1.10Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C24 | H242 | sing | 1.09Å | 1.10Å | |
C07 | H071 | sing | 1.08Å | 1.08Å | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C19 | H193 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
O25 | H251 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O25 | C23 | C22 | 106.7° | 109.5° |
O25 | C23 | C24 | 109.3° | 109.5° |
O25 | C23 | H231 | 109.7° | 109.5° |
C23 | O25 | H251 | 109.5° | 114.0° |
C22 | C23 | C24 | 113.5° | 109.3° |
C23 | C22 | C21 | 113.3° | 109.5° |
C23 | C22 | H221 | 108.5° | 109.4° |
C23 | C22 | H222 | 108.5° | 109.5° |
C22 | C23 | H231 | 109.3° | 109.5° |
C23 | C24 | N18 | 113.8° | 108.8° |
C23 | C24 | H241 | 108.4° | 109.7° |
C23 | C24 | H242 | 108.4° | 109.7° |
C24 | C23 | H231 | 108.3° | 109.6° |
C22 | C21 | C20 | 114.8° | 109.3° |
C22 | C21 | H211 | 108.1° | 109.4° |
C22 | C21 | H212 | 108.1° | 109.5° |
C21 | C22 | H221 | 108.5° | 109.5° |
C21 | C22 | H222 | 108.5° | 109.5° |
C21 | C20 | N18 | 114.5° | 108.9° |
C21 | C20 | H201 | 108.2° | 109.6° |
C21 | C20 | H202 | 108.2° | 109.6° |
C20 | C21 | H211 | 108.1° | 109.5° |
C20 | C21 | H212 | 108.1° | 109.5° |
C24 | N18 | C20 | 103.4° | 118.7° |
C24 | N18 | S15 | 120.3° | 120.7° |
N18 | C24 | H241 | 108.4° | 109.5° |
N18 | C24 | H242 | 108.4° | 109.6° |
C20 | N18 | S15 | 116.9° | 120.6° |
N18 | C20 | H201 | 108.2° | 109.6° |
N18 | C20 | H202 | 108.2° | 109.6° |
N18 | S15 | O17 | 112.6° | 106.4° |
N18 | S15 | O16 | 109.9° | 106.4° |
N18 | S15 | C06 | 102.3° | 107.2° |
O17 | S15 | O16 | 107.5° | 123.2° |
O17 | S15 | C06 | 116.3° | 106.4° |
C12 | C11 | C10 | 121.1° | 123.2° |
C11 | C12 | C05 | 117.7° | 118.9° |
C12 | C11 | H111 | 119.5° | 118.5° |
C11 | C12 | H121 | 121.2° | 120.5° |
C11 | C10 | C09 | 119.5° | 119.7° |
C11 | C10 | H101 | 120.3° | 120.1° |
C10 | C11 | H111 | 119.5° | 118.4° |
C12 | C05 | C06 | 125.3° | 125.8° |
C12 | C05 | C01 | 119.1° | 117.2° |
C05 | C12 | H121 | 121.1° | 120.6° |
O16 | S15 | C06 | 108.1° | 106.4° |
S15 | C06 | C05 | 123.1° | 120.8° |
S15 | C06 | C07 | 115.0° | 120.7° |
C10 | C09 | C01 | 117.1° | 116.7° |
C10 | C09 | C04 | 136.4° | 139.1° |
C09 | C10 | H101 | 120.2° | 120.1° |
C06 | C05 | C01 | 115.6° | 117.1° |
C05 | C06 | C07 | 121.7° | 118.5° |
C05 | C01 | C09 | 125.5° | 124.3° |
C05 | C01 | C02 | 123.9° | 125.1° |
C06 | C07 | C08 | 120.5° | 123.2° |
C06 | C07 | H071 | 119.7° | 118.4° |
C09 | C01 | C02 | 110.6° | 110.6° |
C01 | C09 | C04 | 106.6° | 104.2° |
C01 | C02 | C08 | 121.2° | 116.1° |
C01 | C02 | N03 | 108.0° | 106.9° |
C09 | C04 | O13 | 126.4° | 126.0° |
C09 | C04 | N03 | 107.7° | 108.0° |
C07 | C08 | C02 | 117.0° | 120.0° |
C08 | C07 | H071 | 119.7° | 118.4° |
C07 | C08 | H081 | 121.5° | 120.0° |
C08 | C02 | N03 | 130.8° | 137.0° |
C02 | C08 | H081 | 121.5° | 120.0° |
C02 | N03 | C04 | 107.1° | 110.3° |
C02 | N03 | C14 | 123.4° | 124.8° |
O13 | C04 | N03 | 125.8° | 126.0° |
C04 | N03 | C14 | 129.5° | 124.9° |
N03 | C14 | C19 | 105.9° | 109.5° |
N03 | C14 | H142 | 110.4° | 109.4° |
N03 | C14 | H141 | 110.3° | 109.5° |
C19 | C14 | H142 | 110.4° | 109.4° |
C19 | C14 | H141 | 110.4° | 109.5° |
C14 | C19 | H193 | 109.5° | 109.4° |
C14 | C19 | H191 | 109.5° | 109.5° |
C14 | C19 | H192 | 109.4° | 109.5° |
H201 | C20 | H202 | 109.5° | 109.6° |
H211 | C21 | H212 | 109.5° | 109.5° |
H221 | C22 | H222 | 109.5° | 109.5° |
H241 | C24 | H242 | 109.5° | 109.6° |
H142 | C14 | H141 | 109.5° | 109.5° |
H193 | C19 | H191 | 109.4° | 109.5° |
H193 | C19 | H192 | 109.5° | 109.4° |
H191 | C19 | H192 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O25 | C23 | C22 | C24 | 120.5° | 119.9° |
O25 | C23 | C22 | H231 | 118.5° | 120.1° |
O25 | C23 | C24 | H231 | 119.4° | 120.1° |
O25 | C23 | C22 | C21 | 74.6° | 178.7° |
O25 | C23 | C24 | N18 | 62.9° | 174.6° |
O25 | C23 | C22 | H221 | 164.8° | 61.3° |
O25 | C23 | C22 | H222 | 45.9° | 58.6° |
O25 | C23 | C24 | H241 | 57.7° | 65.6° |
O25 | C23 | C24 | H242 | 176.4° | 54.7° |
C22 | C23 | C24 | H231 | 121.6° | 119.9° |
C23 | C22 | C21 | H221 | 120.6° | 120.0° |
C23 | C22 | C21 | H222 | 120.6° | 120.1° |
C23 | C22 | C21 | C20 | 44.2° | 61.3° |
C22 | C23 | C24 | N18 | 56.1° | 54.7° |
C23 | C22 | C21 | H211 | 165.0° | 178.7° |
C23 | C22 | C21 | H212 | 76.6° | 58.7° |
C23 | C22 | H221 | H222 | 118.3° | 119.9° |
C22 | C23 | C24 | H241 | 176.7° | 174.4° |
C22 | C23 | C24 | H242 | 64.5° | 65.2° |
C22 | C23 | O25 | H251 | 180.0° | 60.0° |
C24 | C23 | C22 | C21 | 45.9° | 61.4° |
C23 | C24 | N18 | H241 | 120.6° | 119.8° |
C23 | C24 | N18 | H242 | 120.6° | 119.9° |
C23 | C24 | N18 | C20 | 57.8° | 53.5° |
C23 | C24 | N18 | S15 | 169.5° | 126.4° |
C24 | C23 | C22 | H221 | 74.6° | 58.6° |
C24 | C23 | C22 | H222 | 166.5° | 178.5° |
C23 | C24 | H241 | H242 | 118.0° | 120.4° |
C24 | C23 | O25 | H251 | 56.8° | 179.8° |
C22 | C21 | C20 | H211 | 120.8° | 119.9° |
C22 | C21 | C20 | H212 | 120.8° | 120.0° |
C22 | C21 | C20 | N18 | 52.1° | 54.6° |
C22 | C21 | C20 | H201 | 68.6° | 174.4° |
C22 | C21 | C20 | H202 | 172.9° | 65.3° |
C22 | C21 | H211 | H212 | 117.5° | 120.0° |
C21 | C22 | H221 | H222 | 118.2° | 120.0° |
C21 | C22 | C23 | H231 | 166.9° | 58.6° |
C21 | C20 | N18 | C24 | 55.7° | 53.5° |
C21 | C20 | N18 | H201 | 120.8° | 119.9° |
C21 | C20 | N18 | H202 | 120.8° | 119.9° |
C21 | C20 | N18 | S15 | 169.7° | 126.4° |
C21 | C20 | H201 | H202 | 117.7° | 120.3° |
C20 | C21 | H211 | H212 | 117.6° | 120.1° |
C20 | C21 | C22 | H221 | 76.4° | 58.6° |
C20 | C21 | C22 | H222 | 164.8° | 178.6° |
C24 | N18 | C20 | S15 | 134.6° | 180.0° |
C24 | N18 | S15 | O17 | 62.3° | 148.5° |
C24 | N18 | S15 | O16 | 177.9° | 15.5° |
C24 | N18 | S15 | C06 | 63.3° | 98.0° |
C24 | N18 | C20 | H201 | 65.0° | 173.4° |
C24 | N18 | C20 | H202 | 176.5° | 66.3° |
N18 | C24 | H241 | H242 | 118.0° | 120.3° |
N18 | C24 | C23 | H231 | 177.7° | 65.3° |
C20 | N18 | S15 | O17 | 171.1° | 31.6° |
C20 | N18 | S15 | O16 | 51.2° | 164.6° |
C20 | N18 | S15 | C06 | 63.4° | 81.9° |
N18 | C20 | H201 | H202 | 117.7° | 120.2° |
N18 | C20 | C21 | H211 | 172.9° | 174.5° |
N18 | C20 | C21 | H212 | 68.6° | 65.4° |
C20 | N18 | C24 | H241 | 178.4° | 173.4° |
C20 | N18 | C24 | H242 | 62.9° | 66.4° |
N18 | S15 | O17 | O16 | 121.2° | 122.9° |
N18 | S15 | O17 | C06 | 117.5° | 114.1° |
N18 | S15 | O16 | C06 | 110.9° | 114.1° |
N18 | S15 | C06 | C05 | 77.9° | 67.4° |
N18 | S15 | C06 | C07 | 97.4° | 112.6° |
S15 | N18 | C20 | H201 | 69.6° | 6.5° |
S15 | N18 | C20 | H202 | 48.9° | 113.7° |
S15 | N18 | C24 | H241 | 48.9° | 6.6° |
S15 | N18 | C24 | H242 | 69.8° | 113.7° |
O17 | S15 | O16 | C06 | 126.3° | 123.0° |
O17 | S15 | C06 | C05 | 45.2° | 179.1° |
O17 | S15 | C06 | C07 | 139.5° | 0.9° |
C12 | C11 | C10 | H111 | 180.0° | 180.0° |
C11 | C12 | C05 | H121 | 180.0° | 179.9° |
C12 | C11 | C10 | C09 | 0.0° | 0.1° |
C11 | C12 | C05 | C06 | 179.5° | 179.6° |
C11 | C12 | C05 | C01 | 1.0° | 0.2° |
C12 | C11 | C10 | H101 | 180.0° | 179.7° |
C10 | C11 | C12 | C05 | 0.4° | 0.1° |
C11 | C10 | C09 | H101 | 180.0° | 179.8° |
C11 | C10 | C09 | C01 | 0.1° | 0.3° |
C11 | C10 | C09 | C04 | 179.3° | 179.6° |
C10 | C11 | C12 | H121 | 179.6° | 180.0° |
C12 | C05 | C06 | S15 | 3.8° | 0.6° |
C12 | C05 | C06 | C01 | 179.5° | 179.3° |
C12 | C05 | C06 | C07 | 178.8° | 179.4° |
C12 | C05 | C01 | C09 | 1.3° | 0.6° |
C12 | C05 | C01 | C02 | 179.8° | 179.8° |
C05 | C12 | C11 | H111 | 179.6° | 179.9° |
O16 | S15 | C06 | C05 | 166.2° | 46.1° |
O16 | S15 | C06 | C07 | 18.5° | 134.0° |
S15 | C06 | C05 | C07 | 175.0° | 179.9° |
S15 | C06 | C05 | C01 | 175.7° | 180.0° |
S15 | C06 | C07 | C08 | 176.5° | 179.3° |
S15 | C06 | C07 | H071 | 3.4° | 0.1° |
C10 | C09 | C01 | C05 | 0.8° | 0.6° |
C10 | C09 | C01 | C04 | 179.4° | 179.9° |
C10 | C09 | C01 | C02 | 179.8° | 179.9° |
C10 | C09 | C04 | O13 | 0.8° | 0.2° |
C10 | C09 | C04 | N03 | 179.6° | 179.9° |
C09 | C10 | C11 | H111 | 180.0° | 180.0° |
C06 | C05 | C01 | C09 | 179.2° | 180.0° |
C06 | C05 | C01 | C02 | 0.3° | 0.8° |
C05 | C06 | C07 | C08 | 1.2° | 0.7° |
C05 | C06 | C07 | H071 | 178.8° | 180.0° |
C06 | C05 | C12 | H121 | 0.5° | 0.3° |
C01 | C05 | C06 | C07 | 0.7° | 0.1° |
C05 | C01 | C09 | C02 | 179.0° | 179.3° |
C05 | C01 | C09 | C04 | 179.8° | 179.3° |
C05 | C01 | C02 | C08 | 0.9° | 0.7° |
C05 | C01 | C02 | N03 | 179.1° | 179.4° |
C01 | C05 | C12 | H121 | 179.0° | 179.7° |
C06 | C07 | C08 | H071 | 180.0° | 179.3° |
C06 | C07 | C08 | C02 | 0.6° | 0.8° |
C06 | C07 | C08 | H081 | 179.4° | 179.3° |
C09 | C01 | C02 | C08 | 179.9° | 180.0° |
C09 | C01 | C02 | N03 | 0.1° | 0.0° |
C01 | C09 | C04 | O13 | 179.9° | 180.0° |
C01 | C09 | C04 | N03 | 1.2° | 0.0° |
C01 | C09 | C10 | H101 | 179.9° | 180.0° |
C02 | C01 | C09 | C04 | 0.8° | 0.0° |
C01 | C02 | C08 | C07 | 0.4° | 0.1° |
C01 | C02 | C08 | N03 | 180.0° | 179.9° |
C01 | C02 | N03 | C04 | 0.7° | 0.1° |
C01 | C02 | N03 | C14 | 178.7° | 180.0° |
C01 | C02 | C08 | H081 | 179.6° | 180.0° |
C09 | C04 | N03 | C02 | 1.1° | 0.1° |
C09 | C04 | O13 | N03 | 178.5° | 179.9° |
C09 | C04 | N03 | C14 | 179.0° | 180.0° |
C04 | C09 | C10 | H101 | 0.7° | 0.2° |
C07 | C08 | C02 | H081 | 180.0° | 179.9° |
C07 | C08 | C02 | N03 | 179.6° | 179.8° |
C08 | C02 | N03 | C04 | 179.4° | 180.0° |
C08 | C02 | N03 | C14 | 1.3° | 0.1° |
C02 | C08 | C07 | H071 | 179.4° | 179.9° |
C02 | N03 | C04 | O13 | 179.9° | 180.0° |
C02 | N03 | C04 | C14 | 177.9° | 179.9° |
C02 | N03 | C14 | C19 | 78.2° | 90.1° |
N03 | C02 | C08 | H081 | 0.4° | 0.1° |
C02 | N03 | C14 | H142 | 41.2° | 150.0° |
C02 | N03 | C14 | H141 | 162.3° | 30.0° |
O13 | C04 | N03 | C14 | 2.3° | 0.1° |
C04 | N03 | C14 | C19 | 99.3° | 90.0° |
C04 | N03 | C14 | H142 | 141.2° | 29.9° |
C04 | N03 | C14 | H141 | 20.1° | 149.9° |
N03 | C14 | C19 | H142 | 119.5° | 119.9° |
N03 | C14 | C19 | H141 | 119.4° | 120.1° |
N03 | C14 | H142 | H141 | 121.6° | 120.0° |
N03 | C14 | C19 | H193 | 180.0° | 60.1° |
N03 | C14 | C19 | H191 | 60.0° | 60.0° |
N03 | C14 | C19 | H192 | 60.0° | 180.0° |
C19 | C14 | H142 | H141 | 121.6° | 120.0° |
C14 | C19 | H193 | H191 | 120.0° | 120.0° |
C14 | C19 | H193 | H192 | 120.0° | 119.9° |
C14 | C19 | H191 | H192 | 120.0° | 120.0° |
H101 | C10 | C11 | H111 | 0.0° | 0.3° |
H201 | C20 | C21 | H211 | 52.2° | 65.6° |
H201 | C20 | C21 | H212 | 170.6° | 54.4° |
H202 | C20 | C21 | H211 | 66.3° | 54.7° |
H202 | C20 | C21 | H212 | 52.1° | 174.7° |
H211 | C21 | C22 | H221 | 44.5° | 61.4° |
H211 | C21 | C22 | H222 | 74.4° | 58.6° |
H212 | C21 | C22 | H221 | 162.9° | 178.6° |
H212 | C21 | C22 | H222 | 44.0° | 61.4° |
H221 | C22 | C23 | H231 | 46.3° | 178.6° |
H222 | C22 | C23 | H231 | 72.6° | 61.5° |
H241 | C24 | C23 | H231 | 61.7° | 54.5° |
H242 | C24 | C23 | H231 | 57.0° | 174.9° |
H071 | C07 | C08 | H081 | 0.6° | 0.0° |
H111 | C11 | C12 | H121 | 0.4° | 0.0° |
H142 | C14 | C19 | H193 | 60.5° | 180.0° |
H142 | C14 | C19 | H191 | 179.5° | 60.0° |
H142 | C14 | C19 | H192 | 59.5° | 60.1° |
H141 | C14 | C19 | H193 | 60.6° | 60.0° |
H141 | C14 | C19 | H191 | 59.4° | 180.0° |
H141 | C14 | C19 | H192 | 179.4° | 59.9° |
H193 | C19 | H191 | H192 | 120.0° | 120.0° |
H231 | C23 | O25 | H251 | 61.8° | 60.1° |