7R5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C23 | O22 | sing | 1.43Å | 1.41Å | |
C23 | C24 | sing | 1.53Å | 1.48Å | |
O22 | C21 | sing | 1.43Å | 1.41Å | |
C24 | N19 | sing | 1.47Å | 1.40Å | |
C21 | C20 | sing | 1.53Å | 1.47Å | |
N19 | C20 | sing | 1.47Å | 1.40Å | |
N19 | C18 | sing | 1.37Å | 1.46Å | |
N25 | C18 | sing | 1.36Å | 1.42Å | |
N25 | C26 | sing | 1.35Å | 1.40Å | |
O27 | C26 | doub | 1.22Å | 1.20Å | |
C18 | N17 | doub | 1.31Å | 1.40Å | |
C26 | C15 | sing | 1.41Å | 1.48Å | |
N17 | C16 | sing | 1.34Å | 1.43Å | |
C15 | C16 | doub | 1.40Å | 1.37Å | Aromatic |
C15 | C14 | sing | 1.46Å | 1.43Å | Aromatic |
C16 | N12 | sing | 1.36Å | 1.37Å | Aromatic |
C14 | C13 | doub | 1.34Å | 1.39Å | Aromatic |
N12 | C13 | sing | 1.37Å | 1.36Å | Aromatic |
N12 | C11 | sing | 1.47Å | 1.45Å | |
C11 | C02 | sing | 1.51Å | 1.51Å | |
O01 | C02 | doub | 1.21Å | 1.24Å | |
C02 | N03 | sing | 1.35Å | 1.39Å | |
N03 | C04 | sing | 1.40Å | 1.43Å | |
C05 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
C05 | C06 | sing | 1.38Å | 1.42Å | Aromatic |
C04 | C09 | sing | 1.40Å | 1.41Å | Aromatic |
C06 | N07 | doub | 1.32Å | 1.36Å | Aromatic |
C09 | C08 | doub | 1.38Å | 1.42Å | Aromatic |
C09 | CL10 | sing | 1.74Å | 1.73Å | |
N07 | C08 | sing | 1.32Å | 1.36Å | Aromatic |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C23 | H232 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C24 | H242 | sing | 1.09Å | 1.10Å | |
N03 | H031 | sing | 0.97Å | 1.00Å | |
N25 | H251 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O22 | C23 | C24 | 113.8° | 109.2° |
C23 | O22 | C21 | 114.8° | 114.1° |
O22 | C23 | H232 | 108.4° | 109.5° |
O22 | C23 | H231 | 108.3° | 109.5° |
C23 | C24 | N19 | 115.5° | 108.4° |
C24 | C23 | H232 | 108.4° | 109.5° |
C24 | C23 | H231 | 108.4° | 109.5° |
C23 | C24 | H241 | 108.0° | 109.7° |
C23 | C24 | H242 | 108.0° | 109.7° |
O22 | C21 | C20 | 110.5° | 109.2° |
O22 | C21 | H212 | 109.2° | 109.5° |
O22 | C21 | H211 | 109.2° | 109.5° |
C24 | N19 | C20 | 120.9° | 118.0° |
C24 | N19 | C18 | 120.3° | 121.0° |
N19 | C24 | H241 | 108.0° | 109.7° |
N19 | C24 | H242 | 107.9° | 109.7° |
C21 | C20 | N19 | 112.8° | 108.4° |
C21 | C20 | H202 | 108.6° | 109.7° |
C21 | C20 | H201 | 108.6° | 109.7° |
C20 | C21 | H212 | 109.2° | 109.6° |
C20 | C21 | H211 | 109.2° | 109.5° |
C20 | N19 | C18 | 118.8° | 121.0° |
N19 | C20 | H202 | 108.6° | 109.7° |
N19 | C20 | H201 | 108.6° | 109.6° |
N19 | C18 | N25 | 121.7° | 118.9° |
N19 | C18 | N17 | 117.6° | 119.0° |
C18 | N25 | C26 | 123.6° | 120.2° |
N25 | C18 | N17 | 120.7° | 122.1° |
C18 | N25 | H251 | 118.2° | 119.9° |
N25 | C26 | O27 | 121.0° | 120.9° |
N25 | C26 | C15 | 115.7° | 118.2° |
C26 | N25 | H251 | 118.1° | 119.9° |
O27 | C26 | C15 | 123.3° | 120.9° |
C18 | N17 | C16 | 115.7° | 121.3° |
C26 | C15 | C16 | 118.9° | 119.1° |
C26 | C15 | C14 | 134.0° | 134.6° |
N17 | C16 | C15 | 125.2° | 119.1° |
N17 | C16 | N12 | 126.2° | 133.6° |
C16 | C15 | C14 | 107.1° | 106.3° |
C15 | C16 | N12 | 108.6° | 107.2° |
C15 | C14 | C13 | 106.9° | 106.7° |
C15 | C14 | H141 | 126.5° | 126.6° |
C16 | N12 | C13 | 110.0° | 110.1° |
C16 | N12 | C11 | 123.2° | 124.9° |
C14 | C13 | N12 | 107.3° | 109.7° |
C14 | C13 | H131 | 126.3° | 125.2° |
C13 | C14 | H141 | 126.5° | 126.7° |
C13 | N12 | C11 | 126.8° | 125.0° |
N12 | C13 | H131 | 126.3° | 125.1° |
N12 | C11 | C02 | 115.6° | 109.5° |
N12 | C11 | H111 | 107.9° | 109.5° |
N12 | C11 | H112 | 107.9° | 109.4° |
C11 | C02 | O01 | 122.3° | 120.0° |
C11 | C02 | N03 | 114.3° | 120.0° |
C02 | C11 | H111 | 107.9° | 109.5° |
C02 | C11 | H112 | 107.9° | 109.5° |
O01 | C02 | N03 | 123.3° | 120.0° |
C02 | N03 | C04 | 125.0° | 120.0° |
C02 | N03 | H031 | 117.5° | 120.0° |
N03 | C04 | C05 | 122.0° | 120.9° |
N03 | C04 | C09 | 118.0° | 120.8° |
C04 | N03 | H031 | 117.5° | 120.0° |
C04 | C05 | C06 | 117.8° | 119.1° |
C05 | C04 | C09 | 119.9° | 118.3° |
C04 | C05 | H051 | 121.1° | 120.4° |
C05 | C06 | N07 | 122.0° | 120.9° |
C06 | C05 | H051 | 121.1° | 120.5° |
C05 | C06 | H061 | 119.0° | 119.6° |
C04 | C09 | C08 | 119.3° | 119.0° |
C04 | C09 | CL10 | 120.3° | 120.5° |
C06 | N07 | C08 | 120.6° | 121.9° |
N07 | C06 | H061 | 119.0° | 119.6° |
C08 | C09 | CL10 | 120.4° | 120.5° |
C09 | C08 | N07 | 120.5° | 120.9° |
C09 | C08 | H081 | 119.8° | 119.6° |
N07 | C08 | H081 | 119.7° | 119.5° |
H111 | C11 | H112 | 109.5° | 109.5° |
H202 | C20 | H201 | 109.5° | 109.7° |
H212 | C21 | H211 | 109.5° | 109.5° |
H232 | C23 | H231 | 109.5° | 109.6° |
H241 | C24 | H242 | 109.5° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O22 | C23 | C24 | H232 | 120.6° | 119.9° |
O22 | C23 | C24 | H231 | 120.6° | 119.9° |
O22 | C23 | C24 | N19 | 30.9° | 52.3° |
C23 | O22 | C21 | C20 | 57.8° | 62.6° |
C23 | O22 | C21 | H212 | 177.9° | 57.4° |
C23 | O22 | C21 | H211 | 62.4° | 177.5° |
O22 | C23 | H232 | H231 | 118.0° | 120.1° |
O22 | C23 | C24 | H241 | 151.8° | 172.0° |
O22 | C23 | C24 | H242 | 90.0° | 67.4° |
C24 | C23 | O22 | C21 | 48.3° | 62.6° |
C23 | C24 | N19 | H241 | 120.9° | 119.7° |
C23 | C24 | N19 | H242 | 120.9° | 119.8° |
C23 | C24 | N19 | C20 | 26.6° | 50.5° |
C23 | C24 | N19 | C18 | 155.4° | 129.5° |
C24 | C23 | H232 | H231 | 118.1° | 120.2° |
C23 | C24 | H241 | H242 | 117.3° | 120.6° |
O22 | C21 | C20 | H212 | 120.1° | 119.9° |
O22 | C21 | C20 | H211 | 120.2° | 119.9° |
O22 | C21 | C20 | N19 | 49.7° | 52.4° |
O22 | C21 | C20 | H202 | 70.8° | 67.4° |
O22 | C21 | C20 | H201 | 170.3° | 172.1° |
O22 | C21 | H212 | H211 | 119.5° | 120.1° |
C21 | O22 | C23 | H232 | 72.3° | 177.5° |
C21 | O22 | C23 | H231 | 169.0° | 57.3° |
C24 | N19 | C20 | C21 | 36.2° | 50.6° |
C24 | N19 | C20 | C18 | 178.1° | 180.0° |
C24 | N19 | C18 | N25 | 0.5° | 6.2° |
C24 | N19 | C18 | N17 | 178.4° | 174.3° |
C24 | N19 | C20 | H202 | 84.3° | 69.2° |
C24 | N19 | C20 | H201 | 156.7° | 170.3° |
N19 | C24 | C23 | H232 | 89.8° | 172.2° |
N19 | C24 | C23 | H231 | 151.5° | 67.6° |
N19 | C24 | H241 | H242 | 117.2° | 120.5° |
C21 | C20 | N19 | H202 | 120.5° | 119.8° |
C21 | C20 | N19 | H201 | 120.5° | 119.7° |
C21 | C20 | N19 | C18 | 145.8° | 129.4° |
C21 | C20 | H202 | H201 | 118.5° | 120.5° |
C20 | C21 | H212 | H211 | 119.6° | 120.2° |
C20 | N19 | C18 | N25 | 178.6° | 173.7° |
C20 | N19 | C18 | N17 | 0.4° | 5.7° |
N19 | C20 | H202 | H201 | 118.5° | 120.5° |
N19 | C20 | C21 | H212 | 169.9° | 67.6° |
N19 | C20 | C21 | H211 | 70.4° | 172.3° |
C20 | N19 | C24 | H241 | 147.5° | 170.3° |
C20 | N19 | C24 | H242 | 94.3° | 69.2° |
N19 | C18 | N25 | N17 | 178.9° | 179.4° |
N19 | C18 | N25 | C26 | 179.3° | 179.7° |
N19 | C18 | N17 | C16 | 179.7° | 180.0° |
C18 | N19 | C20 | H202 | 93.7° | 110.8° |
C18 | N19 | C20 | H201 | 25.3° | 9.7° |
C18 | N19 | C24 | H241 | 34.5° | 9.8° |
C18 | N19 | C24 | H242 | 83.8° | 110.7° |
N19 | C18 | N25 | H251 | 0.7° | 0.5° |
C18 | N25 | C26 | H251 | 180.0° | 179.1° |
C18 | N25 | C26 | O27 | 179.4° | 179.5° |
C18 | N25 | C26 | C15 | 1.2° | 0.6° |
N25 | C18 | N17 | C16 | 1.3° | 0.6° |
N25 | C26 | O27 | C15 | 178.0° | 180.0° |
C26 | N25 | C18 | N17 | 1.8° | 0.9° |
N25 | C26 | C15 | C16 | 0.4° | 0.0° |
N25 | C26 | C15 | C14 | 179.5° | 179.6° |
O27 | C26 | C15 | C16 | 178.5° | 180.0° |
O27 | C26 | C15 | C14 | 1.3° | 0.3° |
O27 | C26 | N25 | H251 | 0.6° | 0.3° |
C18 | N17 | C16 | C15 | 0.5° | 0.1° |
C18 | N17 | C16 | N12 | 178.8° | 179.6° |
N17 | C18 | N25 | H251 | 178.2° | 180.0° |
C26 | C15 | C16 | N17 | 0.1° | 0.2° |
C26 | C15 | C16 | C14 | 179.9° | 179.7° |
C26 | C15 | C16 | N12 | 179.4° | 180.0° |
C26 | C15 | C14 | C13 | 179.8° | 179.7° |
C26 | C15 | C14 | H141 | 0.1° | 0.3° |
C15 | C26 | N25 | H251 | 178.7° | 179.7° |
N17 | C16 | C15 | N12 | 179.4° | 179.8° |
N17 | C16 | C15 | C14 | 179.8° | 180.0° |
N17 | C16 | N12 | C13 | 179.6° | 179.9° |
N17 | C16 | N12 | C11 | 0.4° | 0.2° |
C16 | C15 | C14 | C13 | 0.3° | 0.0° |
C15 | C16 | N12 | C13 | 1.0° | 0.4° |
C15 | C16 | N12 | C11 | 179.0° | 180.0° |
C16 | C15 | C14 | H141 | 179.7° | 180.0° |
C14 | C15 | C16 | N12 | 0.8° | 0.2° |
C15 | C14 | C13 | H141 | 180.0° | 180.0° |
C15 | C14 | C13 | N12 | 0.3° | 0.2° |
C15 | C14 | C13 | H131 | 179.7° | 180.0° |
C16 | N12 | C13 | C14 | 0.7° | 0.4° |
C16 | N12 | C13 | C11 | 179.9° | 179.6° |
C16 | N12 | C11 | C02 | 76.7° | 85.0° |
C16 | N12 | C11 | H111 | 44.2° | 35.0° |
C16 | N12 | C11 | H112 | 162.5° | 155.0° |
C16 | N12 | C13 | H131 | 179.2° | 179.8° |
C14 | C13 | N12 | H131 | 180.0° | 179.8° |
C14 | C13 | N12 | C11 | 179.2° | 179.9° |
C13 | N12 | C11 | C02 | 103.4° | 95.4° |
C13 | N12 | C11 | H111 | 135.7° | 144.6° |
C13 | N12 | C11 | H112 | 17.5° | 24.6° |
N12 | C13 | C14 | H141 | 179.7° | 179.7° |
N12 | C11 | C02 | H111 | 120.9° | 120.0° |
N12 | C11 | C02 | H112 | 120.9° | 120.0° |
N12 | C11 | C02 | O01 | 7.6° | 0.3° |
N12 | C11 | C02 | N03 | 170.4° | 180.0° |
N12 | C11 | H111 | H112 | 117.2° | 120.0° |
C11 | N12 | C13 | H131 | 0.9° | 0.2° |
C11 | C02 | O01 | N03 | 177.8° | 179.7° |
C11 | C02 | N03 | C04 | 178.6° | 175.8° |
C02 | C11 | H111 | H112 | 117.3° | 120.0° |
C11 | C02 | N03 | H031 | 1.4° | 4.3° |
O01 | C02 | N03 | C04 | 3.4° | 3.9° |
O01 | C02 | C11 | H111 | 113.3° | 119.7° |
O01 | C02 | C11 | H112 | 128.5° | 120.3° |
O01 | C02 | N03 | H031 | 176.6° | 176.0° |
C02 | N03 | C04 | H031 | 180.0° | 180.0° |
C02 | N03 | C04 | C05 | 19.8° | 34.1° |
C02 | N03 | C04 | C09 | 164.5° | 146.2° |
N03 | C02 | C11 | H111 | 68.8° | 60.0° |
N03 | C02 | C11 | H112 | 49.5° | 60.0° |
N03 | C04 | C05 | C09 | 175.6° | 179.8° |
N03 | C04 | C05 | C06 | 177.6° | 179.7° |
N03 | C04 | C09 | C08 | 178.2° | 179.7° |
N03 | C04 | C09 | CL10 | 3.4° | 0.2° |
N03 | C04 | C05 | H051 | 2.4° | 0.3° |
C04 | C05 | C06 | H051 | 180.0° | 180.0° |
C04 | C05 | C06 | N07 | 0.5° | 0.1° |
C05 | C04 | C09 | C08 | 2.4° | 0.0° |
C05 | C04 | C09 | CL10 | 179.2° | 180.0° |
C04 | C05 | C06 | H061 | 179.4° | 180.0° |
C05 | C04 | N03 | H031 | 160.2° | 145.9° |
C06 | C05 | C04 | C09 | 2.0° | 0.1° |
C05 | C06 | N07 | H061 | 180.0° | 179.9° |
C05 | C06 | N07 | C08 | 0.5° | 0.0° |
C04 | C09 | C08 | CL10 | 178.4° | 180.0° |
C04 | C09 | C08 | N07 | 1.4° | 0.0° |
C09 | C04 | C05 | H051 | 178.0° | 179.9° |
C04 | C09 | C08 | H081 | 178.6° | 179.9° |
C09 | C04 | N03 | H031 | 15.5° | 33.9° |
C06 | N07 | C08 | C09 | 0.1° | 0.0° |
N07 | C06 | C05 | H051 | 179.5° | 179.9° |
C06 | N07 | C08 | H081 | 180.0° | 180.0° |
C09 | C08 | N07 | H081 | 180.0° | 179.9° |
CL10 | C09 | C08 | N07 | 179.7° | 180.0° |
CL10 | C09 | C08 | H081 | 0.2° | 0.0° |
C08 | N07 | C06 | H061 | 179.5° | 179.9° |
H051 | C05 | C06 | H061 | 0.6° | 0.0° |
H131 | C13 | C14 | H141 | 0.3° | 0.0° |
H202 | C20 | C21 | H212 | 49.4° | 172.7° |
H202 | C20 | C21 | H211 | 169.1° | 52.5° |
H201 | C20 | C21 | H212 | 69.6° | 52.1° |
H201 | C20 | C21 | H211 | 50.1° | 68.0° |
H232 | C23 | C24 | H241 | 31.1° | 68.1° |
H232 | C23 | C24 | H242 | 149.3° | 52.5° |
H231 | C23 | C24 | H241 | 87.6° | 52.1° |
H231 | C23 | C24 | H242 | 30.6° | 172.7° |