A1D7A
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O18 | C19 | sing | 1.43Å | 1.41Å | |
O18 | C16 | sing | 1.36Å | 1.46Å | |
C17 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
C17 | C12 | sing | 1.39Å | 1.47Å | Aromatic |
C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | N11 | sing | 1.40Å | 1.48Å | |
C12 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
N11 | C09 | sing | 1.35Å | 1.49Å | |
C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
O10 | C09 | doub | 1.21Å | 1.20Å | |
C09 | C08 | sing | 1.51Å | 1.56Å | |
C13 | C14 | sing | 1.38Å | 1.44Å | Aromatic |
C13 | N07 | sing | 1.40Å | 1.47Å | |
S23 | C22 | sing | 1.76Å | 1.83Å | Aromatic |
S23 | C01 | sing | 1.76Å | 1.71Å | Aromatic |
C22 | C21 | doub | 1.32Å | 1.39Å | Aromatic |
N07 | C08 | sing | 1.47Å | 1.44Å | |
N07 | C06 | sing | 1.39Å | 1.43Å | |
C01 | C06 | doub | 1.40Å | 1.35Å | Aromatic |
C01 | C02 | sing | 1.40Å | 1.45Å | Aromatic |
C06 | N05 | sing | 1.33Å | 1.34Å | Aromatic |
C21 | C02 | sing | 1.40Å | 1.43Å | Aromatic |
C02 | N03 | doub | 1.35Å | 1.32Å | Aromatic |
N05 | C04 | doub | 1.32Å | 1.33Å | Aromatic |
N03 | C04 | sing | 1.31Å | 1.36Å | Aromatic |
C04 | CL20 | sing | 1.74Å | 1.83Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C08 | H081 | sing | 1.09Å | 1.10Å | |
C08 | H082 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
C19 | H193 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
N11 | H111 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C19 | O18 | C16 | 111.1° | 117.0° |
O18 | C19 | H193 | 109.5° | 109.5° |
O18 | C19 | H191 | 109.4° | 109.5° |
O18 | C19 | H192 | 109.5° | 109.5° |
O18 | C16 | C17 | 126.8° | 119.9° |
O18 | C16 | C15 | 117.0° | 119.8° |
C16 | C17 | C12 | 121.5° | 119.8° |
C17 | C16 | C15 | 116.3° | 120.3° |
C16 | C17 | H171 | 119.3° | 120.1° |
C17 | C12 | N11 | 125.8° | 120.7° |
C17 | C12 | C13 | 121.6° | 119.7° |
C12 | C17 | H171 | 119.2° | 120.1° |
C16 | C15 | C14 | 121.4° | 120.1° |
C16 | C15 | H151 | 119.3° | 120.0° |
N11 | C12 | C13 | 112.6° | 119.5° |
C12 | N11 | C09 | 126.0° | 120.8° |
C12 | N11 | H111 | 117.0° | 119.6° |
C12 | C13 | C14 | 114.7° | 120.3° |
C12 | C13 | N07 | 123.2° | 118.7° |
N11 | C09 | O10 | 119.7° | 119.6° |
N11 | C09 | C08 | 119.7° | 120.8° |
C09 | N11 | H111 | 117.0° | 119.7° |
C15 | C14 | C13 | 124.6° | 119.8° |
C14 | C15 | H151 | 119.3° | 119.9° |
C15 | C14 | H141 | 117.7° | 120.1° |
O10 | C09 | C08 | 120.5° | 119.6° |
C09 | C08 | N07 | 108.5° | 109.0° |
C09 | C08 | H081 | 109.7° | 109.5° |
C09 | C08 | H082 | 109.7° | 109.6° |
C14 | C13 | N07 | 122.1° | 121.1° |
C13 | C14 | H141 | 117.7° | 120.1° |
C13 | N07 | C08 | 128.3° | 117.9° |
C13 | N07 | C06 | 115.7° | 121.1° |
C22 | S23 | C01 | 96.3° | 91.5° |
S23 | C22 | C21 | 106.2° | 110.8° |
S23 | C22 | H221 | 126.9° | 124.6° |
S23 | C01 | C06 | 136.2° | 131.6° |
S23 | C01 | C02 | 106.7° | 109.5° |
C22 | C21 | C02 | 114.7° | 115.8° |
C22 | C21 | H211 | 122.7° | 122.1° |
C21 | C22 | H221 | 126.9° | 124.7° |
C08 | N07 | C06 | 108.7° | 121.1° |
N07 | C08 | H081 | 109.7° | 109.6° |
N07 | C08 | H082 | 109.7° | 109.5° |
N07 | C06 | C01 | 122.5° | 120.5° |
N07 | C06 | N05 | 115.6° | 120.6° |
C06 | C01 | C02 | 117.1° | 118.9° |
C01 | C06 | N05 | 121.8° | 118.9° |
C01 | C02 | C21 | 116.0° | 112.5° |
C01 | C02 | N03 | 120.0° | 117.8° |
C06 | N05 | C04 | 119.1° | 120.7° |
C21 | C02 | N03 | 124.0° | 129.7° |
C02 | C21 | H211 | 122.6° | 122.1° |
C02 | N03 | C04 | 119.3° | 121.1° |
N05 | C04 | N03 | 122.8° | 122.6° |
N05 | C04 | CL20 | 117.3° | 118.7° |
N03 | C04 | CL20 | 119.9° | 118.7° |
H081 | C08 | H082 | 109.5° | 109.6° |
H193 | C19 | H191 | 109.5° | 109.5° |
H193 | C19 | H192 | 109.4° | 109.5° |
H191 | C19 | H192 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C19 | O18 | C16 | C17 | 171.7° | 180.0° |
C19 | O18 | C16 | C15 | 7.0° | 0.3° |
O18 | C19 | H193 | H191 | 120.0° | 120.0° |
O18 | C19 | H193 | H192 | 120.0° | 120.1° |
O18 | C19 | H191 | H192 | 120.0° | 120.0° |
O18 | C16 | C17 | C15 | 178.7° | 179.7° |
O18 | C16 | C17 | C12 | 178.5° | 180.0° |
O18 | C16 | C15 | C14 | 177.5° | 179.8° |
O18 | C16 | C15 | H151 | 2.5° | 0.2° |
O18 | C16 | C17 | H171 | 1.6° | 0.3° |
C16 | O18 | C19 | H193 | 180.0° | 60.0° |
C16 | O18 | C19 | H191 | 60.0° | 60.0° |
C16 | O18 | C19 | H192 | 60.0° | 180.0° |
C16 | C17 | C12 | H171 | 180.0° | 179.7° |
C16 | C17 | C12 | N11 | 179.9° | 179.5° |
C16 | C17 | C12 | C13 | 0.3° | 0.3° |
C17 | C16 | C15 | C14 | 1.3° | 0.1° |
C17 | C16 | C15 | H151 | 178.6° | 179.9° |
C12 | C17 | C16 | C15 | 0.2° | 0.2° |
C17 | C12 | N11 | C13 | 179.6° | 179.8° |
C17 | C12 | N11 | C09 | 174.6° | 166.0° |
C17 | C12 | C13 | C14 | 0.2° | 0.3° |
C17 | C12 | C13 | N07 | 179.4° | 179.5° |
C17 | C12 | N11 | H111 | 5.4° | 14.0° |
C16 | C15 | C14 | H151 | 180.0° | 180.0° |
C16 | C15 | C14 | C13 | 2.0° | 0.0° |
C15 | C16 | C17 | H171 | 179.8° | 179.9° |
C16 | C15 | C14 | H141 | 178.0° | 179.9° |
C12 | N11 | C09 | H111 | 180.0° | 180.0° |
C12 | N11 | C09 | O10 | 174.2° | 177.5° |
C12 | N11 | C09 | C08 | 0.9° | 2.5° |
N11 | C12 | C13 | C14 | 179.4° | 179.5° |
N11 | C12 | C13 | N07 | 1.0° | 0.7° |
N11 | C12 | C17 | H171 | 0.2° | 0.2° |
C13 | C12 | N11 | C09 | 5.0° | 14.2° |
C12 | C13 | C14 | C15 | 1.4° | 0.1° |
C12 | C13 | C14 | N07 | 179.6° | 179.8° |
C12 | C13 | N07 | C08 | 13.0° | 29.2° |
C12 | C13 | N07 | C06 | 133.3° | 150.8° |
C13 | C12 | C17 | H171 | 179.7° | 180.0° |
C12 | C13 | C14 | H141 | 178.6° | 180.0° |
C13 | C12 | N11 | H111 | 175.0° | 165.8° |
N11 | C09 | O10 | C08 | 175.0° | 180.0° |
N11 | C09 | C08 | N07 | 8.6° | 29.1° |
N11 | C09 | C08 | H081 | 128.4° | 90.8° |
N11 | C09 | C08 | H082 | 111.3° | 149.0° |
C15 | C14 | C13 | H141 | 180.0° | 179.9° |
C15 | C14 | C13 | N07 | 178.2° | 179.7° |
O10 | C09 | C08 | N07 | 176.4° | 150.8° |
O10 | C09 | C08 | H081 | 56.6° | 89.2° |
O10 | C09 | C08 | H082 | 63.8° | 31.0° |
O10 | C09 | N11 | H111 | 5.8° | 2.5° |
C09 | C08 | N07 | C13 | 15.7° | 42.0° |
C09 | C08 | N07 | H081 | 119.8° | 119.9° |
C09 | C08 | N07 | H082 | 119.9° | 119.9° |
C09 | C08 | N07 | C06 | 132.5° | 138.0° |
C09 | C08 | H081 | H082 | 120.5° | 120.2° |
C08 | C09 | N11 | H111 | 179.1° | 177.5° |
C14 | C13 | N07 | C08 | 167.4° | 150.6° |
C14 | C13 | N07 | C06 | 46.2° | 29.4° |
C13 | C14 | C15 | H151 | 178.0° | 180.0° |
C13 | N07 | C08 | C06 | 148.2° | 180.0° |
C13 | N07 | C06 | C01 | 23.9° | 172.3° |
C13 | N07 | C06 | N05 | 151.9° | 7.6° |
C13 | N07 | C08 | H081 | 135.5° | 77.9° |
C13 | N07 | C08 | H082 | 104.2° | 161.9° |
N07 | C13 | C14 | H141 | 1.8° | 0.2° |
S23 | C22 | C21 | H221 | 180.0° | 180.0° |
C22 | S23 | C01 | C06 | 177.8° | 179.9° |
C22 | S23 | C01 | C02 | 0.4° | 0.3° |
S23 | C22 | C21 | C02 | 0.5° | 0.0° |
S23 | C22 | C21 | H211 | 179.5° | 179.7° |
C01 | S23 | C22 | C21 | 0.6° | 0.2° |
S23 | C01 | C06 | N07 | 4.4° | 0.4° |
S23 | C01 | C06 | C02 | 177.2° | 179.6° |
S23 | C01 | C06 | N05 | 179.9° | 179.5° |
S23 | C01 | C02 | C21 | 0.2° | 0.3° |
S23 | C01 | C02 | N03 | 179.7° | 179.6° |
C01 | S23 | C22 | H221 | 179.4° | 179.9° |
C22 | C21 | C02 | C01 | 0.2° | 0.2° |
C22 | C21 | C02 | H211 | 180.0° | 179.7° |
C22 | C21 | C02 | N03 | 179.9° | 179.7° |
C08 | N07 | C06 | C01 | 128.8° | 7.7° |
C08 | N07 | C06 | N05 | 55.4° | 172.4° |
N07 | C08 | H081 | H082 | 120.4° | 120.2° |
N07 | C06 | C01 | N05 | 175.5° | 179.9° |
N07 | C06 | C01 | C02 | 178.4° | 180.0° |
N07 | C06 | N05 | C04 | 178.7° | 180.0° |
C06 | N07 | C08 | H081 | 12.7° | 102.1° |
C06 | N07 | C08 | H082 | 107.6° | 18.1° |
C06 | C01 | C02 | C21 | 178.2° | 180.0° |
C06 | C01 | C02 | N03 | 1.7° | 0.1° |
C01 | C06 | N05 | C04 | 2.8° | 0.1° |
C02 | C01 | C06 | N05 | 2.9° | 0.1° |
C01 | C02 | C21 | N03 | 179.9° | 179.9° |
C01 | C02 | N03 | C04 | 0.5° | 0.1° |
C01 | C02 | C21 | H211 | 179.8° | 179.9° |
C06 | N05 | C04 | N03 | 1.5° | 0.1° |
C06 | N05 | C04 | CL20 | 177.9° | 180.0° |
C21 | C02 | N03 | C04 | 179.4° | 180.0° |
C02 | C21 | C22 | H221 | 179.5° | 180.0° |
C02 | N03 | C04 | N05 | 0.4° | 0.1° |
C02 | N03 | C04 | CL20 | 179.1° | 180.0° |
N03 | C02 | C21 | H211 | 0.1° | 0.0° |
N05 | C04 | N03 | CL20 | 179.4° | 179.9° |
H151 | C15 | C14 | H141 | 2.0° | 0.1° |
H211 | C21 | C22 | H221 | 0.5° | 0.3° |
H193 | C19 | H191 | H192 | 120.0° | 119.9° |