WYG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O18 | C17 | sing | 1.43Å | 1.41Å | |
O18 | C04 | sing | 1.43Å | 1.43Å | |
C17 | C16 | sing | 1.53Å | 1.51Å | |
C16 | N06 | sing | 1.47Å | 1.44Å | |
C04 | C03 | sing | 1.53Å | 1.54Å | |
C04 | C05 | sing | 1.53Å | 1.53Å | |
C03 | C02 | sing | 1.51Å | 1.54Å | |
N06 | C05 | sing | 1.47Å | 1.44Å | |
N06 | C07 | sing | 1.38Å | 1.46Å | |
N15 | C07 | doub | 1.33Å | 1.31Å | Aromatic |
N15 | C14 | sing | 1.32Å | 1.29Å | Aromatic |
C07 | C08 | sing | 1.40Å | 1.40Å | Aromatic |
C02 | O19 | doub | 1.21Å | 1.26Å | |
C02 | O01 | sing | 1.34Å | 1.22Å | |
C14 | N13 | doub | 1.31Å | 1.32Å | Aromatic |
C08 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
C08 | C09 | sing | 1.46Å | 1.41Å | Aromatic |
N13 | C12 | sing | 1.33Å | 1.32Å | Aromatic |
C12 | N11 | sing | 1.37Å | 1.32Å | Aromatic |
C09 | C10 | doub | 1.34Å | 1.38Å | Aromatic |
N11 | C10 | sing | 1.37Å | 1.32Å | Aromatic |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C03 | H032 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.09Å | 1.10Å | |
C05 | H052 | sing | 1.09Å | 1.10Å | |
C09 | H091 | sing | 1.08Å | 1.08Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
N11 | H111 | sing | 0.97Å | 1.00Å | |
O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C17 | O18 | C04 | 116.7° | 113.7° |
O18 | C17 | C16 | 106.4° | 109.3° |
O18 | C17 | H171 | 110.2° | 109.5° |
O18 | C17 | H172 | 110.2° | 109.6° |
O18 | C04 | C03 | 104.0° | 109.5° |
O18 | C04 | C05 | 110.3° | 109.3° |
O18 | C04 | H041 | 109.3° | 109.5° |
C17 | C16 | N06 | 109.0° | 109.3° |
C16 | C17 | H171 | 110.3° | 109.5° |
C16 | C17 | H172 | 110.2° | 109.5° |
C17 | C16 | H161 | 109.6° | 109.5° |
C17 | C16 | H162 | 109.6° | 109.5° |
C16 | N06 | C05 | 114.1° | 110.8° |
C16 | N06 | C07 | 114.7° | 111.0° |
N06 | C16 | H161 | 109.6° | 109.5° |
N06 | C16 | H162 | 109.6° | 109.5° |
C03 | C04 | C05 | 117.2° | 109.5° |
C04 | C03 | C02 | 117.0° | 109.4° |
C04 | C03 | H031 | 107.6° | 109.4° |
C04 | C03 | H032 | 107.6° | 109.4° |
C03 | C04 | H041 | 107.9° | 109.5° |
C04 | C05 | N06 | 111.5° | 109.2° |
C05 | C04 | H041 | 108.0° | 109.5° |
C04 | C05 | H051 | 108.9° | 109.5° |
C04 | C05 | H052 | 109.0° | 109.5° |
C03 | C02 | O19 | 123.8° | 120.0° |
C03 | C02 | O01 | 120.2° | 119.9° |
C02 | C03 | H031 | 107.5° | 109.5° |
C02 | C03 | H032 | 107.5° | 109.5° |
C05 | N06 | C07 | 115.6° | 111.0° |
N06 | C05 | H051 | 109.0° | 109.5° |
N06 | C05 | H052 | 109.0° | 109.5° |
N06 | C07 | N15 | 117.4° | 120.8° |
N06 | C07 | C08 | 122.7° | 120.9° |
C07 | N15 | C14 | 121.7° | 121.0° |
N15 | C07 | C08 | 119.8° | 118.4° |
N15 | C14 | N13 | 121.7° | 122.7° |
N15 | C14 | H141 | 119.2° | 118.6° |
C07 | C08 | C12 | 116.3° | 118.7° |
C07 | C08 | C09 | 137.6° | 135.1° |
O19 | C02 | O01 | 115.9° | 120.0° |
C02 | O01 | H1 | 109.5° | 117.0° |
C14 | N13 | C12 | 120.6° | 120.7° |
N13 | C14 | H141 | 119.1° | 118.7° |
C12 | C08 | C09 | 106.0° | 106.2° |
C08 | C12 | N13 | 119.8° | 118.6° |
C08 | C12 | N11 | 107.9° | 107.1° |
C08 | C09 | C10 | 106.5° | 106.8° |
C08 | C09 | H091 | 126.8° | 126.6° |
N13 | C12 | N11 | 132.3° | 134.3° |
C12 | N11 | C10 | 111.3° | 110.0° |
C12 | N11 | H111 | 124.3° | 124.9° |
C09 | C10 | N11 | 108.3° | 109.8° |
C09 | C10 | H101 | 125.9° | 125.1° |
C10 | C09 | H091 | 126.8° | 126.6° |
N11 | C10 | H101 | 125.9° | 125.1° |
C10 | N11 | H111 | 124.3° | 125.0° |
H171 | C17 | H172 | 109.5° | 109.5° |
H031 | C03 | H032 | 109.4° | 109.5° |
H051 | C05 | H052 | 109.5° | 109.5° |
H161 | C16 | H162 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O18 | C17 | C16 | H171 | 119.5° | 119.9° |
O18 | C17 | C16 | H172 | 119.5° | 120.0° |
O18 | C17 | C16 | N06 | 69.7° | 56.8° |
C17 | O18 | C04 | C03 | 142.9° | 178.6° |
C17 | O18 | C04 | C05 | 16.5° | 58.7° |
O18 | C17 | H171 | H172 | 121.4° | 120.2° |
C17 | O18 | C04 | H041 | 102.1° | 61.3° |
O18 | C17 | C16 | H161 | 50.3° | 176.8° |
O18 | C17 | C16 | H162 | 170.4° | 63.1° |
C04 | O18 | C17 | C16 | 42.5° | 58.6° |
O18 | C04 | C03 | C05 | 122.0° | 119.8° |
O18 | C04 | C03 | H041 | 116.0° | 120.1° |
O18 | C04 | C05 | H041 | 119.3° | 120.0° |
O18 | C04 | C03 | C02 | 108.1° | 65.2° |
O18 | C04 | C05 | N06 | 55.3° | 56.8° |
C04 | O18 | C17 | H171 | 162.1° | 178.6° |
C04 | O18 | C17 | H172 | 77.0° | 61.3° |
O18 | C04 | C03 | H031 | 13.0° | 54.8° |
O18 | C04 | C03 | H032 | 130.8° | 174.8° |
O18 | C04 | C05 | H051 | 65.0° | 63.1° |
O18 | C04 | C05 | H052 | 175.6° | 176.8° |
C17 | C16 | N06 | H161 | 119.9° | 120.0° |
C17 | C16 | N06 | H162 | 119.9° | 119.9° |
C17 | C16 | N06 | C05 | 31.4° | 58.6° |
C17 | C16 | N06 | C07 | 105.2° | 177.6° |
C16 | C17 | H171 | H172 | 121.4° | 120.1° |
C17 | C16 | H161 | H162 | 120.2° | 120.1° |
C16 | N06 | C05 | C04 | 28.5° | 58.6° |
C16 | N06 | C05 | C07 | 136.2° | 123.8° |
C16 | N06 | C07 | N15 | 20.8° | 124.0° |
C16 | N06 | C07 | C08 | 161.5° | 56.0° |
N06 | C16 | C17 | H171 | 170.8° | 176.7° |
N06 | C16 | C17 | H172 | 49.8° | 63.2° |
C16 | N06 | C05 | H051 | 91.8° | 61.4° |
C16 | N06 | C05 | H052 | 148.8° | 178.6° |
N06 | C16 | H161 | H162 | 120.2° | 120.0° |
C03 | C04 | C05 | H041 | 122.0° | 120.1° |
C04 | C03 | C02 | H031 | 121.1° | 120.0° |
C04 | C03 | C02 | H032 | 121.1° | 119.9° |
C03 | C04 | C05 | N06 | 174.0° | 176.8° |
C04 | C03 | C02 | O19 | 84.1° | 0.0° |
C04 | C03 | C02 | O01 | 96.2° | 180.0° |
C04 | C03 | H031 | H032 | 116.6° | 120.0° |
C03 | C04 | C05 | H051 | 53.6° | 56.9° |
C03 | C04 | C05 | H052 | 65.7° | 63.2° |
C05 | C04 | C03 | C02 | 13.9° | 175.0° |
C04 | C05 | N06 | H051 | 120.3° | 119.9° |
C04 | C05 | N06 | H052 | 120.3° | 120.0° |
C04 | C05 | N06 | C07 | 164.7° | 177.6° |
C05 | C04 | C03 | H031 | 135.0° | 65.0° |
C05 | C04 | C03 | H032 | 107.2° | 55.0° |
C04 | C05 | H051 | H052 | 119.1° | 120.1° |
C03 | C02 | O19 | O01 | 179.7° | 180.0° |
C02 | C03 | H031 | H032 | 116.5° | 120.1° |
C02 | C03 | C04 | H041 | 136.0° | 54.9° |
C03 | C02 | O01 | H1 | 179.7° | 180.0° |
C05 | N06 | C07 | N15 | 156.7° | 0.3° |
C05 | N06 | C07 | C08 | 25.5° | 179.7° |
N06 | C05 | C04 | H041 | 64.0° | 63.1° |
N06 | C05 | H051 | H052 | 119.1° | 120.1° |
C05 | N06 | C16 | H161 | 88.5° | 178.6° |
C05 | N06 | C16 | H162 | 151.3° | 61.3° |
N06 | C07 | N15 | C08 | 177.9° | 180.0° |
N06 | C07 | N15 | C14 | 178.6° | 180.0° |
N06 | C07 | C08 | C12 | 179.3° | 180.0° |
N06 | C07 | C08 | C09 | 1.4° | 0.0° |
C07 | N06 | C05 | H051 | 44.4° | 62.5° |
C07 | N06 | C05 | H052 | 75.0° | 57.6° |
C07 | N06 | C16 | H161 | 134.9° | 57.6° |
C07 | N06 | C16 | H162 | 14.7° | 62.5° |
C07 | N15 | C14 | N13 | 2.2° | 0.1° |
N15 | C07 | C08 | C12 | 2.9° | 0.0° |
N15 | C07 | C08 | C09 | 179.2° | 179.9° |
C07 | N15 | C14 | H141 | 177.8° | 179.9° |
C14 | N15 | C07 | C08 | 3.6° | 0.1° |
N15 | C14 | N13 | H141 | 180.0° | 179.9° |
N15 | C14 | N13 | C12 | 0.2° | 0.0° |
C07 | C08 | C12 | C09 | 178.5° | 179.9° |
C07 | C08 | C12 | N13 | 1.1° | 0.1° |
C07 | C08 | C12 | N11 | 178.5° | 180.0° |
C07 | C08 | C09 | C10 | 178.1° | 179.8° |
C07 | C08 | C09 | H091 | 1.9° | 0.1° |
O19 | C02 | C03 | H031 | 37.0° | 119.9° |
O19 | C02 | C03 | H032 | 154.7° | 120.0° |
O19 | C02 | O01 | H1 | 0.0° | 0.0° |
O01 | C02 | C03 | H031 | 142.7° | 60.0° |
O01 | C02 | C03 | H032 | 25.0° | 60.1° |
C14 | N13 | C12 | C08 | 0.2° | 0.1° |
C14 | N13 | C12 | N11 | 179.7° | 180.0° |
C08 | C12 | N13 | N11 | 179.5° | 180.0° |
C12 | C08 | C09 | C10 | 0.1° | 0.1° |
C08 | C12 | N11 | C10 | 0.1° | 0.2° |
C12 | C08 | C09 | H091 | 179.9° | 179.9° |
C08 | C12 | N11 | H111 | 179.9° | 180.0° |
C09 | C08 | C12 | N13 | 179.6° | 180.0° |
C09 | C08 | C12 | N11 | 0.0° | 0.0° |
C08 | C09 | C10 | H091 | 180.0° | 180.0° |
C08 | C09 | C10 | N11 | 0.1° | 0.2° |
C08 | C09 | C10 | H101 | 179.9° | 180.0° |
N13 | C12 | N11 | C10 | 179.6° | 179.9° |
C12 | N13 | C14 | H141 | 179.7° | 179.9° |
N13 | C12 | N11 | H111 | 0.4° | 0.0° |
C12 | N11 | C10 | C09 | 0.1° | 0.3° |
C12 | N11 | C10 | H111 | 180.0° | 179.9° |
C12 | N11 | C10 | H101 | 179.9° | 180.0° |
C09 | C10 | N11 | H101 | 180.0° | 179.8° |
C09 | C10 | N11 | H111 | 179.9° | 179.9° |
N11 | C10 | C09 | H091 | 179.8° | 179.8° |
H101 | C10 | C09 | H091 | 0.2° | 0.0° |
H101 | C10 | N11 | H111 | 0.1° | 0.1° |
H171 | C17 | C16 | H161 | 69.3° | 63.3° |
H171 | C17 | C16 | H162 | 50.9° | 56.8° |
H172 | C17 | C16 | H161 | 169.7° | 56.8° |
H172 | C17 | C16 | H162 | 70.1° | 176.9° |
H031 | C03 | C04 | H041 | 103.0° | 174.9° |
H032 | C03 | C04 | H041 | 14.8° | 65.1° |
H041 | C04 | C05 | H051 | 175.7° | 176.9° |
H041 | C04 | C05 | H052 | 56.3° | 56.8° |