S3E
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | O18 | sing | 1.43Å | 1.43Å | |
C17 | C16 | sing | 1.53Å | 1.53Å | |
O18 | C04 | sing | 1.43Å | 1.43Å | |
C16 | N06 | sing | 1.47Å | 1.43Å | |
C04 | C03 | sing | 1.53Å | 1.54Å | |
C04 | C05 | sing | 1.53Å | 1.53Å | |
C03 | C02 | sing | 1.51Å | 1.53Å | |
N06 | C05 | sing | 1.47Å | 1.43Å | |
N06 | C07 | sing | 1.38Å | 1.46Å | |
N15 | C07 | doub | 1.33Å | 1.33Å | Aromatic |
N15 | C14 | sing | 1.32Å | 1.33Å | Aromatic |
C07 | C08 | sing | 1.40Å | 1.41Å | Aromatic |
C02 | O19 | doub | 1.21Å | 1.26Å | |
C02 | O01 | sing | 1.34Å | 1.26Å | |
C14 | N13 | doub | 1.31Å | 1.32Å | Aromatic |
C08 | C12 | doub | 1.41Å | 1.38Å | Aromatic |
C08 | C09 | sing | 1.46Å | 1.41Å | Aromatic |
N13 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
C12 | N11 | sing | 1.37Å | 1.34Å | Aromatic |
C09 | C10 | doub | 1.34Å | 1.39Å | Aromatic |
N11 | C10 | sing | 1.37Å | 1.32Å | Aromatic |
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 | |
C10 | H101 | 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 | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C17 | H171 | 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) |
O18 | C17 | C16 | 112.6° | 109.2° |
C17 | O18 | C04 | 112.5° | 113.7° |
O18 | C17 | H172 | 108.7° | 109.5° |
O18 | C17 | H171 | 108.7° | 109.6° |
C17 | C16 | N06 | 108.8° | 109.3° |
C17 | C16 | H161 | 109.6° | 109.5° |
C17 | C16 | H162 | 109.6° | 109.6° |
C16 | C17 | H172 | 108.7° | 109.4° |
C16 | C17 | H171 | 108.7° | 109.5° |
O18 | C04 | C03 | 109.0° | 109.5° |
O18 | C04 | C05 | 109.3° | 109.3° |
O18 | C04 | H041 | 109.4° | 109.5° |
C16 | N06 | C05 | 114.1° | 110.8° |
C16 | N06 | C07 | 114.4° | 111.0° |
N06 | C16 | H161 | 109.6° | 109.5° |
N06 | C16 | H162 | 109.6° | 109.5° |
C03 | C04 | C05 | 113.0° | 109.5° |
C04 | C03 | C02 | 116.1° | 109.5° |
C04 | C03 | H031 | 107.8° | 109.5° |
C04 | C03 | H032 | 107.8° | 109.5° |
C03 | C04 | H041 | 108.0° | 109.5° |
C04 | C05 | N06 | 111.3° | 109.3° |
C05 | C04 | H041 | 108.1° | 109.5° |
C04 | C05 | H051 | 109.0° | 109.5° |
C04 | C05 | H052 | 109.0° | 109.5° |
C03 | C02 | O19 | 119.5° | 120.0° |
C03 | C02 | O01 | 120.5° | 120.0° |
C02 | C03 | H031 | 107.8° | 109.5° |
C02 | C03 | H032 | 107.8° | 109.5° |
C05 | N06 | C07 | 115.9° | 111.0° |
N06 | C05 | H051 | 109.0° | 109.5° |
N06 | C05 | H052 | 109.0° | 109.6° |
N06 | C07 | N15 | 119.9° | 120.9° |
N06 | C07 | C08 | 120.4° | 120.8° |
C07 | N15 | C14 | 120.6° | 121.0° |
N15 | C07 | C08 | 119.7° | 118.3° |
N15 | C14 | N13 | 121.5° | 122.7° |
N15 | C14 | H141 | 119.3° | 118.6° |
C07 | C08 | C12 | 117.6° | 118.7° |
C07 | C08 | C09 | 136.8° | 135.1° |
O19 | C02 | O01 | 120.0° | 120.0° |
C02 | O01 | H1 | 109.5° | 117.0° |
C14 | N13 | C12 | 121.3° | 120.8° |
N13 | C14 | H141 | 119.2° | 118.7° |
C12 | C08 | C09 | 105.6° | 106.2° |
C08 | C12 | N13 | 119.3° | 118.5° |
C08 | C12 | N11 | 108.7° | 107.1° |
C08 | C09 | C10 | 107.0° | 106.8° |
C08 | C09 | H091 | 126.5° | 126.6° |
N13 | C12 | N11 | 132.1° | 134.3° |
C12 | N11 | C10 | 110.7° | 110.0° |
C12 | N11 | H111 | 124.7° | 125.0° |
C09 | C10 | N11 | 108.1° | 109.8° |
C10 | C09 | H091 | 126.5° | 126.6° |
C09 | C10 | H101 | 126.0° | 125.1° |
N11 | C10 | H101 | 126.0° | 125.1° |
C10 | N11 | H111 | 124.6° | 125.0° |
H031 | C03 | H032 | 109.5° | 109.4° |
H051 | C05 | H052 | 109.5° | 109.4° |
H161 | C16 | H162 | 109.5° | 109.5° |
H172 | C17 | H171 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O18 | C17 | C16 | H172 | 120.5° | 119.9° |
O18 | C17 | C16 | H171 | 120.4° | 120.0° |
O18 | C17 | C16 | N06 | 35.7° | 56.9° |
C17 | O18 | C04 | C03 | 172.0° | 61.2° |
C17 | O18 | C04 | C05 | 64.0° | 58.7° |
C17 | O18 | C04 | H041 | 54.2° | 178.7° |
O18 | C17 | C16 | H161 | 155.6° | 176.8° |
O18 | C17 | C16 | H162 | 84.2° | 63.1° |
O18 | C17 | H172 | H171 | 118.6° | 120.2° |
C16 | C17 | O18 | C04 | 25.6° | 58.7° |
C17 | C16 | N06 | H161 | 119.9° | 119.9° |
C17 | C16 | N06 | H162 | 119.9° | 120.0° |
C17 | C16 | N06 | C05 | 62.0° | 58.6° |
C17 | C16 | N06 | C07 | 161.3° | 177.6° |
C17 | C16 | H161 | H162 | 120.3° | 120.2° |
C16 | C17 | H172 | H171 | 118.6° | 120.1° |
O18 | C04 | C03 | C05 | 121.8° | 119.8° |
O18 | C04 | C03 | H041 | 118.7° | 120.1° |
O18 | C04 | C05 | H041 | 119.0° | 120.0° |
O18 | C04 | C03 | C02 | 139.9° | 65.2° |
O18 | C04 | C05 | N06 | 38.0° | 56.8° |
O18 | C04 | C03 | H031 | 99.2° | 174.8° |
O18 | C04 | C03 | H032 | 18.9° | 54.8° |
O18 | C04 | C05 | H051 | 158.3° | 63.1° |
O18 | C04 | C05 | H052 | 82.2° | 176.9° |
C04 | O18 | C17 | H172 | 146.1° | 178.6° |
C04 | O18 | C17 | H171 | 94.8° | 61.2° |
C16 | N06 | C05 | C04 | 24.2° | 58.6° |
C16 | N06 | C05 | C07 | 136.0° | 123.8° |
C16 | N06 | C07 | N15 | 0.3° | 124.2° |
C16 | N06 | C07 | C08 | 178.8° | 56.1° |
C16 | N06 | C05 | H051 | 96.1° | 61.3° |
C16 | N06 | C05 | H052 | 144.5° | 178.6° |
N06 | C16 | H161 | H162 | 120.3° | 120.1° |
N06 | C16 | C17 | H172 | 84.7° | 176.8° |
N06 | C16 | C17 | H171 | 156.2° | 63.1° |
C03 | C04 | C05 | H041 | 119.4° | 120.1° |
C04 | C03 | C02 | H031 | 121.0° | 120.0° |
C04 | C03 | C02 | H032 | 121.0° | 120.0° |
C03 | C04 | C05 | N06 | 159.6° | 63.1° |
C04 | C03 | C02 | O19 | 94.8° | 0.0° |
C04 | C03 | C02 | O01 | 86.3° | 179.7° |
C04 | C03 | H031 | H032 | 116.9° | 120.0° |
C03 | C04 | C05 | H051 | 80.1° | 176.9° |
C03 | C04 | C05 | H052 | 39.3° | 57.0° |
C05 | C04 | C03 | C02 | 18.1° | 175.0° |
C04 | C05 | N06 | H051 | 120.3° | 119.9° |
C04 | C05 | N06 | H052 | 120.3° | 120.0° |
C04 | C05 | N06 | C07 | 160.2° | 177.6° |
C05 | C04 | C03 | H031 | 139.1° | 55.0° |
C05 | C04 | C03 | H032 | 102.9° | 65.0° |
C04 | C05 | H051 | H052 | 119.2° | 120.0° |
C03 | C02 | O19 | O01 | 178.9° | 179.7° |
C02 | C03 | H031 | H032 | 117.0° | 120.0° |
C02 | C03 | C04 | H041 | 101.4° | 54.9° |
C03 | C02 | O01 | H1 | 178.9° | 179.7° |
C05 | N06 | C07 | N15 | 136.2° | 0.6° |
C05 | N06 | C07 | C08 | 45.3° | 179.7° |
N06 | C05 | C04 | H041 | 81.0° | 176.8° |
N06 | C05 | H051 | H052 | 119.1° | 120.2° |
C05 | N06 | C16 | H161 | 178.1° | 178.5° |
C05 | N06 | C16 | H162 | 57.9° | 61.4° |
N06 | C07 | N15 | C08 | 178.6° | 179.7° |
N06 | C07 | N15 | C14 | 179.3° | 179.8° |
N06 | C07 | C08 | C12 | 179.3° | 180.0° |
N06 | C07 | C08 | C09 | 1.1° | 0.0° |
C07 | N06 | C05 | H051 | 39.9° | 62.5° |
C07 | N06 | C05 | H052 | 79.5° | 57.6° |
C07 | N06 | C16 | H161 | 41.4° | 57.7° |
C07 | N06 | C16 | H162 | 78.8° | 62.4° |
C07 | N15 | C14 | N13 | 0.3° | 0.5° |
N15 | C07 | C08 | C12 | 0.7° | 0.3° |
N15 | C07 | C08 | C09 | 179.7° | 179.7° |
C07 | N15 | C14 | H141 | 179.7° | 179.7° |
C14 | N15 | C07 | C08 | 0.7° | 0.5° |
N15 | C14 | N13 | H141 | 180.0° | 179.8° |
N15 | C14 | N13 | C12 | 0.1° | 0.2° |
C07 | C08 | C12 | C09 | 179.7° | 180.0° |
C07 | C08 | C12 | N13 | 0.3° | 0.0° |
C07 | C08 | C12 | N11 | 179.6° | 180.0° |
C07 | C08 | C09 | C10 | 179.5° | 180.0° |
C07 | C08 | C09 | H091 | 0.5° | 0.0° |
O19 | C02 | C03 | H031 | 26.2° | 120.0° |
O19 | C02 | C03 | H032 | 144.3° | 120.0° |
O19 | C02 | O01 | H1 | 0.0° | 0.0° |
O01 | C02 | C03 | H031 | 152.7° | 59.7° |
O01 | C02 | C03 | H032 | 34.6° | 60.2° |
C14 | N13 | C12 | C08 | 0.1° | 0.0° |
C14 | N13 | C12 | N11 | 180.0° | 179.9° |
C08 | C12 | N13 | N11 | 179.9° | 179.9° |
C12 | C08 | C09 | C10 | 0.1° | 0.0° |
C08 | C12 | N11 | C10 | 0.0° | 0.0° |
C12 | C08 | C09 | H091 | 179.9° | 180.0° |
C08 | C12 | N11 | H111 | 180.0° | 180.0° |
C09 | C08 | C12 | N13 | 180.0° | 180.0° |
C09 | C08 | C12 | N11 | 0.1° | 0.0° |
C08 | C09 | C10 | H091 | 180.0° | 180.0° |
C08 | C09 | C10 | N11 | 0.1° | 0.0° |
C08 | C09 | C10 | H101 | 179.9° | 180.0° |
N13 | C12 | N11 | C10 | 179.9° | 180.0° |
C12 | N13 | C14 | H141 | 179.9° | 180.0° |
N13 | C12 | N11 | H111 | 0.1° | 0.1° |
C12 | N11 | C10 | C09 | 0.1° | 0.0° |
C12 | N11 | C10 | H111 | 180.0° | 180.0° |
C12 | N11 | C10 | H101 | 179.9° | 180.0° |
C09 | C10 | N11 | H101 | 180.0° | 180.0° |
C09 | C10 | N11 | H111 | 179.9° | 180.0° |
N11 | C10 | C09 | H091 | 179.9° | 180.0° |
H031 | C03 | C04 | H041 | 19.6° | 65.1° |
H032 | C03 | C04 | H041 | 137.6° | 174.9° |
H041 | C04 | C05 | H051 | 39.3° | 56.9° |
H041 | C04 | C05 | H052 | 158.8° | 63.1° |
H091 | C09 | C10 | H101 | 0.1° | 0.0° |
H101 | C10 | N11 | H111 | 0.1° | 0.0° |
H161 | C16 | C17 | H172 | 35.2° | 63.3° |
H161 | C16 | C17 | H171 | 83.9° | 56.8° |
H162 | C16 | C17 | H172 | 155.4° | 56.8° |
H162 | C16 | C17 | H171 | 36.3° | 176.9° |