A1AQN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | O01 | sing | 1.43Å | 1.39Å | |
C03 | C02 | sing | 1.53Å | 1.48Å | |
C04 | C03 | sing | 1.54Å | 1.32Å | |
P06 | O05 | sing | 1.61Å | 1.62Å | |
O07 | P06 | doub | 1.48Å | 1.42Å | |
S08 | P06 | sing | 2.12Å | 2.11Å | |
O09 | P06 | sing | 1.61Å | 1.44Å | |
O05 | C04 | sing | 1.43Å | 1.36Å | |
C10 | C04 | sing | 1.55Å | 1.47Å | |
O11 | C10 | sing | 1.43Å | 1.35Å | |
C12 | C10 | sing | 1.54Å | 1.58Å | |
C14 | N13 | sing | 1.36Å | 1.29Å | Aromatic |
N15 | C14 | doub | 1.30Å | 1.28Å | Aromatic |
C16 | N15 | sing | 1.36Å | 1.30Å | Aromatic |
C17 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
N18 | C17 | sing | 1.38Å | 1.42Å | |
N19 | C17 | sing | 1.33Å | 1.30Å | Aromatic |
C20 | N19 | doub | 1.32Å | 1.30Å | Aromatic |
N21 | C20 | sing | 1.32Å | 1.30Å | Aromatic |
C22 | N21 | doub | 1.33Å | 1.29Å | Aromatic |
N13 | C12 | sing | 1.46Å | 1.43Å | |
O23 | C12 | sing | 1.44Å | 1.26Å | |
C03 | O23 | sing | 1.44Å | 1.58Å | |
N13 | C22 | sing | 1.37Å | 1.29Å | Aromatic |
C16 | C22 | sing | 1.41Å | 1.35Å | Aromatic |
C02 | H022 | sing | 1.09Å | 1.10Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
N18 | H181 | sing | 0.97Å | 1.00Å | |
N18 | H182 | sing | 0.97Å | 1.00Å | |
O01 | H011 | sing | 0.97Å | 0.95Å | |
O09 | H1 | sing | 0.97Å | 0.95Å | |
O11 | H111 | sing | 0.97Å | 0.95Å | |
S08 | H2 | sing | 1.35Å | 1.30Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | C03 | 96.9° | 109.5° |
O01 | C02 | H022 | 112.5° | 109.5° |
O01 | C02 | H021 | 112.5° | 109.5° |
C02 | O01 | H011 | 109.5° | 114.0° |
C02 | C03 | C04 | 121.2° | 110.4° |
C02 | C03 | O23 | 110.5° | 110.4° |
C03 | C02 | H022 | 112.5° | 109.5° |
C03 | C02 | H021 | 112.5° | 109.4° |
C02 | C03 | H031 | 102.9° | 110.3° |
C03 | C04 | O05 | 122.8° | 110.5° |
C03 | C04 | C10 | 87.9° | 104.0° |
C04 | C03 | O23 | 113.0° | 104.9° |
C04 | C03 | H031 | 104.5° | 110.5° |
C03 | C04 | H041 | 112.5° | 110.5° |
O05 | P06 | O07 | 114.7° | 109.4° |
O05 | P06 | S08 | 110.7° | 109.5° |
O05 | P06 | O09 | 107.4° | 109.5° |
P06 | O05 | C04 | 123.2° | 123.0° |
O07 | P06 | S08 | 114.9° | 109.4° |
O07 | P06 | O09 | 104.6° | 109.5° |
S08 | P06 | O09 | 103.4° | 109.5° |
P06 | S08 | H2 | 102.0° | 103.0° |
P06 | O09 | H1 | 109.5° | 114.0° |
O05 | C04 | C10 | 108.6° | 110.6° |
O05 | C04 | H041 | 111.9° | 110.5° |
C04 | C10 | O11 | 111.2° | 110.5° |
C04 | C10 | C12 | 105.3° | 104.1° |
C10 | C04 | H041 | 110.0° | 110.5° |
C04 | C10 | H101 | 108.3° | 110.6° |
O11 | C10 | C12 | 114.6° | 110.6° |
O11 | C10 | H101 | 110.0° | 110.4° |
C10 | O11 | H111 | 109.5° | 114.0° |
C10 | C12 | N13 | 117.2° | 110.4° |
C10 | C12 | O23 | 102.9° | 104.8° |
C12 | C10 | H101 | 107.1° | 110.5° |
C10 | C12 | H121 | 108.9° | 110.4° |
N13 | C14 | N15 | 111.7° | 110.0° |
C14 | N13 | C12 | 126.1° | 126.3° |
C14 | N13 | C22 | 107.3° | 107.5° |
N13 | C14 | H141 | 124.2° | 125.0° |
C14 | N15 | C16 | 106.0° | 109.4° |
N15 | C14 | H141 | 124.1° | 125.0° |
N15 | C16 | C17 | 134.7° | 134.7° |
N15 | C16 | C22 | 108.5° | 107.1° |
C16 | C17 | N18 | 119.4° | 120.8° |
C16 | C17 | N19 | 119.9° | 118.5° |
C17 | C16 | C22 | 116.8° | 118.2° |
N18 | C17 | N19 | 120.7° | 120.8° |
C17 | N18 | H181 | 109.5° | 120.0° |
C17 | N18 | H182 | 109.4° | 120.0° |
C17 | N19 | C20 | 120.0° | 121.2° |
N19 | C20 | N21 | 122.4° | 122.5° |
N19 | C20 | H201 | 118.8° | 118.7° |
C20 | N21 | C22 | 120.1° | 120.6° |
N21 | C20 | H201 | 118.8° | 118.8° |
N21 | C22 | N13 | 133.0° | 134.9° |
N21 | C22 | C16 | 120.7° | 119.1° |
N13 | C12 | O23 | 102.9° | 110.4° |
C12 | N13 | C22 | 125.8° | 126.3° |
N13 | C12 | H121 | 110.9° | 110.3° |
C12 | O23 | C03 | 101.5° | 105.2° |
O23 | C12 | H121 | 113.8° | 110.3° |
O23 | C03 | H031 | 102.1° | 110.3° |
N13 | C22 | C16 | 106.4° | 106.0° |
H022 | C02 | H021 | 109.5° | 109.5° |
H181 | N18 | H182 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | C03 | H022 | 117.9° | 120.0° |
O01 | C02 | C03 | H021 | 117.9° | 120.0° |
O01 | C02 | C03 | C04 | 132.7° | 178.2° |
O01 | C02 | C03 | O23 | 91.8° | 66.4° |
O01 | C02 | H022 | H021 | 125.9° | 120.0° |
O01 | C02 | C03 | H031 | 16.6° | 55.8° |
C02 | C03 | C04 | O23 | 134.5° | 118.9° |
C02 | C03 | C04 | H031 | 115.3° | 122.3° |
C02 | C03 | C04 | O05 | 71.6° | 24.1° |
C02 | C03 | C04 | C10 | 177.5° | 142.8° |
C02 | C03 | O23 | C12 | 167.9° | 159.3° |
C02 | C03 | O23 | H031 | 108.9° | 122.2° |
C03 | C02 | H022 | H021 | 125.9° | 120.0° |
C02 | C03 | C04 | H041 | 66.7° | 98.5° |
C03 | C02 | O01 | H011 | 180.0° | 180.0° |
C03 | C04 | O05 | P06 | 144.5° | 121.5° |
C03 | C04 | O05 | C10 | 99.9° | 114.7° |
C03 | C04 | O05 | H041 | 138.5° | 122.6° |
C03 | C04 | C10 | H041 | 113.2° | 118.6° |
C03 | C04 | C10 | O11 | 175.3° | 118.8° |
C03 | C04 | C10 | C12 | 50.5° | 0.0° |
C04 | C03 | O23 | C12 | 28.4° | 40.5° |
C04 | C03 | O23 | H031 | 111.6° | 119.0° |
C04 | C03 | C02 | H022 | 14.8° | 61.9° |
C04 | C03 | C02 | H021 | 109.4° | 58.2° |
C03 | C04 | C10 | H101 | 63.7° | 118.7° |
O05 | P06 | O07 | S08 | 129.9° | 120.0° |
O05 | P06 | O07 | O09 | 117.4° | 120.0° |
O05 | P06 | S08 | O09 | 114.8° | 120.0° |
P06 | O05 | C04 | C10 | 115.7° | 123.8° |
P06 | O05 | C04 | H041 | 6.0° | 1.1° |
O05 | P06 | O09 | H1 | 122.3° | 60.0° |
O05 | P06 | S08 | H2 | 180.0° | 179.9° |
O07 | P06 | S08 | O09 | 113.3° | 120.0° |
O07 | P06 | O05 | C04 | 55.2° | 54.9° |
O07 | P06 | O09 | H1 | 0.0° | 180.0° |
O07 | P06 | S08 | H2 | 48.1° | 60.0° |
S08 | P06 | O05 | C04 | 76.7° | 65.0° |
S08 | P06 | O09 | H1 | 120.6° | 60.0° |
O09 | P06 | O05 | C04 | 171.1° | 175.0° |
O09 | P06 | S08 | H2 | 65.2° | 60.0° |
O05 | C04 | C10 | H041 | 122.8° | 122.7° |
O05 | C04 | C10 | O11 | 51.2° | 0.1° |
O05 | C04 | C10 | C12 | 73.5° | 118.7° |
O05 | C04 | C03 | O23 | 62.9° | 94.8° |
O05 | C04 | C03 | H031 | 173.1° | 146.3° |
O05 | C04 | C10 | H101 | 172.2° | 122.7° |
C04 | C10 | O11 | C12 | 119.3° | 114.7° |
C04 | C10 | O11 | H101 | 120.0° | 122.6° |
C04 | C10 | C12 | H101 | 115.1° | 118.7° |
C04 | C10 | C12 | N13 | 151.4° | 95.0° |
C04 | C10 | C12 | O23 | 39.4° | 24.0° |
C10 | C04 | C03 | O23 | 47.9° | 24.0° |
C10 | C04 | C03 | H031 | 62.2° | 94.9° |
C04 | C10 | C12 | H121 | 81.7° | 142.8° |
C04 | C10 | O11 | H111 | 180.0° | 180.0° |
O11 | C10 | C12 | H101 | 122.4° | 122.6° |
O11 | C10 | C12 | N13 | 86.0° | 146.3° |
O11 | C10 | C12 | O23 | 161.9° | 94.7° |
O11 | C10 | C04 | H041 | 71.5° | 122.6° |
O11 | C10 | C12 | H121 | 40.8° | 24.1° |
C10 | C12 | N13 | C14 | 104.3° | 99.9° |
C10 | C12 | N13 | O23 | 112.1° | 115.5° |
C10 | C12 | N13 | H121 | 125.8° | 122.3° |
C10 | C12 | O23 | H121 | 117.6° | 118.8° |
C10 | C12 | O23 | C03 | 8.3° | 40.5° |
C10 | C12 | N13 | C22 | 64.4° | 80.0° |
C12 | C10 | C04 | H041 | 163.8° | 118.6° |
C12 | C10 | O11 | H111 | 60.7° | 65.3° |
N13 | C14 | N15 | H141 | 180.0° | 179.7° |
N13 | C14 | N15 | C16 | 2.5° | 0.1° |
C14 | N13 | C22 | N21 | 177.1° | 180.0° |
C14 | N13 | C12 | C22 | 168.7° | 179.9° |
C14 | N13 | C12 | O23 | 143.7° | 15.6° |
C14 | N13 | C22 | C16 | 2.6° | 0.4° |
C14 | N13 | C12 | H121 | 21.5° | 137.8° |
C14 | N15 | C16 | C17 | 179.3° | 180.0° |
N15 | C14 | N13 | C12 | 173.7° | 179.8° |
N15 | C14 | N13 | C22 | 3.3° | 0.3° |
C14 | N15 | C16 | C22 | 0.8° | 0.2° |
N15 | C16 | C17 | C22 | 179.9° | 179.8° |
N15 | C16 | C17 | N18 | 0.6° | 0.0° |
N15 | C16 | C17 | N19 | 180.0° | 179.9° |
N15 | C16 | C22 | N21 | 178.6° | 180.0° |
N15 | C16 | C22 | N13 | 1.2° | 0.3° |
C16 | N15 | C14 | H141 | 177.5° | 179.7° |
C16 | C17 | N18 | N19 | 179.3° | 180.0° |
C16 | C17 | N19 | C20 | 0.7° | 0.0° |
C17 | C16 | C22 | N21 | 1.5° | 0.1° |
C17 | C16 | C22 | N13 | 178.7° | 179.8° |
C16 | C17 | N18 | H181 | 179.4° | 0.0° |
C16 | C17 | N18 | H182 | 59.3° | 180.0° |
N18 | C17 | N19 | C20 | 178.7° | 180.0° |
N18 | C17 | C16 | C22 | 179.5° | 179.8° |
C17 | N18 | H181 | H182 | 120.0° | 180.0° |
C17 | N19 | C20 | N21 | 0.3° | 0.4° |
N19 | C17 | C16 | C22 | 0.2° | 0.2° |
C17 | N19 | C20 | H201 | 179.7° | 180.0° |
N19 | C17 | N18 | H181 | 0.0° | 180.0° |
N19 | C17 | N18 | H182 | 120.0° | 0.0° |
N19 | C20 | N21 | H201 | 180.0° | 179.6° |
N19 | C20 | N21 | C22 | 1.1° | 0.5° |
C20 | N21 | C22 | N13 | 178.4° | 179.3° |
C20 | N21 | C22 | C16 | 1.9° | 0.3° |
N21 | C22 | N13 | C12 | 6.7° | 0.1° |
N21 | C22 | N13 | C16 | 179.7° | 179.6° |
C22 | N21 | C20 | H201 | 179.0° | 179.9° |
N13 | C12 | O23 | H121 | 120.1° | 122.3° |
N13 | C12 | O23 | C03 | 130.6° | 78.4° |
C12 | N13 | C22 | C16 | 173.1° | 179.7° |
N13 | C12 | C10 | H101 | 36.3° | 23.7° |
C12 | N13 | C14 | H141 | 6.3° | 0.1° |
O23 | C12 | N13 | C22 | 47.7° | 164.5° |
C12 | O23 | C03 | H031 | 83.2° | 78.5° |
O23 | C12 | C10 | H101 | 75.8° | 142.7° |
O23 | C03 | C02 | H022 | 150.3° | 53.6° |
O23 | C03 | C02 | H021 | 26.1° | 173.6° |
O23 | C03 | C04 | H041 | 158.8° | 142.6° |
C03 | O23 | C12 | H121 | 109.3° | 159.3° |
C22 | N13 | C12 | H121 | 169.8° | 42.3° |
C22 | N13 | C14 | H141 | 176.7° | 180.0° |
H022 | C02 | C03 | H031 | 101.3° | 175.8° |
H022 | C02 | O01 | H011 | 62.1° | 60.0° |
H021 | C02 | C03 | H031 | 134.5° | 64.2° |
H021 | C02 | O01 | H011 | 62.1° | 60.0° |
H031 | C03 | C04 | H041 | 48.6° | 23.7° |
H041 | C04 | C10 | H101 | 49.5° | 0.0° |
H101 | C10 | C12 | H121 | 163.2° | 98.5° |
H101 | C10 | O11 | H111 | 60.0° | 57.3° |