A1C1H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.46Å | 1.46Å | |
| C03 | N02 | sing | 1.35Å | 1.33Å | Aromatic |
| C04 | C03 | doub | 1.35Å | 1.39Å | Aromatic |
| O06 | S05 | doub | 1.42Å | 1.47Å | |
| O07 | S05 | doub | 1.42Å | 1.47Å | |
| N08 | S05 | sing | 1.66Å | 1.68Å | |
| C09 | N08 | sing | 1.47Å | 1.48Å | |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.49Å | |
| C12 | C11 | sing | 1.53Å | 1.49Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| S05 | C04 | sing | 1.76Å | 1.81Å | |
| C14 | C04 | sing | 1.40Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.47Å | 1.52Å | |
| O17 | C16 | doub | 1.22Å | 1.27Å | |
| O18 | C16 | sing | 1.35Å | 1.27Å | |
| N02 | C15 | sing | 1.38Å | 1.34Å | Aromatic |
| N08 | C13 | sing | 1.47Å | 1.49Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| O18 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 124.2° | 125.6° |
| C01 | N02 | C15 | 126.9° | 125.7° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.4° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C03 | C04 | 107.9° | 108.9° |
| C03 | N02 | C15 | 108.9° | 108.7° |
| N02 | C03 | H031 | 126.1° | 125.5° |
| C03 | C04 | S05 | 129.9° | 126.1° |
| C03 | C04 | C14 | 107.9° | 107.9° |
| C04 | C03 | H031 | 126.0° | 125.5° |
| O06 | S05 | O07 | 104.3° | 123.1° |
| O06 | S05 | N08 | 109.2° | 106.5° |
| O06 | S05 | C04 | 110.2° | 106.4° |
| O07 | S05 | N08 | 111.6° | 106.4° |
| O07 | S05 | C04 | 107.3° | 106.4° |
| S05 | N08 | C09 | 120.8° | 120.6° |
| N08 | S05 | C04 | 113.8° | 107.2° |
| S05 | N08 | C13 | 123.0° | 120.7° |
| N08 | C09 | C10 | 113.2° | 108.7° |
| C09 | N08 | C13 | 114.7° | 118.8° |
| N08 | C09 | H091 | 108.5° | 109.5° |
| N08 | C09 | H092 | 108.5° | 109.6° |
| C09 | C10 | C11 | 114.2° | 109.3° |
| C09 | C10 | H101 | 108.3° | 109.5° |
| C09 | C10 | H102 | 108.3° | 109.5° |
| C10 | C09 | H091 | 108.5° | 109.6° |
| C10 | C09 | H092 | 108.5° | 109.6° |
| C10 | C11 | C12 | 112.8° | 109.5° |
| C11 | C10 | H101 | 108.3° | 109.5° |
| C11 | C10 | H102 | 108.2° | 109.5° |
| C10 | C11 | H112 | 108.6° | 109.4° |
| C10 | C11 | H111 | 108.6° | 109.4° |
| C11 | C12 | C13 | 108.7° | 109.3° |
| C12 | C11 | H112 | 108.6° | 109.5° |
| C12 | C11 | H111 | 108.6° | 109.5° |
| C11 | C12 | H121 | 109.7° | 109.5° |
| C11 | C12 | H122 | 109.6° | 109.5° |
| C12 | C13 | N08 | 109.6° | 108.8° |
| C12 | C13 | H131 | 109.4° | 109.6° |
| C12 | C13 | H132 | 109.5° | 109.6° |
| C13 | C12 | H121 | 109.6° | 109.5° |
| C13 | C12 | H122 | 109.7° | 109.5° |
| S05 | C04 | C14 | 122.2° | 126.0° |
| C04 | C14 | C15 | 105.8° | 106.9° |
| C04 | C14 | H141 | 127.1° | 126.5° |
| C14 | C15 | C16 | 118.4° | 126.3° |
| C14 | C15 | N02 | 109.6° | 107.5° |
| C15 | C14 | H141 | 127.1° | 126.5° |
| C15 | C16 | O17 | 117.5° | 120.0° |
| C15 | C16 | O18 | 120.6° | 120.0° |
| C16 | C15 | N02 | 132.0° | 126.2° |
| O17 | C16 | O18 | 121.9° | 120.0° |
| C16 | O18 | H1 | 109.5° | 117.1° |
| N08 | C13 | H131 | 109.4° | 109.6° |
| N08 | C13 | H132 | 109.4° | 109.7° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H091 | C09 | H092 | 109.5° | 109.7° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C15 | 180.0° | 179.7° |
| C01 | N02 | C03 | C04 | 179.3° | 180.0° |
| C01 | N02 | C15 | C14 | 179.8° | 179.8° |
| C01 | N02 | C15 | C16 | 0.3° | 0.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H012 | 120.0° | 120.1° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | N02 | C03 | H031 | 0.7° | 0.0° |
| N02 | C03 | C04 | H031 | 180.0° | 180.0° |
| N02 | C03 | C04 | S05 | 178.5° | 180.0° |
| N02 | C03 | C04 | C14 | 1.0° | 0.5° |
| C03 | N02 | C15 | C14 | 0.1° | 0.0° |
| C03 | N02 | C15 | C16 | 179.7° | 179.7° |
| C03 | N02 | C01 | H013 | 180.0° | 90.1° |
| C03 | N02 | C01 | H011 | 60.0° | 150.0° |
| C03 | N02 | C01 | H012 | 60.0° | 30.0° |
| C03 | C04 | S05 | O06 | 167.2° | 156.5° |
| C03 | C04 | S05 | O07 | 54.2° | 23.6° |
| C03 | C04 | S05 | N08 | 69.8° | 89.9° |
| C03 | C04 | S05 | C14 | 177.2° | 179.5° |
| C03 | C04 | C14 | C15 | 0.9° | 0.4° |
| C04 | C03 | N02 | C15 | 0.7° | 0.3° |
| C03 | C04 | C14 | H141 | 179.1° | 179.6° |
| O06 | S05 | O07 | N08 | 117.8° | 123.0° |
| O06 | S05 | O07 | C04 | 116.9° | 122.9° |
| O06 | S05 | N08 | C04 | 123.6° | 113.6° |
| O06 | S05 | N08 | C09 | 45.0° | 23.6° |
| O06 | S05 | C04 | C14 | 10.0° | 24.1° |
| O06 | S05 | N08 | C13 | 149.9° | 156.5° |
| O07 | S05 | N08 | C04 | 121.6° | 113.5° |
| O07 | S05 | N08 | C09 | 159.8° | 156.5° |
| O07 | S05 | C04 | C14 | 123.0° | 156.9° |
| O07 | S05 | N08 | C13 | 35.0° | 23.6° |
| S05 | N08 | C09 | C13 | 166.3° | 180.0° |
| S05 | N08 | C09 | C10 | 165.1° | 126.4° |
| S05 | N08 | C13 | C12 | 138.1° | 126.3° |
| N08 | S05 | C04 | C14 | 113.0° | 89.6° |
| S05 | N08 | C13 | H131 | 101.9° | 6.6° |
| S05 | N08 | C13 | H132 | 18.1° | 113.8° |
| S05 | N08 | C09 | H091 | 44.6° | 113.9° |
| S05 | N08 | C09 | H092 | 74.3° | 6.6° |
| N08 | C09 | C10 | H091 | 120.5° | 119.7° |
| N08 | C09 | C10 | H092 | 120.5° | 119.8° |
| N08 | C09 | C10 | C11 | 49.9° | 54.6° |
| C09 | N08 | C13 | C12 | 27.9° | 53.6° |
| C09 | N08 | S05 | C04 | 78.6° | 90.0° |
| N08 | C09 | C10 | H101 | 70.8° | 65.4° |
| N08 | C09 | C10 | H102 | 170.6° | 174.6° |
| C09 | N08 | C13 | H131 | 92.2° | 173.4° |
| C09 | N08 | C13 | H132 | 147.9° | 66.3° |
| N08 | C09 | H091 | H092 | 118.3° | 120.4° |
| C09 | C10 | C11 | H101 | 120.7° | 120.0° |
| C09 | C10 | C11 | H102 | 120.7° | 119.9° |
| C09 | C10 | C11 | C12 | 10.2° | 61.4° |
| C10 | C09 | N08 | C13 | 28.5° | 53.6° |
| C09 | C10 | H101 | H102 | 117.8° | 120.0° |
| C10 | C09 | H091 | H092 | 118.3° | 120.4° |
| C09 | C10 | C11 | H112 | 130.7° | 178.6° |
| C09 | C10 | C11 | H111 | 110.3° | 58.6° |
| C10 | C11 | C12 | H112 | 120.5° | 120.0° |
| C10 | C11 | C12 | H111 | 120.5° | 120.0° |
| C10 | C11 | C12 | C13 | 46.6° | 61.4° |
| C11 | C10 | H101 | H102 | 117.8° | 120.1° |
| C11 | C10 | C09 | H091 | 170.4° | 65.1° |
| C11 | C10 | C09 | H092 | 70.6° | 174.4° |
| C10 | C11 | H112 | H111 | 118.5° | 119.9° |
| C10 | C11 | C12 | H121 | 166.5° | 178.7° |
| C10 | C11 | C12 | H122 | 73.3° | 58.6° |
| C11 | C12 | C13 | H121 | 119.9° | 120.0° |
| C11 | C12 | C13 | H122 | 119.9° | 119.9° |
| C11 | C12 | C13 | N08 | 67.8° | 54.6° |
| C12 | C11 | C10 | H101 | 110.6° | 58.6° |
| C12 | C11 | C10 | H102 | 130.8° | 178.7° |
| C11 | C12 | C13 | H131 | 52.2° | 174.4° |
| C11 | C12 | C13 | H132 | 172.2° | 65.3° |
| C12 | C11 | H112 | H111 | 118.5° | 120.0° |
| C11 | C12 | H121 | H122 | 120.4° | 120.1° |
| C12 | C13 | N08 | H131 | 120.0° | 119.8° |
| C12 | C13 | N08 | H132 | 120.1° | 119.9° |
| C12 | C13 | H131 | H132 | 119.9° | 120.2° |
| C13 | C12 | C11 | H112 | 73.9° | 178.6° |
| C13 | C12 | C11 | H111 | 167.1° | 58.6° |
| C13 | C12 | H121 | H122 | 120.4° | 120.1° |
| S05 | C04 | C14 | C15 | 178.6° | 180.0° |
| C04 | S05 | N08 | C13 | 86.6° | 89.9° |
| S05 | C04 | C03 | H031 | 1.5° | 0.0° |
| S05 | C04 | C14 | H141 | 1.4° | 0.1° |
| C04 | C14 | C15 | H141 | 180.0° | 179.9° |
| C04 | C14 | C15 | C16 | 179.7° | 180.0° |
| C04 | C14 | C15 | N02 | 0.5° | 0.3° |
| C14 | C04 | C03 | H031 | 179.0° | 179.6° |
| C14 | C15 | C16 | N02 | 179.8° | 179.7° |
| C14 | C15 | C16 | O17 | 31.5° | 0.0° |
| C14 | C15 | C16 | O18 | 145.5° | 180.0° |
| C15 | C16 | O17 | O18 | 177.0° | 180.0° |
| C16 | C15 | C14 | H141 | 0.3° | 0.1° |
| C15 | C16 | O18 | H1 | 176.9° | 180.0° |
| O17 | C16 | C15 | N02 | 148.7° | 179.7° |
| O17 | C16 | O18 | H1 | 0.0° | 0.0° |
| O18 | C16 | C15 | N02 | 34.3° | 0.3° |
| C15 | N02 | C01 | H013 | 0.1° | 90.2° |
| C15 | N02 | C01 | H011 | 120.1° | 29.7° |
| C15 | N02 | C01 | H012 | 119.9° | 149.7° |
| C15 | N02 | C03 | H031 | 179.3° | 179.7° |
| N02 | C15 | C14 | H141 | 179.5° | 179.8° |
| N08 | C13 | H131 | H132 | 119.9° | 120.4° |
| C13 | N08 | C09 | H091 | 149.1° | 66.2° |
| C13 | N08 | C09 | H092 | 92.0° | 173.4° |
| N08 | C13 | C12 | H121 | 172.3° | 174.6° |
| N08 | C13 | C12 | H122 | 52.1° | 65.3° |
| H101 | C10 | C09 | H091 | 49.7° | 174.9° |
| H101 | C10 | C09 | H092 | 168.6° | 54.4° |
| H101 | C10 | C11 | H112 | 9.9° | 61.4° |
| H101 | C10 | C11 | H111 | 129.0° | 178.6° |
| H102 | C10 | C09 | H091 | 68.9° | 54.9° |
| H102 | C10 | C09 | H092 | 50.0° | 65.6° |
| H102 | C10 | C11 | H112 | 108.7° | 58.6° |
| H102 | C10 | C11 | H111 | 10.4° | 61.3° |
| H131 | C13 | C12 | H121 | 67.7° | 65.6° |
| H131 | C13 | C12 | H122 | 172.1° | 54.5° |
| H132 | C13 | C12 | H121 | 52.3° | 54.6° |
| H132 | C13 | C12 | H122 | 68.0° | 174.7° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H112 | C11 | C12 | H121 | 46.0° | 58.7° |
| H112 | C11 | C12 | H122 | 166.2° | 61.5° |
| H111 | C11 | C12 | H121 | 73.1° | 61.3° |
| H111 | C11 | C12 | H122 | 47.2° | 178.5° |
