A1CAH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C04 | C03 | sing | 1.53Å | 1.51Å | |
| C05 | C04 | sing | 1.53Å | 1.47Å | |
| C03 | C02 | sing | 1.53Å | 1.56Å | |
| N06 | C02 | sing | 1.47Å | 1.53Å | |
| C07 | N06 | sing | 1.35Å | 1.40Å | |
| C09 | O08 | sing | 1.45Å | 1.45Å | |
| C10 | C09 | sing | 1.54Å | 1.54Å | |
| C11 | C10 | sing | 1.54Å | 1.47Å | |
| C12 | C11 | sing | 1.55Å | 1.56Å | |
| C13 | C12 | sing | 1.55Å | 1.58Å | |
| C14 | C12 | sing | 1.51Å | 1.53Å | |
| C15 | C14 | doub | 1.35Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.46Å | Aromatic |
| C18 | N17 | sing | 1.35Å | 1.42Å | |
| N20 | C19 | doub | 1.33Å | 1.35Å | Aromatic |
| C21 | N20 | sing | 1.32Å | 1.35Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| N23 | C22 | sing | 1.32Å | 1.35Å | Aromatic |
| C24 | N23 | doub | 1.32Å | 1.36Å | Aromatic |
| C19 | C18 | sing | 1.48Å | 1.58Å | |
| O25 | C18 | doub | 1.21Å | 1.19Å | |
| N17 | C16 | sing | 1.40Å | 1.45Å | |
| N26 | C16 | doub | 1.31Å | 1.38Å | Aromatic |
| N27 | N26 | sing | 1.40Å | 1.36Å | Aromatic |
| O08 | C07 | sing | 1.35Å | 1.39Å | |
| O28 | C07 | doub | 1.21Å | 1.21Å | |
| C03 | C05 | sing | 1.53Å | 1.50Å | |
| C09 | C13 | sing | 1.54Å | 1.59Å | |
| C14 | N27 | sing | 1.35Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| N27 | H271 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 111.3° | 109.5° |
| C01 | C02 | N06 | 111.9° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H021 | 106.7° | 109.5° |
| C03 | C04 | C05 | 60.3° | 60.0° |
| C04 | C03 | C02 | 118.8° | 117.5° |
| C04 | C03 | C05 | 58.7° | 60.0° |
| C04 | C03 | H031 | 115.9° | 117.5° |
| C03 | C04 | H042 | 119.9° | 117.5° |
| C03 | C04 | H041 | 119.9° | 117.5° |
| C04 | C05 | C03 | 61.0° | 60.0° |
| C05 | C04 | H042 | 119.9° | 117.5° |
| C05 | C04 | H041 | 119.9° | 117.5° |
| C04 | C05 | H052 | 119.8° | 117.6° |
| C04 | C05 | H051 | 119.8° | 117.5° |
| C03 | C02 | N06 | 113.4° | 109.4° |
| C02 | C03 | C05 | 121.0° | 117.5° |
| C03 | C02 | H021 | 106.3° | 109.5° |
| C02 | C03 | H031 | 114.9° | 115.6° |
| C02 | N06 | C07 | 120.8° | 120.0° |
| N06 | C02 | H021 | 106.7° | 109.4° |
| C02 | N06 | H061 | 119.6° | 120.0° |
| N06 | C07 | O08 | 117.3° | 120.0° |
| N06 | C07 | O28 | 126.0° | 120.0° |
| C07 | N06 | H061 | 119.6° | 120.0° |
| O08 | C09 | C10 | 112.7° | 110.1° |
| C09 | O08 | C07 | 118.3° | 117.0° |
| O08 | C09 | C13 | 114.2° | 110.0° |
| O08 | C09 | H091 | 112.0° | 110.0° |
| C09 | C10 | C11 | 106.4° | 106.6° |
| C10 | C09 | C13 | 96.6° | 106.6° |
| C10 | C09 | H091 | 110.5° | 110.1° |
| C09 | C10 | H102 | 110.2° | 110.1° |
| C09 | C10 | H101 | 110.2° | 110.0° |
| C10 | C11 | C12 | 108.5° | 104.2° |
| C10 | C11 | H112 | 109.7° | 110.5° |
| C10 | C11 | H111 | 109.7° | 110.6° |
| C11 | C10 | H102 | 110.2° | 110.0° |
| C11 | C10 | H101 | 110.2° | 110.0° |
| C11 | C12 | C13 | 100.0° | 102.7° |
| C11 | C12 | C14 | 112.3° | 110.8° |
| C12 | C11 | H112 | 109.7° | 110.4° |
| C12 | C11 | H111 | 109.7° | 110.6° |
| C11 | C12 | H121 | 107.5° | 110.8° |
| C13 | C12 | C14 | 120.8° | 110.9° |
| C12 | C13 | C09 | 109.8° | 104.2° |
| C13 | C12 | H121 | 107.4° | 110.7° |
| C12 | C13 | H132 | 109.4° | 110.5° |
| C12 | C13 | H131 | 109.4° | 110.5° |
| C12 | C14 | C15 | 136.4° | 126.1° |
| C12 | C14 | N27 | 119.7° | 126.1° |
| C14 | C12 | H121 | 107.9° | 110.7° |
| C14 | C15 | C16 | 109.3° | 107.9° |
| C15 | C14 | N27 | 103.8° | 107.8° |
| C14 | C15 | H151 | 125.3° | 126.0° |
| C15 | C16 | N17 | 130.4° | 126.0° |
| C15 | C16 | N26 | 105.9° | 108.0° |
| C16 | C15 | H151 | 125.3° | 126.1° |
| N17 | C18 | C19 | 122.1° | 120.0° |
| N17 | C18 | O25 | 121.9° | 119.9° |
| C18 | N17 | C16 | 127.8° | 120.0° |
| C18 | N17 | H171 | 116.1° | 119.9° |
| C19 | N20 | C21 | 119.0° | 119.9° |
| N20 | C19 | C18 | 122.8° | 120.1° |
| N20 | C19 | C24 | 117.9° | 119.8° |
| N20 | C21 | C22 | 123.0° | 120.1° |
| N20 | C21 | H211 | 118.5° | 120.0° |
| C21 | C22 | N23 | 119.0° | 120.2° |
| C22 | C21 | H211 | 118.5° | 119.9° |
| C21 | C22 | H221 | 120.5° | 119.9° |
| C22 | N23 | C24 | 118.3° | 120.1° |
| N23 | C22 | H221 | 120.5° | 119.9° |
| N23 | C24 | C19 | 122.8° | 119.9° |
| N23 | C24 | H241 | 118.6° | 120.0° |
| C19 | C18 | O25 | 116.0° | 120.0° |
| C18 | C19 | C24 | 119.3° | 120.1° |
| N17 | C16 | N26 | 123.7° | 126.0° |
| C16 | N17 | H171 | 116.1° | 120.0° |
| C16 | N26 | N27 | 107.8° | 108.2° |
| N26 | N27 | C14 | 113.1° | 108.1° |
| N26 | N27 | H271 | 123.5° | 125.9° |
| O08 | C07 | O28 | 116.7° | 120.0° |
| C05 | C03 | H031 | 116.1° | 117.5° |
| C03 | C05 | H052 | 119.8° | 117.5° |
| C03 | C05 | H051 | 119.8° | 117.5° |
| C09 | C13 | H132 | 109.4° | 110.5° |
| C09 | C13 | H131 | 109.4° | 110.6° |
| C13 | C09 | H091 | 109.9° | 110.0° |
| C14 | N27 | H271 | 123.4° | 126.0° |
| C19 | C24 | H241 | 118.6° | 120.1° |
| H112 | C11 | H111 | 109.5° | 110.5° |
| H132 | C13 | H131 | 109.5° | 110.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.6° |
| H042 | C04 | H041 | 109.5° | 115.6° |
| H052 | C05 | H051 | 109.5° | 115.5° |
| H102 | C10 | H101 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C04 | 86.8° | 3.6° |
| C01 | C02 | C03 | N06 | 127.2° | 120.0° |
| C01 | C02 | C03 | H021 | 115.9° | 120.1° |
| C01 | C02 | N06 | H021 | 116.4° | 120.0° |
| C01 | C02 | N06 | C07 | 149.7° | 85.0° |
| C01 | C02 | C03 | C05 | 155.6° | 65.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 119.9° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 56.8° | 149.3° |
| C01 | C02 | N06 | H061 | 30.3° | 95.0° |
| C03 | C04 | C05 | H042 | 109.5° | 107.6° |
| C03 | C04 | C05 | H041 | 109.6° | 107.5° |
| C04 | C03 | C02 | C05 | 68.8° | 68.6° |
| C04 | C03 | C02 | H031 | 143.6° | 145.7° |
| C04 | C03 | C02 | N06 | 146.0° | 116.4° |
| C04 | C03 | C05 | H031 | 105.8° | 107.5° |
| C04 | C03 | C02 | H021 | 29.0° | 123.7° |
| C03 | C04 | H042 | H041 | 144.6° | 145.7° |
| C03 | C04 | C05 | H052 | 109.8° | 107.5° |
| C03 | C04 | C05 | H051 | 109.8° | 107.5° |
| C05 | C04 | H042 | H041 | 144.6° | 145.6° |
| C04 | C05 | H052 | H051 | 144.2° | 145.8° |
| C03 | C02 | N06 | H021 | 116.7° | 119.9° |
| C03 | C02 | N06 | C07 | 83.4° | 155.0° |
| C02 | C03 | C05 | H031 | 147.3° | 145.0° |
| C03 | C02 | C01 | H013 | 180.0° | 179.9° |
| C03 | C02 | C01 | H012 | 60.0° | 60.1° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C02 | C03 | C04 | H042 | 139.8° | 145.1° |
| C02 | C03 | C04 | H041 | 1.1° | 0.0° |
| C02 | C03 | C05 | H052 | 143.3° | 0.1° |
| C02 | C03 | C05 | H051 | 2.8° | 145.0° |
| C03 | C02 | N06 | H061 | 96.6° | 25.0° |
| C02 | N06 | C07 | H061 | 180.0° | 180.0° |
| C02 | N06 | C07 | O08 | 13.7° | 180.0° |
| C02 | N06 | C07 | O28 | 166.8° | 0.0° |
| N06 | C02 | C03 | C05 | 77.2° | 175.0° |
| N06 | C02 | C01 | H013 | 52.0° | 59.9° |
| N06 | C02 | C01 | H012 | 172.0° | 179.9° |
| N06 | C02 | C01 | H011 | 68.1° | 60.0° |
| N06 | C02 | C03 | H031 | 70.4° | 29.3° |
| N06 | C07 | O08 | C09 | 161.8° | 180.0° |
| N06 | C07 | O08 | O28 | 179.5° | 180.0° |
| C07 | N06 | C02 | H021 | 33.3° | 35.1° |
| O08 | C09 | C10 | C13 | 119.7° | 119.3° |
| O08 | C09 | C10 | H091 | 126.1° | 121.4° |
| O08 | C09 | C10 | C11 | 77.2° | 119.2° |
| O08 | C09 | C13 | C12 | 84.7° | 142.9° |
| C09 | O08 | C07 | O28 | 17.8° | 0.0° |
| O08 | C09 | C13 | H091 | 126.8° | 121.3° |
| O08 | C09 | C13 | H132 | 35.3° | 24.3° |
| O08 | C09 | C13 | H131 | 155.2° | 98.4° |
| O08 | C09 | C10 | H102 | 42.3° | 121.4° |
| O08 | C09 | C10 | H101 | 163.3° | 0.0° |
| C09 | C10 | C11 | H102 | 119.5° | 119.3° |
| C09 | C10 | C11 | H101 | 119.5° | 119.2° |
| C09 | C10 | C11 | C12 | 38.0° | 23.7° |
| C10 | C09 | C13 | C12 | 33.8° | 23.6° |
| C10 | C09 | O08 | C07 | 79.6° | 92.8° |
| C10 | C09 | C13 | H091 | 114.7° | 119.3° |
| C09 | C10 | C11 | H112 | 81.8° | 142.3° |
| C09 | C10 | C11 | H111 | 157.9° | 95.1° |
| C10 | C09 | C13 | H132 | 153.8° | 95.1° |
| C10 | C09 | C13 | H131 | 86.3° | 142.3° |
| C09 | C10 | H102 | H101 | 121.4° | 121.5° |
| C10 | C11 | C12 | H112 | 119.8° | 118.6° |
| C10 | C11 | C12 | H111 | 119.8° | 118.8° |
| C10 | C11 | C12 | C13 | 14.3° | 38.0° |
| C10 | C11 | C12 | C14 | 143.8° | 156.4° |
| C11 | C10 | C09 | C13 | 42.5° | 0.1° |
| C10 | C11 | H112 | H111 | 120.4° | 122.7° |
| C10 | C11 | C12 | H121 | 97.6° | 80.3° |
| C11 | C10 | C09 | H091 | 156.7° | 119.4° |
| C11 | C10 | H102 | H101 | 121.4° | 121.3° |
| C11 | C12 | C13 | C14 | 123.7° | 118.4° |
| C11 | C12 | C13 | H121 | 112.1° | 118.3° |
| C11 | C12 | C14 | H121 | 118.4° | 123.3° |
| C11 | C12 | C14 | C15 | 43.5° | 96.7° |
| C11 | C12 | C13 | C09 | 13.4° | 37.9° |
| C11 | C12 | C14 | N27 | 136.9° | 83.5° |
| C12 | C11 | H112 | H111 | 120.4° | 122.6° |
| C11 | C12 | C13 | H132 | 133.5° | 80.7° |
| C11 | C12 | C13 | H131 | 106.7° | 156.7° |
| C12 | C11 | C10 | H102 | 157.5° | 95.7° |
| C12 | C11 | C10 | H101 | 81.5° | 142.9° |
| C13 | C12 | C14 | H121 | 124.0° | 123.3° |
| C13 | C12 | C14 | C15 | 74.2° | 149.9° |
| C12 | C13 | C09 | H132 | 120.1° | 118.6° |
| C12 | C13 | C09 | H131 | 120.1° | 118.7° |
| C13 | C12 | C14 | N27 | 105.4° | 29.9° |
| C13 | C12 | C11 | H112 | 105.5° | 156.6° |
| C13 | C12 | C11 | H111 | 134.2° | 80.8° |
| C12 | C13 | H132 | H131 | 119.8° | 122.5° |
| C12 | C13 | C09 | H091 | 148.4° | 95.8° |
| C12 | C14 | C15 | N27 | 179.7° | 179.8° |
| C12 | C14 | C15 | C16 | 179.8° | 180.0° |
| C12 | C14 | N27 | N26 | 179.9° | 179.8° |
| C14 | C12 | C13 | C09 | 110.3° | 156.3° |
| C14 | C12 | C11 | H112 | 23.9° | 84.9° |
| C14 | C12 | C11 | H111 | 96.4° | 37.6° |
| C14 | C12 | C13 | H132 | 9.8° | 37.7° |
| C14 | C12 | C13 | H131 | 129.6° | 84.9° |
| C12 | C14 | C15 | H151 | 0.2° | 0.0° |
| C12 | C14 | N27 | H271 | 0.1° | 0.1° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | N17 | 179.5° | 180.0° |
| C14 | C15 | C16 | N26 | 0.6° | 0.0° |
| C15 | C14 | N27 | N26 | 0.3° | 0.4° |
| C15 | C14 | C12 | H121 | 161.8° | 26.6° |
| C15 | C14 | N27 | H271 | 179.6° | 179.7° |
| C15 | C16 | N17 | C18 | 23.0° | 0.1° |
| C15 | C16 | N17 | N26 | 178.8° | 180.0° |
| C15 | C16 | N26 | N27 | 0.3° | 0.2° |
| C16 | C15 | C14 | N27 | 0.5° | 0.2° |
| C15 | C16 | N17 | H171 | 157.0° | 180.0° |
| N17 | C18 | C19 | N20 | 151.3° | 0.3° |
| N17 | C18 | C19 | O25 | 179.8° | 179.9° |
| C18 | N17 | C16 | H171 | 180.0° | 179.9° |
| C18 | N17 | C16 | N26 | 155.8° | 179.9° |
| N17 | C18 | C19 | C24 | 27.3° | 180.0° |
| C19 | N20 | C21 | C22 | 0.1° | 0.1° |
| N20 | C19 | C24 | N23 | 1.1° | 0.2° |
| N20 | C19 | C18 | C24 | 178.6° | 179.7° |
| N20 | C19 | C18 | O25 | 28.5° | 179.8° |
| C19 | N20 | C21 | H211 | 179.9° | 180.0° |
| N20 | C19 | C24 | H241 | 178.9° | 179.8° |
| N20 | C21 | C22 | H211 | 180.0° | 179.9° |
| N20 | C21 | C22 | N23 | 0.4° | 0.3° |
| C21 | N20 | C19 | C18 | 179.4° | 179.9° |
| C21 | N20 | C19 | C24 | 0.8° | 0.2° |
| N20 | C21 | C22 | H221 | 179.6° | 180.0° |
| C21 | C22 | N23 | H221 | 180.0° | 179.6° |
| C21 | C22 | N23 | C24 | 0.1° | 0.3° |
| C22 | N23 | C24 | C19 | 0.6° | 0.1° |
| N23 | C22 | C21 | H211 | 179.6° | 179.7° |
| C22 | N23 | C24 | H241 | 179.4° | 179.9° |
| N23 | C24 | C19 | C18 | 179.8° | 179.9° |
| N23 | C24 | C19 | H241 | 180.0° | 180.0° |
| C24 | N23 | C22 | H221 | 179.9° | 180.0° |
| C19 | C18 | N17 | C16 | 178.4° | 180.0° |
| C18 | C19 | C24 | H241 | 0.2° | 0.1° |
| C19 | C18 | N17 | H171 | 1.6° | 0.1° |
| O25 | C18 | N17 | C16 | 1.4° | 0.1° |
| O25 | C18 | C19 | C24 | 152.9° | 0.0° |
| O25 | C18 | N17 | H171 | 178.6° | 180.0° |
| N17 | C16 | N26 | N27 | 179.4° | 179.8° |
| N17 | C16 | C15 | H151 | 0.5° | 0.0° |
| C16 | N26 | N27 | C14 | 0.0° | 0.4° |
| N26 | C16 | C15 | H151 | 179.4° | 180.0° |
| N26 | C16 | N17 | H171 | 24.2° | 0.0° |
| C16 | N26 | N27 | H271 | 180.0° | 179.7° |
| N26 | N27 | C14 | H271 | 180.0° | 180.0° |
| C07 | O08 | C09 | C13 | 171.5° | 150.0° |
| C07 | O08 | C09 | H091 | 45.7° | 28.6° |
| O08 | C07 | N06 | H061 | 166.2° | 0.0° |
| O28 | C07 | N06 | H061 | 13.3° | 180.0° |
| C05 | C03 | C02 | H021 | 39.7° | 55.1° |
| C03 | C05 | H052 | H051 | 144.2° | 145.6° |
| C09 | C13 | C12 | H121 | 125.5° | 80.4° |
| C09 | C13 | H132 | H131 | 119.8° | 122.7° |
| C13 | C09 | C10 | H102 | 162.0° | 119.3° |
| C13 | C09 | C10 | H101 | 77.0° | 119.3° |
| N27 | C14 | C12 | H121 | 18.5° | 153.2° |
| N27 | C14 | C15 | H151 | 179.5° | 179.8° |
| H112 | C11 | C12 | H121 | 142.5° | 38.3° |
| H112 | C11 | C10 | H102 | 37.7° | 22.9° |
| H112 | C11 | C10 | H101 | 158.7° | 98.5° |
| H111 | C11 | C12 | H121 | 22.2° | 160.9° |
| H111 | C11 | C10 | H102 | 82.6° | 145.5° |
| H111 | C11 | C10 | H101 | 38.4° | 24.1° |
| H121 | C12 | C13 | H132 | 114.5° | 160.9° |
| H121 | C12 | C13 | H131 | 5.4° | 38.4° |
| H132 | C13 | C09 | H091 | 91.5° | 145.6° |
| H131 | C13 | C09 | H091 | 28.4° | 23.0° |
| H211 | C21 | C22 | H221 | 0.4° | 0.1° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H013 | C01 | C02 | H021 | 64.4° | 60.0° |
| H012 | C01 | C02 | H021 | 55.6° | 59.9° |
| H011 | C01 | C02 | H021 | 175.6° | 180.0° |
| H021 | C02 | C03 | H031 | 172.6° | 90.6° |
| H021 | C02 | N06 | H061 | 146.7° | 145.0° |
| H031 | C03 | C04 | H042 | 3.5° | 0.0° |
| H031 | C03 | C04 | H041 | 144.4° | 145.0° |
| H031 | C03 | C05 | H052 | 4.0° | 144.9° |
| H031 | C03 | C05 | H051 | 144.5° | 0.0° |
| H042 | C04 | C05 | H052 | 0.2° | 145.0° |
| H042 | C04 | C05 | H051 | 140.7° | 0.1° |
| H041 | C04 | C05 | H052 | 140.7° | 0.0° |
| H041 | C04 | C05 | H051 | 0.2° | 145.1° |
| H091 | C09 | C10 | H102 | 83.8° | 0.0° |
| H091 | C09 | C10 | H101 | 37.2° | 121.4° |
