A1ABT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.47Å | |
| C03 | N02 | sing | 1.47Å | 1.46Å | |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| N02 | C18 | sing | 1.40Å | 1.41Å | |
| C04 | C05 | sing | 1.56Å | 1.52Å | |
| C04 | C12 | sing | 1.54Å | 1.60Å | |
| C05 | N06 | sing | 1.48Å | 1.41Å | |
| C18 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.50Å | 1.54Å | |
| C12 | N07 | sing | 1.47Å | 1.57Å | |
| N06 | N07 | sing | 1.37Å | 1.42Å | |
| N06 | C10 | sing | 1.35Å | 1.42Å | |
| C13 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| O11 | C10 | doub | 1.21Å | 1.27Å | |
| N07 | C08 | sing | 1.48Å | 1.50Å | |
| C10 | C09 | sing | 1.52Å | 1.44Å | |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C08 | C09 | sing | 1.55Å | 1.59Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | 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 | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 116.3° | 111.0° |
| C01 | N02 | C18 | 126.3° | 111.0° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.4° | 109.4° |
| N02 | C01 | H011 | 109.4° | 109.5° |
| N02 | C03 | C04 | 112.6° | 109.3° |
| C03 | N02 | C18 | 117.4° | 110.1° |
| N02 | C03 | H032 | 108.7° | 109.4° |
| N02 | C03 | H031 | 108.7° | 109.5° |
| C03 | C04 | C05 | 112.1° | 107.9° |
| C03 | C04 | C12 | 111.4° | 110.7° |
| C04 | C03 | H032 | 108.7° | 109.6° |
| C04 | C03 | H031 | 108.7° | 109.5° |
| C03 | C04 | H041 | 109.5° | 111.8° |
| N02 | C18 | C17 | 120.5° | 119.0° |
| N02 | C18 | C13 | 118.8° | 120.6° |
| C05 | C04 | C12 | 105.4° | 101.3° |
| C04 | C05 | N06 | 105.5° | 101.4° |
| C05 | C04 | H041 | 109.7° | 112.1° |
| C04 | C05 | H052 | 110.4° | 111.1° |
| C04 | C05 | H051 | 110.4° | 111.1° |
| C04 | C12 | C13 | 115.4° | 113.2° |
| C04 | C12 | N07 | 105.5° | 105.7° |
| C12 | C04 | H041 | 108.7° | 112.5° |
| C04 | C12 | H121 | 102.5° | 109.1° |
| C05 | N06 | N07 | 118.0° | 105.8° |
| C05 | N06 | C10 | 127.0° | 142.2° |
| N06 | C05 | H052 | 110.5° | 111.1° |
| N06 | C05 | H051 | 110.5° | 111.0° |
| C17 | C18 | C13 | 120.6° | 120.4° |
| C18 | C17 | C16 | 120.9° | 120.1° |
| C18 | C17 | H171 | 119.6° | 120.0° |
| C18 | C13 | C12 | 122.0° | 122.6° |
| C18 | C13 | C14 | 117.8° | 119.0° |
| C17 | C16 | C15 | 119.2° | 119.7° |
| C16 | C17 | H171 | 119.6° | 120.0° |
| C17 | C16 | H161 | 120.4° | 120.1° |
| C13 | C12 | N07 | 124.4° | 111.0° |
| C12 | C13 | C14 | 120.2° | 118.4° |
| C13 | C12 | H121 | 103.1° | 109.2° |
| C12 | N07 | N06 | 103.0° | 109.1° |
| C12 | N07 | C08 | 132.5° | 112.1° |
| N07 | C12 | H121 | 102.9° | 108.4° |
| N07 | N06 | C10 | 114.9° | 111.9° |
| N06 | N07 | C08 | 100.7° | 107.5° |
| N06 | C10 | O11 | 122.1° | 126.0° |
| N06 | C10 | C09 | 106.6° | 108.1° |
| C13 | C14 | C15 | 121.6° | 120.6° |
| C13 | C14 | H141 | 119.2° | 119.7° |
| O11 | C10 | C09 | 131.3° | 125.9° |
| N07 | C08 | C09 | 103.7° | 101.4° |
| N07 | C08 | H081 | 110.9° | 111.0° |
| N07 | C08 | H082 | 110.9° | 111.0° |
| C10 | C09 | C08 | 102.1° | 102.3° |
| C10 | C09 | H092 | 111.3° | 110.9° |
| C10 | C09 | H091 | 111.3° | 110.9° |
| C16 | C15 | C14 | 120.0° | 120.3° |
| C16 | C15 | H151 | 120.0° | 119.9° |
| C15 | C16 | H161 | 120.4° | 120.1° |
| C14 | C15 | H151 | 120.0° | 119.9° |
| C15 | C14 | H141 | 119.2° | 119.7° |
| C09 | C08 | H081 | 110.9° | 111.1° |
| C09 | C08 | H082 | 110.9° | 111.1° |
| C08 | C09 | H092 | 111.3° | 110.8° |
| C08 | C09 | H091 | 111.3° | 110.8° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.5° | 110.9° |
| H081 | C08 | H082 | 109.5° | 110.9° |
| H092 | C09 | H091 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C18 | 178.0° | 123.3° |
| C01 | N02 | C03 | C04 | 125.5° | 172.1° |
| C01 | N02 | C18 | C17 | 30.2° | 21.4° |
| C01 | N02 | C18 | C13 | 150.3° | 158.0° |
| N02 | C01 | H012 | H013 | 120.0° | 119.9° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 119.9° | 120.0° |
| C01 | N02 | C03 | H032 | 114.0° | 52.1° |
| C01 | N02 | C03 | H031 | 5.0° | 67.9° |
| N02 | C03 | C04 | H032 | 120.5° | 119.9° |
| N02 | C03 | C04 | H031 | 120.5° | 120.0° |
| N02 | C03 | C04 | C05 | 163.6° | 168.6° |
| N02 | C03 | C04 | C12 | 45.8° | 58.6° |
| C03 | N02 | C18 | C17 | 147.5° | 144.7° |
| C03 | N02 | C18 | C13 | 31.9° | 34.8° |
| C03 | N02 | C01 | H012 | 180.0° | 67.1° |
| C03 | N02 | C01 | H013 | 60.0° | 172.9° |
| C03 | N02 | C01 | H011 | 60.0° | 52.9° |
| N02 | C03 | H032 | H031 | 118.6° | 120.0° |
| N02 | C03 | C04 | H041 | 74.4° | 67.6° |
| C04 | C03 | N02 | C18 | 56.5° | 64.7° |
| C03 | C04 | C05 | C12 | 121.3° | 116.3° |
| C03 | C04 | C05 | H041 | 121.9° | 123.6° |
| C03 | C04 | C12 | H041 | 120.8° | 125.9° |
| C03 | C04 | C05 | N06 | 115.1° | 82.9° |
| C03 | C04 | C12 | C13 | 16.2° | 23.1° |
| C03 | C04 | C12 | N07 | 125.2° | 98.7° |
| C04 | C03 | H032 | H031 | 118.5° | 120.1° |
| C03 | C04 | C05 | H052 | 4.3° | 35.2° |
| C03 | C04 | C05 | H051 | 125.6° | 159.1° |
| C03 | C04 | C12 | H121 | 127.5° | 144.9° |
| N02 | C18 | C17 | C13 | 179.5° | 179.4° |
| N02 | C18 | C17 | C16 | 179.9° | 179.0° |
| N02 | C18 | C13 | C12 | 0.6° | 1.2° |
| N02 | C18 | C13 | C14 | 179.6° | 179.0° |
| N02 | C18 | C17 | H171 | 0.2° | 1.0° |
| C18 | N02 | C01 | H012 | 2.2° | 55.6° |
| C18 | N02 | C01 | H013 | 122.2° | 64.4° |
| C18 | N02 | C01 | H011 | 117.8° | 175.7° |
| C18 | N02 | C03 | H032 | 64.0° | 175.3° |
| C18 | N02 | C03 | H031 | 177.0° | 55.3° |
| C05 | C04 | C12 | H041 | 117.5° | 119.9° |
| C04 | C05 | N06 | H052 | 119.4° | 118.1° |
| C04 | C05 | N06 | H051 | 119.3° | 118.1° |
| C05 | C04 | C12 | C13 | 137.9° | 137.3° |
| C05 | C04 | C12 | N07 | 3.4° | 15.5° |
| C04 | C05 | N06 | N07 | 15.9° | 41.6° |
| C04 | C05 | N06 | C10 | 161.0° | 136.9° |
| C05 | C04 | C03 | H032 | 43.1° | 71.5° |
| C05 | C04 | C03 | H031 | 75.9° | 48.6° |
| C04 | C05 | H052 | H051 | 121.8° | 124.0° |
| C05 | C04 | C12 | H121 | 110.8° | 100.9° |
| C12 | C04 | C05 | N06 | 6.2° | 33.4° |
| C04 | C12 | C13 | C18 | 7.1° | 6.6° |
| C04 | C12 | C13 | N07 | 133.2° | 118.7° |
| C04 | C12 | C13 | H121 | 110.9° | 121.8° |
| C04 | C12 | N07 | H121 | 107.1° | 116.9° |
| C04 | C12 | N07 | N06 | 11.6° | 9.8° |
| C04 | C12 | C13 | C14 | 173.8° | 173.6° |
| C04 | C12 | N07 | C08 | 129.6° | 128.7° |
| C12 | C04 | C03 | H032 | 74.6° | 178.5° |
| C12 | C04 | C03 | H031 | 166.3° | 61.4° |
| C12 | C04 | C05 | H052 | 125.6° | 151.5° |
| C12 | C04 | C05 | H051 | 113.2° | 84.6° |
| C05 | N06 | N07 | C12 | 17.8° | 32.9° |
| C05 | N06 | N07 | C10 | 177.3° | 179.0° |
| C05 | N06 | C10 | O11 | 2.2° | 8.8° |
| C05 | N06 | N07 | C08 | 156.3° | 154.6° |
| C05 | N06 | C10 | C09 | 177.6° | 171.4° |
| N06 | C05 | C04 | H041 | 123.0° | 153.5° |
| N06 | C05 | H052 | H051 | 121.9° | 124.0° |
| C18 | C17 | C16 | H171 | 180.0° | 180.0° |
| C17 | C18 | C13 | C12 | 179.9° | 179.4° |
| C17 | C18 | C13 | C14 | 0.9° | 0.5° |
| C18 | C17 | C16 | C15 | 0.2° | 0.1° |
| C18 | C17 | C16 | H161 | 179.8° | 180.0° |
| C13 | C18 | C17 | C16 | 0.7° | 0.4° |
| C18 | C13 | C12 | C14 | 179.0° | 179.8° |
| C18 | C13 | C12 | N07 | 140.3° | 125.3° |
| C18 | C13 | C14 | C15 | 0.6° | 0.2° |
| C13 | C18 | C17 | H171 | 179.3° | 179.6° |
| C18 | C13 | C12 | H121 | 103.8° | 115.2° |
| C18 | C13 | C14 | H141 | 179.4° | 179.8° |
| C17 | C16 | C15 | H161 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.1° | 0.2° |
| C17 | C16 | C15 | H151 | 179.9° | 179.8° |
| C13 | C12 | N07 | H121 | 116.0° | 120.0° |
| C13 | C12 | N07 | N06 | 125.3° | 113.3° |
| C13 | C12 | N07 | C08 | 7.3° | 5.6° |
| C12 | C13 | C14 | C15 | 179.7° | 179.6° |
| C13 | C12 | C04 | H041 | 104.5° | 102.9° |
| C12 | C13 | C14 | H141 | 0.3° | 0.4° |
| C12 | N07 | N06 | C08 | 138.5° | 121.7° |
| C12 | N07 | N06 | C10 | 159.5° | 146.1° |
| N07 | C12 | C13 | C14 | 40.7° | 54.9° |
| C12 | N07 | C08 | C09 | 150.9° | 149.7° |
| N07 | C12 | C04 | H041 | 114.1° | 135.4° |
| C12 | N07 | C08 | H081 | 90.1° | 31.7° |
| C12 | N07 | C08 | H082 | 31.8° | 92.2° |
| N07 | N06 | C10 | O11 | 179.2° | 172.7° |
| N07 | N06 | C10 | C09 | 0.6° | 7.0° |
| N06 | N07 | C08 | C09 | 32.0° | 29.9° |
| N07 | N06 | C05 | H052 | 135.3° | 159.7° |
| N07 | N06 | C05 | H051 | 103.4° | 76.5° |
| N06 | N07 | C08 | H081 | 151.1° | 88.2° |
| N06 | N07 | C08 | H082 | 87.1° | 147.9° |
| N06 | N07 | C12 | H121 | 118.7° | 126.8° |
| N06 | C10 | O11 | C09 | 179.8° | 179.7° |
| C10 | N06 | N07 | C08 | 21.0° | 24.4° |
| N06 | C10 | C09 | C08 | 20.8° | 11.9° |
| C10 | N06 | C05 | H052 | 41.6° | 18.8° |
| C10 | N06 | C05 | H051 | 79.7° | 105.0° |
| N06 | C10 | C09 | H092 | 139.6° | 130.1° |
| N06 | C10 | C09 | H091 | 98.0° | 106.3° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | H151 | 179.9° | 179.9° |
| C14 | C13 | C12 | H121 | 75.2° | 64.6° |
| O11 | C10 | C09 | C08 | 159.0° | 168.3° |
| O11 | C10 | C09 | H092 | 40.2° | 50.1° |
| O11 | C10 | C09 | H091 | 82.2° | 73.5° |
| N07 | C08 | C09 | C10 | 33.4° | 24.4° |
| N07 | C08 | C09 | H081 | 119.1° | 118.0° |
| N07 | C08 | C09 | H082 | 119.1° | 118.0° |
| N07 | C08 | H081 | H082 | 122.7° | 124.0° |
| N07 | C08 | C09 | H092 | 152.2° | 142.7° |
| N07 | C08 | C09 | H091 | 85.4° | 93.8° |
| C08 | N07 | C12 | H121 | 123.3° | 114.4° |
| C10 | C09 | C08 | H092 | 118.8° | 118.2° |
| C10 | C09 | C08 | H091 | 118.8° | 118.2° |
| C10 | C09 | C08 | H081 | 152.5° | 93.6° |
| C10 | C09 | C08 | H082 | 85.7° | 142.4° |
| C10 | C09 | H092 | H091 | 123.4° | 123.6° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C15 | C16 | C17 | H171 | 179.8° | 179.9° |
| C16 | C15 | C14 | H141 | 179.9° | 179.9° |
| C14 | C15 | C16 | H161 | 179.9° | 179.7° |
| C09 | C08 | H081 | H082 | 122.7° | 124.1° |
| C08 | C09 | H092 | H091 | 123.5° | 123.5° |
| H151 | C15 | C14 | H141 | 0.1° | 0.1° |
| H151 | C15 | C16 | H161 | 0.1° | 0.3° |
| H171 | C17 | C16 | H161 | 0.2° | 0.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.1° |
| H032 | C03 | C04 | H041 | 165.1° | 52.3° |
| H031 | C03 | C04 | H041 | 46.1° | 172.4° |
| H041 | C04 | C05 | H052 | 117.6° | 88.4° |
| H041 | C04 | C05 | H051 | 3.6° | 35.5° |
| H041 | C04 | C12 | H121 | 6.8° | 19.0° |
| H081 | C08 | C09 | H092 | 88.7° | 24.7° |
| H081 | C08 | C09 | H091 | 33.7° | 148.2° |
| H082 | C08 | C09 | H092 | 33.1° | 99.3° |
| H082 | C08 | C09 | H091 | 155.5° | 24.2° |
