A1DG5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.55Å | 1.52Å | |
| C17 | C13 | sing | 1.54Å | 1.57Å | |
| C16 | C15 | sing | 1.55Å | 1.56Å | |
| O21 | C20 | doub | 1.21Å | 1.18Å | |
| C13 | C14 | sing | 1.54Å | 1.58Å | |
| C13 | N12 | sing | 1.46Å | 1.51Å | |
| N19 | C20 | sing | 1.35Å | 1.42Å | |
| N19 | C18 | sing | 1.40Å | 1.40Å | |
| C14 | C15 | sing | 1.54Å | 1.51Å | |
| C20 | C08 | sing | 1.50Å | 1.58Å | |
| N12 | C18 | sing | 1.34Å | 1.41Å | Aromatic |
| N12 | N11 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | C09 | doub | 1.37Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.53Å | 1.50Å | |
| N11 | C10 | doub | 1.31Å | 1.38Å | Aromatic |
| C09 | C07 | sing | 1.51Å | 1.53Å | |
| C09 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.60Å | |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C22 | sing | 1.38Å | 1.43Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C02 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.42Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.39Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C13 | 108.4° | 104.2° |
| C17 | C16 | C15 | 106.1° | 102.7° |
| C16 | C17 | H171 | 109.7° | 110.5° |
| C16 | C17 | H172 | 109.7° | 110.5° |
| C17 | C16 | H161 | 110.3° | 110.8° |
| C17 | C16 | H162 | 110.3° | 110.7° |
| C17 | C13 | C14 | 104.0° | 106.6° |
| C17 | C13 | N12 | 113.2° | 110.0° |
| C17 | C13 | H131 | 107.7° | 110.1° |
| C13 | C17 | H171 | 109.7° | 110.5° |
| C13 | C17 | H172 | 109.8° | 110.5° |
| C16 | C15 | C14 | 105.3° | 104.2° |
| C16 | C15 | H151 | 110.5° | 110.5° |
| C16 | C15 | H152 | 110.5° | 110.6° |
| C15 | C16 | H161 | 110.3° | 110.7° |
| C15 | C16 | H162 | 110.3° | 110.7° |
| O21 | C20 | N19 | 124.9° | 118.8° |
| O21 | C20 | C08 | 118.2° | 118.9° |
| C14 | C13 | N12 | 115.6° | 110.1° |
| C13 | C14 | C15 | 106.7° | 106.6° |
| C14 | C13 | H131 | 107.6° | 110.1° |
| C13 | C14 | H142 | 110.2° | 110.0° |
| C13 | C14 | H141 | 110.2° | 110.1° |
| C13 | N12 | C18 | 132.5° | 126.2° |
| C13 | N12 | N11 | 120.5° | 126.1° |
| N12 | C13 | H131 | 108.4° | 110.0° |
| C20 | N19 | C18 | 120.1° | 118.0° |
| N19 | C20 | C08 | 116.9° | 122.3° |
| C20 | N19 | H191 | 119.9° | 121.0° |
| N19 | C18 | N12 | 133.0° | 130.6° |
| N19 | C18 | C09 | 116.9° | 121.7° |
| C18 | N19 | H191 | 120.0° | 120.9° |
| C14 | C15 | H151 | 110.5° | 110.5° |
| C14 | C15 | H152 | 110.5° | 110.5° |
| C15 | C14 | H142 | 110.2° | 110.0° |
| C15 | C14 | H141 | 110.2° | 110.1° |
| C20 | C08 | C07 | 108.4° | 111.6° |
| C20 | C08 | H081 | 109.7° | 109.0° |
| C20 | C08 | H082 | 109.8° | 109.1° |
| C18 | N12 | N11 | 107.0° | 107.7° |
| N12 | C18 | C09 | 110.1° | 107.8° |
| N12 | N11 | C10 | 108.1° | 108.5° |
| C18 | C09 | C07 | 124.1° | 122.3° |
| C18 | C09 | C10 | 104.9° | 107.9° |
| C08 | C07 | C09 | 104.7° | 108.4° |
| C08 | C07 | C06 | 106.6° | 109.7° |
| C08 | C07 | H071 | 106.9° | 109.6° |
| C07 | C08 | H081 | 109.8° | 109.2° |
| C07 | C08 | H082 | 109.7° | 108.9° |
| N11 | C10 | C09 | 109.9° | 108.1° |
| N11 | C10 | H101 | 125.0° | 126.0° |
| C07 | C09 | C10 | 131.0° | 129.8° |
| C09 | C07 | C06 | 125.3° | 109.5° |
| C09 | C07 | H071 | 106.4° | 109.8° |
| C09 | C10 | H101 | 125.1° | 125.9° |
| C07 | C06 | C05 | 113.2° | 120.0° |
| C07 | C06 | C22 | 129.6° | 120.0° |
| C06 | C07 | H071 | 105.8° | 109.7° |
| C05 | C06 | C22 | 117.2° | 120.0° |
| C06 | C05 | C04 | 121.0° | 120.1° |
| C06 | C05 | H051 | 119.5° | 119.9° |
| C06 | C22 | C02 | 122.0° | 120.0° |
| C06 | C22 | H221 | 119.0° | 120.0° |
| C05 | C04 | C03 | 121.5° | 120.0° |
| C05 | C04 | H041 | 119.2° | 120.0° |
| C04 | C05 | H051 | 119.5° | 119.9° |
| C22 | C02 | C03 | 119.3° | 119.9° |
| C22 | C02 | O01 | 122.9° | 120.1° |
| C02 | C22 | H221 | 119.0° | 120.0° |
| C04 | C03 | C02 | 119.0° | 119.9° |
| C04 | C03 | H031 | 120.5° | 120.0° |
| C03 | C04 | H041 | 119.2° | 120.0° |
| C03 | C02 | O01 | 117.8° | 120.0° |
| C02 | C03 | H031 | 120.5° | 120.0° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| H151 | C15 | H152 | 109.5° | 110.5° |
| H171 | C17 | H172 | 109.4° | 110.5° |
| H081 | C08 | H082 | 109.5° | 109.0° |
| H142 | C14 | H141 | 109.5° | 110.0° |
| H161 | C16 | H162 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C13 | H171 | 119.8° | 118.7° |
| C16 | C17 | C13 | H172 | 119.9° | 118.7° |
| C17 | C16 | C15 | H161 | 119.5° | 118.3° |
| C17 | C16 | C15 | H162 | 119.5° | 118.3° |
| C16 | C17 | C13 | C14 | 4.0° | 23.6° |
| C16 | C17 | C13 | N12 | 122.2° | 142.9° |
| C17 | C16 | C15 | C14 | 28.6° | 37.9° |
| C16 | C17 | C13 | H131 | 118.0° | 95.7° |
| C17 | C16 | C15 | H151 | 90.8° | 156.6° |
| C17 | C16 | C15 | H152 | 147.9° | 80.8° |
| C16 | C17 | H171 | H172 | 120.5° | 122.6° |
| C17 | C16 | H161 | H162 | 121.5° | 123.4° |
| C13 | C17 | C16 | C15 | 14.7° | 37.9° |
| C17 | C13 | C14 | N12 | 124.7° | 119.3° |
| C17 | C13 | C14 | H131 | 114.1° | 119.4° |
| C17 | C13 | N12 | H131 | 119.4° | 121.4° |
| C17 | C13 | C14 | C15 | 21.9° | 0.0° |
| C17 | C13 | N12 | C18 | 114.1° | 122.8° |
| C17 | C13 | N12 | N11 | 65.8° | 57.4° |
| C13 | C17 | H171 | H172 | 120.5° | 122.6° |
| C17 | C13 | C14 | H142 | 97.6° | 119.3° |
| C17 | C13 | C14 | H141 | 141.5° | 119.3° |
| C13 | C17 | C16 | H161 | 134.1° | 80.3° |
| C13 | C17 | C16 | H162 | 104.8° | 156.2° |
| C16 | C15 | C14 | C13 | 31.3° | 23.6° |
| C16 | C15 | C14 | H151 | 119.3° | 118.7° |
| C16 | C15 | C14 | H152 | 119.3° | 118.7° |
| C16 | C15 | H151 | H152 | 122.0° | 122.7° |
| C15 | C16 | C17 | H171 | 134.5° | 80.7° |
| C15 | C16 | C17 | H172 | 105.2° | 156.6° |
| C16 | C15 | C14 | H142 | 88.3° | 95.7° |
| C16 | C15 | C14 | H141 | 150.8° | 142.9° |
| C15 | C16 | H161 | H162 | 121.5° | 123.3° |
| O21 | C20 | N19 | C08 | 177.2° | 179.9° |
| O21 | C20 | N19 | C18 | 179.2° | 173.3° |
| O21 | C20 | C08 | C07 | 138.4° | 143.5° |
| O21 | C20 | C08 | H081 | 101.8° | 22.9° |
| O21 | C20 | C08 | H082 | 18.6° | 96.1° |
| O21 | C20 | N19 | H191 | 0.8° | 6.7° |
| C14 | C13 | N12 | H131 | 120.9° | 121.5° |
| C13 | C14 | C15 | H142 | 119.6° | 119.3° |
| C13 | C14 | C15 | H141 | 119.6° | 119.4° |
| C14 | C13 | N12 | C18 | 126.2° | 120.0° |
| C14 | C13 | N12 | N11 | 53.9° | 59.7° |
| C13 | C14 | C15 | H151 | 88.1° | 142.3° |
| C13 | C14 | C15 | H152 | 150.6° | 95.2° |
| C14 | C13 | C17 | H171 | 115.8° | 95.1° |
| C14 | C13 | C17 | H172 | 123.9° | 142.3° |
| C13 | C14 | H142 | H141 | 121.3° | 121.4° |
| C13 | N12 | C18 | N19 | 0.0° | 0.1° |
| N12 | C13 | C14 | C15 | 102.7° | 119.3° |
| C13 | N12 | C18 | N11 | 179.9° | 179.8° |
| C13 | N12 | C18 | C09 | 180.0° | 179.9° |
| C13 | N12 | N11 | C10 | 179.9° | 179.8° |
| N12 | C13 | C17 | H171 | 118.0° | 24.2° |
| N12 | C13 | C17 | H172 | 2.3° | 98.4° |
| N12 | C13 | C14 | H142 | 137.7° | 121.4° |
| N12 | C13 | C14 | H141 | 16.8° | 0.1° |
| C20 | N19 | C18 | H191 | 180.0° | 180.0° |
| C20 | N19 | C18 | N12 | 158.8° | 166.9° |
| C20 | N19 | C18 | C09 | 21.2° | 13.1° |
| N19 | C20 | C08 | C07 | 44.2° | 36.3° |
| N19 | C20 | C08 | H081 | 75.6° | 157.0° |
| N19 | C20 | C08 | H082 | 164.1° | 84.1° |
| C18 | N19 | C20 | C08 | 2.0° | 6.5° |
| N19 | C18 | N12 | C09 | 180.0° | 180.0° |
| N19 | C18 | N12 | N11 | 180.0° | 179.7° |
| N19 | C18 | C09 | C07 | 1.2° | 0.1° |
| N19 | C18 | C09 | C10 | 179.9° | 179.9° |
| C15 | C14 | C13 | H131 | 136.0° | 119.3° |
| C14 | C15 | H151 | H152 | 121.9° | 122.5° |
| C15 | C14 | H142 | H141 | 121.3° | 121.4° |
| C14 | C15 | C16 | H161 | 148.0° | 80.4° |
| C14 | C15 | C16 | H162 | 90.9° | 156.2° |
| C20 | C08 | C07 | H081 | 119.8° | 120.5° |
| C20 | C08 | C07 | H082 | 119.8° | 120.5° |
| C20 | C08 | C07 | C09 | 57.2° | 43.6° |
| C20 | C08 | C07 | C06 | 168.2° | 76.0° |
| C20 | C08 | C07 | H071 | 55.4° | 163.5° |
| C20 | C08 | H081 | H082 | 120.5° | 119.0° |
| C08 | C20 | N19 | H191 | 177.9° | 173.4° |
| C18 | N12 | N11 | C10 | 0.1° | 0.4° |
| N12 | C18 | C09 | C07 | 178.8° | 179.9° |
| N12 | C18 | C09 | C10 | 0.1° | 0.1° |
| C18 | N12 | C13 | H131 | 5.3° | 1.4° |
| N12 | C18 | N19 | H191 | 21.2° | 13.1° |
| N11 | N12 | C18 | C09 | 0.0° | 0.3° |
| N12 | N11 | C10 | C09 | 0.2° | 0.3° |
| N12 | N11 | C10 | H101 | 179.8° | 179.9° |
| N11 | N12 | C13 | H131 | 174.7° | 178.8° |
| C18 | C09 | C07 | C08 | 39.7° | 28.9° |
| C18 | C09 | C10 | N11 | 0.1° | 0.1° |
| C18 | C09 | C07 | C10 | 178.4° | 180.0° |
| C18 | C09 | C07 | C06 | 163.0° | 90.7° |
| C18 | C09 | C10 | H101 | 179.9° | 179.9° |
| C18 | C09 | C07 | H071 | 73.2° | 148.7° |
| C09 | C18 | N19 | H191 | 158.8° | 166.9° |
| C08 | C07 | C09 | C06 | 123.2° | 119.6° |
| C08 | C07 | C09 | H071 | 113.0° | 119.8° |
| C08 | C07 | C09 | C10 | 138.6° | 151.1° |
| C08 | C07 | C06 | H071 | 113.5° | 120.5° |
| C08 | C07 | C06 | C05 | 135.9° | 59.5° |
| C08 | C07 | C06 | C22 | 44.3° | 120.0° |
| C07 | C08 | H081 | H082 | 120.5° | 118.9° |
| N11 | C10 | C09 | C07 | 178.8° | 179.8° |
| N11 | C10 | C09 | H101 | 180.0° | 179.8° |
| C09 | C07 | C06 | H071 | 124.1° | 120.7° |
| C09 | C07 | C06 | C05 | 101.7° | 59.3° |
| C09 | C07 | C06 | C22 | 78.1° | 121.1° |
| C07 | C09 | C10 | H101 | 1.3° | 0.0° |
| C09 | C07 | C08 | H081 | 62.6° | 164.1° |
| C09 | C07 | C08 | H082 | 177.1° | 76.9° |
| C10 | C09 | C07 | C06 | 15.4° | 89.2° |
| C10 | C09 | C07 | H071 | 108.4° | 31.4° |
| C07 | C06 | C05 | C22 | 179.9° | 179.5° |
| C07 | C06 | C05 | C04 | 179.9° | 180.0° |
| C07 | C06 | C22 | C02 | 179.9° | 180.0° |
| C07 | C06 | C22 | H221 | 0.1° | 0.3° |
| C07 | C06 | C05 | H051 | 0.0° | 0.2° |
| C06 | C07 | C08 | H081 | 72.0° | 44.6° |
| C06 | C07 | C08 | H082 | 48.3° | 163.6° |
| C06 | C05 | C04 | H051 | 180.0° | 179.8° |
| C05 | C06 | C22 | C02 | 0.1° | 0.5° |
| C06 | C05 | C04 | C03 | 0.0° | 0.2° |
| C05 | C06 | C22 | H221 | 179.9° | 179.8° |
| C06 | C05 | C04 | H041 | 180.0° | 179.7° |
| C05 | C06 | C07 | H071 | 22.4° | 180.0° |
| C22 | C06 | C05 | C04 | 0.1° | 0.5° |
| C06 | C22 | C02 | H221 | 180.0° | 179.7° |
| C06 | C22 | C02 | C03 | 0.1° | 0.3° |
| C06 | C22 | C02 | O01 | 180.0° | 179.8° |
| C22 | C06 | C05 | H051 | 179.9° | 179.7° |
| C22 | C06 | C07 | H071 | 157.8° | 0.5° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C05 | C04 | C03 | H031 | 180.0° | 180.0° |
| C22 | C02 | C03 | C04 | 0.0° | 0.0° |
| C22 | C02 | C03 | O01 | 180.0° | 180.0° |
| C22 | C02 | C03 | H031 | 180.0° | 180.0° |
| C22 | C02 | O01 | H011 | 180.0° | 90.0° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C04 | C03 | C02 | O01 | 180.0° | 180.0° |
| C03 | C04 | C05 | H051 | 180.0° | 180.0° |
| C03 | C02 | C22 | H221 | 179.9° | 180.0° |
| C02 | C03 | C04 | H041 | 180.0° | 179.9° |
| C03 | C02 | O01 | H011 | 0.0° | 90.0° |
| O01 | C02 | C22 | H221 | 0.0° | 0.1° |
| O01 | C02 | C03 | H031 | 0.0° | 0.0° |
| H131 | C13 | C17 | H171 | 1.8° | 145.6° |
| H131 | C13 | C17 | H172 | 122.1° | 22.9° |
| H131 | C13 | C14 | H142 | 16.4° | 0.0° |
| H131 | C13 | C14 | H141 | 104.4° | 121.3° |
| H151 | C15 | C14 | H142 | 152.4° | 23.0° |
| H151 | C15 | C14 | H141 | 31.5° | 98.4° |
| H151 | C15 | C16 | H161 | 28.7° | 38.3° |
| H151 | C15 | C16 | H162 | 149.8° | 85.1° |
| H152 | C15 | C14 | H142 | 31.1° | 145.5° |
| H152 | C15 | C14 | H141 | 89.8° | 24.2° |
| H152 | C15 | C16 | H161 | 92.6° | 160.9° |
| H152 | C15 | C16 | H162 | 28.4° | 37.5° |
| H171 | C17 | C16 | H161 | 106.0° | 161.0° |
| H171 | C17 | C16 | H162 | 15.0° | 37.5° |
| H172 | C17 | C16 | H161 | 14.3° | 38.4° |
| H172 | C17 | C16 | H162 | 135.3° | 85.1° |
| H031 | C03 | C04 | H041 | 0.0° | 0.1° |
| H041 | C04 | C05 | H051 | 0.0° | 0.1° |
| H071 | C07 | C08 | H081 | 175.2° | 76.0° |
| H071 | C07 | C08 | H082 | 64.4° | 43.0° |






