A1DG4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | sing | 1.55Å | 1.55Å | |
| C14 | C13 | sing | 1.54Å | 1.56Å | |
| C15 | C16 | sing | 1.55Å | 1.56Å | |
| C12 | C13 | sing | 1.54Å | 1.56Å | |
| C12 | C16 | sing | 1.54Å | 1.52Å | |
| C12 | N11 | sing | 1.46Å | 1.50Å | |
| O20 | C08 | doub | 1.21Å | 1.29Å | |
| N09 | C08 | sing | 1.35Å | 1.40Å | |
| N09 | C10 | sing | 1.40Å | 1.42Å | |
| C08 | C07 | sing | 1.50Å | 1.56Å | |
| N11 | C10 | sing | 1.34Å | 1.44Å | Aromatic |
| N11 | N17 | sing | 1.40Å | 1.34Å | Aromatic |
| C10 | C19 | doub | 1.37Å | 1.45Å | Aromatic |
| N17 | C18 | doub | 1.31Å | 1.31Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.60Å | |
| C19 | C18 | sing | 1.39Å | 1.49Å | Aromatic |
| C19 | C06 | sing | 1.51Å | 1.54Å | |
| C06 | C05 | sing | 1.51Å | 1.58Å | |
| C05 | C04 | doub | 1.38Å | 1.44Å | Aromatic |
| C05 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.43Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.42Å | Aromatic |
| C22 | C02 | sing | 1.39Å | 1.41Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.39Å | |
| C03 | H011 | sing | 1.08Å | 1.08Å | |
| C04 | H25 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H120 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C06 | H031 | 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 | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| O01 | H061 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 106.6° | 104.1° |
| C14 | C15 | C16 | 107.0° | 102.8° |
| C14 | C15 | H152 | 110.1° | 110.7° |
| C14 | C15 | H151 | 110.1° | 110.9° |
| C15 | C14 | H142 | 110.2° | 110.5° |
| C15 | C14 | H141 | 110.2° | 110.5° |
| C14 | C13 | C12 | 105.6° | 106.6° |
| C14 | C13 | H131 | 110.5° | 110.0° |
| C14 | C13 | H132 | 110.4° | 110.0° |
| C13 | C14 | H142 | 110.2° | 110.5° |
| C13 | C14 | H141 | 110.2° | 110.5° |
| C15 | C16 | C12 | 108.0° | 104.2° |
| C16 | C15 | H152 | 110.1° | 110.8° |
| C16 | C15 | H151 | 110.1° | 110.8° |
| C15 | C16 | H161 | 109.8° | 110.5° |
| C15 | C16 | H162 | 109.8° | 110.5° |
| C13 | C12 | C16 | 106.4° | 106.6° |
| C13 | C12 | N11 | 113.1° | 110.1° |
| C13 | C12 | H121 | 108.3° | 110.0° |
| C12 | C13 | H131 | 110.4° | 110.1° |
| C12 | C13 | H132 | 110.4° | 110.0° |
| C16 | C12 | N11 | 111.2° | 110.0° |
| C16 | C12 | H121 | 108.7° | 110.0° |
| C12 | C16 | H161 | 109.9° | 110.5° |
| C12 | C16 | H162 | 109.9° | 110.5° |
| C12 | N11 | C10 | 130.3° | 126.1° |
| C12 | N11 | N17 | 117.0° | 126.1° |
| N11 | C12 | H121 | 109.1° | 110.1° |
| O20 | C08 | N09 | 117.6° | 118.8° |
| O20 | C08 | C07 | 122.5° | 118.9° |
| C08 | N09 | C10 | 115.3° | 118.0° |
| N09 | C08 | C07 | 119.8° | 122.3° |
| C08 | N09 | H091 | 122.3° | 121.1° |
| N09 | C10 | N11 | 129.2° | 130.6° |
| N09 | C10 | C19 | 125.1° | 121.8° |
| C10 | N09 | H091 | 122.3° | 121.0° |
| C08 | C07 | C06 | 117.3° | 111.5° |
| C08 | C07 | H071 | 107.5° | 109.1° |
| C08 | C07 | H120 | 107.5° | 109.0° |
| C10 | N11 | N17 | 112.7° | 107.8° |
| N11 | C10 | C19 | 105.7° | 107.7° |
| N11 | N17 | C18 | 106.1° | 108.5° |
| C10 | C19 | C18 | 100.7° | 107.9° |
| C10 | C19 | C06 | 122.3° | 122.2° |
| N17 | C18 | C19 | 114.7° | 108.2° |
| N17 | C18 | H181 | 122.6° | 125.9° |
| C07 | C06 | C19 | 102.7° | 108.4° |
| C07 | C06 | C05 | 113.0° | 109.7° |
| C06 | C07 | H071 | 107.5° | 109.1° |
| C06 | C07 | H120 | 107.5° | 109.1° |
| C07 | C06 | H031 | 105.8° | 109.7° |
| C18 | C19 | C06 | 137.0° | 129.9° |
| C19 | C18 | H181 | 122.6° | 125.9° |
| C19 | C06 | C05 | 121.8° | 109.7° |
| C19 | C06 | H031 | 106.4° | 109.7° |
| C06 | C05 | C04 | 124.3° | 120.0° |
| C06 | C05 | C21 | 118.9° | 119.9° |
| C05 | C06 | H031 | 106.0° | 109.7° |
| C04 | C05 | C21 | 116.8° | 120.1° |
| C05 | C04 | C03 | 122.2° | 120.1° |
| C05 | C04 | H25 | 118.9° | 120.0° |
| C05 | C21 | C22 | 122.1° | 120.0° |
| C05 | C21 | H211 | 119.0° | 120.0° |
| C04 | C03 | C02 | 119.6° | 119.9° |
| C04 | C03 | H011 | 120.2° | 120.1° |
| C03 | C04 | H25 | 118.9° | 120.0° |
| C21 | C22 | C02 | 120.1° | 119.9° |
| C22 | C21 | H211 | 118.9° | 119.9° |
| C21 | C22 | H221 | 120.0° | 120.0° |
| C03 | C02 | C22 | 119.2° | 119.9° |
| C03 | C02 | O01 | 123.3° | 120.1° |
| C02 | C03 | H011 | 120.2° | 120.0° |
| C22 | C02 | O01 | 117.4° | 120.0° |
| C02 | C22 | H221 | 119.9° | 120.1° |
| C02 | O01 | H061 | 109.5° | 114.0° |
| H071 | C07 | H120 | 109.5° | 109.0° |
| H131 | C13 | H132 | 109.5° | 110.0° |
| H152 | C15 | H151 | 109.5° | 110.6° |
| H142 | C14 | H141 | 109.4° | 110.6° |
| H161 | C16 | H162 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H142 | 119.6° | 118.7° |
| C15 | C14 | C13 | H141 | 119.6° | 118.7° |
| C14 | C15 | C16 | H152 | 119.6° | 118.3° |
| C14 | C15 | C16 | H151 | 119.6° | 118.5° |
| C15 | C14 | C13 | C12 | 22.8° | 23.6° |
| C14 | C15 | C16 | C12 | 5.2° | 37.9° |
| C15 | C14 | C13 | H131 | 96.6° | 95.7° |
| C15 | C14 | C13 | H132 | 142.2° | 142.9° |
| C14 | C15 | H152 | H151 | 121.2° | 123.4° |
| C15 | C14 | H142 | H141 | 121.4° | 122.7° |
| C14 | C15 | C16 | H161 | 125.0° | 80.8° |
| C14 | C15 | C16 | H162 | 114.6° | 156.6° |
| C13 | C14 | C15 | C16 | 11.1° | 37.9° |
| C14 | C13 | C12 | H131 | 119.4° | 119.3° |
| C14 | C13 | C12 | H132 | 119.4° | 119.3° |
| C14 | C13 | C12 | C16 | 26.1° | 0.0° |
| C14 | C13 | C12 | N11 | 148.5° | 119.3° |
| C14 | C13 | C12 | H121 | 90.6° | 119.2° |
| C14 | C13 | H131 | H132 | 121.8° | 121.4° |
| C13 | C14 | C15 | H152 | 130.7° | 80.4° |
| C13 | C14 | C15 | H151 | 108.5° | 156.4° |
| C13 | C14 | H142 | H141 | 121.3° | 122.6° |
| C15 | C16 | C12 | C13 | 19.4° | 23.6° |
| C15 | C16 | C12 | H161 | 119.8° | 118.7° |
| C15 | C16 | C12 | H162 | 119.7° | 118.7° |
| C15 | C16 | C12 | N11 | 142.9° | 142.9° |
| C15 | C16 | C12 | H121 | 97.0° | 95.7° |
| C16 | C15 | H152 | H151 | 121.1° | 123.3° |
| C16 | C15 | C14 | H142 | 130.6° | 156.6° |
| C16 | C15 | C14 | H141 | 108.5° | 80.7° |
| C15 | C16 | H161 | H162 | 120.7° | 122.6° |
| C13 | C12 | C16 | N11 | 123.5° | 119.3° |
| C13 | C12 | C16 | H121 | 116.4° | 119.3° |
| C13 | C12 | N11 | H121 | 120.5° | 121.5° |
| C13 | C12 | N11 | C10 | 161.1° | 119.9° |
| C13 | C12 | N11 | N17 | 17.9° | 60.0° |
| C12 | C13 | H131 | H132 | 121.8° | 121.4° |
| C12 | C13 | C14 | H142 | 142.4° | 142.3° |
| C12 | C13 | C14 | H141 | 96.7° | 95.1° |
| C13 | C12 | C16 | H161 | 139.2° | 95.1° |
| C13 | C12 | C16 | H162 | 100.3° | 142.3° |
| C16 | C12 | N11 | H121 | 119.9° | 121.4° |
| C16 | C12 | N11 | C10 | 79.3° | 122.9° |
| C16 | C12 | N11 | N17 | 101.7° | 57.2° |
| C16 | C12 | C13 | H131 | 93.3° | 119.3° |
| C16 | C12 | C13 | H132 | 145.5° | 119.4° |
| C12 | C16 | C15 | H152 | 114.4° | 80.4° |
| C12 | C16 | C15 | H151 | 124.8° | 156.4° |
| C12 | C16 | H161 | H162 | 120.7° | 122.6° |
| C12 | N11 | C10 | N09 | 0.9° | 0.3° |
| C12 | N11 | C10 | N17 | 179.1° | 179.9° |
| C12 | N11 | C10 | C19 | 179.4° | 179.9° |
| C12 | N11 | N17 | C18 | 179.6° | 179.9° |
| N11 | C12 | C13 | H131 | 29.1° | 121.4° |
| N11 | C12 | C13 | H132 | 92.1° | 0.1° |
| N11 | C12 | C16 | H161 | 97.3° | 24.2° |
| N11 | C12 | C16 | H162 | 23.2° | 98.4° |
| O20 | C08 | N09 | C07 | 179.4° | 180.0° |
| O20 | C08 | N09 | C10 | 179.7° | 173.5° |
| O20 | C08 | C07 | C06 | 145.5° | 143.6° |
| O20 | C08 | C07 | H071 | 24.3° | 23.0° |
| O20 | C08 | C07 | H120 | 93.4° | 96.0° |
| O20 | C08 | N09 | H091 | 0.3° | 6.5° |
| C08 | N09 | C10 | H091 | 180.0° | 180.0° |
| C08 | N09 | C10 | N11 | 161.7° | 166.9° |
| C08 | N09 | C10 | C19 | 17.9° | 13.3° |
| N09 | C08 | C07 | C06 | 35.1° | 36.4° |
| N09 | C08 | C07 | H071 | 156.2° | 157.0° |
| N09 | C08 | C07 | H120 | 86.0° | 84.0° |
| C10 | N09 | C08 | C07 | 0.2° | 6.5° |
| N09 | C10 | N11 | C19 | 179.7° | 179.8° |
| N09 | C10 | N11 | N17 | 180.0° | 179.8° |
| N09 | C10 | C19 | C18 | 179.9° | 179.8° |
| N09 | C10 | C19 | C06 | 0.1° | 0.3° |
| C08 | C07 | C06 | H071 | 121.1° | 120.6° |
| C08 | C07 | C06 | H120 | 121.1° | 120.4° |
| C08 | C07 | C06 | C19 | 46.2° | 43.7° |
| C08 | C07 | C06 | C05 | 179.2° | 76.0° |
| C08 | C07 | H071 | H120 | 116.5° | 118.9° |
| C08 | C07 | C06 | H031 | 65.2° | 163.4° |
| C07 | C08 | N09 | H091 | 179.8° | 173.5° |
| C10 | N11 | N17 | C18 | 0.4° | 0.0° |
| N11 | C10 | C19 | C18 | 0.1° | 0.1° |
| N11 | C10 | C19 | C06 | 179.8° | 179.9° |
| C10 | N11 | C12 | H121 | 40.6° | 1.5° |
| N11 | C10 | N09 | H091 | 18.3° | 13.2° |
| N17 | N11 | C10 | C19 | 0.3° | 0.0° |
| N11 | N17 | C18 | C19 | 0.3° | 0.0° |
| N17 | N11 | C12 | H121 | 138.4° | 178.6° |
| N11 | N17 | C18 | H181 | 179.7° | 180.0° |
| C10 | C19 | C18 | N17 | 0.1° | 0.0° |
| C10 | C19 | C06 | C07 | 30.6° | 28.9° |
| C10 | C19 | C18 | C06 | 179.9° | 179.9° |
| C10 | C19 | C06 | C05 | 158.3° | 90.8° |
| C10 | C19 | C06 | H031 | 80.4° | 148.6° |
| C10 | C19 | C18 | H181 | 179.9° | 179.9° |
| C19 | C10 | N09 | H091 | 162.1° | 166.7° |
| N17 | C18 | C19 | H181 | 180.0° | 180.0° |
| N17 | C18 | C19 | C06 | 180.0° | 179.9° |
| C07 | C06 | C19 | C18 | 149.4° | 151.0° |
| C07 | C06 | C19 | C05 | 127.7° | 119.7° |
| C07 | C06 | C19 | H031 | 110.9° | 119.7° |
| C07 | C06 | C05 | H031 | 115.5° | 120.5° |
| C07 | C06 | C05 | C04 | 118.8° | 119.9° |
| C07 | C06 | C05 | C21 | 61.1° | 60.3° |
| C06 | C07 | H071 | H120 | 116.4° | 119.1° |
| C18 | C19 | C06 | C05 | 21.7° | 89.3° |
| C18 | C19 | C06 | H031 | 99.7° | 31.3° |
| C19 | C06 | C05 | H031 | 121.6° | 120.5° |
| C19 | C06 | C05 | C04 | 118.3° | 121.1° |
| C19 | C06 | C05 | C21 | 61.9° | 58.7° |
| C19 | C06 | C07 | H071 | 167.3° | 164.3° |
| C19 | C06 | C07 | H120 | 75.0° | 76.7° |
| C06 | C19 | C18 | H181 | 0.0° | 0.1° |
| C06 | C05 | C04 | C21 | 179.8° | 179.8° |
| C06 | C05 | C04 | C03 | 179.7° | 180.0° |
| C06 | C05 | C21 | C22 | 179.7° | 180.0° |
| C06 | C05 | C04 | H25 | 0.3° | 0.1° |
| C05 | C06 | C07 | H071 | 59.7° | 44.5° |
| C05 | C06 | C07 | H120 | 58.0° | 163.5° |
| C06 | C05 | C21 | H211 | 0.3° | 0.0° |
| C05 | C04 | C03 | H25 | 180.0° | 179.9° |
| C04 | C05 | C21 | C22 | 0.4° | 0.2° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C05 | C04 | C03 | H011 | 179.8° | 179.9° |
| C04 | C05 | C21 | H211 | 179.6° | 179.8° |
| C04 | C05 | C06 | H031 | 3.3° | 0.6° |
| C21 | C05 | C04 | C03 | 0.5° | 0.2° |
| C05 | C21 | C22 | H211 | 180.0° | 180.0° |
| C05 | C21 | C22 | C02 | 0.2° | 0.0° |
| C21 | C05 | C04 | H25 | 179.5° | 179.7° |
| C05 | C21 | C22 | H221 | 179.8° | 180.0° |
| C21 | C05 | C06 | H031 | 176.5° | 179.2° |
| C04 | C03 | C02 | H011 | 180.0° | 180.0° |
| C04 | C03 | C02 | C22 | 0.0° | 0.3° |
| C04 | C03 | C02 | O01 | 180.0° | 180.0° |
| C21 | C22 | C02 | C03 | 0.1° | 0.3° |
| C21 | C22 | C02 | H221 | 180.0° | 180.0° |
| C21 | C22 | C02 | O01 | 180.0° | 180.0° |
| C03 | C02 | C22 | O01 | 179.9° | 179.7° |
| C02 | C03 | C04 | H25 | 179.8° | 179.9° |
| C03 | C02 | C22 | H221 | 179.9° | 179.7° |
| C03 | C02 | O01 | H061 | 180.0° | 90.0° |
| C22 | C02 | C03 | H011 | 179.9° | 179.7° |
| C02 | C22 | C21 | H211 | 179.8° | 180.0° |
| C22 | C02 | O01 | H061 | 0.1° | 90.3° |
| O01 | C02 | C03 | H011 | 0.0° | 0.0° |
| O01 | C02 | C22 | H221 | 0.0° | 0.0° |
| H011 | C03 | C04 | H25 | 0.2° | 0.0° |
| H071 | C07 | C06 | H031 | 55.9° | 76.0° |
| H120 | C07 | C06 | H031 | 173.6° | 43.0° |
| H121 | C12 | C13 | H131 | 150.0° | 0.1° |
| H121 | C12 | C13 | H132 | 28.8° | 121.4° |
| H121 | C12 | C16 | H161 | 22.8° | 145.6° |
| H121 | C12 | C16 | H162 | 143.3° | 23.0° |
| H131 | C13 | C14 | H142 | 23.0° | 22.9° |
| H131 | C13 | C14 | H141 | 143.9° | 145.6° |
| H132 | C13 | C14 | H142 | 98.2° | 98.4° |
| H132 | C13 | C14 | H141 | 22.6° | 24.3° |
| H152 | C15 | C14 | H142 | 109.8° | 38.3° |
| H152 | C15 | C14 | H141 | 11.1° | 161.0° |
| H152 | C15 | C16 | H161 | 5.4° | 160.9° |
| H152 | C15 | C16 | H162 | 125.8° | 38.3° |
| H151 | C15 | C14 | H142 | 11.0° | 84.9° |
| H151 | C15 | C14 | H141 | 131.9° | 37.7° |
| H151 | C15 | C16 | H161 | 115.4° | 37.8° |
| H151 | C15 | C16 | H162 | 5.1° | 84.9° |
| H211 | C21 | C22 | H221 | 0.2° | 0.0° |
