A1DBG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.58Å | |
| C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| O04 | C03 | sing | 1.36Å | 1.39Å | |
| C05 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| N07 | C06 | sing | 1.47Å | 1.47Å | |
| C08 | N07 | doub | 1.29Å | 1.29Å | |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| N11 | C10 | trip | 1.14Å | 1.14Å | |
| C10 | C09 | sing | 1.47Å | 1.53Å | |
| C12 | C09 | sing | 1.54Å | 1.54Å | |
| C13 | C12 | sing | 1.51Å | 1.54Å | |
| O15 | C14 | sing | 1.35Å | 1.26Å | |
| O16 | C14 | doub | 1.22Å | 1.25Å | |
| C14 | C13 | sing | 1.47Å | 1.50Å | |
| C17 | C13 | doub | 1.34Å | 1.52Å | |
| C06 | C05 | sing | 1.51Å | 1.55Å | |
| C18 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
| O20 | C19 | sing | 1.43Å | 1.39Å | |
| P21 | O20 | sing | 1.61Å | 1.66Å | |
| O22 | P21 | doub | 1.48Å | 1.47Å | |
| O23 | P21 | sing | 1.61Å | 1.64Å | |
| O24 | P21 | sing | 1.61Å | 1.47Å | |
| C19 | C18 | sing | 1.51Å | 1.55Å | |
| C25 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| N26 | C25 | doub | 1.32Å | 1.35Å | Aromatic |
| C02 | N26 | sing | 1.32Å | 1.33Å | Aromatic |
| C08 | C17 | sing | 1.47Å | 1.51Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| O04 | H1 | sing | 0.97Å | 0.95Å | |
| O15 | H2 | sing | 0.97Å | 0.95Å | |
| O23 | H3 | sing | 0.97Å | 0.95Å | |
| O24 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 119.7° | 119.6° |
| C01 | C02 | N26 | 120.2° | 119.7° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C03 | O04 | 120.3° | 120.5° |
| C02 | C03 | C05 | 120.5° | 119.0° |
| C03 | C02 | N26 | 120.1° | 120.7° |
| O04 | C03 | C05 | 119.2° | 120.5° |
| C03 | O04 | H1 | 109.5° | 114.0° |
| C03 | C05 | C06 | 118.0° | 120.8° |
| C03 | C05 | C18 | 118.1° | 118.4° |
| C06 | N07 | C08 | 117.3° | 120.0° |
| N07 | C06 | C05 | 115.6° | 109.5° |
| N07 | C06 | H061 | 107.9° | 109.4° |
| N07 | C06 | H062 | 107.9° | 109.5° |
| N07 | C08 | C09 | 129.3° | 126.2° |
| N07 | C08 | C17 | 126.9° | 126.3° |
| C08 | C09 | C10 | 109.7° | 110.4° |
| C08 | C09 | C12 | 103.2° | 104.4° |
| C09 | C08 | C17 | 103.7° | 107.5° |
| C08 | C09 | H091 | 111.2° | 110.6° |
| N11 | C10 | C09 | 179.4° | 179.9° |
| C10 | C09 | C12 | 110.3° | 110.4° |
| C10 | C09 | H091 | 111.2° | 110.5° |
| C09 | C12 | C13 | 104.3° | 105.8° |
| C09 | C12 | H121 | 110.8° | 110.2° |
| C09 | C12 | H122 | 110.8° | 110.2° |
| C12 | C09 | H091 | 111.0° | 110.4° |
| C12 | C13 | C14 | 128.2° | 124.8° |
| C12 | C13 | C17 | 108.0° | 110.4° |
| C13 | C12 | H121 | 110.8° | 110.2° |
| C13 | C12 | H122 | 110.8° | 110.3° |
| O15 | C14 | O16 | 120.5° | 120.0° |
| O15 | C14 | C13 | 118.2° | 120.0° |
| C14 | O15 | H2 | 109.5° | 117.0° |
| O16 | C14 | C13 | 121.3° | 120.0° |
| C14 | C13 | C17 | 123.8° | 124.8° |
| C13 | C17 | C08 | 102.6° | 111.9° |
| C13 | C17 | H171 | 128.7° | 124.0° |
| C06 | C05 | C18 | 123.8° | 120.8° |
| C05 | C06 | H061 | 107.9° | 109.4° |
| C05 | C06 | H062 | 107.9° | 109.5° |
| C05 | C18 | C19 | 121.4° | 120.4° |
| C05 | C18 | C25 | 118.2° | 119.2° |
| C19 | O20 | P21 | 117.5° | 123.0° |
| O20 | C19 | C18 | 110.3° | 109.5° |
| O20 | C19 | H191 | 109.3° | 109.5° |
| O20 | C19 | H192 | 109.3° | 109.4° |
| O20 | P21 | O22 | 112.5° | 109.4° |
| O20 | P21 | O23 | 110.1° | 109.5° |
| O20 | P21 | O24 | 108.2° | 109.5° |
| O22 | P21 | O23 | 109.3° | 109.5° |
| O22 | P21 | O24 | 104.5° | 109.5° |
| O23 | P21 | O24 | 112.3° | 109.5° |
| P21 | O23 | H3 | 109.5° | 114.0° |
| P21 | O24 | H4 | 109.5° | 114.0° |
| C19 | C18 | C25 | 120.4° | 120.4° |
| C18 | C19 | H191 | 109.3° | 109.5° |
| C18 | C19 | H192 | 109.3° | 109.5° |
| C18 | C25 | N26 | 122.1° | 120.9° |
| C18 | C25 | H251 | 119.0° | 119.6° |
| C25 | N26 | C02 | 121.1° | 121.8° |
| N26 | C25 | H251 | 119.0° | 119.5° |
| C08 | C17 | H171 | 128.7° | 124.0° |
| H121 | C12 | H122 | 109.4° | 110.2° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N26 | 179.6° | 179.8° |
| C01 | C02 | C03 | O04 | 0.3° | 0.0° |
| C01 | C02 | C03 | C05 | 179.6° | 180.0° |
| C01 | C02 | N26 | C25 | 179.8° | 179.7° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C03 | O04 | C05 | 179.3° | 180.0° |
| C02 | C03 | C05 | C06 | 178.4° | 180.0° |
| C02 | C03 | C05 | C18 | 0.9° | 0.0° |
| C03 | C02 | N26 | C25 | 0.6° | 0.5° |
| C03 | C02 | C01 | H011 | 179.6° | 89.8° |
| C03 | C02 | C01 | H012 | 59.6° | 30.3° |
| C03 | C02 | C01 | H013 | 60.4° | 150.3° |
| C02 | C03 | O04 | H1 | 180.0° | 90.0° |
| O04 | C03 | C05 | C06 | 2.3° | 0.1° |
| O04 | C03 | C05 | C18 | 179.8° | 180.0° |
| O04 | C03 | C02 | N26 | 180.0° | 179.8° |
| C03 | C05 | C06 | N07 | 116.4° | 87.3° |
| C03 | C05 | C06 | C18 | 177.3° | 179.9° |
| C03 | C05 | C18 | C19 | 179.0° | 180.0° |
| C03 | C05 | C18 | C25 | 0.9° | 0.0° |
| C05 | C03 | C02 | N26 | 0.7° | 0.3° |
| C03 | C05 | C06 | H061 | 122.7° | 152.8° |
| C03 | C05 | C06 | H062 | 4.5° | 32.8° |
| C05 | C03 | O04 | H1 | 0.7° | 90.0° |
| C06 | N07 | C08 | C09 | 0.2° | 6.1° |
| N07 | C06 | C05 | H061 | 120.9° | 119.9° |
| N07 | C06 | C05 | H062 | 120.9° | 120.1° |
| N07 | C06 | C05 | C18 | 66.3° | 92.7° |
| C06 | N07 | C08 | C17 | 178.5° | 173.8° |
| N07 | C06 | H061 | H062 | 117.2° | 120.0° |
| N07 | C08 | C09 | C17 | 178.6° | 180.0° |
| N07 | C08 | C09 | C10 | 106.0° | 61.3° |
| N07 | C08 | C09 | C12 | 136.5° | 180.0° |
| N07 | C08 | C17 | C13 | 138.5° | 180.0° |
| C08 | N07 | C06 | C05 | 147.6° | 117.5° |
| C08 | N07 | C06 | H061 | 91.5° | 122.5° |
| C08 | N07 | C06 | H062 | 26.7° | 2.5° |
| N07 | C08 | C09 | H091 | 17.4° | 61.2° |
| N07 | C08 | C17 | H171 | 41.5° | 0.0° |
| C08 | C09 | C10 | N11 | 45.5° | 104.8° |
| C08 | C09 | C10 | C12 | 113.0° | 114.9° |
| C08 | C09 | C10 | H091 | 123.4° | 122.7° |
| C08 | C09 | C12 | H091 | 119.2° | 118.9° |
| C08 | C09 | C12 | C13 | 26.6° | 0.0° |
| C09 | C08 | C17 | C13 | 40.2° | 0.0° |
| C08 | C09 | C12 | H121 | 145.8° | 119.0° |
| C08 | C09 | C12 | H122 | 92.6° | 119.2° |
| C09 | C08 | C17 | H171 | 139.9° | 180.0° |
| N11 | C10 | C09 | C12 | 67.6° | 140.2° |
| N11 | C10 | C09 | H091 | 168.8° | 17.8° |
| C10 | C09 | C12 | H091 | 123.7° | 122.4° |
| C10 | C09 | C12 | C13 | 90.5° | 118.7° |
| C10 | C09 | C08 | C17 | 75.5° | 118.7° |
| C10 | C09 | C12 | H121 | 28.7° | 0.4° |
| C10 | C09 | C12 | H122 | 150.3° | 122.1° |
| C09 | C12 | C13 | H121 | 119.2° | 119.1° |
| C09 | C12 | C13 | H122 | 119.2° | 119.1° |
| C09 | C12 | C13 | C14 | 178.5° | 179.9° |
| C09 | C12 | C13 | C17 | 2.1° | 0.0° |
| C12 | C09 | C08 | C17 | 42.1° | 0.0° |
| C09 | C12 | H121 | H122 | 122.4° | 121.8° |
| C12 | C13 | C14 | O15 | 154.8° | 0.0° |
| C12 | C13 | C14 | O16 | 25.4° | 180.0° |
| C12 | C13 | C14 | C17 | 179.3° | 179.9° |
| C12 | C13 | C17 | C08 | 23.4° | 0.0° |
| C13 | C12 | H121 | H122 | 122.4° | 121.9° |
| C13 | C12 | C09 | H091 | 145.8° | 118.9° |
| C12 | C13 | C17 | H171 | 156.6° | 180.0° |
| O15 | C14 | O16 | C13 | 179.8° | 180.0° |
| O15 | C14 | C13 | C17 | 26.0° | 179.9° |
| O16 | C14 | C13 | C17 | 153.9° | 0.1° |
| O16 | C14 | O15 | H2 | 0.0° | 0.1° |
| C14 | C13 | C17 | C08 | 156.0° | 179.9° |
| C14 | C13 | C12 | H121 | 59.3° | 61.0° |
| C14 | C13 | C12 | H122 | 62.3° | 60.8° |
| C14 | C13 | C17 | H171 | 24.0° | 0.1° |
| C13 | C14 | O15 | H2 | 179.9° | 180.0° |
| C13 | C17 | C08 | H171 | 180.0° | 180.0° |
| C17 | C13 | C12 | H121 | 121.3° | 119.1° |
| C17 | C13 | C12 | H122 | 117.0° | 119.1° |
| C06 | C05 | C18 | C19 | 3.7° | 0.0° |
| C06 | C05 | C18 | C25 | 178.2° | 180.0° |
| C05 | C06 | H061 | H062 | 117.2° | 120.0° |
| C05 | C18 | C19 | O20 | 63.7° | 174.8° |
| C05 | C18 | C19 | C25 | 178.1° | 180.0° |
| C05 | C18 | C25 | N26 | 0.8° | 0.3° |
| C18 | C05 | C06 | H061 | 54.6° | 27.3° |
| C18 | C05 | C06 | H062 | 172.8° | 147.3° |
| C05 | C18 | C19 | H191 | 56.4° | 65.2° |
| C05 | C18 | C19 | H192 | 176.1° | 54.8° |
| C05 | C18 | C25 | H251 | 179.2° | 180.0° |
| C19 | O20 | P21 | O22 | 75.3° | 55.0° |
| C19 | O20 | P21 | O23 | 46.9° | 65.0° |
| C19 | O20 | P21 | O24 | 169.9° | 175.0° |
| O20 | C19 | C18 | H191 | 120.1° | 120.0° |
| O20 | C19 | C18 | H192 | 120.1° | 120.0° |
| O20 | C19 | C18 | C25 | 118.2° | 5.1° |
| O20 | C19 | H191 | H192 | 119.6° | 120.0° |
| O20 | P21 | O22 | O23 | 122.6° | 120.0° |
| O20 | P21 | O22 | O24 | 117.1° | 120.0° |
| O20 | P21 | O23 | O24 | 120.6° | 120.0° |
| P21 | O20 | C19 | C18 | 162.5° | 175.0° |
| P21 | O20 | C19 | H191 | 42.4° | 65.0° |
| P21 | O20 | C19 | H192 | 77.4° | 55.0° |
| O20 | P21 | O23 | H3 | 124.1° | 60.0° |
| O20 | P21 | O24 | H4 | 120.0° | 180.0° |
| O22 | P21 | O23 | O24 | 115.4° | 120.0° |
| O22 | P21 | O23 | H3 | 0.0° | 180.0° |
| O22 | P21 | O24 | H4 | 0.0° | 60.0° |
| O23 | P21 | O24 | H4 | 118.3° | 60.0° |
| O24 | P21 | O23 | H3 | 115.4° | 59.9° |
| C19 | C18 | C25 | N26 | 178.9° | 179.7° |
| C18 | C19 | H191 | H192 | 119.6° | 120.0° |
| C19 | C18 | C25 | H251 | 1.1° | 0.1° |
| C18 | C25 | N26 | H251 | 180.0° | 179.8° |
| C18 | C25 | N26 | C02 | 0.6° | 0.5° |
| C25 | C18 | C19 | H191 | 121.6° | 114.8° |
| C25 | C18 | C19 | H192 | 1.9° | 125.1° |
| N26 | C02 | C01 | H011 | 0.0° | 90.0° |
| N26 | C02 | C01 | H012 | 120.0° | 150.0° |
| N26 | C02 | C01 | H013 | 120.0° | 30.0° |
| C02 | N26 | C25 | H251 | 179.4° | 179.7° |
| C17 | C08 | C09 | H091 | 161.2° | 118.7° |
| H121 | C12 | C09 | H091 | 95.0° | 122.1° |
| H122 | C12 | C09 | H091 | 26.6° | 0.3° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
