A1DBA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.55Å | |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| O04 | C03 | sing | 1.36Å | 1.40Å | |
| C05 | C03 | sing | 1.39Å | 1.42Å | Aromatic |
| N07 | C06 | sing | 1.47Å | 1.44Å | |
| C08 | N07 | sing | 1.40Å | 1.45Å | |
| C09 | C08 | doub | 1.36Å | 1.51Å | |
| C11 | C10 | doub | 1.34Å | 1.33Å | |
| C10 | C09 | sing | 1.42Å | 1.55Å | |
| C12 | C09 | sing | 1.51Å | 1.54Å | |
| C13 | C12 | sing | 1.51Å | 1.54Å | |
| O15 | C14 | sing | 1.35Å | 1.26Å | |
| O16 | C14 | doub | 1.22Å | 1.26Å | |
| C14 | C13 | sing | 1.42Å | 1.52Å | |
| C17 | C13 | doub | 1.36Å | 1.52Å | |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| C18 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| O20 | C19 | sing | 1.43Å | 1.42Å | |
| P21 | O20 | sing | 1.61Å | 1.65Å | |
| O22 | P21 | sing | 1.61Å | 1.49Å | |
| O23 | P21 | sing | 1.61Å | 1.62Å | |
| O24 | P21 | doub | 1.48Å | 1.46Å | |
| C19 | C18 | sing | 1.51Å | 1.55Å | |
| C25 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| N26 | C25 | doub | 1.32Å | 1.34Å | Aromatic |
| C02 | N26 | sing | 1.32Å | 1.34Å | Aromatic |
| C08 | C17 | sing | 1.41Å | 1.51Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| O04 | H1 | sing | 0.97Å | 0.95Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | 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 | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| O15 | H2 | sing | 0.97Å | 0.95Å | |
| O23 | H3 | sing | 0.97Å | 0.95Å | |
| O22 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 120.2° | 119.7° |
| C01 | C02 | N26 | 119.6° | 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 | 119.1° | 120.4° |
| C02 | C03 | C05 | 118.4° | 119.1° |
| C03 | C02 | N26 | 120.2° | 120.6° |
| O04 | C03 | C05 | 122.5° | 120.5° |
| C03 | O04 | H1 | 109.5° | 114.0° |
| C03 | C05 | C06 | 124.0° | 120.8° |
| C03 | C05 | C18 | 119.5° | 118.4° |
| C06 | N07 | C08 | 110.3° | 120.0° |
| N07 | C06 | C05 | 105.2° | 109.5° |
| N07 | C06 | H061 | 110.5° | 109.4° |
| N07 | C06 | H062 | 110.5° | 109.4° |
| C06 | N07 | H071 | 109.2° | 120.0° |
| N07 | C08 | C09 | 118.4° | 124.4° |
| N07 | C08 | C17 | 127.0° | 124.4° |
| C08 | N07 | H071 | 109.3° | 119.9° |
| C08 | C09 | C10 | 119.1° | 126.8° |
| C08 | C09 | C12 | 104.7° | 106.5° |
| C09 | C08 | C17 | 111.0° | 111.2° |
| C11 | C10 | C09 | 112.1° | 120.0° |
| C11 | C10 | H101 | 123.9° | 120.0° |
| C10 | C11 | H111 | 120.0° | 120.0° |
| C10 | C11 | H112 | 120.0° | 120.0° |
| C10 | C09 | C12 | 127.3° | 126.7° |
| C09 | C10 | H101 | 123.9° | 120.0° |
| C09 | C12 | C13 | 106.1° | 104.4° |
| C09 | C12 | H121 | 110.3° | 110.5° |
| C09 | C12 | H122 | 110.3° | 110.4° |
| C12 | C13 | C14 | 125.0° | 126.7° |
| C12 | C13 | C17 | 108.5° | 106.7° |
| C13 | C12 | H121 | 110.3° | 110.5° |
| C13 | C12 | H122 | 110.3° | 110.5° |
| O15 | C14 | O16 | 122.7° | 120.0° |
| O15 | C14 | C13 | 118.6° | 120.0° |
| C14 | O15 | H2 | 109.5° | 114.0° |
| O16 | C14 | C13 | 118.7° | 120.0° |
| C14 | C13 | C17 | 123.9° | 126.6° |
| C13 | C17 | C08 | 105.3° | 111.3° |
| C13 | C17 | H171 | 127.4° | 124.3° |
| C06 | C05 | C18 | 116.5° | 120.8° |
| C05 | C06 | H061 | 110.6° | 109.5° |
| C05 | C06 | H062 | 110.5° | 109.5° |
| C05 | C18 | C19 | 118.3° | 120.4° |
| C05 | C18 | C25 | 118.5° | 119.2° |
| C19 | O20 | P21 | 116.8° | 123.0° |
| O20 | C19 | C18 | 105.4° | 109.5° |
| O20 | C19 | H191 | 110.5° | 109.5° |
| O20 | C19 | H192 | 110.5° | 109.5° |
| O20 | P21 | O22 | 106.8° | 109.5° |
| O20 | P21 | O23 | 107.1° | 109.5° |
| O20 | P21 | O24 | 110.8° | 109.5° |
| O22 | P21 | O23 | 113.4° | 109.5° |
| O22 | P21 | O24 | 105.2° | 109.5° |
| P21 | O22 | H4 | 109.5° | 114.0° |
| O23 | P21 | O24 | 113.4° | 109.5° |
| P21 | O23 | H3 | 109.5° | 114.0° |
| C19 | C18 | C25 | 123.1° | 120.4° |
| C18 | C19 | H191 | 110.5° | 109.4° |
| C18 | C19 | H192 | 110.5° | 109.5° |
| C18 | C25 | N26 | 121.0° | 120.9° |
| C18 | C25 | H251 | 119.5° | 119.6° |
| C25 | N26 | C02 | 122.3° | 121.8° |
| N26 | C25 | H251 | 119.5° | 119.6° |
| C08 | C17 | H171 | 127.4° | 124.4° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H111 | C11 | H112 | 120.0° | 120.0° |
| H121 | C12 | H122 | 109.5° | 110.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N26 | 179.8° | 179.8° |
| C01 | C02 | C03 | O04 | 0.4° | 0.1° |
| C01 | C02 | C03 | C05 | 179.4° | 180.0° |
| C01 | C02 | N26 | C25 | 180.0° | 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 | 178.9° | 179.9° |
| C02 | C03 | C05 | C06 | 179.1° | 180.0° |
| C02 | C03 | C05 | C18 | 0.4° | 0.0° |
| C03 | C02 | N26 | C25 | 0.2° | 0.5° |
| C02 | C03 | O04 | H1 | 180.0° | 90.1° |
| C03 | C02 | C01 | H011 | 179.8° | 90.2° |
| C03 | C02 | C01 | H012 | 60.2° | 29.8° |
| C03 | C02 | C01 | H013 | 59.8° | 149.8° |
| O04 | C03 | C05 | C06 | 0.2° | 0.1° |
| O04 | C03 | C05 | C18 | 179.3° | 180.0° |
| O04 | C03 | C02 | N26 | 179.4° | 179.7° |
| C03 | C05 | C06 | N07 | 31.5° | 90.0° |
| C03 | C05 | C06 | C18 | 179.4° | 180.0° |
| C03 | C05 | C18 | C19 | 179.4° | 179.9° |
| C03 | C05 | C18 | C25 | 0.3° | 0.0° |
| C05 | C03 | C02 | N26 | 0.4° | 0.2° |
| C03 | C05 | C06 | H061 | 87.8° | 150.0° |
| C03 | C05 | C06 | H062 | 150.8° | 30.0° |
| C05 | C03 | O04 | H1 | 1.1° | 90.0° |
| C06 | N07 | C08 | H071 | 120.1° | 180.0° |
| C06 | N07 | C08 | C09 | 170.7° | 179.7° |
| N07 | C06 | C05 | H061 | 119.3° | 120.0° |
| N07 | C06 | C05 | H062 | 119.3° | 119.9° |
| N07 | C06 | C05 | C18 | 149.0° | 90.0° |
| C06 | N07 | C08 | C17 | 14.4° | 0.1° |
| N07 | C06 | H061 | H062 | 122.0° | 119.9° |
| N07 | C08 | C09 | C17 | 159.8° | 179.7° |
| N07 | C08 | C09 | C10 | 7.8° | 0.0° |
| N07 | C08 | C09 | C12 | 141.8° | 180.0° |
| N07 | C08 | C17 | C13 | 150.5° | 179.8° |
| C08 | N07 | C06 | C05 | 171.8° | 180.0° |
| C08 | N07 | C06 | H061 | 52.5° | 60.0° |
| C08 | N07 | C06 | H062 | 68.9° | 60.0° |
| N07 | C08 | C17 | H171 | 29.5° | 0.1° |
| C08 | C09 | C10 | C11 | 151.7° | 180.0° |
| C08 | C09 | C10 | C12 | 142.0° | 180.0° |
| C08 | C09 | C12 | C13 | 21.4° | 0.0° |
| C09 | C08 | C17 | C13 | 7.2° | 0.5° |
| C08 | C09 | C10 | H101 | 28.2° | 0.0° |
| C08 | C09 | C12 | H121 | 98.1° | 118.7° |
| C08 | C09 | C12 | H122 | 140.8° | 118.8° |
| C09 | C08 | C17 | H171 | 172.8° | 179.8° |
| C09 | C08 | N07 | H071 | 50.6° | 0.3° |
| C11 | C10 | C09 | H101 | 180.0° | 179.9° |
| C11 | C10 | C09 | C12 | 9.8° | 0.0° |
| C10 | C11 | H111 | H112 | 180.0° | 180.0° |
| C10 | C09 | C12 | C13 | 167.6° | 180.0° |
| C10 | C09 | C08 | C17 | 167.6° | 179.7° |
| C09 | C10 | C11 | H111 | 180.0° | 180.0° |
| C09 | C10 | C11 | H112 | 0.0° | 0.0° |
| C10 | C09 | C12 | H121 | 48.1° | 61.3° |
| C10 | C09 | C12 | H122 | 73.0° | 61.2° |
| C09 | C12 | C13 | H121 | 119.5° | 118.7° |
| C09 | C12 | C13 | H122 | 119.4° | 118.7° |
| C09 | C12 | C13 | C14 | 144.3° | 180.0° |
| C09 | C12 | C13 | C17 | 17.8° | 0.3° |
| C12 | C09 | C08 | C17 | 18.1° | 0.3° |
| C12 | C09 | C10 | H101 | 170.2° | 180.0° |
| C09 | C12 | H121 | H122 | 121.6° | 122.4° |
| C12 | C13 | C14 | O15 | 146.7° | 0.1° |
| C12 | C13 | C14 | O16 | 33.4° | 180.0° |
| C12 | C13 | C14 | C17 | 159.5° | 179.6° |
| C12 | C13 | C17 | C08 | 6.7° | 0.5° |
| C13 | C12 | H121 | H122 | 121.6° | 122.6° |
| C12 | C13 | C17 | H171 | 173.2° | 179.8° |
| O15 | C14 | O16 | C13 | 179.8° | 179.9° |
| O15 | C14 | C13 | C17 | 12.7° | 179.7° |
| O16 | C14 | C13 | C17 | 167.1° | 0.4° |
| O16 | C14 | O15 | H2 | 0.0° | 0.1° |
| C14 | C13 | C17 | C08 | 155.6° | 179.8° |
| C14 | C13 | C12 | H121 | 96.2° | 61.3° |
| C14 | C13 | C12 | H122 | 24.9° | 61.2° |
| C14 | C13 | C17 | H171 | 24.4° | 0.1° |
| C13 | C14 | O15 | H2 | 179.8° | 180.0° |
| C13 | C17 | C08 | H171 | 180.0° | 179.7° |
| C17 | C13 | C12 | H121 | 101.7° | 119.0° |
| C17 | C13 | C12 | H122 | 137.2° | 118.4° |
| C06 | C05 | C18 | C19 | 1.2° | 0.1° |
| C06 | C05 | C18 | C25 | 179.8° | 180.0° |
| C05 | C06 | H061 | H062 | 122.0° | 120.1° |
| C05 | C06 | N07 | H071 | 51.7° | 0.0° |
| C05 | C18 | C19 | O20 | 77.4° | 180.0° |
| C05 | C18 | C19 | C25 | 179.0° | 179.9° |
| C05 | C18 | C25 | N26 | 1.0° | 0.3° |
| C18 | C05 | C06 | H061 | 91.6° | 30.0° |
| C18 | C05 | C06 | H062 | 29.7° | 150.1° |
| C05 | C18 | C19 | H191 | 42.0° | 60.0° |
| C05 | C18 | C19 | H192 | 163.3° | 60.0° |
| C05 | C18 | C25 | H251 | 179.0° | 180.0° |
| C19 | O20 | P21 | O22 | 43.8° | 175.0° |
| C19 | O20 | P21 | O23 | 165.6° | 65.0° |
| C19 | O20 | P21 | O24 | 70.3° | 55.0° |
| O20 | C19 | C18 | H191 | 119.4° | 120.0° |
| O20 | C19 | C18 | H192 | 119.3° | 120.0° |
| O20 | C19 | C18 | C25 | 101.6° | 0.1° |
| O20 | C19 | H191 | H192 | 121.9° | 120.0° |
| O20 | P21 | O22 | O23 | 117.7° | 120.0° |
| O20 | P21 | O22 | O24 | 117.8° | 120.0° |
| O20 | P21 | O23 | O24 | 122.6° | 120.0° |
| P21 | O20 | C19 | C18 | 159.7° | 179.9° |
| P21 | O20 | C19 | H191 | 40.3° | 60.0° |
| P21 | O20 | C19 | H192 | 80.9° | 60.0° |
| O20 | P21 | O23 | H3 | 122.6° | 60.0° |
| O20 | P21 | O22 | H4 | 117.8° | 180.0° |
| O22 | P21 | O23 | O24 | 119.8° | 120.0° |
| O22 | P21 | O23 | H3 | 119.8° | 60.0° |
| O23 | P21 | O22 | H4 | 124.4° | 60.0° |
| O24 | P21 | O23 | H3 | 0.0° | 180.0° |
| O24 | P21 | O22 | H4 | 0.0° | 60.0° |
| C19 | C18 | C25 | N26 | 180.0° | 179.8° |
| C18 | C19 | H191 | H192 | 121.9° | 120.0° |
| C19 | C18 | C25 | H251 | 0.0° | 0.1° |
| C18 | C25 | N26 | H251 | 180.0° | 179.8° |
| C18 | C25 | N26 | C02 | 1.0° | 0.5° |
| C25 | C18 | C19 | H191 | 139.0° | 120.0° |
| C25 | C18 | C19 | H192 | 17.8° | 120.0° |
| N26 | C02 | C01 | H011 | 0.0° | 90.0° |
| N26 | C02 | C01 | H012 | 120.0° | 150.0° |
| N26 | C02 | C01 | H013 | 120.0° | 30.1° |
| C02 | N26 | C25 | H251 | 179.0° | 179.7° |
| C17 | C08 | N07 | H071 | 105.7° | 179.9° |
| H061 | C06 | N07 | H071 | 67.7° | 120.0° |
| H062 | C06 | N07 | H071 | 171.0° | 120.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H101 | C10 | C11 | H111 | 0.0° | 0.1° |
| H101 | C10 | C11 | H112 | 179.9° | 179.9° |
