A1D49
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C14 | doub | 1.22Å | 1.15Å | |
| N13 | C14 | sing | 1.34Å | 1.45Å | |
| N13 | C12 | sing | 1.47Å | 1.42Å | |
| C14 | N16 | sing | 1.34Å | 1.45Å | |
| C12 | C11 | sing | 1.54Å | 1.49Å | |
| N16 | C11 | sing | 1.47Å | 1.44Å | |
| N16 | C17 | sing | 1.40Å | 1.46Å | |
| C11 | C08 | sing | 1.51Å | 1.54Å | |
| C17 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.37Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.43Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.43Å | Aromatic |
| C24 | C20 | sing | 1.41Å | 1.34Å | Aromatic |
| C24 | N23 | sing | 1.38Å | 1.36Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.35Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | N21 | sing | 1.36Å | 1.38Å | Aromatic |
| N23 | C22 | sing | 1.36Å | 1.30Å | Aromatic |
| N21 | C22 | doub | 1.30Å | 1.30Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.35Å | Aromatic |
| C10 | C05 | doub | 1.39Å | 1.35Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.34Å | Aromatic |
| C05 | O04 | sing | 1.36Å | 1.37Å | |
| O04 | C03 | sing | 1.43Å | 1.39Å | |
| C03 | C02 | sing | 1.53Å | 1.49Å | |
| C02 | C01 | sing | 1.53Å | 1.50Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| N23 | H231 | sing | 0.97Å | 1.00Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C14 | N13 | 122.7° | 123.0° |
| O15 | C14 | N16 | 124.4° | 123.0° |
| C14 | N13 | C12 | 105.9° | 109.2° |
| N13 | C14 | N16 | 112.9° | 114.0° |
| C14 | N13 | H131 | 127.0° | 125.5° |
| N13 | C12 | C11 | 107.5° | 103.9° |
| N13 | C12 | H121 | 110.0° | 110.5° |
| N13 | C12 | H122 | 110.0° | 110.7° |
| C12 | N13 | H131 | 127.0° | 125.4° |
| C14 | N16 | C11 | 103.3° | 109.0° |
| C14 | N16 | C17 | 125.9° | 125.4° |
| C12 | C11 | N16 | 110.0° | 104.0° |
| C12 | C11 | C08 | 111.4° | 110.6° |
| C12 | C11 | H111 | 106.3° | 110.6° |
| C11 | C12 | H121 | 109.9° | 110.5° |
| C11 | C12 | H122 | 110.0° | 110.6° |
| C11 | N16 | C17 | 129.9° | 125.6° |
| N16 | C11 | C08 | 115.7° | 110.5° |
| N16 | C11 | H111 | 106.9° | 110.6° |
| N16 | C17 | C18 | 128.4° | 119.8° |
| N16 | C17 | C25 | 115.1° | 119.9° |
| C11 | C08 | C09 | 122.0° | 120.0° |
| C11 | C08 | C07 | 118.9° | 119.9° |
| C08 | C11 | H111 | 105.8° | 110.4° |
| C18 | C17 | C25 | 116.5° | 120.3° |
| C17 | C18 | C19 | 120.3° | 120.6° |
| C17 | C18 | H181 | 119.9° | 119.7° |
| C17 | C25 | C24 | 124.6° | 119.7° |
| C17 | C25 | H251 | 117.7° | 120.2° |
| C18 | C19 | C20 | 122.1° | 120.0° |
| C19 | C18 | H181 | 119.8° | 119.7° |
| C18 | C19 | H191 | 119.0° | 120.0° |
| C25 | C24 | C20 | 117.9° | 119.9° |
| C25 | C24 | N23 | 135.5° | 134.1° |
| C24 | C25 | H251 | 117.7° | 120.2° |
| C19 | C20 | C24 | 118.8° | 119.6° |
| C19 | C20 | N21 | 134.8° | 133.5° |
| C20 | C19 | H191 | 119.0° | 120.0° |
| C20 | C24 | N23 | 106.6° | 106.0° |
| C24 | C20 | N21 | 106.5° | 106.9° |
| C24 | N23 | C22 | 109.4° | 107.3° |
| C24 | N23 | H231 | 125.3° | 126.3° |
| C09 | C08 | C07 | 118.9° | 120.1° |
| C08 | C09 | C10 | 120.4° | 120.1° |
| C08 | C09 | H091 | 119.8° | 120.0° |
| C08 | C07 | C06 | 119.9° | 120.0° |
| C08 | C07 | H071 | 120.0° | 120.0° |
| C09 | C10 | C05 | 119.1° | 119.9° |
| C10 | C09 | H091 | 119.8° | 120.0° |
| C09 | C10 | H101 | 120.4° | 120.1° |
| C20 | N21 | C22 | 108.5° | 109.6° |
| N23 | C22 | N21 | 109.0° | 110.1° |
| N23 | C22 | H221 | 125.5° | 124.9° |
| C22 | N23 | H231 | 125.3° | 126.4° |
| N21 | C22 | H221 | 125.5° | 124.9° |
| C07 | C06 | C05 | 121.5° | 119.9° |
| C07 | C06 | H061 | 119.2° | 120.0° |
| C06 | C07 | H071 | 120.1° | 120.0° |
| C10 | C05 | C06 | 120.1° | 119.9° |
| C10 | C05 | O04 | 121.2° | 120.0° |
| C05 | C10 | H101 | 120.4° | 120.0° |
| C06 | C05 | O04 | 118.6° | 120.0° |
| C05 | C06 | H061 | 119.2° | 120.1° |
| C05 | O04 | C03 | 117.0° | 117.0° |
| O04 | C03 | C02 | 108.4° | 109.4° |
| O04 | C03 | H032 | 109.7° | 109.5° |
| O04 | C03 | H031 | 109.8° | 109.5° |
| C03 | C02 | C01 | 107.3° | 109.5° |
| C03 | C02 | H022 | 110.0° | 109.5° |
| C03 | C02 | H021 | 110.0° | 109.5° |
| C02 | C03 | H032 | 109.8° | 109.5° |
| C02 | C03 | H031 | 109.7° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H022 | 110.0° | 109.5° |
| C01 | C02 | H021 | 110.0° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.4° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C14 | N13 | N16 | 178.8° | 179.8° |
| O15 | C14 | N13 | C12 | 179.0° | 180.0° |
| O15 | C14 | N16 | C11 | 177.8° | 180.0° |
| O15 | C14 | N16 | C17 | 7.5° | 0.2° |
| O15 | C14 | N13 | H131 | 1.0° | 0.2° |
| C14 | N13 | C12 | H131 | 180.0° | 179.9° |
| C14 | N13 | C12 | C11 | 3.1° | 0.1° |
| N13 | C14 | N16 | C11 | 3.4° | 0.2° |
| N13 | C14 | N16 | C17 | 173.7° | 180.0° |
| C14 | N13 | C12 | H121 | 116.6° | 118.6° |
| C14 | N13 | C12 | H122 | 122.8° | 118.6° |
| C12 | N13 | C14 | N16 | 0.2° | 0.2° |
| N13 | C12 | C11 | H121 | 119.7° | 118.5° |
| N13 | C12 | C11 | H122 | 119.7° | 118.7° |
| N13 | C12 | C11 | N16 | 5.4° | 0.1° |
| N13 | C12 | C11 | C08 | 135.1° | 118.6° |
| N13 | C12 | C11 | H111 | 110.1° | 118.8° |
| N13 | C12 | H121 | H122 | 120.9° | 122.9° |
| C14 | N16 | C11 | C12 | 5.2° | 0.1° |
| C14 | N16 | C11 | C17 | 169.7° | 179.8° |
| C14 | N16 | C11 | C08 | 132.6° | 118.6° |
| C14 | N16 | C17 | C18 | 70.8° | 174.1° |
| C14 | N16 | C17 | C25 | 107.8° | 5.5° |
| C14 | N16 | C11 | H111 | 109.8° | 118.9° |
| N16 | C14 | N13 | H131 | 179.8° | 180.0° |
| C12 | C11 | N16 | C08 | 127.4° | 118.7° |
| C12 | C11 | N16 | H111 | 115.0° | 118.7° |
| C12 | C11 | N16 | C17 | 174.9° | 180.0° |
| C12 | C11 | C08 | H111 | 115.1° | 122.7° |
| C12 | C11 | C08 | C09 | 17.4° | 103.3° |
| C12 | C11 | C08 | C07 | 166.8° | 76.3° |
| C11 | C12 | H121 | H122 | 120.9° | 122.7° |
| C11 | C12 | N13 | H131 | 177.0° | 179.9° |
| N16 | C11 | C08 | H111 | 118.2° | 122.7° |
| C11 | N16 | C17 | C18 | 121.6° | 6.1° |
| C11 | N16 | C17 | C25 | 59.8° | 174.2° |
| N16 | C11 | C08 | C09 | 144.1° | 142.0° |
| N16 | C11 | C08 | C07 | 40.2° | 38.4° |
| N16 | C11 | C12 | H121 | 114.3° | 118.5° |
| N16 | C11 | C12 | H122 | 125.1° | 118.8° |
| C17 | N16 | C11 | C08 | 57.7° | 61.2° |
| N16 | C17 | C18 | C25 | 178.6° | 179.6° |
| N16 | C17 | C18 | C19 | 178.9° | 180.0° |
| N16 | C17 | C25 | C24 | 179.6° | 179.8° |
| C17 | N16 | C11 | H111 | 59.9° | 61.3° |
| N16 | C17 | C18 | H181 | 1.1° | 0.1° |
| N16 | C17 | C25 | H251 | 0.4° | 0.1° |
| C11 | C08 | C09 | C07 | 175.7° | 179.6° |
| C11 | C08 | C09 | C10 | 178.2° | 180.0° |
| C11 | C08 | C07 | C06 | 178.3° | 179.7° |
| C11 | C08 | C07 | H071 | 1.8° | 0.3° |
| C11 | C08 | C09 | H091 | 1.9° | 0.3° |
| C08 | C11 | C12 | H121 | 15.4° | 122.8° |
| C08 | C11 | C12 | H122 | 105.2° | 0.1° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C18 | C17 | C25 | C24 | 0.8° | 0.6° |
| C17 | C18 | C19 | C20 | 0.3° | 0.1° |
| C17 | C18 | C19 | H191 | 179.7° | 179.9° |
| C18 | C17 | C25 | H251 | 179.2° | 179.7° |
| C25 | C17 | C18 | C19 | 0.3° | 0.4° |
| C17 | C25 | C24 | H251 | 180.0° | 179.7° |
| C17 | C25 | C24 | C20 | 0.7° | 0.6° |
| C17 | C25 | C24 | N23 | 179.9° | 179.8° |
| C25 | C17 | C18 | H181 | 179.7° | 179.7° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | C24 | 0.4° | 0.1° |
| C18 | C19 | C20 | N21 | 179.4° | 180.0° |
| C25 | C24 | C20 | C19 | 0.1° | 0.3° |
| C25 | C24 | C20 | N23 | 179.4° | 179.7° |
| C25 | C24 | C20 | N21 | 180.0° | 179.8° |
| C25 | C24 | N23 | C22 | 179.7° | 179.7° |
| C25 | C24 | N23 | H231 | 0.3° | 0.4° |
| C19 | C20 | C24 | N21 | 179.9° | 179.9° |
| C19 | C20 | C24 | N23 | 179.5° | 180.0° |
| C19 | C20 | N21 | C22 | 179.6° | 179.9° |
| C20 | C19 | C18 | H181 | 179.7° | 180.0° |
| C20 | C24 | N23 | C22 | 0.5° | 0.1° |
| C24 | C20 | N21 | C22 | 0.6° | 0.0° |
| C24 | C20 | C19 | H191 | 179.6° | 180.0° |
| C20 | C24 | N23 | H231 | 179.5° | 179.9° |
| C20 | C24 | C25 | H251 | 179.3° | 179.7° |
| N23 | C24 | C20 | N21 | 0.7° | 0.0° |
| C24 | N23 | C22 | H231 | 180.0° | 179.9° |
| C24 | N23 | C22 | N21 | 0.1° | 0.1° |
| C24 | N23 | C22 | H221 | 179.8° | 179.9° |
| N23 | C24 | C25 | H251 | 0.1° | 0.1° |
| C08 | C09 | C10 | H091 | 180.0° | 179.7° |
| C09 | C08 | C07 | C06 | 2.4° | 0.1° |
| C08 | C09 | C10 | C05 | 1.0° | 0.6° |
| C09 | C08 | C07 | H071 | 177.6° | 179.9° |
| C08 | C09 | C10 | H101 | 179.0° | 179.9° |
| C09 | C08 | C11 | H111 | 97.7° | 19.4° |
| C07 | C08 | C09 | C10 | 2.4° | 0.4° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 1.0° | 0.0° |
| C08 | C07 | C06 | H061 | 179.1° | 180.0° |
| C07 | C08 | C09 | H091 | 177.6° | 180.0° |
| C07 | C08 | C11 | H111 | 78.0° | 161.0° |
| C09 | C10 | C05 | H101 | 180.0° | 179.5° |
| C09 | C10 | C05 | C06 | 0.5° | 0.5° |
| C09 | C10 | C05 | O04 | 178.5° | 179.7° |
| C20 | N21 | C22 | N23 | 0.3° | 0.0° |
| N21 | C20 | C19 | H191 | 0.6° | 0.1° |
| C20 | N21 | C22 | H221 | 179.7° | 180.0° |
| N23 | C22 | N21 | H221 | 180.0° | 180.0° |
| N21 | C22 | N23 | H231 | 179.8° | 179.9° |
| C07 | C06 | C05 | C10 | 0.5° | 0.2° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | O04 | 178.6° | 180.0° |
| C10 | C05 | C06 | O04 | 178.1° | 179.8° |
| C10 | C05 | O04 | C03 | 59.5° | 0.2° |
| C10 | C05 | C06 | H061 | 179.5° | 179.8° |
| C05 | C10 | C09 | H091 | 179.0° | 179.7° |
| C06 | C05 | O04 | C03 | 118.6° | 180.0° |
| C05 | C06 | C07 | H071 | 179.1° | 180.0° |
| C06 | C05 | C10 | H101 | 179.5° | 180.0° |
| C05 | O04 | C03 | C02 | 126.9° | 180.0° |
| C05 | O04 | C03 | H032 | 113.2° | 60.0° |
| C05 | O04 | C03 | H031 | 7.1° | 60.0° |
| O04 | C05 | C06 | H061 | 1.4° | 0.0° |
| O04 | C05 | C10 | H101 | 1.5° | 0.2° |
| O04 | C03 | C02 | H032 | 119.8° | 120.0° |
| O04 | C03 | C02 | H031 | 119.8° | 120.0° |
| O04 | C03 | C02 | C01 | 157.5° | 180.0° |
| O04 | C03 | C02 | H022 | 82.9° | 60.0° |
| O04 | C03 | C02 | H021 | 37.8° | 60.1° |
| O04 | C03 | H032 | H031 | 120.5° | 120.1° |
| C03 | C02 | C01 | H022 | 119.6° | 120.1° |
| C03 | C02 | C01 | H021 | 119.7° | 120.0° |
| C03 | C02 | C01 | H011 | 180.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 59.9° |
| C03 | C02 | C01 | H013 | 60.0° | 180.0° |
| C03 | C02 | H022 | H021 | 121.0° | 120.0° |
| C02 | C03 | H032 | H031 | 120.5° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.1° |
| C01 | C02 | H022 | H021 | 121.0° | 119.9° |
| C01 | C02 | C03 | H032 | 37.7° | 60.0° |
| C01 | C02 | C03 | H031 | 82.7° | 60.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H022 | 60.3° | 60.0° |
| H011 | C01 | C02 | H021 | 60.3° | 180.0° |
| H012 | C01 | C02 | H022 | 179.6° | 180.0° |
| H012 | C01 | C02 | H021 | 59.7° | 60.1° |
| H013 | C01 | C02 | H022 | 59.6° | 60.0° |
| H013 | C01 | C02 | H021 | 179.7° | 60.0° |
| H022 | C02 | C03 | H032 | 157.3° | 180.0° |
| H022 | C02 | C03 | H031 | 37.0° | 60.0° |
| H021 | C02 | C03 | H032 | 82.0° | 59.9° |
| H021 | C02 | C03 | H031 | 157.6° | 179.9° |
| H061 | C06 | C07 | H071 | 0.9° | 0.1° |
| H091 | C09 | C10 | H101 | 1.0° | 0.3° |
| H111 | C11 | C12 | H121 | 130.2° | 0.2° |
| H111 | C11 | C12 | H122 | 9.7° | 122.5° |
| H121 | C12 | N13 | H131 | 63.3° | 61.5° |
| H122 | C12 | N13 | H131 | 57.3° | 61.3° |
| H181 | C18 | C19 | H191 | 0.3° | 0.0° |
| H221 | C22 | N23 | H231 | 0.2° | 0.1° |
