PRD_900084
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | O26 | sing | 1.43Å | 1.40Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | O23 | sing | 1.43Å | 1.41Å | |
| C21 | O22 | sing | 1.43Å | 1.41Å | |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | O03 | doub | 1.21Å | 1.21Å | |
| C02 | N04 | sing | 1.35Å | 1.42Å | |
| N04 | C05 | sing | 1.47Å | 1.42Å | |
| C05 | C06 | sing | 1.53Å | 1.52Å | |
| C05 | C12 | sing | 1.53Å | 1.51Å | |
| C06 | O15 | sing | 1.43Å | 1.41Å | |
| C06 | C07 | sing | 1.53Å | 1.51Å | |
| C07 | O14 | sing | 1.43Å | 1.41Å | |
| C07 | C08 | sing | 1.53Å | 1.51Å | |
| C08 | C09 | sing | 1.53Å | 1.51Å | |
| C08 | O11 | sing | 1.43Å | 1.41Å | |
| C09 | O10 | sing | 1.43Å | 1.41Å | |
| O11 | C12 | sing | 1.43Å | 1.41Å | |
| C12 | O13 | sing | 1.43Å | 1.41Å | |
| O15 | C16 | sing | 1.43Å | 1.41Å | |
| C16 | O23 | sing | 1.43Å | 1.41Å | |
| C18 | O25 | sing | 1.43Å | 1.41Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C19 | O24 | sing | 1.43Å | 1.41Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| O10 | H101 | sing | 0.97Å | 0.95Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| O13 | H131 | sing | 0.97Å | 0.95Å | |
| O14 | H141 | sing | 0.97Å | 0.95Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| O22 | H221 | sing | 0.97Å | 0.95Å | |
| O24 | H241 | sing | 0.97Å | 0.95Å | |
| O25 | H251 | sing | 0.97Å | 0.95Å | |
| O26 | H261 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 110.0° | 109.2° |
| C16 | C17 | O26 | 108.9° | 109.6° |
| C17 | C16 | O15 | 107.8° | 109.5° |
| C17 | C16 | O23 | 109.8° | 109.4° |
| C16 | C17 | H171 | 109.1° | 109.5° |
| C17 | C16 | H161 | 108.8° | 109.5° |
| C18 | C17 | O26 | 109.2° | 109.5° |
| C17 | C18 | O25 | 109.9° | 109.6° |
| C17 | C18 | C19 | 108.6° | 109.0° |
| C18 | C17 | H171 | 109.1° | 109.5° |
| C17 | C18 | H181 | 108.9° | 109.5° |
| O26 | C17 | H171 | 110.6° | 109.5° |
| C17 | O26 | H261 | 109.5° | 114.0° |
| C19 | C20 | C21 | 109.2° | 109.5° |
| C19 | C20 | O23 | 109.7° | 109.4° |
| C20 | C19 | C18 | 108.4° | 109.2° |
| C20 | C19 | O24 | 109.3° | 109.5° |
| C19 | C20 | H201 | 108.8° | 109.5° |
| C20 | C19 | H191 | 109.2° | 109.6° |
| C21 | C20 | O23 | 110.1° | 109.5° |
| C20 | C21 | O22 | 109.8° | 109.5° |
| C21 | C20 | H201 | 108.7° | 109.5° |
| C20 | C21 | H212 | 109.4° | 109.5° |
| C20 | C21 | H211 | 109.4° | 109.5° |
| C20 | O23 | C16 | 113.9° | 114.1° |
| O23 | C20 | H201 | 110.2° | 109.5° |
| O22 | C21 | H212 | 109.4° | 109.5° |
| O22 | C21 | H211 | 109.4° | 109.4° |
| C21 | O22 | H221 | 109.5° | 114.1° |
| C01 | C02 | O03 | 119.6° | 119.9° |
| C01 | C02 | N04 | 120.7° | 120.0° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| O03 | C02 | N04 | 119.7° | 120.1° |
| C02 | N04 | C05 | 121.3° | 119.9° |
| C02 | N04 | H041 | 119.4° | 120.1° |
| N04 | C05 | C06 | 109.0° | 109.5° |
| N04 | C05 | C12 | 108.6° | 109.5° |
| C05 | N04 | H041 | 119.3° | 120.0° |
| N04 | C05 | H051 | 110.3° | 109.6° |
| C06 | C05 | C12 | 110.7° | 109.2° |
| C05 | C06 | O15 | 108.7° | 109.5° |
| C05 | C06 | C07 | 109.7° | 109.0° |
| C06 | C05 | H051 | 109.0° | 109.5° |
| C05 | C06 | H061 | 109.3° | 109.5° |
| C05 | C12 | O11 | 111.0° | 109.4° |
| C05 | C12 | O13 | 108.9° | 109.5° |
| C12 | C05 | H051 | 109.1° | 109.6° |
| C05 | C12 | H121 | 108.1° | 109.5° |
| O15 | C06 | C07 | 108.9° | 109.5° |
| C06 | O15 | C16 | 113.7° | 114.0° |
| O15 | C06 | H061 | 110.8° | 109.6° |
| C06 | C07 | O14 | 109.0° | 109.5° |
| C06 | C07 | C08 | 109.4° | 109.1° |
| C07 | C06 | H061 | 109.4° | 109.6° |
| C06 | C07 | H071 | 109.1° | 109.5° |
| O14 | C07 | C08 | 109.7° | 109.5° |
| O14 | C07 | H071 | 110.5° | 109.6° |
| C07 | O14 | H141 | 109.5° | 114.0° |
| C07 | C08 | C09 | 109.9° | 109.5° |
| C07 | C08 | O11 | 109.3° | 109.4° |
| C08 | C07 | H071 | 109.1° | 109.6° |
| C07 | C08 | H081 | 108.9° | 109.5° |
| C09 | C08 | O11 | 109.5° | 109.4° |
| C08 | C09 | O10 | 109.7° | 109.5° |
| C09 | C08 | H081 | 108.9° | 109.5° |
| C08 | C09 | H091 | 109.5° | 109.4° |
| C08 | C09 | H092 | 109.4° | 109.5° |
| C08 | O11 | C12 | 114.4° | 114.1° |
| O11 | C08 | H081 | 110.3° | 109.5° |
| O10 | C09 | H091 | 109.4° | 109.5° |
| O10 | C09 | H092 | 109.4° | 109.5° |
| C09 | O10 | H101 | 109.5° | 114.0° |
| O11 | C12 | O13 | 109.9° | 109.5° |
| O11 | C12 | H121 | 109.5° | 109.5° |
| O13 | C12 | H121 | 109.5° | 109.5° |
| C12 | O13 | H131 | 109.5° | 114.0° |
| O15 | C16 | O23 | 109.9° | 109.5° |
| O15 | C16 | H161 | 110.2° | 109.5° |
| O23 | C16 | H161 | 110.3° | 109.5° |
| O25 | C18 | C19 | 110.2° | 109.5° |
| O25 | C18 | H181 | 110.3° | 109.6° |
| C18 | O25 | H251 | 109.5° | 114.0° |
| C18 | C19 | O24 | 109.7° | 109.5° |
| C19 | C18 | H181 | 108.9° | 109.6° |
| C18 | C19 | H191 | 109.3° | 109.5° |
| O24 | C19 | H191 | 110.8° | 109.6° |
| C19 | O24 | H241 | 109.5° | 114.0° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | O26 | 119.4° | 120.0° |
| C16 | C17 | C18 | H171 | 119.6° | 119.9° |
| C16 | C17 | O26 | H171 | 119.8° | 120.2° |
| C17 | C16 | O23 | C20 | 59.5° | 61.2° |
| C17 | C16 | O15 | C06 | 136.7° | 175.0° |
| C17 | C16 | O15 | O23 | 119.7° | 119.9° |
| C17 | C16 | O15 | H161 | 118.6° | 120.0° |
| C17 | C16 | O23 | H161 | 119.9° | 120.0° |
| C16 | C17 | C18 | O25 | 177.4° | 176.8° |
| C16 | C17 | C18 | C19 | 56.8° | 57.0° |
| C16 | C17 | C18 | H181 | 61.7° | 63.0° |
| C16 | C17 | O26 | H261 | 180.0° | 60.0° |
| C18 | C17 | O26 | H171 | 120.0° | 120.1° |
| C17 | C18 | C19 | C20 | 57.8° | 56.9° |
| C18 | C17 | C16 | O15 | 176.0° | 177.6° |
| C18 | C17 | C16 | O23 | 56.3° | 57.6° |
| C17 | C18 | O25 | C19 | 119.6° | 119.6° |
| C17 | C18 | O25 | H181 | 120.1° | 120.1° |
| C17 | C18 | C19 | H181 | 118.5° | 119.9° |
| C17 | C18 | C19 | O24 | 61.5° | 62.9° |
| C18 | C17 | C16 | H161 | 64.5° | 62.4° |
| C17 | C18 | C19 | H191 | 176.8° | 176.8° |
| C17 | C18 | O25 | H251 | 180.0° | 60.0° |
| C18 | C17 | O26 | H261 | 59.9° | 179.7° |
| O26 | C17 | C16 | O15 | 64.4° | 62.5° |
| O26 | C17 | C16 | O23 | 176.0° | 177.6° |
| O26 | C17 | C18 | O25 | 63.2° | 63.2° |
| O26 | C17 | C18 | C19 | 176.2° | 176.9° |
| O26 | C17 | C16 | H161 | 55.2° | 57.6° |
| O26 | C17 | C18 | H181 | 57.8° | 57.0° |
| C19 | C20 | C21 | O23 | 120.5° | 120.0° |
| C19 | C20 | C21 | H201 | 118.6° | 120.0° |
| C19 | C20 | O23 | H201 | 119.8° | 119.9° |
| C19 | C20 | C21 | O22 | 69.3° | 175.0° |
| C19 | C20 | O23 | C16 | 61.4° | 61.2° |
| C20 | C19 | C18 | O25 | 178.2° | 176.8° |
| C20 | C19 | C18 | O24 | 119.4° | 119.9° |
| C20 | C19 | C18 | H191 | 119.0° | 119.9° |
| C20 | C19 | O24 | H191 | 120.4° | 120.2° |
| C19 | C20 | C21 | H212 | 170.6° | 55.0° |
| C19 | C20 | C21 | H211 | 50.7° | 65.0° |
| C20 | C19 | C18 | H181 | 60.6° | 62.9° |
| C20 | C19 | O24 | H241 | 180.0° | 180.0° |
| C21 | C20 | O23 | H201 | 120.0° | 120.1° |
| C20 | C21 | O22 | H212 | 120.1° | 120.0° |
| C20 | C21 | O22 | H211 | 120.1° | 120.0° |
| C21 | C20 | O23 | C16 | 178.3° | 178.8° |
| C21 | C20 | C19 | C18 | 179.9° | 177.6° |
| C21 | C20 | C19 | O24 | 60.5° | 57.7° |
| C20 | C21 | H212 | H211 | 119.9° | 120.0° |
| C21 | C20 | C19 | H191 | 60.9° | 62.5° |
| C20 | C21 | O22 | H221 | 180.0° | 180.0° |
| O23 | C20 | C21 | O22 | 51.2° | 65.1° |
| C20 | O23 | C16 | O15 | 177.9° | 178.9° |
| O23 | C20 | C19 | C18 | 59.3° | 57.6° |
| O23 | C20 | C19 | O24 | 60.3° | 62.3° |
| O23 | C20 | C21 | H212 | 68.8° | 174.9° |
| O23 | C20 | C21 | H211 | 171.3° | 54.9° |
| C20 | O23 | C16 | H161 | 60.5° | 58.7° |
| O23 | C20 | C19 | H191 | 178.3° | 177.5° |
| O22 | C21 | C20 | H201 | 172.1° | 55.0° |
| O22 | C21 | H212 | H211 | 119.8° | 119.9° |
| C01 | C02 | O03 | N04 | 179.8° | 180.0° |
| C01 | C02 | N04 | C05 | 179.8° | 180.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | N04 | H041 | 0.2° | 0.0° |
| O03 | C02 | N04 | C05 | 0.0° | 0.0° |
| O03 | C02 | C01 | H012 | 0.0° | 90.0° |
| O03 | C02 | C01 | H013 | 120.0° | 149.9° |
| O03 | C02 | C01 | H011 | 120.0° | 30.0° |
| O03 | C02 | N04 | H041 | 179.9° | 179.9° |
| C02 | N04 | C05 | H041 | 180.0° | 180.0° |
| C02 | N04 | C05 | C06 | 98.5° | 155.0° |
| C02 | N04 | C05 | C12 | 140.7° | 85.4° |
| N04 | C02 | C01 | H012 | 179.8° | 90.0° |
| N04 | C02 | C01 | H013 | 59.8° | 30.0° |
| N04 | C02 | C01 | H011 | 60.2° | 150.0° |
| C02 | N04 | C05 | H051 | 21.2° | 34.9° |
| N04 | C05 | C06 | C12 | 119.4° | 119.9° |
| N04 | C05 | C06 | H051 | 120.5° | 120.1° |
| N04 | C05 | C12 | H051 | 120.3° | 120.2° |
| N04 | C05 | C06 | O15 | 69.1° | 63.3° |
| N04 | C05 | C06 | C07 | 171.9° | 176.9° |
| N04 | C05 | C12 | O11 | 172.1° | 177.5° |
| N04 | C05 | C12 | O13 | 51.0° | 57.5° |
| N04 | C05 | C06 | H061 | 52.0° | 56.9° |
| N04 | C05 | C12 | H121 | 67.9° | 62.5° |
| C06 | C05 | C12 | H051 | 120.0° | 119.9° |
| C05 | C06 | O15 | C07 | 119.5° | 119.5° |
| C05 | C06 | O15 | H061 | 120.1° | 120.2° |
| C05 | C06 | C07 | H061 | 119.9° | 119.9° |
| C05 | C06 | C07 | O14 | 64.1° | 62.9° |
| C05 | C06 | C07 | C08 | 55.9° | 57.0° |
| C06 | C05 | C12 | O11 | 52.4° | 57.7° |
| C06 | C05 | C12 | O13 | 68.7° | 62.4° |
| C05 | C06 | O15 | C16 | 145.2° | 150.0° |
| C06 | C05 | N04 | H041 | 81.5° | 25.0° |
| C05 | C06 | C07 | H071 | 175.1° | 176.9° |
| C06 | C05 | C12 | H121 | 172.4° | 177.6° |
| C12 | C05 | C06 | O15 | 171.5° | 176.9° |
| C12 | C05 | C06 | C07 | 52.5° | 57.0° |
| C05 | C12 | O11 | C08 | 58.3° | 61.2° |
| C05 | C12 | O11 | O13 | 120.5° | 120.0° |
| C05 | C12 | O11 | H121 | 119.2° | 120.0° |
| C05 | C12 | O13 | H121 | 118.0° | 120.0° |
| C12 | C05 | N04 | H041 | 39.3° | 94.6° |
| C12 | C05 | C06 | H061 | 67.5° | 63.0° |
| C05 | C12 | O13 | H131 | 180.0° | 180.0° |
| O15 | C06 | C07 | H061 | 121.2° | 120.2° |
| O15 | C06 | C07 | O14 | 54.8° | 57.0° |
| O15 | C06 | C07 | C08 | 174.8° | 176.8° |
| C06 | O15 | C16 | O23 | 103.7° | 65.1° |
| O15 | C06 | C05 | H051 | 51.5° | 56.9° |
| O15 | C06 | C07 | H071 | 66.0° | 63.2° |
| C06 | O15 | C16 | H161 | 18.0° | 55.0° |
| C06 | C07 | O14 | C08 | 119.7° | 119.7° |
| C06 | C07 | O14 | H071 | 119.9° | 120.1° |
| C06 | C07 | C08 | H071 | 119.3° | 119.9° |
| C06 | C07 | C08 | C09 | 179.5° | 177.6° |
| C06 | C07 | C08 | O11 | 59.3° | 57.6° |
| C07 | C06 | O15 | C16 | 95.3° | 90.5° |
| C07 | C06 | C05 | H051 | 67.6° | 63.0° |
| C06 | C07 | C08 | H081 | 61.3° | 62.4° |
| C06 | C07 | O14 | H141 | 180.0° | 180.0° |
| O14 | C07 | C08 | H071 | 121.2° | 120.2° |
| O14 | C07 | C08 | C09 | 60.0° | 57.7° |
| O14 | C07 | C08 | O11 | 60.2° | 62.3° |
| O14 | C07 | C06 | H061 | 176.0° | 177.2° |
| O14 | C07 | C08 | H081 | 179.2° | 177.7° |
| C07 | C08 | C09 | O11 | 120.1° | 119.9° |
| C07 | C08 | C09 | H081 | 119.2° | 120.0° |
| C07 | C08 | O11 | H081 | 119.7° | 120.0° |
| C07 | C08 | C09 | O10 | 177.6° | 175.0° |
| C07 | C08 | O11 | C12 | 61.7° | 61.2° |
| C08 | C07 | C06 | H061 | 64.0° | 62.9° |
| C07 | C08 | C09 | H091 | 57.5° | 55.0° |
| C07 | C08 | C09 | H092 | 62.4° | 65.0° |
| C08 | C07 | O14 | H141 | 60.3° | 60.3° |
| C09 | C08 | O11 | H081 | 119.9° | 120.0° |
| C08 | C09 | O10 | H091 | 120.1° | 119.9° |
| C08 | C09 | O10 | H092 | 120.0° | 120.0° |
| C09 | C08 | O11 | C12 | 177.9° | 178.9° |
| C09 | C08 | C07 | H071 | 61.2° | 62.5° |
| C08 | C09 | H091 | H092 | 119.9° | 119.9° |
| C08 | C09 | O10 | H101 | 180.0° | 180.0° |
| O11 | C08 | C09 | O10 | 62.4° | 65.1° |
| C08 | O11 | C12 | O13 | 62.2° | 58.8° |
| O11 | C08 | C07 | H071 | 178.6° | 177.5° |
| O11 | C08 | C09 | H091 | 177.6° | 174.9° |
| O11 | C08 | C09 | H092 | 57.6° | 55.0° |
| C08 | O11 | C12 | H121 | 177.5° | 178.8° |
| O10 | C09 | C08 | H081 | 58.4° | 55.0° |
| O10 | C09 | H091 | H092 | 119.9° | 120.1° |
| O11 | C12 | O13 | H121 | 120.3° | 120.0° |
| O11 | C12 | C05 | H051 | 67.7° | 62.3° |
| C12 | O11 | C08 | H081 | 58.0° | 58.8° |
| O11 | C12 | O13 | H131 | 58.3° | 60.0° |
| O13 | C12 | C05 | H051 | 171.3° | 177.7° |
| O15 | C16 | O23 | H161 | 121.7° | 120.1° |
| O15 | C16 | C17 | H171 | 56.4° | 57.7° |
| C16 | O15 | C06 | H061 | 25.1° | 29.8° |
| O23 | C16 | C17 | H171 | 63.3° | 62.3° |
| C16 | O23 | C20 | H201 | 58.4° | 58.7° |
| O25 | C18 | C19 | H181 | 121.2° | 120.2° |
| O25 | C18 | C19 | O24 | 58.8° | 57.0° |
| O25 | C18 | C17 | H171 | 57.8° | 56.9° |
| O25 | C18 | C19 | H191 | 62.8° | 63.3° |
| C18 | C19 | O24 | H191 | 120.8° | 120.1° |
| C19 | C18 | C17 | H171 | 62.8° | 63.0° |
| C18 | C19 | C20 | H201 | 61.4° | 62.4° |
| C18 | C19 | O24 | H241 | 61.2° | 60.3° |
| C19 | C18 | O25 | H251 | 60.4° | 179.6° |
| O24 | C19 | C20 | H201 | 179.0° | 177.8° |
| O24 | C19 | C18 | H181 | 180.0° | 177.2° |
| H171 | C17 | C16 | H161 | 175.9° | 177.7° |
| H171 | C17 | C18 | H181 | 178.7° | 177.1° |
| H171 | C17 | O26 | H261 | 60.1° | 60.2° |
| H201 | C20 | C21 | H212 | 52.0° | 65.0° |
| H201 | C20 | C21 | H211 | 67.9° | 175.0° |
| H201 | C20 | C19 | H191 | 57.6° | 57.5° |
| H212 | C21 | O22 | H221 | 59.9° | 60.0° |
| H211 | C21 | O22 | H221 | 60.0° | 60.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H041 | N04 | C05 | H051 | 158.8° | 145.1° |
| H051 | C05 | C06 | H061 | 172.5° | 177.1° |
| H051 | C05 | C12 | H121 | 52.4° | 57.7° |
| H061 | C06 | C07 | H071 | 55.2° | 57.0° |
| H071 | C07 | C08 | H081 | 58.0° | 57.5° |
| H071 | C07 | O14 | H141 | 60.0° | 59.9° |
| H081 | C08 | C09 | H091 | 61.7° | 65.0° |
| H081 | C08 | C09 | H092 | 178.4° | 175.0° |
| H091 | C09 | O10 | H101 | 59.9° | 60.1° |
| H092 | C09 | O10 | H101 | 60.0° | 60.0° |
| H121 | C12 | O13 | H131 | 62.0° | 60.0° |
| H181 | C18 | C19 | H191 | 58.3° | 57.0° |
| H181 | C18 | O25 | H251 | 59.9° | 60.1° |
| H191 | C19 | O24 | H241 | 59.6° | 59.8° |
