0A2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C01 | O11 | sing | 1.43Å | 1.44Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H023 | sing | 1.09Å | 1.10Å | |
| N03 | C04 | sing | 1.47Å | 1.46Å | |
| N03 | H031 | sing | 1.01Å | 1.00Å | |
| N03 | H032 | sing | 1.01Å | 1.00Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C04 | B10 | sing | 1.60Å | 1.64Å | |
| C04 | H04 | sing | 1.09Å | 1.10Å | |
| C05 | C06 | sing | 1.53Å | 1.51Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | C07 | sing | 1.53Å | 1.50Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | C08 | sing | 1.53Å | 1.50Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | N09 | sing | 1.47Å | 1.44Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| N09 | H091 | sing | 1.01Å | 1.00Å | |
| N09 | H092 | sing | 1.01Å | 1.00Å | |
| B10 | O11 | sing | 1.37Å | 1.47Å | |
| B10 | O12 | sing | 1.37Å | 1.50Å | |
| B10 | OXT | sing | 1.37Å | 1.54Å | |
| O12 | C18 | sing | 1.43Å | 1.46Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | O11 | 118.5° | 109.5° |
| C02 | C01 | H011 | 106.6° | 109.4° |
| C02 | C01 | H012 | 104.5° | 109.4° |
| C01 | C02 | H021 | 109.5° | 109.5° |
| C01 | C02 | H022 | 109.5° | 109.4° |
| C01 | C02 | H023 | 109.5° | 109.5° |
| O11 | C01 | H011 | 106.6° | 109.5° |
| O11 | C01 | H012 | 104.5° | 109.5° |
| C01 | O11 | B10 | 138.9° | 114.0° |
| H011 | C01 | H012 | 116.8° | 109.5° |
| H021 | C02 | H022 | 109.4° | 109.5° |
| H021 | C02 | H023 | 109.4° | 109.5° |
| H022 | C02 | H023 | 109.5° | 109.5° |
| C04 | N03 | H031 | 109.5° | 111.0° |
| C04 | N03 | H032 | 109.5° | 111.0° |
| N03 | C04 | C05 | 108.2° | 109.5° |
| N03 | C04 | B10 | 100.7° | 109.5° |
| N03 | C04 | H04 | 117.0° | 109.5° |
| H031 | N03 | H032 | 109.4° | 111.0° |
| C05 | C04 | B10 | 113.0° | 109.5° |
| C05 | C04 | H04 | 105.5° | 109.5° |
| C04 | C05 | C06 | 108.8° | 109.5° |
| C04 | C05 | H051 | 109.7° | 109.5° |
| C04 | C05 | H052 | 109.8° | 109.5° |
| B10 | C04 | H04 | 112.5° | 109.4° |
| C04 | B10 | O11 | 116.0° | 109.4° |
| C04 | B10 | O12 | 118.6° | 109.5° |
| C04 | B10 | OXT | 107.2° | 109.4° |
| C06 | C05 | H051 | 109.7° | 109.5° |
| C06 | C05 | H052 | 109.9° | 109.4° |
| C05 | C06 | C07 | 110.1° | 109.5° |
| C05 | C06 | H061 | 109.2° | 109.5° |
| C05 | C06 | H062 | 109.1° | 109.4° |
| H051 | C05 | H052 | 109.0° | 109.4° |
| C07 | C06 | H061 | 109.3° | 109.5° |
| C07 | C06 | H062 | 109.1° | 109.4° |
| C06 | C07 | C08 | 105.4° | 109.4° |
| C06 | C07 | H071 | 110.8° | 109.5° |
| C06 | C07 | H072 | 111.7° | 109.4° |
| H061 | C06 | H062 | 110.0° | 109.5° |
| C08 | C07 | H071 | 110.8° | 109.5° |
| C08 | C07 | H072 | 111.7° | 109.5° |
| C07 | C08 | N09 | 110.7° | 109.4° |
| C07 | C08 | H081 | 109.1° | 109.5° |
| C07 | C08 | H082 | 108.8° | 109.4° |
| H071 | C07 | H072 | 106.4° | 109.5° |
| N09 | C08 | H081 | 109.1° | 109.5° |
| N09 | C08 | H082 | 108.8° | 109.5° |
| C08 | N09 | H091 | 109.5° | 111.0° |
| C08 | N09 | H092 | 109.5° | 111.0° |
| H081 | C08 | H082 | 110.4° | 109.5° |
| H091 | N09 | H092 | 109.4° | 111.0° |
| O11 | B10 | O12 | 111.0° | 109.5° |
| O11 | B10 | OXT | 99.3° | 109.5° |
| O12 | B10 | OXT | 101.5° | 109.5° |
| B10 | O12 | C18 | 129.8° | 114.0° |
| B10 | OXT | HXT | 109.5° | 114.0° |
| O12 | C18 | C19 | 122.1° | 109.5° |
| O12 | C18 | H181 | 105.4° | 109.5° |
| O12 | C18 | H182 | 102.5° | 109.5° |
| C19 | C18 | H181 | 105.5° | 109.5° |
| C19 | C18 | H182 | 102.5° | 109.4° |
| C18 | C19 | H191 | 109.5° | 109.5° |
| C18 | C19 | H192 | 109.5° | 109.5° |
| C18 | C19 | H193 | 109.5° | 109.4° |
| H181 | C18 | H182 | 120.0° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.6° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | O11 | H011 | 120.0° | 120.0° |
| C02 | C01 | O11 | H012 | 115.7° | 120.0° |
| C02 | C01 | H011 | H012 | 116.3° | 119.9° |
| C01 | C02 | H021 | H022 | 120.0° | 120.0° |
| C01 | C02 | H021 | H023 | 120.0° | 120.0° |
| C01 | C02 | H022 | H023 | 120.0° | 120.0° |
| C02 | C01 | O11 | B10 | 10.5° | 174.7° |
| O11 | C01 | H011 | H012 | 116.3° | 120.1° |
| O11 | C01 | C02 | H021 | 66.2° | 60.0° |
| O11 | C01 | C02 | H022 | 53.8° | 60.0° |
| O11 | C01 | C02 | H023 | 173.9° | 180.0° |
| C01 | O11 | B10 | C04 | 71.4° | 62.2° |
| C01 | O11 | B10 | O12 | 68.0° | 57.8° |
| C01 | O11 | B10 | OXT | 174.2° | 177.9° |
| H011 | C01 | C02 | H021 | 53.8° | 60.0° |
| H011 | C01 | C02 | H022 | 173.8° | NaN° |
| H011 | C01 | C02 | H023 | 66.2° | 60.0° |
| H011 | C01 | O11 | B10 | 130.5° | 54.7° |
| H012 | C01 | C02 | H021 | 178.1° | 180.0° |
| H012 | C01 | C02 | H022 | 61.9° | 60.1° |
| H012 | C01 | C02 | H023 | 58.1° | 59.9° |
| H012 | C01 | O11 | B10 | 105.2° | 65.3° |
| H021 | C02 | H022 | H023 | 120.0° | 120.0° |
| C04 | N03 | H031 | H032 | 120.0° | 124.0° |
| N03 | C04 | C05 | B10 | 110.6° | 120.0° |
| N03 | C04 | C05 | H04 | 126.0° | 120.0° |
| N03 | C04 | B10 | H04 | 125.3° | 120.0° |
| N03 | C04 | C05 | C06 | 75.2° | 174.9° |
| N03 | C04 | C05 | H051 | 44.8° | 54.9° |
| N03 | C04 | C05 | H052 | 164.5° | 65.1° |
| N03 | C04 | B10 | O11 | 38.0° | 51.3° |
| N03 | C04 | B10 | O12 | 174.2° | 171.3° |
| N03 | C04 | B10 | OXT | 71.8° | 68.6° |
| H031 | N03 | C04 | C05 | 119.7° | 179.1° |
| H031 | N03 | C04 | B10 | 0.9° | 60.9° |
| H031 | N03 | C04 | H04 | 121.4° | 59.1° |
| H032 | N03 | C04 | C05 | 0.3° | 57.0° |
| H032 | N03 | C04 | B10 | 119.1° | 63.1° |
| H032 | N03 | C04 | H04 | 118.7° | 177.0° |
| C05 | C04 | B10 | H04 | 119.4° | 120.0° |
| C04 | C05 | C06 | H051 | 120.0° | 120.1° |
| C04 | C05 | C06 | H052 | 120.3° | 120.0° |
| C04 | C05 | H051 | H052 | 120.2° | 120.0° |
| C04 | C05 | C06 | C07 | 175.4° | 174.6° |
| C04 | C05 | C06 | H061 | 64.5° | 65.4° |
| C04 | C05 | C06 | H062 | 55.7° | 54.7° |
| C05 | C04 | B10 | O11 | 153.2° | 171.4° |
| C05 | C04 | B10 | O12 | 70.6° | 68.6° |
| C05 | C04 | B10 | OXT | 43.4° | 51.4° |
| B10 | C04 | C05 | C06 | 174.2° | 65.1° |
| B10 | C04 | C05 | H051 | 65.8° | 174.9° |
| B10 | C04 | C05 | H052 | 53.9° | 54.9° |
| C04 | B10 | O11 | O12 | 139.4° | 120.0° |
| C04 | B10 | O11 | OXT | 114.4° | 120.0° |
| C04 | B10 | O12 | OXT | 117.0° | 120.0° |
| C04 | B10 | O12 | C18 | 141.5° | 180.0° |
| C04 | B10 | OXT | HXT | 172.8° | 60.1° |
| H04 | C04 | C05 | C06 | 50.8° | 54.9° |
| H04 | C04 | C05 | H051 | 170.8° | 65.2° |
| H04 | C04 | C05 | H052 | 69.5° | 174.9° |
| H04 | C04 | B10 | O11 | 87.3° | 68.6° |
| H04 | C04 | B10 | O12 | 48.8° | 51.4° |
| H04 | C04 | B10 | OXT | 162.8° | 171.4° |
| C06 | C05 | H051 | H052 | 120.3° | 119.9° |
| C05 | C06 | C07 | H061 | 120.0° | 120.0° |
| C05 | C06 | C07 | H062 | 119.7° | 119.9° |
| C05 | C06 | H061 | H062 | 119.7° | 120.0° |
| C05 | C06 | C07 | C08 | 177.2° | 180.0° |
| C05 | C06 | C07 | H071 | 62.8° | 60.0° |
| C05 | C06 | C07 | H072 | 55.6° | 60.1° |
| H051 | C05 | C06 | C07 | 55.5° | 54.5° |
| H051 | C05 | C06 | H061 | 175.5° | 174.6° |
| H051 | C05 | C06 | H062 | 64.3° | 65.4° |
| H052 | C05 | C06 | C07 | 64.3° | 65.4° |
| H052 | C05 | C06 | H061 | 55.7° | 54.6° |
| H052 | C05 | C06 | H062 | 176.0° | 174.7° |
| C07 | C06 | H061 | H062 | 119.8° | 120.0° |
| C06 | C07 | C08 | H071 | 120.0° | 120.0° |
| C06 | C07 | C08 | H072 | 121.5° | 119.9° |
| C06 | C07 | H071 | H072 | 121.6° | 120.0° |
| C06 | C07 | C08 | N09 | 175.2° | 180.0° |
| C06 | C07 | C08 | H081 | 64.8° | 60.0° |
| C06 | C07 | C08 | H082 | 55.7° | 60.0° |
| H061 | C06 | C07 | C08 | 57.2° | 60.0° |
| H061 | C06 | C07 | H071 | 177.2° | 180.0° |
| H061 | C06 | C07 | H072 | 64.4° | 59.9° |
| H062 | C06 | C07 | C08 | 63.1° | 60.1° |
| H062 | C06 | C07 | H071 | 56.9° | 59.9° |
| H062 | C06 | C07 | H072 | 175.3° | NaN° |
| C08 | C07 | H071 | H072 | 121.7° | 120.0° |
| C07 | C08 | N09 | H081 | 120.0° | 120.0° |
| C07 | C08 | N09 | H082 | 119.5° | 119.9° |
| C07 | C08 | H081 | H082 | 119.5° | 120.0° |
| C07 | C08 | N09 | H091 | 23.8° | 56.1° |
| C07 | C08 | N09 | H092 | 143.8° | 180.0° |
| H071 | C07 | C08 | N09 | 55.2° | 60.0° |
| H071 | C07 | C08 | H081 | 175.2° | 180.0° |
| H071 | C07 | C08 | H082 | 64.3° | 60.0° |
| H072 | C07 | C08 | N09 | 63.3° | 60.1° |
| H072 | C07 | C08 | H081 | 56.7° | 59.9° |
| H072 | C07 | C08 | H082 | 177.2° | 179.9° |
| N09 | C08 | H081 | H082 | 119.5° | 120.1° |
| C08 | N09 | H091 | H092 | 120.0° | 123.9° |
| H081 | C08 | N09 | H091 | 96.2° | 63.9° |
| H081 | C08 | N09 | H092 | 23.8° | 60.0° |
| H082 | C08 | N09 | H091 | 143.3° | 176.0° |
| H082 | C08 | N09 | H092 | 96.7° | 60.0° |
| O11 | B10 | O12 | OXT | 104.8° | 120.1° |
| O11 | B10 | O12 | C18 | 3.3° | 60.1° |
| O11 | B10 | OXT | HXT | 66.1° | 180.0° |
| B10 | O12 | C18 | C19 | 51.4° | 180.0° |
| B10 | O12 | C18 | H181 | 68.5° | 60.0° |
| B10 | O12 | C18 | H182 | 165.1° | 60.1° |
| O12 | B10 | OXT | HXT | 47.8° | 59.9° |
| OXT | B10 | O12 | C18 | 101.5° | 60.0° |
| O12 | C18 | C19 | H181 | 120.0° | 120.0° |
| O12 | C18 | C19 | H182 | 113.6° | 119.9° |
| O12 | C18 | H181 | H182 | 114.8° | 120.0° |
| O12 | C18 | C19 | H191 | 166.8° | 180.0° |
| O12 | C18 | C19 | H192 | 46.8° | 59.9° |
| O12 | C18 | C19 | H193 | 73.2° | 60.0° |
| C19 | C18 | H181 | H182 | 114.8° | 120.0° |
| C18 | C19 | H191 | H192 | 120.0° | 120.0° |
| C18 | C19 | H191 | H193 | 120.0° | 120.0° |
| C18 | C19 | H192 | H193 | 120.0° | 119.9° |
| H181 | C18 | C19 | H191 | 73.2° | 60.0° |
| H181 | C18 | C19 | H192 | 166.8° | 179.9° |
| H181 | C18 | C19 | H193 | 46.8° | 60.0° |
| H182 | C18 | C19 | H191 | 53.2° | 60.1° |
| H182 | C18 | C19 | H192 | 66.8° | 60.0° |
| H182 | C18 | C19 | H193 | 173.2° | 180.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.1° |
