JAI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C | doub | 1.21Å | 1.26Å | |
| C | O2 | sing | 1.34Å | 1.25Å | |
| C | CA | sing | 1.51Å | 1.51Å | |
| CA | N | sing | 1.46Å | 1.46Å | |
| C13 | N | sing | 1.35Å | 1.34Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C07 | O3 | doub | 1.21Å | 1.22Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CG2 | CB | sing | 1.53Å | 1.55Å | |
| CB | CG1 | sing | 1.53Å | 1.54Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| C01 | C02 | sing | 1.53Å | 1.51Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| C02 | C03 | sing | 1.51Å | 1.51Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C02 | H02A | sing | 1.09Å | 1.10Å | |
| C03 | C04 | doub | 1.31Å | 1.33Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | C04 | sing | 1.51Å | 1.51Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| C05 | H05A | sing | 1.09Å | 1.10Å | |
| C11 | C06 | sing | 1.54Å | 1.53Å | |
| C06 | C07 | sing | 1.51Å | 1.50Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C07 | C09 | sing | 1.52Å | 1.51Å | |
| C10 | C09 | sing | 1.55Å | 1.53Å | |
| C09 | H09 | sing | 1.09Å | 1.10Å | |
| C09 | H09A | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.55Å | 1.54Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| O14 | C13 | doub | 1.21Å | 1.23Å | |
| CD1 | CG1 | sing | 1.53Å | 1.53Å | |
| CD1 | HD1 | sing | 1.09Å | 1.10Å | |
| CD1 | HD1A | sing | 1.09Å | 1.10Å | |
| CD1 | HD1B | sing | 1.09Å | 1.10Å | |
| CG1 | HG1 | sing | 1.09Å | 1.10Å | |
| CG1 | HG1A | sing | 1.09Å | 1.10Å | |
| CG2 | HG2 | sing | 1.09Å | 1.10Å | |
| CG2 | HG2A | sing | 1.09Å | 1.10Å | |
| CG2 | HG2B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C | O2 | 125.7° | 120.0° |
| O1 | C | CA | 117.2° | 120.0° |
| O2 | C | CA | 117.1° | 120.1° |
| C | O2 | HO2 | 109.5° | 117.1° |
| C | CA | N | 109.2° | 109.5° |
| C | CA | CB | 115.3° | 109.4° |
| C | CA | HA | 105.3° | 109.5° |
| CA | N | C13 | 129.6° | 120.0° |
| CA | N | HN | 115.2° | 120.1° |
| N | CA | CB | 115.1° | 109.4° |
| N | CA | HA | 105.9° | 109.5° |
| C13 | N | HN | 115.2° | 120.0° |
| N | C13 | C12 | 114.6° | 120.0° |
| N | C13 | O14 | 123.0° | 120.0° |
| O3 | C07 | C06 | 119.0° | 126.3° |
| O3 | C07 | C09 | 123.8° | 126.3° |
| CB | CA | HA | 105.0° | 109.5° |
| CA | CB | CG2 | 110.5° | 109.5° |
| CA | CB | CG1 | 111.7° | 109.5° |
| CA | CB | HB | 104.2° | 109.5° |
| CG2 | CB | CG1 | 120.2° | 109.5° |
| CG2 | CB | HB | 104.2° | 109.4° |
| CB | CG2 | HG2 | 109.5° | 109.4° |
| CB | CG2 | HG2A | 109.5° | 109.5° |
| CB | CG2 | HG2B | 109.5° | 109.5° |
| CG1 | CB | HB | 104.3° | 109.5° |
| CB | CG1 | CD1 | 111.7° | 109.5° |
| CB | CG1 | HG1 | 108.9° | 109.5° |
| CB | CG1 | HG1A | 108.9° | 109.5° |
| C02 | C01 | H01 | 109.5° | 109.5° |
| C02 | C01 | H01A | 109.5° | 109.5° |
| C02 | C01 | H01B | 109.5° | 109.5° |
| C01 | C02 | C03 | 111.0° | 109.5° |
| C01 | C02 | H02 | 109.1° | 109.5° |
| C01 | C02 | H02A | 109.1° | 109.5° |
| H01 | C01 | H01A | 109.5° | 109.4° |
| H01 | C01 | H01B | 109.5° | 109.4° |
| H01A | C01 | H01B | 109.4° | 109.4° |
| C03 | C02 | H02 | 109.1° | 109.5° |
| C03 | C02 | H02A | 109.1° | 109.5° |
| C02 | C03 | C04 | 124.7° | 120.0° |
| C02 | C03 | H03 | 117.7° | 120.0° |
| H02 | C02 | H02A | 109.5° | 109.4° |
| C04 | C03 | H03 | 117.6° | 120.0° |
| C03 | C04 | C05 | 120.7° | 120.0° |
| C03 | C04 | H04 | 119.6° | 120.0° |
| C05 | C04 | H04 | 119.7° | 120.0° |
| C04 | C05 | C06 | 110.5° | 109.5° |
| C04 | C05 | H05 | 109.2° | 109.5° |
| C04 | C05 | H05A | 109.2° | 109.5° |
| C06 | C05 | H05 | 109.2° | 109.5° |
| C06 | C05 | H05A | 109.2° | 109.5° |
| C05 | C06 | C11 | 121.3° | 110.0° |
| C05 | C06 | C07 | 111.8° | 110.0° |
| C05 | C06 | H06 | 109.2° | 110.0° |
| H05 | C05 | H05A | 109.5° | 109.4° |
| C11 | C06 | C07 | 94.8° | 106.9° |
| C11 | C06 | H06 | 109.1° | 110.0° |
| C06 | C11 | C10 | 114.5° | 103.7° |
| C06 | C11 | C12 | 113.3° | 110.5° |
| C06 | C11 | H11 | 104.4° | 110.6° |
| C07 | C06 | H06 | 109.6° | 110.0° |
| C06 | C07 | C09 | 117.1° | 107.3° |
| C07 | C09 | C10 | 104.4° | 104.4° |
| C07 | C09 | H09 | 110.7° | 110.4° |
| C07 | C09 | H09A | 110.7° | 110.4° |
| C10 | C09 | H09 | 110.8° | 110.5° |
| C10 | C09 | H09A | 110.7° | 110.5° |
| C09 | C10 | C11 | 101.4° | 102.3° |
| C09 | C10 | H10 | 111.5° | 110.8° |
| C09 | C10 | H10A | 111.4° | 110.9° |
| H09 | C09 | H09A | 109.5° | 110.4° |
| C11 | C10 | H10 | 111.4° | 110.8° |
| C11 | C10 | H10A | 111.4° | 111.0° |
| C10 | C11 | C12 | 114.3° | 110.6° |
| C10 | C11 | H11 | 104.3° | 110.6° |
| H10 | C10 | H10A | 109.5° | 110.7° |
| C12 | C11 | H11 | 104.4° | 110.6° |
| C11 | C12 | C13 | 108.8° | 109.4° |
| C11 | C12 | H12 | 109.6° | 109.5° |
| C11 | C12 | H12A | 109.7° | 109.5° |
| C13 | C12 | H12 | 109.7° | 109.4° |
| C13 | C12 | H12A | 109.6° | 109.4° |
| C12 | C13 | O14 | 122.4° | 120.0° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| CG1 | CD1 | HD1 | 109.5° | 109.5° |
| CG1 | CD1 | HD1A | 109.5° | 109.5° |
| CG1 | CD1 | HD1B | 109.5° | 109.5° |
| CD1 | CG1 | HG1 | 108.9° | 109.4° |
| CD1 | CG1 | HG1A | 108.9° | 109.5° |
| HD1 | CD1 | HD1A | 109.4° | 109.5° |
| HD1 | CD1 | HD1B | 109.5° | 109.5° |
| HD1A | CD1 | HD1B | 109.5° | 109.4° |
| HG1 | CG1 | HG1A | 109.5° | 109.5° |
| HG2 | CG2 | HG2A | 109.5° | 109.4° |
| HG2 | CG2 | HG2B | 109.5° | 109.5° |
| HG2A | CG2 | HG2B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C | O2 | CA | 180.0° | 179.6° |
| O1 | C | CA | N | 124.1° | 0.4° |
| O1 | C | O2 | HO2 | 0.0° | 0.4° |
| O1 | C | CA | CB | 104.5° | 120.3° |
| O1 | C | CA | HA | 10.7° | 119.7° |
| O2 | C | CA | N | 56.0° | 180.0° |
| O2 | C | CA | CB | 75.4° | 60.0° |
| O2 | C | CA | HA | 169.3° | 59.9° |
| C | CA | N | CB | 131.5° | 119.9° |
| C | CA | N | HA | 113.0° | 120.1° |
| C | CA | N | C13 | 93.4° | 85.0° |
| C | CA | N | HN | 86.6° | 94.9° |
| CA | C | O2 | HO2 | 180.0° | 180.0° |
| C | CA | CB | HA | 115.4° | 120.0° |
| C | CA | CB | CG2 | 53.8° | 55.0° |
| C | CA | CB | CG1 | 169.6° | 65.0° |
| C | CA | CB | HB | 57.6° | 175.0° |
| CA | N | C13 | HN | 180.0° | 180.0° |
| N | CA | CB | HA | 116.1° | 120.0° |
| N | CA | CB | CG2 | 177.7° | 65.0° |
| N | CA | CB | CG1 | 41.1° | 175.0° |
| N | CA | CB | HB | 70.9° | 55.0° |
| CA | N | C13 | C12 | 180.0° | 180.0° |
| CA | N | C13 | O14 | 0.1° | 0.0° |
| C13 | N | CA | CB | 135.2° | 155.0° |
| C13 | N | CA | HA | 19.6° | 35.0° |
| N | C13 | C12 | C11 | 161.3° | 180.0° |
| N | C13 | C12 | O14 | 180.0° | 180.0° |
| N | C13 | C12 | H12 | 78.8° | 60.0° |
| N | C13 | C12 | H12A | 41.4° | 60.0° |
| HN | N | CA | CB | 44.8° | 25.0° |
| HN | N | CA | HA | 160.4° | 145.0° |
| HN | N | C13 | C12 | 0.0° | 0.0° |
| HN | N | C13 | O14 | 179.9° | 180.0° |
| O3 | C07 | C06 | C05 | 74.3° | 61.0° |
| O3 | C07 | C06 | C11 | 159.2° | 179.7° |
| O3 | C07 | C06 | C09 | 179.9° | 180.0° |
| O3 | C07 | C06 | H06 | 46.9° | 60.2° |
| O3 | C07 | C09 | C10 | 172.8° | 156.2° |
| O3 | C07 | C09 | H09 | 53.6° | 37.5° |
| O3 | C07 | C09 | H09A | 68.0° | 84.9° |
| CA | CB | CG2 | CG1 | 132.4° | 120.0° |
| CA | CB | CG2 | HB | 111.4° | 120.0° |
| CA | CB | CG1 | HB | 112.0° | 120.0° |
| CA | CB | CG1 | CD1 | 48.0° | 175.0° |
| CA | CB | CG1 | HG1 | 72.3° | 65.0° |
| CA | CB | CG1 | HG1A | 168.4° | 55.0° |
| CA | CB | CG2 | HG2 | 180.0° | 180.0° |
| CA | CB | CG2 | HG2A | 60.0° | 60.0° |
| CA | CB | CG2 | HG2B | 60.0° | 60.1° |
| HA | CA | CB | CG2 | 61.6° | 175.0° |
| HA | CA | CB | CG1 | 75.0° | 55.0° |
| HA | CA | CB | HB | 173.0° | 65.0° |
| CG2 | CB | CG1 | HB | 116.1° | 120.0° |
| CG2 | CB | CG1 | CD1 | 83.8° | 65.0° |
| CG2 | CB | CG1 | HG1 | 155.8° | 55.0° |
| CG2 | CB | CG1 | HG1A | 36.5° | 175.0° |
| CB | CG2 | HG2 | HG2A | 120.0° | 120.0° |
| CB | CG2 | HG2 | HG2B | 120.0° | 119.9° |
| CB | CG2 | HG2A | HG2B | 120.0° | 120.0° |
| CB | CG1 | CD1 | HG1 | 120.3° | 120.0° |
| CB | CG1 | CD1 | HG1A | 120.3° | 120.0° |
| CB | CG1 | CD1 | HD1 | 180.0° | 60.0° |
| CB | CG1 | CD1 | HD1A | 60.0° | 60.0° |
| CB | CG1 | CD1 | HD1B | 60.0° | 180.0° |
| CB | CG1 | HG1 | HG1A | 118.9° | 120.0° |
| CG1 | CB | CG2 | HG2 | 47.6° | 60.0° |
| CG1 | CB | CG2 | HG2A | 167.6° | 180.0° |
| CG1 | CB | CG2 | HG2B | 72.4° | 59.9° |
| HB | CB | CG1 | CD1 | 160.0° | 55.0° |
| HB | CB | CG1 | HG1 | 39.7° | 175.0° |
| HB | CB | CG1 | HG1A | 79.6° | 65.0° |
| HB | CB | CG2 | HG2 | 68.6° | 60.0° |
| HB | CB | CG2 | HG2A | 51.4° | 60.0° |
| HB | CB | CG2 | HG2B | 171.4° | 179.9° |
| C02 | C01 | H01 | H01A | 120.0° | 120.0° |
| C02 | C01 | H01 | H01B | 120.0° | 120.1° |
| C02 | C01 | H01A | H01B | 120.0° | 120.0° |
| C01 | C02 | C03 | H02 | 120.2° | 120.0° |
| C01 | C02 | C03 | H02A | 120.2° | 120.0° |
| C01 | C02 | H02 | H02A | 119.3° | 120.0° |
| C01 | C02 | C03 | C04 | 174.3° | 127.6° |
| C01 | C02 | C03 | H03 | 5.7° | 52.4° |
| H01 | C01 | H01A | H01B | 120.0° | 119.9° |
| H01 | C01 | C02 | C03 | 180.0° | 60.0° |
| H01 | C01 | C02 | H02 | 59.8° | 60.0° |
| H01 | C01 | C02 | H02A | 59.7° | 180.0° |
| H01A | C01 | C02 | C03 | 60.0° | 60.0° |
| H01A | C01 | C02 | H02 | 60.2° | NaN° |
| H01A | C01 | C02 | H02A | 179.8° | 60.0° |
| H01B | C01 | C02 | C03 | 60.0° | 180.0° |
| H01B | C01 | C02 | H02 | 179.8° | 60.0° |
| H01B | C01 | C02 | H02A | 60.3° | 60.0° |
| C03 | C02 | H02 | H02A | 119.3° | 120.0° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.0° | 7.6° |
| C02 | C03 | C04 | H04 | 180.0° | 172.4° |
| H02 | C02 | C03 | C04 | 54.1° | 7.6° |
| H02 | C02 | C03 | H03 | 125.9° | 172.3° |
| H02A | C02 | C03 | C04 | 65.4° | 112.4° |
| H02A | C02 | C03 | H03 | 114.6° | 67.7° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 171.5° | 126.2° |
| C03 | C04 | C05 | H05 | 68.4° | 113.7° |
| C03 | C04 | C05 | H05A | 51.3° | 6.2° |
| H03 | C03 | C04 | C05 | 180.0° | 172.5° |
| H03 | C03 | C04 | H04 | 0.0° | 7.5° |
| C04 | C05 | C06 | H05 | 120.1° | 120.0° |
| C04 | C05 | C06 | H05A | 120.1° | 120.0° |
| C04 | C05 | H05 | H05A | 119.6° | 120.0° |
| C04 | C05 | C06 | C11 | 176.1° | 176.1° |
| C04 | C05 | C06 | C07 | 65.6° | 66.4° |
| C04 | C05 | C06 | H06 | 55.9° | 54.8° |
| H04 | C04 | C05 | C06 | 8.5° | 53.7° |
| H04 | C04 | C05 | H05 | 111.6° | 66.3° |
| H04 | C04 | C05 | H05A | 128.7° | 173.7° |
| C06 | C05 | H05 | H05A | 119.5° | 120.0° |
| C05 | C06 | C11 | C07 | 119.2° | 119.3° |
| C05 | C06 | C11 | H06 | 128.1° | 121.3° |
| C05 | C06 | C07 | H06 | 121.2° | 121.2° |
| C05 | C06 | C07 | C09 | 105.8° | 119.0° |
| C05 | C06 | C11 | C10 | 91.1° | 142.5° |
| C05 | C06 | C11 | C12 | 135.4° | 99.0° |
| C05 | C06 | C11 | H11 | 22.4° | 23.9° |
| H05 | C05 | C06 | C11 | 55.9° | 63.9° |
| H05 | C05 | C06 | C07 | 54.6° | 53.6° |
| H05 | C05 | C06 | H06 | 176.0° | 174.8° |
| H05A | C05 | C06 | C11 | 63.8° | 56.1° |
| H05A | C05 | C06 | C07 | 174.3° | 173.5° |
| H05A | C05 | C06 | H06 | 64.3° | 65.2° |
| C11 | C06 | C07 | H06 | 112.3° | 119.4° |
| C11 | C06 | C07 | C09 | 20.7° | 0.3° |
| C06 | C11 | C10 | C09 | 26.0° | 37.1° |
| C06 | C11 | C10 | C12 | 133.0° | 118.5° |
| C06 | C11 | C10 | H11 | 113.5° | 118.6° |
| C06 | C11 | C10 | H10 | 144.7° | 81.1° |
| C06 | C11 | C10 | H10A | 92.7° | 155.4° |
| C06 | C11 | C12 | H11 | 113.0° | 122.9° |
| C06 | C11 | C12 | C13 | 62.2° | 175.0° |
| C06 | C11 | C12 | H12 | 57.7° | 55.1° |
| C06 | C11 | C12 | H12A | 177.9° | 65.0° |
| C06 | C07 | C09 | C10 | 7.1° | 23.8° |
| C06 | C07 | C09 | H09 | 126.3° | 142.6° |
| C06 | C07 | C09 | H09A | 112.1° | 95.1° |
| C07 | C06 | C11 | C10 | 28.2° | 23.1° |
| C07 | C06 | C11 | C12 | 105.3° | 141.7° |
| C07 | C06 | C11 | H11 | 141.6° | 95.4° |
| H06 | C06 | C07 | C09 | 133.0° | 119.8° |
| H06 | C06 | C11 | C10 | 140.9° | 96.3° |
| H06 | C06 | C11 | C12 | 7.4° | 22.3° |
| H06 | C06 | C11 | H11 | 105.7° | 145.2° |
| C07 | C09 | C10 | H09 | 119.2° | 118.7° |
| C07 | C09 | C10 | H09A | 119.2° | 118.8° |
| C07 | C09 | H09 | H09A | 122.3° | 122.4° |
| C07 | C09 | C10 | C11 | 10.6° | 37.6° |
| C07 | C09 | C10 | H10 | 129.3° | 80.5° |
| C07 | C09 | C10 | H10A | 108.1° | 156.1° |
| C10 | C09 | H09 | H09A | 122.3° | 122.6° |
| C09 | C10 | C11 | H10 | 118.7° | 118.2° |
| C09 | C10 | C11 | H10A | 118.7° | 118.3° |
| C09 | C10 | H10 | H10A | 123.8° | 123.5° |
| C09 | C10 | C11 | C12 | 107.0° | 155.6° |
| C09 | C10 | C11 | H11 | 139.6° | 81.5° |
| H09 | C09 | C10 | C11 | 108.6° | 156.3° |
| H09 | C09 | C10 | H10 | 10.1° | 38.2° |
| H09 | C09 | C10 | H10A | 132.7° | 85.2° |
| H09A | C09 | C10 | C11 | 129.8° | 81.2° |
| H09A | C09 | C10 | H10 | 111.5° | 160.7° |
| H09A | C09 | C10 | H10A | 11.1° | 37.3° |
| C11 | C10 | H10 | H10A | 123.7° | 123.6° |
| C10 | C11 | C12 | H11 | 113.4° | 122.8° |
| C10 | C11 | C12 | C13 | 164.2° | 70.7° |
| C10 | C11 | C12 | H12 | 75.9° | 169.4° |
| C10 | C11 | C12 | H12A | 44.3° | 49.3° |
| H10 | C10 | C11 | C12 | 11.7° | 37.4° |
| H10 | C10 | C11 | H11 | 101.7° | 160.3° |
| H10A | C10 | C11 | C12 | 134.3° | 86.1° |
| H10A | C10 | C11 | H11 | 20.9° | 36.8° |
| C11 | C12 | C13 | H12 | 119.9° | 120.0° |
| C11 | C12 | C13 | H12A | 119.9° | 120.0° |
| C11 | C12 | H12 | H12A | 120.3° | 120.1° |
| C11 | C12 | C13 | O14 | 18.7° | 0.0° |
| H11 | C11 | C12 | C13 | 50.8° | 52.2° |
| H11 | C11 | C12 | H12 | 170.7° | 67.8° |
| H11 | C11 | C12 | H12A | 69.1° | 172.1° |
| C13 | C12 | H12 | H12A | 120.3° | 120.0° |
| H12 | C12 | C13 | O14 | 101.2° | 120.0° |
| H12A | C12 | C13 | O14 | 138.6° | 120.0° |
| CG1 | CD1 | HD1 | HD1A | 120.0° | 120.0° |
| CG1 | CD1 | HD1 | HD1B | 120.0° | 120.1° |
| CG1 | CD1 | HD1A | HD1B | 120.0° | 120.0° |
| CD1 | CG1 | HG1 | HG1A | 119.0° | 120.0° |
| HD1 | CD1 | HD1A | HD1B | 120.0° | 120.0° |
| HD1 | CD1 | CG1 | HG1 | 59.7° | 180.0° |
| HD1 | CD1 | CG1 | HG1A | 59.7° | 60.0° |
| HD1A | CD1 | CG1 | HG1 | 179.7° | 60.0° |
| HD1A | CD1 | CG1 | HG1A | 60.3° | NaN° |
| HD1B | CD1 | CG1 | HG1 | 60.3° | 60.0° |
| HD1B | CD1 | CG1 | HG1A | 179.7° | 60.0° |
| HG2 | CG2 | HG2A | HG2B | 120.0° | 120.0° |
