JPD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C10 | sing | 1.43Å | 1.45Å | |
| C09 | C10 | sing | 1.53Å | 1.50Å | |
| C09 | C08 | sing | 1.53Å | 1.54Å | |
| C12 | C10 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C10 | C05 | sing | 1.54Å | 1.53Å | |
| C08 | C07 | sing | 1.53Å | 1.51Å | |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C13 | C07 | sing | 1.53Å | 1.49Å | |
| C05 | C03 | sing | 1.53Å | 1.59Å | |
| C05 | N06 | sing | 1.48Å | 1.54Å | |
| C03 | O04 | sing | 1.43Å | 1.35Å | |
| C07 | N06 | sing | 1.48Å | 1.45Å | |
| N06 | C14 | sing | 1.35Å | 1.45Å | |
| C14 | O16 | sing | 1.35Å | 1.37Å | |
| C14 | O15 | doub | 1.22Å | 1.19Å | |
| O16 | C17 | sing | 1.45Å | 1.41Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| O04 | H041 | sing | 0.97Å | 0.95Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| O11 | H111 | sing | 0.97Å | 0.95Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C10 | C09 | 115.7° | 109.7° |
| O11 | C10 | C12 | 115.0° | 110.3° |
| O11 | C10 | C05 | 108.2° | 109.6° |
| C10 | O11 | H111 | 109.5° | 113.9° |
| C10 | C09 | C08 | 110.9° | 110.0° |
| C09 | C10 | C12 | 104.7° | 109.2° |
| C09 | C10 | C05 | 109.4° | 109.0° |
| C10 | C09 | H092 | 109.1° | 109.4° |
| C10 | C09 | H091 | 109.1° | 109.4° |
| C09 | C08 | C07 | 107.4° | 109.6° |
| C09 | C08 | H081 | 110.0° | 109.4° |
| C09 | C08 | H082 | 110.0° | 109.5° |
| C08 | C09 | H092 | 109.1° | 109.3° |
| C08 | C09 | H091 | 109.1° | 109.4° |
| C10 | C12 | C13 | 110.0° | 110.0° |
| C12 | C10 | C05 | 103.1° | 109.0° |
| C10 | C12 | H121 | 109.3° | 109.4° |
| C10 | C12 | H122 | 109.3° | 109.4° |
| C12 | C13 | C07 | 109.0° | 109.6° |
| C12 | C13 | H132 | 109.6° | 109.5° |
| C12 | C13 | H131 | 109.6° | 109.5° |
| C13 | C12 | H121 | 109.3° | 109.4° |
| C13 | C12 | H122 | 109.3° | 109.4° |
| C10 | C05 | C03 | 109.6° | 110.0° |
| C10 | C05 | N06 | 108.0° | 106.7° |
| C10 | C05 | H051 | 106.3° | 110.0° |
| C08 | C07 | C13 | 103.7° | 108.7° |
| C08 | C07 | N06 | 111.7° | 108.0° |
| C08 | C07 | H071 | 111.0° | 111.0° |
| C07 | C08 | H081 | 110.0° | 109.4° |
| C07 | C08 | H082 | 110.0° | 109.4° |
| C01 | C02 | C03 | 114.7° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C01 | C02 | H021 | 108.2° | 109.5° |
| C01 | C02 | H022 | 108.2° | 109.5° |
| C02 | C03 | C05 | 111.0° | 109.5° |
| C02 | C03 | O04 | 111.8° | 109.5° |
| C03 | C02 | H021 | 108.1° | 109.4° |
| C03 | C02 | H022 | 108.1° | 109.5° |
| C02 | C03 | H031 | 106.7° | 109.5° |
| C13 | C07 | N06 | 106.7° | 108.0° |
| C07 | C13 | H132 | 109.6° | 109.4° |
| C07 | C13 | H131 | 109.6° | 109.4° |
| C13 | C07 | H071 | 111.3° | 110.5° |
| C03 | C05 | N06 | 120.3° | 110.0° |
| C05 | C03 | O04 | 111.9° | 109.5° |
| C05 | C03 | H031 | 106.1° | 109.5° |
| C03 | C05 | H051 | 105.6° | 110.0° |
| C05 | N06 | C07 | 111.1° | 115.9° |
| C05 | N06 | C14 | 120.7° | 122.1° |
| N06 | C05 | H051 | 106.2° | 110.1° |
| O04 | C03 | H031 | 109.1° | 109.5° |
| C03 | O04 | H041 | 109.5° | 114.1° |
| C07 | N06 | C14 | 125.7° | 122.1° |
| N06 | C07 | H071 | 112.0° | 110.5° |
| N06 | C14 | O16 | 113.5° | 120.0° |
| N06 | C14 | O15 | 126.0° | 120.0° |
| O16 | C14 | O15 | 120.6° | 120.0° |
| C14 | O16 | C17 | 119.4° | 117.0° |
| O16 | C17 | H171 | 109.5° | 109.5° |
| O16 | C17 | H172 | 109.5° | 109.5° |
| O16 | C17 | H173 | 109.4° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.3° |
| H121 | C12 | H122 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C10 | C09 | C12 | 127.7° | 121.0° |
| O11 | C10 | C09 | C05 | 122.4° | 120.0° |
| O11 | C10 | C09 | C08 | 168.0° | 180.0° |
| O11 | C10 | C12 | C05 | 117.5° | 120.4° |
| O11 | C10 | C12 | C13 | 161.9° | 179.7° |
| O11 | C10 | C05 | C03 | 31.2° | 60.4° |
| O11 | C10 | C05 | N06 | 163.9° | 179.7° |
| O11 | C10 | C05 | H051 | 82.5° | 61.0° |
| O11 | C10 | C09 | H092 | 47.8° | 59.9° |
| O11 | C10 | C09 | H091 | 71.8° | 59.8° |
| O11 | C10 | C12 | H121 | 41.9° | 60.1° |
| O11 | C10 | C12 | H122 | 78.0° | 59.5° |
| C10 | C09 | C08 | H092 | 120.2° | 120.1° |
| C10 | C09 | C08 | H091 | 120.2° | 120.2° |
| C09 | C10 | C12 | C05 | 114.4° | 119.0° |
| C09 | C10 | C12 | C13 | 70.0° | 59.1° |
| C10 | C09 | C08 | C07 | 29.3° | 0.7° |
| C09 | C10 | C05 | C03 | 95.6° | 59.7° |
| C09 | C10 | C05 | N06 | 37.1° | 59.6° |
| C09 | C10 | C05 | H051 | 150.7° | 178.9° |
| C10 | C09 | C08 | H081 | 90.4° | 120.7° |
| C10 | C09 | C08 | H082 | 149.0° | 119.3° |
| C10 | C09 | H092 | H091 | 119.3° | 119.8° |
| C09 | C10 | O11 | H111 | 180.0° | 60.3° |
| C09 | C10 | C12 | H121 | 170.0° | 179.3° |
| C09 | C10 | C12 | H122 | 50.1° | 61.1° |
| C08 | C09 | C10 | C12 | 40.3° | 59.1° |
| C08 | C09 | C10 | C05 | 69.6° | 60.0° |
| C09 | C08 | C07 | H081 | 119.7° | 120.0° |
| C09 | C08 | C07 | H082 | 119.7° | 120.0° |
| C09 | C08 | C07 | C13 | 76.9° | 60.4° |
| C09 | C08 | C07 | N06 | 37.7° | 56.4° |
| C09 | C08 | C07 | H071 | 163.5° | 177.8° |
| C09 | C08 | H081 | H082 | 121.0° | 120.0° |
| C08 | C09 | H092 | H091 | 119.3° | 119.7° |
| C10 | C12 | C13 | H121 | 120.1° | 120.2° |
| C10 | C12 | C13 | H122 | 120.1° | 120.2° |
| C10 | C12 | C13 | C07 | 23.4° | 0.6° |
| C12 | C10 | C05 | C03 | 153.4° | 178.8° |
| C12 | C10 | C05 | N06 | 73.9° | 59.5° |
| C10 | C12 | C13 | H132 | 96.5° | 119.4° |
| C10 | C12 | C13 | H131 | 143.3° | 120.6° |
| C12 | C10 | C05 | H051 | 39.7° | 59.8° |
| C12 | C10 | C09 | H092 | 79.9° | 61.0° |
| C12 | C10 | C09 | H091 | 160.5° | 179.2° |
| C12 | C10 | O11 | H111 | 57.6° | 60.0° |
| C10 | C12 | H121 | H122 | 119.7° | 119.7° |
| C13 | C12 | C10 | C05 | 44.4° | 59.9° |
| C12 | C13 | C07 | C08 | 46.9° | 60.4° |
| C12 | C13 | C07 | H132 | 119.9° | 120.1° |
| C12 | C13 | C07 | H131 | 119.9° | 120.0° |
| C12 | C13 | C07 | N06 | 71.2° | 56.5° |
| C12 | C13 | H132 | H131 | 120.2° | 120.0° |
| C12 | C13 | C07 | H071 | 166.4° | 177.5° |
| C13 | C12 | H121 | H122 | 119.7° | 119.7° |
| C10 | C05 | C03 | C02 | 44.1° | 174.9° |
| C10 | C05 | C03 | N06 | 126.1° | 117.3° |
| C10 | C05 | C03 | H051 | 114.1° | 121.3° |
| C10 | C05 | N06 | H051 | 113.6° | 119.3° |
| C10 | C05 | C03 | O04 | 169.7° | 65.2° |
| C10 | C05 | N06 | C07 | 28.4° | 0.0° |
| C10 | C05 | N06 | C14 | 168.6° | 180.0° |
| C10 | C05 | C03 | H031 | 71.4° | 54.9° |
| C05 | C10 | C09 | H092 | 170.2° | 179.9° |
| C05 | C10 | C09 | H091 | 50.6° | 60.2° |
| C05 | C10 | O11 | H111 | 57.0° | 180.0° |
| C05 | C10 | C12 | H121 | 75.6° | 60.3° |
| C05 | C10 | C12 | H122 | 164.5° | 179.9° |
| C08 | C07 | C13 | N06 | 118.1° | 116.9° |
| C08 | C07 | C13 | H071 | 119.4° | 122.1° |
| C08 | C07 | N06 | C05 | 70.8° | 58.7° |
| C08 | C07 | N06 | H071 | 125.2° | 121.6° |
| C08 | C07 | N06 | C14 | 127.2° | 121.3° |
| C08 | C07 | C13 | H132 | 166.8° | 59.7° |
| C08 | C07 | C13 | H131 | 73.0° | 179.6° |
| C07 | C08 | H081 | H082 | 121.0° | 119.9° |
| C07 | C08 | C09 | H092 | 149.5° | 120.8° |
| C07 | C08 | C09 | H091 | 90.9° | 119.5° |
| C01 | C02 | C03 | H021 | 120.8° | 120.0° |
| C01 | C02 | C03 | H022 | 120.8° | 120.0° |
| C01 | C02 | C03 | C05 | 157.5° | 173.9° |
| C01 | C02 | C03 | O04 | 31.8° | 53.9° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 117.6° | 120.1° |
| C01 | C02 | C03 | H031 | 87.4° | 66.1° |
| C02 | C03 | C05 | O04 | 125.6° | 120.0° |
| C02 | C03 | C05 | H031 | 115.5° | 120.0° |
| C02 | C03 | C05 | N06 | 81.9° | 57.6° |
| C02 | C03 | O04 | H031 | 117.8° | 120.0° |
| C03 | C02 | C01 | H013 | 180.0° | 180.0° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C03 | C02 | H021 | H022 | 117.6° | 120.0° |
| C02 | C03 | O04 | H041 | 180.0° | 60.0° |
| C02 | C03 | C05 | H051 | 158.2° | 63.8° |
| C13 | C07 | N06 | C05 | 42.0° | 58.7° |
| C13 | C07 | N06 | H071 | 122.0° | 121.0° |
| C13 | C07 | N06 | C14 | 120.1° | 121.4° |
| C07 | C13 | H132 | H131 | 120.2° | 119.9° |
| C13 | C07 | C08 | H081 | 42.8° | 179.6° |
| C13 | C07 | C08 | H082 | 163.4° | 59.6° |
| C07 | C13 | C12 | H121 | 143.5° | 119.6° |
| C07 | C13 | C12 | H122 | 96.7° | 120.8° |
| C03 | C05 | N06 | H051 | 119.6° | 121.4° |
| C05 | C03 | O04 | H031 | 117.0° | 120.0° |
| C03 | C05 | N06 | C07 | 155.2° | 119.3° |
| C03 | C05 | N06 | C14 | 41.8° | 60.7° |
| C05 | C03 | C02 | H021 | 81.8° | 66.1° |
| C05 | C03 | C02 | H022 | 36.7° | 53.9° |
| C05 | C03 | O04 | H041 | 54.8° | 60.0° |
| N06 | C05 | C03 | O04 | 43.7° | 177.6° |
| C05 | N06 | C07 | C14 | 162.0° | 179.9° |
| C05 | N06 | C14 | O16 | 46.0° | 171.0° |
| C05 | N06 | C14 | O15 | 132.9° | 9.1° |
| N06 | C05 | C03 | H031 | 162.5° | 62.4° |
| C05 | N06 | C07 | H071 | 164.0° | 179.7° |
| O04 | C03 | C02 | H021 | 152.6° | 173.9° |
| O04 | C03 | C02 | H022 | 89.0° | 66.1° |
| O04 | C03 | C05 | H051 | 76.2° | 56.2° |
| C07 | N06 | C14 | O16 | 153.6° | 9.0° |
| C07 | N06 | C14 | O15 | 27.5° | 171.0° |
| N06 | C07 | C13 | H132 | 48.8° | 176.6° |
| N06 | C07 | C13 | H131 | 168.9° | 63.5° |
| C07 | N06 | C05 | H051 | 85.2° | 119.3° |
| N06 | C07 | C08 | H081 | 157.3° | 63.6° |
| N06 | C07 | C08 | H082 | 82.0° | 176.5° |
| N06 | C14 | O16 | O15 | 179.0° | 180.0° |
| N06 | C14 | O16 | C17 | 161.3° | 180.0° |
| C14 | N06 | C05 | H051 | 77.8° | 60.7° |
| C14 | N06 | C07 | H071 | 2.0° | 0.3° |
| C14 | O16 | C17 | H171 | 180.0° | 180.0° |
| C14 | O16 | C17 | H172 | 60.0° | 60.0° |
| C14 | O16 | C17 | H173 | 60.0° | 59.9° |
| O15 | C14 | O16 | C17 | 19.7° | 0.0° |
| O16 | C17 | H171 | H172 | 120.0° | 120.0° |
| O16 | C17 | H171 | H173 | 120.0° | 120.0° |
| O16 | C17 | H172 | H173 | 120.0° | 120.0° |
| H132 | C13 | C07 | H071 | 73.7° | 62.4° |
| H132 | C13 | C12 | H121 | 23.6° | 120.4° |
| H132 | C13 | C12 | H122 | 143.4° | 0.8° |
| H131 | C13 | C07 | H071 | 46.4° | 57.5° |
| H131 | C13 | C12 | H121 | 96.6° | 0.4° |
| H131 | C13 | C12 | H122 | 23.3° | 119.2° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H013 | C01 | C02 | H021 | 59.3° | 60.1° |
| H013 | C01 | C02 | H022 | 59.2° | 60.0° |
| H011 | C01 | C02 | H021 | 60.7° | 59.9° |
| H011 | C01 | C02 | H022 | 179.2° | 180.0° |
| H012 | C01 | C02 | H021 | 179.3° | 180.0° |
| H012 | C01 | C02 | H022 | 60.8° | 60.0° |
| H021 | C02 | C03 | H031 | 33.3° | 53.9° |
| H022 | C02 | C03 | H031 | 151.8° | 173.9° |
| H031 | C03 | O04 | H041 | 62.2° | 180.0° |
| H031 | C03 | C05 | H051 | 42.7° | 176.2° |
| H071 | C07 | C08 | H081 | 76.9° | 57.8° |
| H071 | C07 | C08 | H082 | 43.8° | 62.2° |
| H081 | C08 | C09 | H092 | 29.9° | 119.2° |
| H081 | C08 | C09 | H091 | 149.4° | 0.5° |
| H082 | C08 | C09 | H092 | 90.8° | 0.8° |
| H082 | C08 | C09 | H091 | 28.8° | 120.5° |
