JOA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C04 | sing | 1.53Å | 1.49Å | |
| C05 | C06 | sing | 1.53Å | 1.55Å | |
| O13 | S12 | doub | 1.42Å | 1.36Å | |
| C04 | C03 | sing | 1.52Å | 1.47Å | |
| C06 | N11 | sing | 1.47Å | 1.42Å | |
| C06 | C07 | sing | 1.53Å | 1.49Å | |
| O14 | S12 | doub | 1.42Å | 1.36Å | |
| S12 | N11 | sing | 1.66Å | 1.57Å | |
| S12 | C15 | sing | 1.81Å | 1.66Å | |
| N11 | C10 | sing | 1.46Å | 1.40Å | |
| C03 | O02 | sing | 1.43Å | 1.29Å | |
| C03 | C08 | sing | 1.52Å | 1.49Å | |
| O02 | C01 | sing | 1.43Å | 1.31Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| C10 | C09 | sing | 1.52Å | 1.54Å | |
| C08 | C09 | sing | 1.52Å | 1.45Å | |
| C09 | O16 | sing | 1.43Å | 1.33Å | |
| O16 | C17 | sing | 1.43Å | 1.36Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.11Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | 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 | |
| C03 | H031 | sing | 1.10Å | 1.10Å | |
| C04 | H041 | sing | 1.10Å | 1.10Å | |
| C04 | H042 | sing | 1.08Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.10Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.10Å | 1.10Å | |
| C09 | H091 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C05 | C06 | 113.1° | 111.0° |
| C05 | C04 | C03 | 109.9° | 111.9° |
| C05 | C04 | H041 | 109.3° | 108.0° |
| C05 | C04 | H042 | 109.4° | 110.8° |
| C04 | C05 | H051 | 108.5° | 109.5° |
| C04 | C05 | H052 | 108.6° | 109.4° |
| C05 | C06 | N11 | 113.1° | 110.5° |
| C05 | C06 | C07 | 109.2° | 109.0° |
| C06 | C05 | H051 | 108.5° | 109.4° |
| C06 | C05 | H052 | 108.5° | 109.3° |
| C05 | C06 | H061 | 107.5° | 109.5° |
| O13 | S12 | O14 | 117.0° | 121.0° |
| O13 | S12 | N11 | 106.7° | 104.3° |
| O13 | S12 | C15 | 105.1° | 110.6° |
| C04 | C03 | O02 | 113.4° | 109.3° |
| C04 | C03 | C08 | 110.7° | 112.6° |
| C04 | C03 | H031 | 107.9° | 108.8° |
| C03 | C04 | H041 | 109.4° | 108.0° |
| C03 | C04 | H042 | 109.3° | 111.1° |
| N11 | C06 | C07 | 109.7° | 109.1° |
| C06 | N11 | S12 | 116.0° | 119.4° |
| C06 | N11 | C10 | 114.4° | 121.2° |
| N11 | C06 | H061 | 109.1° | 109.4° |
| C06 | C07 | C08 | 108.5° | 108.1° |
| C07 | C06 | H061 | 108.2° | 109.3° |
| C06 | C07 | H072 | 109.7° | 109.7° |
| C06 | C07 | H071 | 109.7° | 109.8° |
| O14 | S12 | N11 | 114.4° | 104.3° |
| O14 | S12 | C15 | 105.8° | 110.5° |
| N11 | S12 | C15 | 107.1° | 104.5° |
| S12 | N11 | C10 | 122.6° | 119.4° |
| S12 | C15 | H151 | 109.5° | 109.4° |
| S12 | C15 | H152 | 109.5° | 109.5° |
| S12 | C15 | H153 | 109.5° | 109.5° |
| N11 | C10 | C09 | 120.5° | 112.4° |
| N11 | C10 | H102 | 106.7° | 111.0° |
| N11 | C10 | H101 | 106.7° | 107.8° |
| O02 | C03 | C08 | 106.4° | 109.4° |
| C03 | O02 | C01 | 107.0° | 114.0° |
| O02 | C03 | H031 | 110.6° | 108.0° |
| C03 | C08 | C07 | 113.9° | 110.6° |
| C03 | C08 | C09 | 99.7° | 112.0° |
| C08 | C03 | H031 | 107.7° | 108.7° |
| C03 | C08 | H081 | 110.7° | 108.1° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| C07 | C08 | C09 | 110.6° | 110.1° |
| C08 | C07 | H072 | 109.7° | 109.7° |
| C08 | C07 | H071 | 109.7° | 109.8° |
| C07 | C08 | H081 | 110.2° | 107.8° |
| C10 | C09 | C08 | 115.0° | 112.4° |
| C10 | C09 | O16 | 112.9° | 109.4° |
| C09 | C10 | H102 | 106.7° | 110.8° |
| C09 | C10 | H101 | 106.7° | 108.1° |
| C10 | C09 | H091 | 108.0° | 108.9° |
| C08 | C09 | O16 | 101.0° | 109.3° |
| C09 | C08 | H081 | 111.3° | 108.1° |
| C08 | C09 | H091 | 109.1° | 108.7° |
| C09 | O16 | C17 | 113.3° | 114.0° |
| O16 | C09 | H091 | 110.9° | 108.0° |
| O16 | C17 | H172 | 109.5° | 109.5° |
| O16 | C17 | H173 | 109.5° | 109.5° |
| O16 | C17 | H171 | 109.5° | 109.5° |
| H102 | C10 | H101 | 109.4° | 106.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.4° |
| H152 | C15 | H153 | 109.4° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.4° |
| H172 | C17 | H171 | 109.5° | 109.4° |
| H173 | C17 | H171 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 106.8° |
| H051 | C05 | H052 | 109.5° | 108.3° |
| H072 | C07 | H071 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C05 | C06 | H051 | 120.5° | 120.9° |
| C04 | C05 | C06 | H052 | 120.6° | 120.7° |
| C05 | C04 | C03 | H041 | 120.1° | 118.8° |
| C05 | C04 | C03 | H042 | 120.1° | 124.4° |
| C04 | C05 | C06 | N11 | 125.6° | 60.0° |
| C04 | C05 | C06 | C07 | 3.2° | 60.0° |
| C05 | C04 | C03 | O02 | 172.0° | 71.6° |
| C05 | C04 | C03 | C08 | 52.5° | 50.1° |
| C05 | C04 | C03 | H031 | 65.2° | 170.7° |
| C05 | C04 | H041 | H042 | 119.8° | 119.2° |
| C04 | C05 | H051 | H052 | 118.4° | 119.1° |
| C04 | C05 | C06 | H061 | 113.9° | 179.5° |
| C06 | C05 | C04 | C03 | 58.4° | 52.9° |
| C05 | C06 | N11 | C07 | 122.1° | 119.9° |
| C05 | C06 | N11 | H061 | 119.6° | 120.6° |
| C05 | C06 | C07 | H061 | 116.7° | 119.6° |
| C05 | C06 | N11 | S12 | 123.1° | 108.4° |
| C05 | C06 | N11 | C10 | 85.5° | 71.7° |
| C05 | C06 | C07 | C08 | 52.5° | 63.3° |
| C06 | C05 | C04 | H041 | 178.5° | 171.7° |
| C06 | C05 | C04 | H042 | 61.7° | 71.6° |
| C06 | C05 | H051 | H052 | 118.3° | 119.0° |
| C05 | C06 | C07 | H072 | 67.3° | 56.3° |
| C05 | C06 | C07 | H071 | 172.4° | 176.9° |
| O13 | S12 | N11 | C06 | 23.1° | 26.1° |
| O13 | S12 | O14 | N11 | 125.8° | 116.8° |
| O13 | S12 | O14 | C15 | 116.6° | 131.5° |
| O13 | S12 | N11 | C15 | 112.1° | 116.1° |
| O13 | S12 | N11 | C10 | 172.0° | 153.9° |
| O13 | S12 | C15 | H151 | 180.0° | 171.6° |
| O13 | S12 | C15 | H152 | 60.0° | 68.4° |
| O13 | S12 | C15 | H153 | 60.0° | 51.7° |
| C04 | C03 | O02 | C08 | 121.9° | 123.7° |
| C04 | C03 | O02 | H031 | 121.4° | 118.2° |
| C04 | C03 | C08 | H031 | 117.8° | 120.7° |
| C04 | C03 | O02 | C01 | 150.1° | 86.4° |
| C04 | C03 | C08 | C07 | 5.0° | 54.5° |
| C04 | C03 | C08 | C09 | 112.9° | 68.7° |
| C03 | C04 | H041 | H042 | 119.8° | 119.6° |
| C03 | C04 | C05 | H051 | 178.9° | 68.0° |
| C03 | C04 | C05 | H052 | 62.2° | 173.5° |
| C04 | C03 | C08 | H081 | 129.9° | 172.3° |
| N11 | C06 | C07 | H061 | 118.9° | 119.6° |
| C06 | N11 | S12 | O14 | 154.1° | 153.9° |
| C06 | N11 | S12 | C10 | 148.9° | 179.9° |
| C06 | N11 | S12 | C15 | 89.0° | 90.0° |
| N11 | C06 | C07 | C08 | 71.9° | 57.4° |
| C06 | N11 | C10 | C09 | 14.0° | 39.8° |
| C06 | N11 | C10 | H102 | 107.5° | 85.0° |
| C06 | N11 | C10 | H101 | 135.6° | 158.9° |
| N11 | C06 | C05 | H051 | 113.8° | 179.1° |
| N11 | C06 | C05 | H052 | 5.1° | 60.7° |
| N11 | C06 | C07 | H072 | 168.3° | 177.1° |
| N11 | C06 | C07 | H071 | 48.0° | 62.4° |
| C07 | C06 | N11 | S12 | 114.8° | 131.8° |
| C07 | C06 | N11 | C10 | 36.6° | 48.2° |
| C06 | C07 | C08 | C03 | 59.8° | 60.6° |
| C06 | C07 | C08 | H072 | 119.8° | 119.6° |
| C06 | C07 | C08 | H071 | 119.9° | 119.8° |
| C06 | C07 | C08 | C09 | 51.6° | 63.7° |
| C07 | C06 | C05 | H051 | 123.8° | 60.9° |
| C07 | C06 | C05 | H052 | 117.3° | 179.3° |
| C06 | C07 | H072 | H071 | 120.5° | 120.7° |
| C06 | C07 | C08 | H081 | 175.0° | 178.7° |
| O14 | S12 | N11 | C15 | 116.8° | 116.1° |
| O14 | S12 | N11 | C10 | 57.0° | 26.0° |
| O14 | S12 | C15 | H151 | 55.6° | 51.7° |
| O14 | S12 | C15 | H152 | 175.6° | 68.3° |
| O14 | S12 | C15 | H153 | 64.4° | 171.6° |
| S12 | N11 | C10 | C09 | 163.3° | 140.1° |
| S12 | N11 | C10 | H102 | 41.8° | 95.1° |
| S12 | N11 | C10 | H101 | 75.1° | 21.1° |
| N11 | S12 | C15 | H151 | 66.8° | 60.0° |
| N11 | S12 | C15 | H152 | 53.2° | 180.0° |
| N11 | S12 | C15 | H153 | 173.2° | 60.0° |
| S12 | N11 | C06 | H061 | 3.5° | 12.2° |
| C15 | S12 | N11 | C10 | 59.9° | 90.0° |
| S12 | C15 | H151 | H152 | 120.0° | 120.1° |
| S12 | C15 | H151 | H153 | 120.0° | 119.9° |
| S12 | C15 | H152 | H153 | 120.0° | 120.0° |
| N11 | C10 | C09 | H102 | 121.6° | 124.8° |
| N11 | C10 | C09 | H101 | 121.5° | 118.9° |
| N11 | C10 | C09 | C08 | 32.3° | 41.5° |
| N11 | C10 | C09 | O16 | 147.4° | 80.1° |
| N11 | C10 | H102 | H101 | 115.0° | 117.0° |
| C10 | N11 | C06 | H061 | 154.9° | 167.7° |
| N11 | C10 | C09 | H091 | 89.7° | 162.0° |
| O02 | C03 | C08 | H031 | 118.6° | 117.7° |
| O02 | C03 | C08 | C07 | 118.6° | 67.2° |
| O02 | C03 | C08 | C09 | 123.5° | 169.6° |
| C03 | O02 | C01 | H013 | 180.0° | 60.0° |
| C03 | O02 | C01 | H011 | 60.0° | 60.0° |
| C03 | O02 | C01 | H012 | 60.0° | 180.0° |
| O02 | C03 | C04 | H041 | 67.9° | 47.2° |
| O02 | C03 | C04 | H042 | 51.9° | 164.0° |
| O02 | C03 | C08 | H081 | 6.3° | 50.6° |
| C08 | C03 | O02 | C01 | 88.0° | 150.0° |
| C03 | C08 | C07 | C09 | 111.4° | 124.3° |
| C03 | C08 | C07 | H081 | 125.2° | 118.0° |
| C03 | C08 | C09 | C10 | 117.2° | 67.8° |
| C03 | C08 | C09 | H081 | 116.9° | 119.0° |
| C03 | C08 | C09 | O16 | 121.0° | 170.5° |
| C08 | C03 | C04 | H041 | 172.6° | 168.9° |
| C08 | C03 | C04 | H042 | 67.5° | 74.2° |
| C03 | C08 | C07 | H072 | 60.0° | 59.0° |
| C03 | C08 | C07 | H071 | 179.7° | 179.5° |
| C03 | C08 | C09 | H091 | 4.2° | 52.8° |
| O02 | C01 | H013 | H011 | 120.0° | 120.0° |
| O02 | C01 | H013 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | O02 | C03 | H031 | 28.7° | 31.8° |
| C07 | C08 | C09 | C10 | 3.1° | 55.7° |
| C07 | C08 | C09 | H081 | 122.9° | 117.5° |
| C07 | C08 | C09 | O16 | 118.7° | 66.0° |
| C07 | C08 | C03 | H031 | 122.8° | 175.1° |
| C08 | C07 | C06 | H061 | 169.2° | 177.0° |
| C08 | C07 | H072 | H071 | 120.5° | 120.6° |
| C07 | C08 | C09 | H091 | 124.5° | 176.3° |
| C10 | C09 | C08 | O16 | 121.8° | 121.7° |
| C10 | C09 | C08 | H091 | 121.4° | 120.6° |
| C10 | C09 | O16 | H091 | 121.3° | 118.4° |
| C10 | C09 | O16 | C17 | 97.6° | 90.0° |
| C09 | C10 | H102 | H101 | 115.0° | 117.3° |
| C10 | C09 | C08 | H081 | 126.0° | 173.2° |
| C08 | C09 | O16 | H091 | 115.5° | 118.1° |
| C08 | C09 | O16 | C17 | 139.1° | 146.5° |
| C08 | C09 | C10 | H102 | 89.3° | 83.3° |
| C08 | C09 | C10 | H101 | 153.8° | 160.4° |
| C09 | C08 | C03 | H031 | 4.9° | 51.9° |
| C09 | C08 | C07 | H072 | 171.4° | 176.7° |
| C09 | C08 | C07 | H071 | 68.3° | 56.2° |
| O16 | C09 | C10 | H102 | 25.8° | 155.0° |
| O16 | C09 | C10 | H101 | 91.1° | 38.8° |
| C09 | O16 | C17 | H172 | 180.0° | 60.0° |
| C09 | O16 | C17 | H173 | 60.0° | 180.0° |
| C09 | O16 | C17 | H171 | 60.0° | 60.0° |
| O16 | C09 | C08 | H081 | 4.2° | 51.5° |
| O16 | C17 | H172 | H173 | 120.0° | 120.0° |
| O16 | C17 | H172 | H171 | 120.0° | 120.0° |
| O16 | C17 | H173 | H171 | 120.0° | 120.0° |
| C17 | O16 | C09 | H091 | 23.6° | 28.4° |
| H102 | C10 | C09 | H091 | 148.7° | 37.2° |
| H101 | C10 | C09 | H091 | 31.8° | 79.1° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H172 | C17 | H173 | H171 | 120.0° | 119.9° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 54.9° | 70.5° |
| H031 | C03 | C04 | H042 | 174.8° | 46.4° |
| H031 | C03 | C08 | H081 | 112.3° | 67.1° |
| H041 | C04 | C05 | H051 | 61.0° | 50.8° |
| H041 | C04 | C05 | H052 | 57.9° | 67.7° |
| H042 | C04 | C05 | H051 | 58.9° | 167.5° |
| H042 | C04 | C05 | H052 | 177.8° | 49.0° |
| H051 | C05 | C06 | H061 | 6.7° | 58.6° |
| H052 | C05 | C06 | H061 | 125.6° | 59.8° |
| H061 | C06 | C07 | H072 | 49.4° | 63.4° |
| H061 | C06 | C07 | H071 | 70.9° | 57.2° |
| H072 | C07 | C08 | H081 | 65.1° | 59.0° |
| H071 | C07 | C08 | H081 | 55.2° | 61.5° |
| H081 | C08 | C09 | H091 | 112.6° | 66.2° |
