JOP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.57Å | |
| C13 | C14 | sing | 1.56Å | 1.51Å | |
| C13 | C12 | sing | 1.54Å | 1.55Å | |
| C14 | C15 | sing | 1.57Å | 1.67Å | |
| C14 | C09 | sing | 1.56Å | 1.53Å | |
| C04 | N05 | sing | 1.46Å | 1.44Å | |
| C04 | C02 | sing | 1.53Å | 1.58Å | |
| N05 | C06 | sing | 1.35Å | 1.39Å | |
| C02 | O03 | sing | 1.43Å | 1.47Å | |
| C06 | N08 | sing | 1.35Å | 1.31Å | |
| C06 | S07 | doub | 1.71Å | 1.66Å | |
| C12 | C11 | sing | 1.56Å | 1.49Å | |
| N08 | C09 | sing | 1.46Å | 1.41Å | |
| C15 | C11 | sing | 1.57Å | 1.62Å | |
| C09 | C10 | sing | 1.55Å | 1.63Å | |
| C11 | C10 | sing | 1.56Å | 1.56Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| O03 | H031 | sing | 0.97Å | 0.95Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C04 | 115.6° | 109.4° |
| C01 | C02 | O03 | 110.6° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 107.2° | 109.5° |
| C14 | C13 | C12 | 108.5° | 104.8° |
| C13 | C14 | C15 | 99.1° | 100.5° |
| C13 | C14 | C09 | 109.6° | 104.5° |
| C14 | C13 | H132 | 109.7° | 110.4° |
| C14 | C13 | H131 | 109.7° | 110.4° |
| C13 | C14 | H141 | 115.6° | 115.9° |
| C13 | C12 | C11 | 102.9° | 104.6° |
| C12 | C13 | H132 | 109.7° | 110.4° |
| C12 | C13 | H131 | 109.7° | 110.3° |
| C13 | C12 | H121 | 111.1° | 110.4° |
| C13 | C12 | H122 | 111.1° | 110.4° |
| C15 | C14 | C09 | 101.8° | 100.6° |
| C14 | C15 | C11 | 92.4° | 96.0° |
| C14 | C15 | H152 | 113.5° | 112.0° |
| C14 | C15 | H151 | 113.6° | 112.2° |
| C15 | C14 | H141 | 113.2° | 116.3° |
| C14 | C09 | N08 | 117.8° | 110.4° |
| C14 | C09 | C10 | 98.0° | 104.7° |
| C14 | C09 | H091 | 108.1° | 110.5° |
| C09 | C14 | H141 | 115.5° | 116.6° |
| N05 | C04 | C02 | 116.5° | 109.4° |
| C04 | N05 | C06 | 125.0° | 120.0° |
| N05 | C04 | H042 | 107.7° | 109.5° |
| N05 | C04 | H041 | 107.7° | 109.5° |
| C04 | N05 | H051 | 117.5° | 120.1° |
| C04 | C02 | O03 | 107.7° | 109.5° |
| C04 | C02 | H021 | 107.1° | 109.4° |
| C02 | C04 | H042 | 107.7° | 109.4° |
| C02 | C04 | H041 | 107.7° | 109.5° |
| N05 | C06 | N08 | 123.9° | 120.0° |
| N05 | C06 | S07 | 117.6° | 120.0° |
| C06 | N05 | H051 | 117.5° | 120.0° |
| O03 | C02 | H021 | 108.4° | 109.5° |
| C02 | O03 | H031 | 109.5° | 114.0° |
| N08 | C06 | S07 | 118.5° | 120.0° |
| C06 | N08 | C09 | 127.4° | 120.0° |
| C06 | N08 | H081 | 116.3° | 120.0° |
| C12 | C11 | C15 | 100.5° | 100.6° |
| C12 | C11 | C10 | 106.8° | 104.4° |
| C12 | C11 | H111 | 117.2° | 116.6° |
| C11 | C12 | H121 | 111.1° | 110.4° |
| C11 | C12 | H122 | 111.1° | 110.3° |
| N08 | C09 | C10 | 115.3° | 110.4° |
| C09 | N08 | H081 | 116.3° | 120.0° |
| N08 | C09 | H091 | 109.7° | 110.4° |
| C15 | C11 | C10 | 98.9° | 100.7° |
| C11 | C15 | H152 | 113.6° | 112.0° |
| C11 | C15 | H151 | 113.6° | 112.0° |
| C15 | C11 | H111 | 115.0° | 116.2° |
| C09 | C10 | C11 | 109.4° | 104.7° |
| C09 | C10 | H102 | 109.5° | 110.5° |
| C09 | C10 | H101 | 109.5° | 110.4° |
| C10 | C09 | H091 | 107.0° | 110.4° |
| C11 | C10 | H102 | 109.5° | 110.4° |
| C11 | C10 | H101 | 109.5° | 110.3° |
| C10 | C11 | H111 | 115.9° | 116.0° |
| H102 | C10 | H101 | 109.5° | 110.4° |
| H132 | C13 | H131 | 109.5° | 110.4° |
| H152 | C15 | H151 | 109.5° | 111.8° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C04 | N05 | 115.3° | 180.0° |
| C01 | C02 | C04 | O03 | 124.3° | 120.0° |
| C01 | C02 | C04 | H021 | 119.3° | 120.0° |
| C01 | C02 | O03 | H021 | 117.2° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | O03 | H031 | 180.0° | 60.0° |
| C01 | C02 | C04 | H042 | 123.7° | 60.0° |
| C01 | C02 | C04 | H041 | 5.7° | 60.0° |
| C14 | C13 | C12 | H132 | 119.9° | 118.9° |
| C14 | C13 | C12 | H131 | 119.8° | 118.8° |
| C13 | C14 | C15 | C09 | 112.4° | 107.1° |
| C13 | C14 | C15 | H141 | 123.0° | 126.0° |
| C13 | C14 | C09 | H141 | 132.7° | 129.4° |
| C14 | C13 | C12 | C11 | 9.1° | 0.1° |
| C13 | C14 | C09 | N08 | 63.9° | 48.6° |
| C13 | C14 | C15 | C11 | 50.2° | 53.6° |
| C13 | C14 | C09 | C10 | 60.2° | 70.2° |
| C14 | C13 | H132 | H131 | 120.4° | 122.3° |
| C13 | C14 | C15 | H152 | 66.8° | 170.2° |
| C13 | C14 | C15 | H151 | 167.3° | 63.2° |
| C13 | C14 | C09 | H091 | 171.1° | 170.9° |
| C14 | C13 | C12 | H121 | 128.0° | 118.8° |
| C14 | C13 | C12 | H122 | 109.8° | 118.8° |
| C12 | C13 | C14 | C15 | 27.7° | 33.8° |
| C12 | C13 | C14 | C09 | 78.4° | 70.2° |
| C13 | C12 | C11 | H121 | 119.0° | 118.8° |
| C13 | C12 | C11 | H122 | 118.9° | 118.8° |
| C13 | C12 | C11 | C15 | 43.4° | 33.8° |
| C13 | C12 | C11 | C10 | 59.3° | 70.2° |
| C12 | C13 | H132 | H131 | 120.5° | 122.3° |
| C13 | C12 | C11 | H111 | 168.7° | 160.4° |
| C13 | C12 | H121 | H122 | 123.1° | 122.4° |
| C12 | C13 | C14 | H141 | 148.9° | 160.0° |
| C15 | C14 | C09 | H141 | 123.0° | 126.7° |
| C14 | C15 | C11 | C12 | 57.9° | 53.6° |
| C15 | C14 | C09 | N08 | 168.2° | 152.5° |
| C14 | C15 | C11 | H152 | 117.0° | 116.6° |
| C14 | C15 | C11 | H151 | 117.0° | 116.9° |
| C15 | C14 | C09 | C10 | 44.0° | 33.7° |
| C14 | C15 | C11 | C10 | 51.1° | 53.5° |
| C15 | C14 | C13 | H132 | 147.5° | 85.0° |
| C15 | C14 | C13 | H131 | 92.2° | 152.6° |
| C14 | C15 | H152 | H151 | 128.1° | 126.8° |
| C15 | C14 | C09 | H091 | 66.8° | 85.2° |
| C14 | C15 | C11 | H111 | 175.3° | 179.6° |
| C14 | C09 | N08 | C06 | 113.4° | 88.1° |
| C14 | C09 | N08 | C10 | 115.0° | 115.2° |
| C14 | C09 | N08 | H091 | 124.2° | 122.5° |
| C09 | C14 | C15 | C11 | 62.2° | 53.5° |
| C14 | C09 | C10 | H091 | 111.8° | 119.0° |
| C14 | C09 | C10 | C11 | 10.1° | 0.0° |
| C14 | C09 | C10 | H102 | 130.1° | 118.8° |
| C14 | C09 | C10 | H101 | 109.9° | 118.8° |
| C09 | C14 | C13 | H132 | 41.4° | 171.0° |
| C09 | C14 | C13 | H131 | 161.7° | 48.6° |
| C09 | C14 | C15 | H152 | 179.2° | 63.2° |
| C09 | C14 | C15 | H151 | 54.9° | 170.2° |
| C14 | C09 | N08 | H081 | 66.6° | 92.0° |
| N05 | C04 | C02 | H042 | 121.0° | 119.9° |
| N05 | C04 | C02 | H041 | 121.0° | 120.1° |
| C04 | N05 | C06 | H051 | 180.0° | 179.8° |
| N05 | C04 | C02 | O03 | 8.9° | 60.0° |
| C04 | N05 | C06 | N08 | 178.1° | 180.0° |
| C04 | N05 | C06 | S07 | 0.1° | 0.1° |
| N05 | C04 | C02 | H021 | 125.3° | 60.1° |
| N05 | C04 | H042 | H041 | 116.8° | 120.1° |
| C02 | C04 | N05 | C06 | 156.9° | 180.0° |
| C04 | C02 | O03 | H021 | 115.6° | 120.0° |
| C04 | C02 | C01 | H011 | 180.0° | 180.0° |
| C04 | C02 | C01 | H012 | 60.0° | 60.0° |
| C04 | C02 | C01 | H013 | 60.0° | 60.0° |
| C04 | C02 | O03 | H031 | 52.8° | 60.0° |
| C02 | C04 | H042 | H041 | 116.8° | 120.0° |
| C02 | C04 | N05 | H051 | 23.0° | 0.1° |
| N05 | C06 | N08 | S07 | 178.0° | 179.9° |
| N05 | C06 | N08 | C09 | 178.0° | 180.0° |
| C06 | N05 | C04 | H042 | 35.9° | 60.1° |
| C06 | N05 | C04 | H041 | 82.0° | 60.0° |
| N05 | C06 | N08 | H081 | 2.0° | 0.1° |
| O03 | C02 | C01 | H011 | 57.3° | 60.0° |
| O03 | C02 | C01 | H012 | 177.3° | 180.0° |
| O03 | C02 | C01 | H013 | 62.7° | 60.0° |
| O03 | C02 | C04 | H042 | 112.1° | 60.0° |
| O03 | C02 | C04 | H041 | 129.9° | 180.0° |
| C06 | N08 | C09 | H081 | 180.0° | 179.9° |
| C06 | N08 | C09 | C10 | 131.6° | 156.7° |
| N08 | C06 | N05 | H051 | 2.0° | 0.1° |
| C06 | N08 | C09 | H091 | 10.8° | 34.4° |
| S07 | C06 | N08 | C09 | 4.0° | 0.0° |
| S07 | C06 | N05 | H051 | 179.9° | 179.9° |
| S07 | C06 | N08 | H081 | 176.0° | 180.0° |
| C12 | C11 | C15 | C10 | 109.0° | 107.1° |
| C12 | C11 | C15 | H111 | 126.8° | 126.8° |
| C12 | C11 | C10 | C09 | 75.3° | 70.2° |
| C12 | C11 | C10 | H111 | 132.6° | 129.7° |
| C12 | C11 | C10 | H102 | 164.7° | 170.9° |
| C12 | C11 | C10 | H101 | 44.6° | 48.6° |
| C11 | C12 | C13 | H132 | 110.8° | 118.8° |
| C11 | C12 | C13 | H131 | 128.9° | 118.9° |
| C12 | C11 | C15 | H152 | 59.1° | 170.2° |
| C12 | C11 | C15 | H151 | 175.0° | 63.3° |
| C11 | C12 | H121 | H122 | 123.1° | 122.3° |
| N08 | C09 | C10 | H091 | 122.2° | 122.3° |
| N08 | C09 | C10 | C11 | 136.1° | 118.7° |
| N08 | C09 | C10 | H102 | 104.0° | 122.4° |
| N08 | C09 | C10 | H101 | 16.1° | 0.0° |
| N08 | C09 | C14 | H141 | 68.8° | 80.8° |
| C15 | C11 | C10 | C09 | 28.6° | 33.8° |
| C15 | C11 | C10 | H111 | 123.5° | 126.3° |
| C15 | C11 | C10 | H102 | 91.4° | 85.0° |
| C15 | C11 | C10 | H101 | 148.5° | 152.7° |
| C11 | C15 | H152 | H151 | 128.1° | 126.6° |
| C15 | C11 | C12 | H121 | 162.4° | 152.6° |
| C15 | C11 | C12 | H122 | 75.5° | 85.0° |
| C11 | C15 | C14 | H141 | 173.3° | 179.6° |
| C09 | C10 | C11 | H102 | 120.0° | 118.9° |
| C09 | C10 | C11 | H101 | 120.0° | 118.8° |
| C09 | C10 | H102 | H101 | 120.0° | 122.4° |
| C10 | C09 | N08 | H081 | 48.4° | 23.3° |
| C09 | C10 | C11 | H111 | 152.0° | 160.1° |
| C10 | C09 | C14 | H141 | 167.0° | 160.4° |
| C11 | C10 | H102 | H101 | 120.0° | 122.3° |
| C10 | C11 | C15 | H152 | 168.1° | 63.1° |
| C10 | C11 | C15 | H151 | 65.9° | 170.4° |
| C11 | C10 | C09 | H091 | 101.7° | 119.0° |
| C10 | C11 | C12 | H121 | 59.6° | 48.6° |
| C10 | C11 | C12 | H122 | 178.2° | 171.0° |
| H102 | C10 | C09 | H091 | 18.3° | 0.2° |
| H102 | C10 | C11 | H111 | 32.0° | 41.2° |
| H101 | C10 | C09 | H091 | 138.3° | 122.2° |
| H101 | C10 | C11 | H111 | 88.0° | 81.1° |
| H132 | C13 | C12 | H121 | 8.2° | 122.3° |
| H132 | C13 | C12 | H122 | 130.3° | 0.1° |
| H132 | C13 | C14 | H141 | 91.2° | 41.2° |
| H131 | C13 | C12 | H121 | 112.1° | 0.1° |
| H131 | C13 | C12 | H122 | 10.0° | 122.4° |
| H131 | C13 | C14 | H141 | 29.0° | 81.2° |
| H152 | C15 | C11 | H111 | 67.8° | 63.0° |
| H152 | C15 | C14 | H141 | 56.2° | 63.8° |
| H151 | C15 | C11 | H111 | 58.2° | 63.5° |
| H151 | C15 | C14 | H141 | 69.7° | 62.8° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 60.7° | 60.1° |
| H012 | C01 | C02 | H021 | 59.3° | 60.0° |
| H013 | C01 | C02 | H021 | 179.3° | 180.0° |
| H021 | C02 | O03 | H031 | 62.8° | 180.0° |
| H021 | C02 | C04 | H042 | 4.3° | 180.0° |
| H021 | C02 | C04 | H041 | 113.7° | 60.0° |
| H042 | C04 | N05 | H051 | 144.0° | 120.1° |
| H041 | C04 | N05 | H051 | 98.0° | 119.9° |
| H081 | N08 | C09 | H091 | 169.2° | 145.6° |
| H091 | C09 | C14 | H141 | 56.2° | 41.6° |
| H111 | C11 | C12 | H121 | 72.3° | 80.8° |
| H111 | C11 | C12 | H122 | 49.8° | 41.6° |
