JRP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | sing | 1.55Å | 1.50Å | |
| C14 | C13 | sing | 1.55Å | 1.50Å | |
| C15 | O16 | sing | 1.45Å | 1.37Å | |
| C13 | C10 | sing | 1.54Å | 1.56Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| O16 | C10 | sing | 1.43Å | 1.43Å | |
| C08 | C07 | doub | 1.38Å | 1.43Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.44Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.54Å | |
| C10 | C11 | sing | 1.54Å | 1.59Å | |
| C09 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C06 | C05 | doub | 1.38Å | 1.43Å | Aromatic |
| C11 | C02 | sing | 1.51Å | 1.50Å | |
| C04 | C05 | sing | 1.39Å | 1.45Å | Aromatic |
| C04 | N03 | sing | 1.39Å | 1.46Å | |
| C02 | N03 | sing | 1.34Å | 1.44Å | |
| C02 | O01 | doub | 1.21Å | 1.26Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 103.9° | 102.1° |
| C14 | C15 | O16 | 101.9° | 103.6° |
| C14 | C15 | H151 | 111.3° | 110.6° |
| C14 | C15 | H152 | 111.3° | 110.7° |
| C15 | C14 | H141 | 110.8° | 110.9° |
| C15 | C14 | H142 | 110.9° | 110.9° |
| C14 | C13 | C10 | 106.8° | 103.9° |
| C14 | C13 | C12 | 114.1° | 113.6° |
| C14 | C13 | H131 | 115.0° | 115.0° |
| C13 | C14 | H141 | 110.8° | 110.9° |
| C13 | C14 | H142 | 110.8° | 110.9° |
| C15 | O16 | C10 | 116.3° | 107.0° |
| O16 | C15 | H151 | 111.3° | 110.6° |
| O16 | C15 | H152 | 111.3° | 110.6° |
| C10 | C13 | C12 | 89.3° | 89.8° |
| C13 | C10 | O16 | 99.4° | 108.0° |
| C13 | C10 | C09 | 117.7° | 112.7° |
| C13 | C10 | C11 | 89.9° | 89.8° |
| C10 | C13 | H131 | 114.0° | 115.9° |
| C13 | C12 | C11 | 93.2° | 90.5° |
| C12 | C13 | H131 | 114.6° | 115.5° |
| C13 | C12 | H121 | 113.4° | 113.1° |
| C13 | C12 | H122 | 113.4° | 113.0° |
| O16 | C10 | C09 | 117.4° | 113.4° |
| O16 | C10 | C11 | 113.4° | 112.9° |
| C07 | C08 | C09 | 121.1° | 120.2° |
| C08 | C07 | C06 | 120.7° | 119.9° |
| C08 | C07 | H071 | 119.6° | 120.1° |
| C07 | C08 | H081 | 119.5° | 119.9° |
| C08 | C09 | C10 | 119.6° | 120.2° |
| C08 | C09 | C04 | 117.1° | 120.5° |
| C09 | C08 | H081 | 119.5° | 119.9° |
| C07 | C06 | C05 | 120.3° | 120.2° |
| C07 | C06 | H061 | 119.8° | 119.9° |
| C06 | C07 | H071 | 119.7° | 120.0° |
| C09 | C10 | C11 | 115.0° | 117.4° |
| C10 | C09 | C04 | 123.3° | 119.3° |
| C10 | C11 | C12 | 87.6° | 89.8° |
| C10 | C11 | C02 | 115.5° | 116.2° |
| C10 | C11 | H111 | 112.8° | 112.6° |
| C09 | C04 | C05 | 122.8° | 119.0° |
| C09 | C04 | N03 | 122.0° | 122.2° |
| C12 | C11 | C02 | 110.4° | 111.2° |
| C12 | C11 | H111 | 113.6° | 113.0° |
| C11 | C12 | H121 | 113.4° | 113.1° |
| C11 | C12 | H122 | 113.4° | 113.0° |
| C06 | C05 | C04 | 118.1° | 120.3° |
| C06 | C05 | H051 | 121.0° | 119.9° |
| C05 | C06 | H061 | 119.9° | 119.9° |
| C11 | C02 | N03 | 124.6° | 120.0° |
| C11 | C02 | O01 | 120.5° | 120.0° |
| C02 | C11 | H111 | 114.3° | 112.1° |
| C05 | C04 | N03 | 115.2° | 118.8° |
| C04 | C05 | H051 | 120.9° | 119.9° |
| C04 | N03 | C02 | 118.8° | 124.9° |
| C04 | N03 | H031 | 120.6° | 117.6° |
| N03 | C02 | O01 | 114.8° | 120.0° |
| C02 | N03 | H031 | 120.6° | 117.5° |
| H151 | C15 | H152 | 109.5° | 110.6° |
| H121 | C12 | H122 | 109.4° | 112.4° |
| H141 | C14 | H142 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H141 | 119.1° | 118.2° |
| C15 | C14 | C13 | H142 | 119.1° | 118.2° |
| C14 | C15 | O16 | H151 | 118.8° | 118.5° |
| C14 | C15 | O16 | H152 | 118.7° | 118.6° |
| C15 | C14 | C13 | C10 | 20.6° | 21.5° |
| C15 | C14 | C13 | C12 | 76.3° | 117.5° |
| C14 | C15 | O16 | C10 | 35.0° | 39.1° |
| C15 | C14 | C13 | H131 | 148.2° | 106.3° |
| C14 | C15 | H151 | H152 | 123.5° | 123.0° |
| C15 | C14 | H141 | H142 | 122.6° | 123.6° |
| C13 | C14 | C15 | O16 | 32.0° | 36.9° |
| C14 | C13 | C10 | C12 | 115.0° | 114.3° |
| C14 | C13 | C10 | H131 | 128.2° | 127.2° |
| C14 | C13 | C12 | H131 | 135.7° | 136.0° |
| C14 | C13 | C10 | O16 | 1.7° | 0.9° |
| C14 | C13 | C10 | C09 | 126.1° | 125.2° |
| C14 | C13 | C10 | C11 | 115.4° | 114.9° |
| C14 | C13 | C12 | C11 | 108.5° | 105.8° |
| C13 | C14 | C15 | H151 | 150.7° | 81.6° |
| C13 | C14 | C15 | H152 | 86.8° | 155.4° |
| C14 | C13 | C12 | H121 | 8.7° | 9.7° |
| C14 | C13 | C12 | H122 | 134.3° | 138.9° |
| C13 | C14 | H141 | H142 | 122.5° | 123.7° |
| C15 | O16 | C10 | C13 | 21.4° | 25.2° |
| C15 | O16 | C10 | C09 | 149.5° | 100.5° |
| C15 | O16 | C10 | C11 | 72.6° | 122.9° |
| O16 | C15 | H151 | H152 | 123.5° | 122.8° |
| O16 | C15 | C14 | H141 | 151.1° | 155.1° |
| O16 | C15 | C14 | H142 | 87.1° | 81.3° |
| C10 | C13 | C12 | H131 | 116.2° | 118.9° |
| C13 | C10 | O16 | C09 | 128.1° | 125.7° |
| C13 | C10 | O16 | C11 | 94.0° | 97.7° |
| C13 | C10 | C09 | C08 | 83.2° | 79.5° |
| C13 | C10 | C09 | C11 | 104.1° | 102.3° |
| C13 | C10 | C09 | C04 | 97.6° | 100.5° |
| C10 | C13 | C12 | C11 | 0.4° | 0.6° |
| C13 | C10 | C11 | C02 | 111.0° | 113.1° |
| C13 | C10 | C11 | H111 | 115.0° | 115.6° |
| C10 | C13 | C12 | H121 | 116.8° | 114.9° |
| C10 | C13 | C12 | H122 | 117.6° | 116.0° |
| C10 | C13 | C14 | H141 | 139.7° | 139.7° |
| C10 | C13 | C14 | H142 | 98.6° | 96.7° |
| C12 | C13 | C10 | O16 | 113.3° | 113.5° |
| C12 | C13 | C10 | C09 | 118.8° | 120.5° |
| C13 | C12 | C11 | H121 | 117.2° | 115.5° |
| C13 | C12 | C11 | H122 | 117.2° | 115.4° |
| C13 | C12 | C11 | C02 | 115.9° | 117.6° |
| C13 | C12 | C11 | H111 | 114.3° | 115.3° |
| C13 | C12 | H121 | H122 | 127.7° | 129.5° |
| C12 | C13 | C14 | H141 | 42.8° | 124.3° |
| C12 | C13 | C14 | H142 | 164.5° | 0.6° |
| O16 | C10 | C09 | C08 | 35.5° | 43.6° |
| O16 | C10 | C09 | C11 | 137.3° | 134.6° |
| O16 | C10 | C09 | C04 | 143.8° | 136.4° |
| O16 | C10 | C11 | C12 | 99.8° | 108.9° |
| O16 | C10 | C11 | C02 | 148.8° | 137.4° |
| O16 | C10 | C13 | H131 | 129.9° | 128.1° |
| C10 | O16 | C15 | H151 | 153.8° | 79.5° |
| C10 | O16 | C15 | H152 | 83.7° | 157.7° |
| O16 | C10 | C11 | H111 | 14.8° | 6.1° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 179.8° | 180.0° |
| C07 | C08 | C09 | C04 | 0.5° | 0.0° |
| C08 | C07 | C06 | C05 | 0.3° | 0.1° |
| C08 | C07 | C06 | H061 | 179.7° | 180.0° |
| C09 | C08 | C07 | C06 | 0.4° | 0.0° |
| C08 | C09 | C10 | C04 | 179.3° | 180.0° |
| C08 | C09 | C10 | C11 | 172.8° | 178.1° |
| C08 | C09 | C04 | C05 | 0.5° | 0.1° |
| C08 | C09 | C04 | N03 | 179.8° | 180.0° |
| C09 | C08 | C07 | H071 | 179.6° | 180.0° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 0.3° | 0.0° |
| C07 | C06 | C05 | H051 | 179.7° | 180.0° |
| C06 | C07 | C08 | H081 | 179.6° | 179.9° |
| C09 | C10 | C11 | C12 | 121.2° | 116.3° |
| C09 | C10 | C11 | C02 | 9.8° | 2.6° |
| C10 | C09 | C04 | C05 | 179.8° | 180.0° |
| C10 | C09 | C04 | N03 | 0.5° | 0.0° |
| C09 | C10 | C13 | H131 | 2.1° | 2.0° |
| C10 | C09 | C08 | H081 | 0.2° | 0.1° |
| C09 | C10 | C11 | H111 | 124.2° | 128.7° |
| C11 | C10 | C09 | C04 | 6.5° | 1.8° |
| C10 | C11 | C12 | C02 | 116.4° | 118.2° |
| C10 | C11 | C12 | H111 | 113.8° | 114.6° |
| C10 | C11 | C02 | H111 | 133.2° | 131.6° |
| C10 | C11 | C02 | N03 | 7.3° | 1.7° |
| C10 | C11 | C02 | O01 | 172.9° | 178.3° |
| C11 | C10 | C13 | H131 | 116.4° | 117.9° |
| C10 | C11 | C12 | H121 | 116.8° | 114.9° |
| C10 | C11 | C12 | H122 | 117.6° | 116.0° |
| C09 | C04 | C05 | C06 | 0.4° | 0.0° |
| C09 | C04 | C05 | N03 | 179.7° | 179.9° |
| C09 | C04 | N03 | C02 | 4.0° | 1.1° |
| C09 | C04 | C05 | H051 | 179.6° | 179.9° |
| C04 | C09 | C08 | H081 | 179.5° | 180.0° |
| C09 | C04 | N03 | H031 | 176.0° | 178.8° |
| C12 | C11 | C02 | H111 | 129.4° | 127.7° |
| C12 | C11 | C02 | N03 | 104.6° | 102.5° |
| C12 | C11 | C02 | O01 | 75.6° | 77.6° |
| C11 | C12 | C13 | H131 | 115.8° | 118.2° |
| C11 | C12 | H121 | H122 | 127.6° | 129.5° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C06 | C05 | C04 | N03 | 179.9° | 180.0° |
| C05 | C06 | C07 | H071 | 179.7° | 179.9° |
| C11 | C02 | N03 | C04 | 0.3° | 0.2° |
| C11 | C02 | N03 | O01 | 179.8° | 179.9° |
| C02 | C11 | C12 | H121 | 126.8° | 127.0° |
| C02 | C11 | C12 | H122 | 1.3° | 2.2° |
| C11 | C02 | N03 | H031 | 179.7° | 179.8° |
| C05 | C04 | N03 | C02 | 176.3° | 178.9° |
| C04 | C05 | C06 | H061 | 179.7° | 180.0° |
| C05 | C04 | N03 | H031 | 3.7° | 1.1° |
| C04 | N03 | C02 | H031 | 180.0° | 180.0° |
| C04 | N03 | C02 | O01 | 179.9° | 179.8° |
| N03 | C04 | C05 | H051 | 0.1° | 0.0° |
| N03 | C02 | C11 | H111 | 126.0° | 129.8° |
| O01 | C02 | C11 | H111 | 53.9° | 50.1° |
| O01 | C02 | N03 | H031 | 0.2° | 0.3° |
| H131 | C13 | C12 | H121 | 127.0° | 126.3° |
| H131 | C13 | C12 | H122 | 1.4° | 2.9° |
| H131 | C13 | C14 | H141 | 92.7° | 11.9° |
| H131 | C13 | C14 | H142 | 29.0° | 135.5° |
| H151 | C15 | C14 | H141 | 90.2° | 36.6° |
| H151 | C15 | C14 | H142 | 31.6° | 160.2° |
| H152 | C15 | C14 | H141 | 32.3° | 86.4° |
| H152 | C15 | C14 | H142 | 154.1° | 37.2° |
| H051 | C05 | C06 | H061 | 0.3° | 0.1° |
| H061 | C06 | C07 | H071 | 0.3° | 0.0° |
| H071 | C07 | C08 | H081 | 0.4° | 0.1° |
| H111 | C11 | C12 | H121 | 3.0° | 0.2° |
| H111 | C11 | C12 | H122 | 128.5° | 129.4° |
