JN1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C06 | sing | 1.56Å | 1.57Å | |
| C05 | N04 | sing | 1.49Å | 1.42Å | |
| O15 | S14 | doub | 1.42Å | 1.42Å | |
| C06 | C08 | sing | 1.51Å | 1.58Å | |
| C06 | N07 | sing | 1.46Å | 1.48Å | |
| N04 | S14 | sing | 1.65Å | 1.65Å | |
| N04 | C03 | sing | 1.45Å | 1.48Å | |
| S14 | C13 | sing | 1.78Å | 1.69Å | |
| S14 | O16 | doub | 1.42Å | 1.43Å | |
| C08 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| N07 | C02 | sing | 1.34Å | 1.41Å | |
| C03 | C02 | sing | 1.52Å | 1.53Å | |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | O01 | doub | 1.21Å | 1.26Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C05 | N04 | 98.8° | 97.1° |
| C05 | C06 | C08 | 111.7° | 109.3° |
| C05 | C06 | N07 | 106.2° | 106.9° |
| C06 | C05 | H051 | 112.1° | 111.7° |
| C06 | C05 | H052 | 112.1° | 111.7° |
| C05 | C06 | H061 | 109.5° | 110.0° |
| C05 | N04 | S14 | 122.5° | 114.9° |
| C05 | N04 | C03 | 115.9° | 117.4° |
| N04 | C05 | H051 | 112.1° | 111.8° |
| N04 | C05 | H052 | 112.1° | 112.1° |
| O15 | S14 | N04 | 113.0° | 107.5° |
| O15 | S14 | C13 | 113.1° | 107.5° |
| O15 | S14 | O16 | 115.9° | 124.3° |
| C08 | C06 | N07 | 109.5° | 110.2° |
| C06 | C08 | C13 | 121.2° | 125.2° |
| C06 | C08 | C09 | 119.6° | 116.9° |
| C08 | C06 | H061 | 109.4° | 109.9° |
| C06 | N07 | C02 | 120.1° | 127.3° |
| N07 | C06 | H061 | 110.6° | 110.5° |
| C06 | N07 | H071 | 120.0° | 116.4° |
| S14 | N04 | C03 | 119.8° | 126.5° |
| N04 | S14 | C13 | 93.9° | 99.8° |
| N04 | S14 | O16 | 108.8° | 107.5° |
| N04 | C03 | C02 | 105.5° | 101.4° |
| N04 | C03 | H031 | 110.4° | 111.0° |
| N04 | C03 | H032 | 110.5° | 111.0° |
| C13 | S14 | O16 | 109.9° | 107.5° |
| S14 | C13 | C08 | 125.5° | 118.8° |
| S14 | C13 | C12 | 117.3° | 119.5° |
| C13 | C08 | C09 | 119.2° | 117.9° |
| C08 | C13 | C12 | 117.2° | 121.7° |
| C08 | C09 | C10 | 121.6° | 120.7° |
| C08 | C09 | H091 | 119.2° | 119.6° |
| N07 | C02 | C03 | 120.4° | 120.3° |
| N07 | C02 | O01 | 119.6° | 119.8° |
| C02 | N07 | H071 | 120.0° | 116.3° |
| C03 | C02 | O01 | 120.0° | 119.8° |
| C02 | C03 | H031 | 110.4° | 111.1° |
| C02 | C03 | H032 | 110.5° | 111.0° |
| C13 | C12 | C11 | 123.1° | 119.9° |
| C13 | C12 | H121 | 118.4° | 120.1° |
| C09 | C10 | C11 | 119.7° | 120.5° |
| C09 | C10 | H101 | 120.2° | 119.7° |
| C10 | C09 | H091 | 119.2° | 119.6° |
| C12 | C11 | C10 | 119.3° | 119.3° |
| C12 | C11 | H111 | 120.4° | 120.3° |
| C11 | C12 | H121 | 118.4° | 120.1° |
| C11 | C10 | H101 | 120.2° | 119.8° |
| C10 | C11 | H111 | 120.4° | 120.4° |
| H031 | C03 | H032 | 109.5° | 110.9° |
| H051 | C05 | H052 | 109.5° | 111.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C05 | N04 | H051 | 118.3° | 116.9° |
| C06 | C05 | N04 | H052 | 118.2° | 116.9° |
| C05 | C06 | C08 | N07 | 117.3° | 117.2° |
| C05 | C06 | C08 | H061 | 121.3° | 120.8° |
| C05 | C06 | N07 | H061 | 118.7° | 119.7° |
| C06 | C05 | N04 | S14 | 84.9° | 84.0° |
| C06 | C05 | N04 | C03 | 79.6° | 84.3° |
| C05 | C06 | C08 | C13 | 20.7° | 31.8° |
| C05 | C06 | C08 | C09 | 158.6° | 147.5° |
| C05 | C06 | N07 | C02 | 42.5° | 11.5° |
| C06 | C05 | H051 | H052 | 125.0° | 125.9° |
| C05 | C06 | N07 | H071 | 137.5° | 168.5° |
| C05 | N04 | S14 | O15 | 56.7° | 61.1° |
| N04 | C05 | C06 | C08 | 53.0° | 67.9° |
| N04 | C05 | C06 | N07 | 66.2° | 51.4° |
| C05 | N04 | S14 | C03 | 163.9° | 167.2° |
| C05 | N04 | S14 | C13 | 60.5° | 50.9° |
| C05 | N04 | S14 | O16 | 173.1° | 162.9° |
| C05 | N04 | C03 | C02 | 54.7° | 56.1° |
| C05 | N04 | C03 | H031 | 174.1° | 62.0° |
| C05 | N04 | C03 | H032 | 64.7° | 174.2° |
| N04 | C05 | H051 | H052 | 125.0° | 126.4° |
| N04 | C05 | C06 | H061 | 174.3° | 171.4° |
| O15 | S14 | N04 | C13 | 117.1° | 112.0° |
| O15 | S14 | N04 | O16 | 130.3° | 136.0° |
| O15 | S14 | N04 | C03 | 139.4° | 131.7° |
| O15 | S14 | C13 | O16 | 131.3° | 136.0° |
| O15 | S14 | C13 | C08 | 106.0° | 106.6° |
| O15 | S14 | C13 | C12 | 74.7° | 74.1° |
| C08 | C06 | N07 | H061 | 120.6° | 121.6° |
| C06 | C08 | C13 | S14 | 0.8° | 1.0° |
| C06 | C08 | C13 | C09 | 179.3° | 179.2° |
| C08 | C06 | N07 | C02 | 78.2° | 107.1° |
| C06 | C08 | C13 | C12 | 179.9° | 179.7° |
| C06 | C08 | C09 | C10 | 179.8° | 179.6° |
| C08 | C06 | C05 | H051 | 65.2° | 175.2° |
| C08 | C06 | C05 | H052 | 171.2° | 49.3° |
| C08 | C06 | N07 | H071 | 101.8° | 72.9° |
| C06 | C08 | C09 | H091 | 0.2° | 0.3° |
| N07 | C06 | C08 | C13 | 96.5° | 85.5° |
| N07 | C06 | C08 | C09 | 84.2° | 95.3° |
| C06 | N07 | C02 | H071 | 180.0° | 180.0° |
| C06 | N07 | C02 | C03 | 19.3° | 17.8° |
| C06 | N07 | C02 | O01 | 160.1° | 162.5° |
| N07 | C06 | C05 | H051 | 175.5° | 65.6° |
| N07 | C06 | C05 | H052 | 52.0° | 168.6° |
| N04 | S14 | C13 | O16 | 111.6° | 112.0° |
| N04 | S14 | C13 | C08 | 11.1° | 5.4° |
| S14 | N04 | C03 | C02 | 110.2° | 110.7° |
| N04 | S14 | C13 | C12 | 168.2° | 173.9° |
| S14 | N04 | C03 | H031 | 9.2° | 131.1° |
| S14 | N04 | C03 | H032 | 130.4° | 7.3° |
| S14 | N04 | C05 | H051 | 33.4° | 159.1° |
| S14 | N04 | C05 | H052 | 156.9° | 32.9° |
| C03 | N04 | S14 | C13 | 103.4° | 116.3° |
| C03 | N04 | S14 | O16 | 9.2° | 4.2° |
| N04 | C03 | C02 | N07 | 19.9° | 1.9° |
| N04 | C03 | C02 | H031 | 119.4° | 118.0° |
| N04 | C03 | C02 | H032 | 119.4° | 118.0° |
| N04 | C03 | C02 | O01 | 159.5° | 177.8° |
| N04 | C03 | H031 | H032 | 121.8° | 123.9° |
| C03 | N04 | C05 | H051 | 162.1° | 32.5° |
| C03 | N04 | C05 | H052 | 38.6° | 158.7° |
| S14 | C13 | C08 | C12 | 179.3° | 179.3° |
| S14 | C13 | C08 | C09 | 179.9° | 179.8° |
| S14 | C13 | C12 | C11 | 179.8° | 179.6° |
| S14 | C13 | C12 | H121 | 0.2° | 0.9° |
| O16 | S14 | C13 | C08 | 122.8° | 117.4° |
| O16 | S14 | C13 | C12 | 56.6° | 61.9° |
| C13 | C08 | C09 | C10 | 0.5° | 0.3° |
| C08 | C13 | C12 | C11 | 0.5° | 0.3° |
| C13 | C08 | C06 | H061 | 142.1° | 152.5° |
| C13 | C08 | C09 | H091 | 179.6° | 179.6° |
| C08 | C13 | C12 | H121 | 179.6° | 179.8° |
| C09 | C08 | C13 | C12 | 0.6° | 0.5° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.2° | 0.0° |
| C08 | C09 | C10 | H101 | 179.8° | 179.7° |
| C09 | C08 | C06 | H061 | 37.2° | 26.7° |
| N07 | C02 | C03 | O01 | 179.4° | 179.7° |
| N07 | C02 | C03 | H031 | 139.2° | 116.1° |
| N07 | C02 | C03 | H032 | 99.5° | 119.9° |
| C02 | N07 | C06 | H061 | 161.2° | 131.2° |
| C02 | C03 | H031 | H032 | 121.8° | 124.1° |
| C03 | C02 | N07 | H071 | 160.7° | 162.2° |
| C13 | C12 | C11 | H121 | 180.0° | 179.4° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C13 | C12 | C11 | H111 | 179.8° | 179.9° |
| C09 | C10 | C11 | C12 | 0.0° | 0.2° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C09 | C10 | C11 | H111 | 180.0° | 179.8° |
| O01 | C02 | C03 | H031 | 40.1° | 64.2° |
| O01 | C02 | C03 | H032 | 81.1° | 59.8° |
| O01 | C02 | N07 | H071 | 19.9° | 17.5° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | H101 | 180.0° | 179.9° |
| C11 | C10 | C09 | H091 | 179.9° | 179.9° |
| C10 | C11 | C12 | H121 | 179.8° | 179.4° |
| H101 | C10 | C09 | H091 | 0.1° | 0.3° |
| H101 | C10 | C11 | H111 | 0.0° | 0.0° |
| H051 | C05 | C06 | H061 | 56.1° | 54.4° |
| H052 | C05 | C06 | H061 | 67.5° | 71.4° |
| H061 | C06 | N07 | H071 | 18.8° | 48.8° |
| H111 | C11 | C12 | H121 | 0.2° | 0.6° |
