JKS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | trip | 1.14Å | 1.15Å | |
| C02 | C03 | sing | 1.43Å | 1.42Å | |
| C03 | N08 | doub | 1.33Å | 1.34Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.37Å | Aromatic |
| N08 | C07 | sing | 1.31Å | 1.29Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.36Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.35Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | N09 | sing | 1.39Å | 1.35Å | |
| N09 | C10 | sing | 1.48Å | 1.41Å | |
| N09 | C13 | sing | 1.48Å | 1.42Å | |
| C10 | C11 | sing | 1.54Å | 1.51Å | |
| C13 | C12 | sing | 1.55Å | 1.52Å | |
| C12 | C11 | sing | 1.55Å | 1.49Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 178.1° | 179.9° |
| C02 | C03 | N08 | 115.5° | 119.7° |
| C02 | C03 | C04 | 120.3° | 119.7° |
| N08 | C03 | C04 | 124.2° | 120.7° |
| C03 | N08 | C07 | 117.2° | 121.7° |
| C03 | C04 | C05 | 116.8° | 119.2° |
| C03 | C04 | H041 | 121.6° | 120.4° |
| N08 | C07 | C06 | 124.1° | 120.8° |
| N08 | C07 | H071 | 117.9° | 119.6° |
| C04 | C05 | C06 | 119.1° | 118.4° |
| C05 | C04 | H041 | 121.6° | 120.4° |
| C04 | C05 | H051 | 120.4° | 120.8° |
| C07 | C06 | C05 | 118.7° | 119.3° |
| C07 | C06 | N09 | 125.2° | 120.4° |
| C06 | C07 | H071 | 118.0° | 119.6° |
| C05 | C06 | N09 | 116.1° | 120.3° |
| C06 | C05 | H051 | 120.4° | 120.8° |
| C06 | N09 | C10 | 126.4° | 110.9° |
| C06 | N09 | C13 | 117.7° | 111.0° |
| C10 | N09 | C13 | 112.9° | 105.8° |
| N09 | C10 | C11 | 103.0° | 107.0° |
| N09 | C10 | H102 | 111.0° | 110.0° |
| N09 | C10 | H101 | 111.0° | 110.1° |
| N09 | C13 | C12 | 105.2° | 103.2° |
| N09 | C13 | H131 | 110.5° | 110.7° |
| N09 | C13 | H132 | 110.5° | 110.8° |
| C10 | C11 | C12 | 104.8° | 105.2° |
| C11 | C10 | H102 | 111.1° | 109.9° |
| C11 | C10 | H101 | 111.0° | 109.9° |
| C10 | C11 | H111 | 110.6° | 110.3° |
| C10 | C11 | H112 | 110.6° | 110.3° |
| C13 | C12 | C11 | 103.0° | 102.9° |
| C12 | C13 | H131 | 110.5° | 110.6° |
| C12 | C13 | H132 | 110.5° | 110.7° |
| C13 | C12 | H122 | 111.1° | 110.7° |
| C13 | C12 | H121 | 111.0° | 110.7° |
| C12 | C11 | H111 | 110.6° | 110.3° |
| C12 | C11 | H112 | 110.7° | 110.4° |
| C11 | C12 | H122 | 111.0° | 110.7° |
| C11 | C12 | H121 | 111.1° | 110.7° |
| H102 | C10 | H101 | 109.5° | 109.9° |
| H131 | C13 | H132 | 109.5° | 110.6° |
| H111 | C11 | H112 | 109.4° | 110.3° |
| H122 | C12 | H121 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | N08 | 6.4° | 137.6° |
| N01 | C02 | C03 | C04 | 174.9° | 42.8° |
| C02 | C03 | N08 | C04 | 178.5° | 179.7° |
| C02 | C03 | N08 | C07 | 179.6° | 179.7° |
| C02 | C03 | C04 | C05 | 179.6° | 180.0° |
| C02 | C03 | C04 | H041 | 0.4° | 0.0° |
| N08 | C03 | C04 | C05 | 1.1° | 0.3° |
| C03 | N08 | C07 | C06 | 0.8° | 0.6° |
| N08 | C03 | C04 | H041 | 178.9° | 179.7° |
| C03 | N08 | C07 | H071 | 179.2° | 179.7° |
| C04 | C03 | N08 | C07 | 1.0° | 0.6° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.9° | 0.0° |
| C03 | C04 | C05 | H051 | 179.1° | 180.0° |
| N08 | C07 | C06 | H071 | 180.0° | 179.7° |
| N08 | C07 | C06 | C05 | 0.6° | 0.3° |
| N08 | C07 | C06 | N09 | 178.6° | 179.7° |
| C04 | C05 | C06 | C07 | 0.7° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | N09 | 178.8° | 179.9° |
| C07 | C06 | C05 | N09 | 178.1° | 180.0° |
| C07 | C06 | N09 | C10 | 159.4° | 35.6° |
| C07 | C06 | N09 | C13 | 0.8° | 153.0° |
| C07 | C06 | C05 | H051 | 179.3° | 180.0° |
| C05 | C06 | N09 | C10 | 22.6° | 144.4° |
| C05 | C06 | N09 | C13 | 178.7° | 27.0° |
| C06 | C05 | C04 | H041 | 179.1° | 180.0° |
| C05 | C06 | C07 | H071 | 179.4° | 180.0° |
| C06 | N09 | C10 | C13 | 159.5° | 120.5° |
| C06 | N09 | C10 | C11 | 178.6° | 145.9° |
| C06 | N09 | C13 | C12 | 160.6° | 159.7° |
| C06 | N09 | C10 | H102 | 59.6° | 26.5° |
| C06 | N09 | C10 | H101 | 62.4° | 94.7° |
| C06 | N09 | C13 | H131 | 80.1° | 81.9° |
| C06 | N09 | C13 | H132 | 41.3° | 41.2° |
| N09 | C06 | C05 | H051 | 1.2° | 0.0° |
| N09 | C06 | C07 | H071 | 1.4° | 0.0° |
| N09 | C10 | C11 | H102 | 118.9° | 119.4° |
| N09 | C10 | C11 | H101 | 118.9° | 119.6° |
| C10 | N09 | C13 | C12 | 0.8° | 39.2° |
| N09 | C10 | C11 | C12 | 31.7° | 1.2° |
| N09 | C10 | H102 | H101 | 123.0° | 121.4° |
| C10 | N09 | C13 | H131 | 118.5° | 157.6° |
| C10 | N09 | C13 | H132 | 120.2° | 79.3° |
| N09 | C10 | C11 | H111 | 150.9° | 120.2° |
| N09 | C10 | C11 | H112 | 87.6° | 117.8° |
| C13 | N09 | C10 | C11 | 19.1° | 25.4° |
| N09 | C13 | C12 | H131 | 119.3° | 118.4° |
| N09 | C13 | C12 | H132 | 119.3° | 118.6° |
| N09 | C13 | C12 | C11 | 20.7° | 37.4° |
| C13 | N09 | C10 | H102 | 99.9° | 93.9° |
| C13 | N09 | C10 | H101 | 138.1° | 144.8° |
| N09 | C13 | H131 | H132 | 122.0° | 123.2° |
| N09 | C13 | C12 | H122 | 139.6° | 80.9° |
| N09 | C13 | C12 | H121 | 98.3° | 155.8° |
| C10 | C11 | C12 | C13 | 32.0° | 21.9° |
| C10 | C11 | C12 | H111 | 119.3° | 118.9° |
| C10 | C11 | C12 | H112 | 119.3° | 118.9° |
| C11 | C10 | H102 | H101 | 123.0° | 121.1° |
| C10 | C11 | H111 | H112 | 122.2° | 122.0° |
| C10 | C11 | C12 | H122 | 151.0° | 96.4° |
| C10 | C11 | C12 | H121 | 86.9° | 140.3° |
| C13 | C12 | C11 | H122 | 119.0° | 118.3° |
| C13 | C12 | C11 | H121 | 118.9° | 118.3° |
| C12 | C13 | H131 | H132 | 122.0° | 123.0° |
| C13 | C12 | C11 | H111 | 151.3° | 96.9° |
| C13 | C12 | C11 | H112 | 87.2° | 140.9° |
| C13 | C12 | H122 | H121 | 123.0° | 123.3° |
| C12 | C11 | C10 | H102 | 87.3° | 118.1° |
| C12 | C11 | C10 | H101 | 150.6° | 120.8° |
| C11 | C12 | C13 | H131 | 98.6° | 155.8° |
| C11 | C12 | C13 | H132 | 140.0° | 81.2° |
| C12 | C11 | H111 | H112 | 122.2° | 122.2° |
| C11 | C12 | H122 | H121 | 123.0° | 123.3° |
| H102 | C10 | C11 | H111 | 32.0° | 0.8° |
| H102 | C10 | C11 | H112 | 153.4° | 122.8° |
| H101 | C10 | C11 | H111 | 90.1° | 120.3° |
| H101 | C10 | C11 | H112 | 31.3° | 1.8° |
| H131 | C13 | C12 | H122 | 20.3° | 37.6° |
| H131 | C13 | C12 | H121 | 142.4° | 85.8° |
| H132 | C13 | C12 | H122 | 101.0° | 160.5° |
| H132 | C13 | C12 | H121 | 21.1° | 37.1° |
| H041 | C04 | C05 | H051 | 0.9° | 0.0° |
| H111 | C11 | C12 | H122 | 89.7° | 144.7° |
| H111 | C11 | C12 | H121 | 32.4° | 21.4° |
| H112 | C11 | C12 | H122 | 31.8° | 22.6° |
| H112 | C11 | C12 | H121 | 153.8° | 100.8° |
