JLY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C17 | doub | 1.37Å | 1.26Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.41Å | |
| C13 | S14 | sing | 1.70Å | 1.57Å | Aromatic |
| C15 | S14 | sing | 1.76Å | 1.58Å | Aromatic |
| C15 | C16 | doub | 1.33Å | 1.33Å | Aromatic |
| C17 | C09 | sing | 1.49Å | 1.43Å | |
| C17 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C01 | O02 | sing | 1.43Å | 1.41Å | |
| O02 | C03 | sing | 1.36Å | 1.29Å | |
| C03 | C04 | doub | 1.39Å | 1.36Å | Aromatic |
| C03 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.33Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.38Å | Aromatic |
| C06 | C09 | sing | 1.48Å | 1.50Å | |
| C07 | C08 | doub | 1.38Å | 1.42Å | Aromatic |
| C09 | N10 | doub | 1.30Å | 1.33Å | |
| N10 | C11 | sing | 1.46Å | 1.35Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | 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 | |
| C08 | H081 | 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 | |
| C16 | H161 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C13 | C12 | 122.0° | 121.4° |
| C17 | C13 | S14 | 108.2° | 110.7° |
| C13 | C17 | C09 | 123.2° | 119.4° |
| C13 | C17 | C16 | 114.7° | 113.4° |
| C12 | C13 | S14 | 129.6° | 127.9° |
| C13 | C12 | C11 | 112.3° | 108.4° |
| C13 | C12 | H122 | 108.8° | 109.6° |
| C13 | C12 | H121 | 108.8° | 109.6° |
| C13 | S14 | C15 | 99.2° | 91.8° |
| S14 | C15 | C16 | 107.0° | 109.9° |
| S14 | C15 | H151 | 126.5° | 125.0° |
| C15 | C16 | C17 | 110.9° | 114.2° |
| C16 | C15 | H151 | 126.5° | 125.0° |
| C15 | C16 | H161 | 124.5° | 122.9° |
| C09 | C17 | C16 | 122.1° | 127.3° |
| C17 | C09 | C06 | 122.9° | 121.1° |
| C17 | C09 | N10 | 116.7° | 117.7° |
| C17 | C16 | H161 | 124.5° | 122.9° |
| C01 | O02 | C03 | 116.0° | 117.0° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.4° |
| O02 | C01 | H013 | 109.5° | 109.4° |
| O02 | C03 | C04 | 121.8° | 119.9° |
| O02 | C03 | C08 | 120.8° | 119.9° |
| C04 | C03 | C08 | 117.4° | 120.1° |
| C03 | C04 | C05 | 120.9° | 120.1° |
| C03 | C04 | H041 | 119.6° | 119.9° |
| C03 | C08 | C07 | 119.0° | 120.0° |
| C03 | C08 | H081 | 120.5° | 119.9° |
| C04 | C05 | C06 | 124.5° | 119.9° |
| C05 | C04 | H041 | 119.5° | 120.0° |
| C04 | C05 | H051 | 117.8° | 120.0° |
| C05 | C06 | C07 | 115.7° | 119.8° |
| C05 | C06 | C09 | 121.2° | 120.1° |
| C06 | C05 | H051 | 117.8° | 120.0° |
| C07 | C06 | C09 | 123.1° | 120.1° |
| C06 | C07 | C08 | 122.5° | 120.0° |
| C06 | C07 | H071 | 118.8° | 120.0° |
| C06 | C09 | N10 | 120.1° | 121.1° |
| C08 | C07 | H071 | 118.8° | 120.0° |
| C07 | C08 | H081 | 120.5° | 120.0° |
| C09 | N10 | C11 | 121.9° | 123.7° |
| N10 | C11 | C12 | 114.5° | 112.5° |
| N10 | C11 | H111 | 108.2° | 108.9° |
| N10 | C11 | H112 | 108.2° | 108.9° |
| C12 | C11 | H111 | 108.2° | 108.9° |
| C12 | C11 | H112 | 108.2° | 108.9° |
| C11 | C12 | H122 | 108.8° | 109.7° |
| C11 | C12 | H121 | 108.8° | 109.7° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 108.8° |
| H122 | C12 | H121 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C13 | C12 | S14 | 174.1° | 179.7° |
| C17 | C13 | S14 | C15 | 2.6° | 0.4° |
| C13 | C17 | C16 | C15 | 0.3° | 0.1° |
| C13 | C17 | C09 | C16 | 178.0° | 179.7° |
| C13 | C17 | C09 | C06 | 166.3° | 165.6° |
| C13 | C17 | C09 | N10 | 7.7° | 14.3° |
| C17 | C13 | C12 | C11 | 15.4° | 30.5° |
| C17 | C13 | C12 | H122 | 135.8° | 89.3° |
| C17 | C13 | C12 | H121 | 105.0° | 150.2° |
| C13 | C17 | C16 | H161 | 179.7° | 179.7° |
| C12 | C13 | S14 | C15 | 177.3° | 179.3° |
| C12 | C13 | C17 | C09 | 4.6° | 0.9° |
| C12 | C13 | C17 | C16 | 177.2° | 179.3° |
| C13 | C12 | C11 | N10 | 33.3° | 45.7° |
| C13 | C12 | C11 | H122 | 120.4° | 119.7° |
| C13 | C12 | C11 | H121 | 120.4° | 119.7° |
| C13 | C12 | C11 | H111 | 154.0° | 75.1° |
| C13 | C12 | C11 | H112 | 87.5° | 166.5° |
| C13 | C12 | H122 | H121 | 118.7° | 120.5° |
| C13 | S14 | C15 | C16 | 2.3° | 0.4° |
| S14 | C13 | C17 | C09 | 179.9° | 179.3° |
| S14 | C13 | C17 | C16 | 2.0° | 0.4° |
| S14 | C13 | C12 | C11 | 158.7° | 149.8° |
| C13 | S14 | C15 | H151 | 177.7° | 179.8° |
| S14 | C13 | C12 | H122 | 38.3° | 90.4° |
| S14 | C13 | C12 | H121 | 80.9° | 30.1° |
| S14 | C15 | C16 | H151 | 180.0° | 179.8° |
| S14 | C15 | C16 | C17 | 1.5° | 0.2° |
| S14 | C15 | C16 | H161 | 178.5° | 180.0° |
| C15 | C16 | C17 | C09 | 178.5° | 179.6° |
| C15 | C16 | C17 | H161 | 180.0° | 179.8° |
| C17 | C09 | C06 | C05 | 145.7° | 152.4° |
| C17 | C09 | C06 | C07 | 33.2° | 27.5° |
| C17 | C09 | C06 | N10 | 173.9° | 179.9° |
| C17 | C09 | N10 | C11 | 13.2° | 4.7° |
| C09 | C17 | C16 | H161 | 1.5° | 0.6° |
| C16 | C17 | C09 | C06 | 11.7° | 14.7° |
| C16 | C17 | C09 | N10 | 174.3° | 165.4° |
| C17 | C16 | C15 | H151 | 178.5° | 180.0° |
| C01 | O02 | C03 | C04 | 149.5° | 180.0° |
| C01 | O02 | C03 | C08 | 29.0° | 0.3° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H013 | 120.0° | 120.0° |
| O02 | C01 | H012 | H013 | 120.0° | 119.9° |
| O02 | C03 | C04 | C08 | 178.6° | 179.7° |
| O02 | C03 | C04 | C05 | 179.9° | 180.0° |
| O02 | C03 | C08 | C07 | 179.6° | 179.8° |
| C03 | O02 | C01 | H011 | 180.0° | 60.0° |
| C03 | O02 | C01 | H012 | 60.0° | 60.0° |
| C03 | O02 | C01 | H013 | 60.0° | 180.0° |
| O02 | C03 | C04 | H041 | 0.1° | 0.0° |
| O02 | C03 | C08 | H081 | 0.3° | 0.0° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 1.5° | 0.1° |
| C04 | C03 | C08 | C07 | 1.1° | 0.5° |
| C03 | C04 | C05 | H051 | 178.5° | 180.0° |
| C04 | C03 | C08 | H081 | 178.9° | 179.7° |
| C08 | C03 | C04 | C05 | 1.3° | 0.3° |
| C03 | C08 | C07 | C06 | 0.9° | 0.5° |
| C03 | C08 | C07 | H081 | 180.0° | 179.8° |
| C08 | C03 | C04 | H041 | 178.7° | 179.7° |
| C03 | C08 | C07 | H071 | 179.1° | 179.7° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 1.2° | 0.1° |
| C04 | C05 | C06 | C09 | 179.8° | 180.0° |
| C05 | C06 | C07 | C09 | 179.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.9° | 0.3° |
| C05 | C06 | C09 | N10 | 40.4° | 27.6° |
| C06 | C05 | C04 | H041 | 178.5° | 179.9° |
| C05 | C06 | C07 | H071 | 179.1° | 179.9° |
| C06 | C07 | C08 | H071 | 180.0° | 179.7° |
| C07 | C06 | C09 | N10 | 140.6° | 152.5° |
| C07 | C06 | C05 | H051 | 178.8° | 180.0° |
| C06 | C07 | C08 | H081 | 179.1° | 179.7° |
| C09 | C06 | C07 | C08 | 179.9° | 179.8° |
| C06 | C09 | N10 | C11 | 172.6° | 175.4° |
| C09 | C06 | C05 | H051 | 0.3° | 0.1° |
| C09 | C06 | C07 | H071 | 0.1° | 0.1° |
| C09 | N10 | C11 | C12 | 33.2° | 36.2° |
| C09 | N10 | C11 | H111 | 153.9° | 84.6° |
| C09 | N10 | C11 | H112 | 87.6° | 157.0° |
| N10 | C11 | C12 | H111 | 120.7° | 120.8° |
| N10 | C11 | C12 | H112 | 120.7° | 120.7° |
| N10 | C11 | H111 | H112 | 117.7° | 118.5° |
| N10 | C11 | C12 | H122 | 153.7° | 74.0° |
| N10 | C11 | C12 | H121 | 87.1° | 165.4° |
| C12 | C11 | H111 | H112 | 117.7° | 118.5° |
| C11 | C12 | H122 | H121 | 118.7° | 120.5° |
| H151 | C15 | C16 | H161 | 1.5° | 0.2° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H041 | C04 | C05 | H051 | 1.5° | 0.1° |
| H071 | C07 | C08 | H081 | 0.9° | 0.1° |
| H111 | C11 | C12 | H122 | 85.6° | 165.2° |
| H111 | C11 | C12 | H121 | 33.6° | 44.6° |
| H112 | C11 | C12 | H122 | 33.0° | 46.8° |
| H112 | C11 | C12 | H121 | 152.1° | 73.8° |
