JJY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.54Å | 1.45Å | |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| O13 | C12 | doub | 1.21Å | 1.18Å | |
| C12 | C14 | sing | 1.47Å | 1.58Å | |
| C09 | C08 | sing | 1.51Å | 1.49Å | |
| C14 | C08 | doub | 1.40Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.36Å | Aromatic |
| C08 | N07 | sing | 1.32Å | 1.33Å | Aromatic |
| N07 | C06 | doub | 1.32Å | 1.24Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.35Å | Aromatic |
| C06 | C16 | sing | 1.40Å | 1.34Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.43Å | |
| C16 | C02 | sing | 1.47Å | 1.45Å | |
| C05 | C04 | sing | 1.53Å | 1.47Å | |
| C02 | O01 | doub | 1.21Å | 1.18Å | |
| C02 | C03 | sing | 1.52Å | 1.56Å | |
| C03 | C04 | sing | 1.54Å | 1.45Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C09 | 109.6° | 109.4° |
| C10 | C11 | C12 | 108.6° | 107.3° |
| C11 | C10 | H102 | 109.4° | 109.5° |
| C11 | C10 | H101 | 109.4° | 109.5° |
| C10 | C11 | H111 | 109.7° | 109.9° |
| C10 | C11 | H112 | 109.7° | 109.8° |
| C10 | C09 | C08 | 113.4° | 111.3° |
| C09 | C10 | H102 | 109.5° | 109.5° |
| C09 | C10 | H101 | 109.4° | 109.5° |
| C10 | C09 | H091 | 108.5° | 109.1° |
| C10 | C09 | H092 | 108.5° | 109.2° |
| C11 | C12 | O13 | 116.1° | 121.2° |
| C11 | C12 | C14 | 116.7° | 117.6° |
| C12 | C11 | H111 | 109.7° | 109.9° |
| C12 | C11 | H112 | 109.7° | 109.9° |
| O13 | C12 | C14 | 126.7° | 121.2° |
| C12 | C14 | C08 | 120.6° | 120.5° |
| C12 | C14 | C15 | 123.2° | 119.9° |
| C09 | C08 | C14 | 117.8° | 121.1° |
| C09 | C08 | N07 | 121.2° | 118.9° |
| C08 | C09 | H091 | 108.5° | 109.1° |
| C08 | C09 | H092 | 108.5° | 109.1° |
| C08 | C14 | C15 | 115.8° | 119.5° |
| C14 | C08 | N07 | 121.0° | 120.0° |
| C14 | C15 | C16 | 119.9° | 117.9° |
| C14 | C15 | H151 | 120.0° | 121.0° |
| C08 | N07 | C06 | 123.3° | 122.9° |
| N07 | C06 | C16 | 119.3° | 120.0° |
| N07 | C06 | C05 | 118.7° | 118.8° |
| C15 | C16 | C06 | 120.5° | 119.5° |
| C15 | C16 | C02 | 119.4° | 119.9° |
| C16 | C15 | H151 | 120.0° | 121.0° |
| C16 | C06 | C05 | 122.0° | 121.1° |
| C06 | C16 | C02 | 120.1° | 120.5° |
| C06 | C05 | C04 | 117.0° | 111.2° |
| C06 | C05 | H052 | 107.6° | 109.1° |
| C06 | C05 | H051 | 107.6° | 109.0° |
| C16 | C02 | O01 | 123.8° | 121.2° |
| C16 | C02 | C03 | 117.3° | 117.6° |
| C05 | C04 | C03 | 111.3° | 109.5° |
| C05 | C04 | H042 | 109.0° | 109.5° |
| C05 | C04 | H041 | 109.0° | 109.4° |
| C04 | C05 | H052 | 107.6° | 109.1° |
| C04 | C05 | H051 | 107.6° | 109.2° |
| O01 | C02 | C03 | 118.9° | 121.2° |
| C02 | C03 | C04 | 110.5° | 107.3° |
| C02 | C03 | H032 | 109.3° | 109.9° |
| C02 | C03 | H031 | 109.2° | 109.9° |
| C04 | C03 | H032 | 109.2° | 109.9° |
| C04 | C03 | H031 | 109.3° | 109.9° |
| C03 | C04 | H042 | 109.0° | 109.5° |
| C03 | C04 | H041 | 109.0° | 109.4° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.4° | 110.0° |
| H042 | C04 | H041 | 109.4° | 109.5° |
| H052 | C05 | H051 | 109.5° | 109.2° |
| H091 | C09 | H092 | 109.5° | 109.0° |
| H111 | C11 | H112 | 109.4° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C09 | H102 | 120.0° | 120.0° |
| C11 | C10 | C09 | H101 | 120.0° | 120.0° |
| C10 | C11 | C12 | H111 | 119.9° | 119.4° |
| C10 | C11 | C12 | H112 | 119.9° | 119.4° |
| C10 | C11 | C12 | O13 | 157.7° | 137.8° |
| C10 | C11 | C12 | C14 | 29.8° | 42.2° |
| C11 | C10 | C09 | C08 | 62.9° | 55.0° |
| C11 | C10 | H102 | H101 | 119.9° | 120.0° |
| C11 | C10 | C09 | H091 | 57.7° | 175.5° |
| C11 | C10 | C09 | H092 | 176.5° | 65.5° |
| C10 | C11 | H111 | H112 | 120.4° | 121.0° |
| C09 | C10 | C11 | C12 | 61.2° | 64.1° |
| C10 | C09 | C08 | H091 | 120.6° | 120.5° |
| C10 | C09 | C08 | H092 | 120.6° | 120.5° |
| C10 | C09 | C08 | C14 | 26.8° | 23.0° |
| C10 | C09 | C08 | N07 | 152.4° | 157.3° |
| C09 | C10 | H102 | H101 | 119.9° | 120.0° |
| C10 | C09 | H091 | H092 | 118.2° | 119.2° |
| C09 | C10 | C11 | H111 | 179.0° | 55.4° |
| C09 | C10 | C11 | H112 | 58.7° | 176.5° |
| C11 | C12 | O13 | C14 | 171.6° | 180.0° |
| C11 | C12 | C14 | C08 | 4.1° | 11.2° |
| C11 | C12 | C14 | C15 | 177.0° | 168.9° |
| C12 | C11 | C10 | H102 | 178.8° | 175.9° |
| C12 | C11 | C10 | H101 | 58.8° | 55.9° |
| C12 | C11 | H111 | H112 | 120.4° | 121.1° |
| O13 | C12 | C14 | C08 | 167.5° | 168.8° |
| O13 | C12 | C14 | C15 | 5.4° | 11.1° |
| O13 | C12 | C11 | H111 | 37.8° | 102.8° |
| O13 | C12 | C11 | H112 | 82.4° | 18.4° |
| C12 | C14 | C08 | C09 | 5.2° | 0.6° |
| C12 | C14 | C08 | C15 | 173.4° | 179.9° |
| C12 | C14 | C08 | N07 | 175.6° | 179.7° |
| C12 | C14 | C15 | C16 | 176.4° | 179.8° |
| C12 | C14 | C15 | H151 | 3.6° | 0.3° |
| C14 | C12 | C11 | H111 | 149.7° | 77.2° |
| C14 | C12 | C11 | H112 | 90.1° | 161.6° |
| C09 | C08 | C14 | N07 | 179.1° | 179.7° |
| C09 | C08 | C14 | C15 | 178.6° | 179.5° |
| C09 | C08 | N07 | C06 | 179.5° | 179.7° |
| C08 | C09 | C10 | H102 | 177.1° | 175.0° |
| C08 | C09 | C10 | H101 | 57.1° | 64.9° |
| C08 | C09 | H091 | H092 | 118.2° | 119.0° |
| C14 | C08 | N07 | C06 | 0.4° | 0.1° |
| C08 | C14 | C15 | C16 | 3.3° | 0.1° |
| C08 | C14 | C15 | H151 | 176.7° | 179.8° |
| C14 | C08 | C09 | H091 | 93.8° | 143.4° |
| C14 | C08 | C09 | H092 | 147.4° | 97.6° |
| C15 | C14 | C08 | N07 | 2.2° | 0.2° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | C06 | 2.6° | 0.1° |
| C14 | C15 | C16 | C02 | 177.5° | 179.6° |
| C08 | N07 | C06 | C16 | 0.4° | 0.2° |
| C08 | N07 | C06 | C05 | 180.0° | 179.7° |
| N07 | C08 | C09 | H091 | 87.1° | 36.8° |
| N07 | C08 | C09 | H092 | 31.8° | 82.2° |
| N07 | C06 | C16 | C15 | 0.7° | 0.3° |
| N07 | C06 | C16 | C05 | 179.6° | 179.9° |
| N07 | C06 | C16 | C02 | 179.4° | 179.4° |
| N07 | C06 | C05 | C04 | 160.4° | 157.1° |
| N07 | C06 | C05 | H052 | 39.3° | 36.7° |
| N07 | C06 | C05 | H051 | 78.6° | 82.5° |
| C15 | C16 | C06 | C02 | 180.0° | 179.7° |
| C15 | C16 | C06 | C05 | 178.9° | 179.6° |
| C15 | C16 | C02 | O01 | 5.6° | 11.0° |
| C15 | C16 | C02 | C03 | 173.1° | 169.0° |
| C16 | C06 | C05 | C04 | 19.2° | 23.0° |
| C06 | C16 | C02 | O01 | 174.4° | 168.7° |
| C06 | C16 | C02 | C03 | 7.0° | 11.3° |
| C06 | C16 | C15 | H151 | 177.4° | 179.9° |
| C16 | C06 | C05 | H052 | 140.3° | 143.5° |
| C16 | C06 | C05 | H051 | 101.8° | 97.4° |
| C05 | C06 | C16 | C02 | 1.0° | 0.7° |
| C06 | C05 | C04 | H052 | 121.1° | 120.4° |
| C06 | C05 | C04 | H051 | 121.1° | 120.4° |
| C06 | C05 | C04 | C03 | 47.2° | 55.1° |
| C06 | C05 | C04 | H042 | 73.1° | 65.0° |
| C06 | C05 | C04 | H041 | 167.5° | 175.0° |
| C06 | C05 | H052 | H051 | 116.6° | 119.0° |
| C16 | C02 | O01 | C03 | 178.7° | 180.0° |
| C16 | C02 | C03 | C04 | 34.2° | 42.3° |
| C02 | C16 | C15 | H151 | 2.5° | 0.4° |
| C16 | C02 | C03 | H032 | 85.9° | 161.7° |
| C16 | C02 | C03 | H031 | 154.4° | 77.1° |
| C05 | C04 | C03 | C02 | 52.4° | 64.1° |
| C05 | C04 | C03 | H042 | 120.3° | 120.1° |
| C05 | C04 | C03 | H041 | 120.3° | 119.9° |
| C05 | C04 | C03 | H032 | 67.8° | 176.4° |
| C05 | C04 | C03 | H031 | 172.5° | 55.3° |
| C05 | C04 | H042 | H041 | 119.1° | 120.0° |
| C04 | C05 | H052 | H051 | 116.6° | 119.2° |
| O01 | C02 | C03 | C04 | 147.0° | 137.7° |
| O01 | C02 | C03 | H032 | 92.8° | 18.3° |
| O01 | C02 | C03 | H031 | 26.8° | 102.9° |
| C02 | C03 | C04 | H032 | 120.2° | 119.5° |
| C02 | C03 | C04 | H031 | 120.2° | 119.4° |
| C02 | C03 | H032 | H031 | 119.5° | 121.1° |
| C02 | C03 | C04 | H042 | 67.9° | 56.0° |
| C02 | C03 | C04 | H041 | 172.7° | 176.0° |
| C04 | C03 | H032 | H031 | 119.6° | 121.0° |
| C03 | C04 | H042 | H041 | 119.2° | 120.0° |
| C03 | C04 | C05 | H052 | 168.3° | 175.5° |
| C03 | C04 | C05 | H051 | 73.9° | 65.3° |
| H102 | C10 | C09 | H091 | 62.3° | 64.5° |
| H102 | C10 | C09 | H092 | 56.5° | 54.5° |
| H102 | C10 | C11 | H111 | 58.9° | 64.6° |
| H102 | C10 | C11 | H112 | 61.3° | 56.5° |
| H101 | C10 | C09 | H091 | 177.7° | 55.5° |
| H101 | C10 | C09 | H092 | 63.5° | 174.6° |
| H101 | C10 | C11 | H111 | 61.0° | 175.4° |
| H101 | C10 | C11 | H112 | 178.7° | 63.5° |
| H032 | C03 | C04 | H042 | 171.9° | 63.5° |
| H032 | C03 | C04 | H041 | 52.5° | 56.5° |
| H031 | C03 | C04 | H042 | 52.2° | 175.4° |
| H031 | C03 | C04 | H041 | 67.2° | 64.6° |
| H042 | C04 | C05 | H052 | 48.0° | 55.4° |
| H042 | C04 | C05 | H051 | 165.8° | 174.7° |
| H041 | C04 | C05 | H052 | 71.4° | 64.6° |
| H041 | C04 | C05 | H051 | 46.4° | 54.6° |
