JK7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C07 | sing | 1.54Å | 1.57Å | |
| C10 | C09 | sing | 1.54Å | 1.54Å | |
| O06 | C05 | doub | 1.21Å | 1.23Å | |
| C07 | C05 | sing | 1.51Å | 1.54Å | |
| C07 | C08 | sing | 1.54Å | 1.58Å | |
| C05 | N04 | sing | 1.35Å | 1.40Å | |
| C09 | C08 | sing | 1.54Å | 1.54Å | |
| N04 | C03 | sing | 1.47Å | 1.46Å | |
| C03 | C11 | sing | 1.56Å | 1.53Å | |
| C03 | C02 | sing | 1.55Å | 1.65Å | |
| C11 | O12 | sing | 1.49Å | 1.47Å | |
| C11 | C19 | sing | 1.52Å | 1.46Å | |
| O12 | C13 | sing | 1.47Å | 1.45Å | |
| C18 | C19 | doub | 1.37Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| O01 | C02 | sing | 1.43Å | 1.44Å | |
| C19 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | C13 | sing | 1.56Å | 1.58Å | |
| C13 | C14 | sing | 1.52Å | 1.49Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.37Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C10 | C09 | 90.4° | 87.1° |
| C10 | C07 | C05 | 113.2° | 113.7° |
| C10 | C07 | C08 | 86.8° | 87.1° |
| C07 | C10 | H101 | 114.0° | 113.7° |
| C07 | C10 | H102 | 114.0° | 113.6° |
| C10 | C07 | H071 | 113.4° | 113.6° |
| C10 | C09 | C08 | 89.3° | 87.1° |
| C09 | C10 | H101 | 114.0° | 113.6° |
| C09 | C10 | H102 | 114.0° | 113.6° |
| C10 | C09 | H092 | 114.2° | 113.6° |
| C10 | C09 | H091 | 114.3° | 113.6° |
| O06 | C05 | C07 | 118.2° | 120.0° |
| O06 | C05 | N04 | 118.2° | 120.0° |
| C05 | C07 | C08 | 113.2° | 113.7° |
| C07 | C05 | N04 | 123.6° | 120.0° |
| C05 | C07 | H071 | 114.0° | 112.9° |
| C07 | C08 | C09 | 90.3° | 87.1° |
| C08 | C07 | H071 | 113.4° | 113.7° |
| C07 | C08 | H082 | 114.0° | 113.6° |
| C07 | C08 | H081 | 114.0° | 113.6° |
| C05 | N04 | C03 | 120.5° | 120.0° |
| C05 | N04 | H041 | 119.8° | 120.0° |
| C09 | C08 | H082 | 114.0° | 113.6° |
| C09 | C08 | H081 | 114.0° | 113.7° |
| C08 | C09 | H092 | 114.3° | 113.6° |
| C08 | C09 | H091 | 114.2° | 113.6° |
| N04 | C03 | C11 | 116.2° | 110.8° |
| N04 | C03 | C02 | 114.8° | 111.1° |
| N04 | C03 | H031 | 109.9° | 110.9° |
| C03 | N04 | H041 | 119.7° | 120.0° |
| C11 | C03 | C02 | 98.7° | 102.2° |
| C03 | C11 | O12 | 102.6° | 101.2° |
| C03 | C11 | C19 | 113.1° | 105.3° |
| C11 | C03 | H031 | 108.9° | 110.9° |
| C03 | C11 | H111 | 112.7° | 115.6° |
| C03 | C02 | O01 | 111.0° | 110.9° |
| C03 | C02 | C13 | 100.8° | 102.2° |
| C03 | C02 | H021 | 110.6° | 111.0° |
| C02 | C03 | H031 | 107.6° | 110.7° |
| O12 | C11 | C19 | 99.4° | 100.4° |
| C11 | O12 | C13 | 96.2° | 96.9° |
| O12 | C11 | H111 | 113.8° | 115.9° |
| C11 | C19 | C18 | 128.8° | 134.1° |
| C11 | C19 | C14 | 106.3° | 105.6° |
| C19 | C11 | H111 | 114.0° | 116.3° |
| O12 | C13 | C02 | 98.6° | 101.4° |
| O12 | C13 | C14 | 99.8° | 100.7° |
| O12 | C13 | H131 | 115.5° | 116.0° |
| C19 | C18 | C17 | 114.9° | 119.6° |
| C18 | C19 | C14 | 124.9° | 120.3° |
| C19 | C18 | H181 | 122.5° | 120.3° |
| C18 | C17 | C16 | 121.5° | 120.1° |
| C18 | C17 | H171 | 119.3° | 119.9° |
| C17 | C18 | H181 | 122.5° | 120.2° |
| O01 | C02 | C13 | 108.3° | 110.9° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| O01 | C02 | H021 | 113.8° | 110.8° |
| C19 | C14 | C13 | 104.4° | 105.6° |
| C19 | C14 | C15 | 120.2° | 120.3° |
| C02 | C13 | C14 | 113.1° | 105.3° |
| C02 | C13 | H131 | 113.3° | 115.6° |
| C13 | C02 | H021 | 111.6° | 110.8° |
| C13 | C14 | C15 | 135.4° | 134.1° |
| C14 | C13 | H131 | 114.7° | 115.7° |
| C17 | C16 | C15 | 122.4° | 120.2° |
| C16 | C17 | H171 | 119.3° | 119.9° |
| C17 | C16 | H161 | 118.8° | 119.9° |
| C14 | C15 | C16 | 116.0° | 119.6° |
| C14 | C15 | H151 | 122.0° | 120.2° |
| C16 | C15 | H151 | 122.0° | 120.2° |
| C15 | C16 | H161 | 118.8° | 119.9° |
| H101 | C10 | H102 | 109.5° | 112.9° |
| H082 | C08 | H081 | 109.5° | 112.8° |
| H092 | C09 | H091 | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C10 | C09 | H101 | 116.6° | 114.6° |
| C07 | C10 | C09 | H102 | 116.6° | 114.5° |
| C10 | C07 | C05 | O06 | 14.0° | 0.1° |
| C10 | C07 | C05 | C08 | 96.8° | 97.5° |
| C10 | C07 | C05 | H071 | 131.6° | 131.2° |
| C10 | C07 | C08 | H071 | 114.2° | 114.5° |
| C10 | C07 | C05 | N04 | 166.0° | 180.0° |
| C07 | C10 | C09 | C08 | 13.5° | 25.4° |
| C07 | C10 | H101 | H102 | 129.0° | 131.2° |
| C10 | C07 | C08 | H082 | 103.4° | 89.2° |
| C10 | C07 | C08 | H081 | 129.8° | 140.1° |
| C07 | C10 | C09 | H092 | 103.0° | 89.1° |
| C07 | C10 | C09 | H091 | 129.9° | 139.9° |
| C09 | C10 | C07 | C05 | 127.1° | 140.0° |
| C10 | C09 | C08 | H092 | 116.4° | 114.6° |
| C10 | C09 | C08 | H091 | 116.4° | 114.5° |
| C09 | C10 | H101 | H102 | 129.0° | 131.2° |
| C09 | C10 | C07 | H071 | 101.0° | 89.2° |
| C10 | C09 | C08 | H082 | 103.2° | 89.1° |
| C10 | C09 | C08 | H081 | 130.1° | 140.0° |
| C10 | C09 | H092 | H091 | 129.6° | 131.3° |
| O06 | C05 | C07 | N04 | 180.0° | 179.9° |
| O06 | C05 | C07 | C08 | 110.8° | 97.5° |
| O06 | C05 | N04 | C03 | 0.1° | 0.1° |
| O06 | C05 | N04 | H041 | 179.9° | 180.0° |
| O06 | C05 | C07 | H071 | 117.6° | 131.2° |
| C05 | C07 | C08 | H071 | 131.9° | 130.9° |
| C05 | C07 | C08 | C09 | 127.1° | 140.0° |
| C07 | C05 | N04 | C03 | 179.9° | 180.0° |
| C05 | C07 | C10 | H101 | 116.2° | 105.4° |
| C05 | C07 | C10 | H102 | 10.4° | 25.5° |
| C07 | C05 | N04 | H041 | 0.1° | 0.1° |
| C05 | C07 | C08 | H082 | 10.5° | 25.4° |
| C05 | C07 | C08 | H081 | 116.3° | 105.3° |
| C08 | C07 | C05 | N04 | 69.2° | 82.5° |
| C07 | C08 | C09 | H082 | 116.6° | 114.5° |
| C07 | C08 | C09 | H081 | 116.6° | 114.6° |
| C08 | C07 | C10 | H101 | 129.8° | 140.0° |
| C08 | C07 | C10 | H102 | 103.5° | 89.1° |
| C07 | C08 | H082 | H081 | 129.1° | 131.1° |
| C07 | C08 | C09 | H092 | 103.0° | 89.2° |
| C07 | C08 | C09 | H091 | 129.9° | 139.9° |
| C05 | N04 | C03 | H041 | 180.0° | 179.9° |
| C05 | N04 | C03 | C11 | 48.2° | 155.0° |
| C05 | N04 | C03 | C02 | 162.6° | 92.1° |
| C05 | N04 | C03 | H031 | 76.0° | 31.4° |
| N04 | C05 | C07 | H071 | 62.4° | 48.8° |
| C08 | C09 | C10 | H101 | 130.1° | 140.0° |
| C08 | C09 | C10 | H102 | 103.2° | 89.1° |
| C09 | C08 | C07 | H071 | 101.0° | 89.1° |
| C09 | C08 | H082 | H081 | 129.1° | 131.3° |
| C08 | C09 | H092 | H091 | 129.6° | 131.2° |
| N04 | C03 | C11 | C02 | 123.2° | 118.4° |
| N04 | C03 | C11 | H031 | 124.7° | 123.6° |
| N04 | C03 | C02 | H031 | 122.7° | 123.6° |
| N04 | C03 | C11 | O12 | 157.5° | 152.7° |
| N04 | C03 | C11 | C19 | 51.4° | 48.6° |
| N04 | C03 | C02 | O01 | 124.1° | 123.5° |
| N04 | C03 | C02 | C13 | 121.3° | 118.3° |
| N04 | C03 | C02 | H021 | 3.2° | 0.0° |
| N04 | C03 | C11 | H111 | 79.7° | 81.3° |
| C11 | C03 | C02 | H031 | 113.1° | 118.2° |
| C03 | C11 | O12 | C19 | 116.4° | 108.1° |
| C03 | C11 | O12 | H111 | 122.1° | 125.9° |
| C03 | C11 | C19 | H111 | 130.5° | 129.5° |
| C03 | C11 | O12 | C13 | 62.4° | 56.6° |
| C03 | C11 | C19 | C18 | 105.2° | 107.7° |
| C11 | C03 | C02 | O01 | 111.7° | 118.2° |
| C03 | C11 | C19 | C14 | 73.9° | 72.3° |
| C11 | C03 | C02 | C13 | 2.8° | 0.0° |
| C11 | C03 | C02 | H021 | 120.9° | 118.2° |
| C11 | C03 | N04 | H041 | 131.8° | 25.0° |
| C02 | C03 | C11 | O12 | 34.3° | 34.3° |
| C02 | C03 | C11 | C19 | 71.8° | 69.9° |
| C03 | C02 | C13 | O12 | 39.3° | 34.7° |
| C03 | C02 | O01 | C13 | 109.8° | 112.8° |
| C03 | C02 | O01 | H021 | 125.6° | 123.7° |
| C03 | C02 | C13 | H021 | 117.5° | 118.3° |
| C03 | C02 | C13 | C14 | 65.3° | 69.8° |
| C03 | C02 | C13 | H131 | 161.9° | 161.1° |
| C03 | C02 | O01 | H011 | 180.0° | 174.3° |
| C02 | C03 | N04 | H041 | 17.5° | 87.9° |
| C02 | C03 | C11 | H111 | 157.1° | 160.3° |
| O12 | C11 | C19 | H111 | 121.4° | 125.8° |
| O12 | C11 | C19 | C18 | 146.6° | 147.6° |
| O12 | C11 | C19 | C14 | 34.3° | 32.4° |
| C11 | O12 | C13 | C02 | 61.9° | 56.7° |
| C11 | O12 | C13 | C14 | 53.6° | 51.6° |
| C11 | O12 | C13 | H131 | 177.1° | 177.2° |
| O12 | C11 | C03 | H031 | 77.8° | 83.7° |
| C19 | C11 | O12 | C13 | 54.0° | 51.5° |
| C11 | C19 | C18 | C14 | 179.0° | 180.0° |
| C11 | C19 | C18 | C17 | 179.6° | 179.6° |
| C11 | C19 | C14 | C13 | 0.7° | 0.0° |
| C11 | C19 | C14 | C15 | 180.0° | 179.4° |
| C19 | C11 | C03 | H031 | 176.1° | 172.2° |
| C11 | C19 | C18 | H181 | 0.4° | 0.1° |
| O12 | C13 | C02 | O01 | 77.3° | 83.5° |
| O12 | C13 | C14 | C19 | 33.7° | 32.8° |
| O12 | C13 | C02 | C14 | 104.6° | 104.6° |
| O12 | C13 | C02 | H131 | 122.6° | 126.4° |
| O12 | C13 | C14 | H131 | 124.1° | 125.8° |
| O12 | C13 | C14 | C15 | 145.4° | 147.9° |
| O12 | C13 | C02 | H021 | 156.8° | 153.1° |
| C13 | O12 | C11 | H111 | 175.5° | 177.6° |
| C19 | C18 | C17 | H181 | 180.0° | 179.7° |
| C18 | C19 | C14 | C13 | 179.9° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 1.3° |
| C18 | C19 | C14 | C15 | 0.8° | 0.6° |
| C19 | C18 | C17 | H171 | 179.9° | 179.8° |
| C18 | C19 | C11 | H111 | 25.2° | 21.8° |
| C17 | C18 | C19 | C14 | 0.6° | 0.4° |
| C18 | C17 | C16 | H171 | 180.0° | 178.9° |
| C18 | C17 | C16 | C15 | 0.1° | 1.1° |
| C18 | C17 | C16 | H161 | 179.9° | 180.0° |
| O01 | C02 | C13 | H021 | 126.0° | 123.4° |
| O01 | C02 | C13 | C14 | 178.1° | 172.0° |
| O01 | C02 | C13 | H131 | 45.4° | 42.9° |
| O01 | C02 | C03 | H031 | 1.4° | 0.0° |
| C19 | C14 | C13 | C02 | 70.1° | 72.3° |
| C19 | C14 | C13 | C15 | 179.2° | 179.3° |
| C19 | C14 | C15 | C16 | 0.5° | 0.8° |
| C19 | C14 | C13 | H131 | 157.8° | 158.6° |
| C19 | C14 | C15 | H151 | 179.5° | 179.2° |
| C14 | C19 | C11 | H111 | 155.6° | 158.2° |
| C14 | C19 | C18 | H181 | 179.4° | 179.9° |
| C02 | C13 | C14 | H131 | 132.0° | 129.0° |
| C02 | C13 | C14 | C15 | 110.7° | 107.0° |
| C13 | C02 | O01 | H011 | 70.3° | 61.5° |
| C13 | C02 | C03 | H031 | 115.9° | 118.2° |
| C13 | C14 | C15 | C16 | 179.6° | 180.0° |
| C13 | C14 | C15 | H151 | 0.4° | 0.0° |
| C14 | C13 | C02 | H021 | 52.1° | 48.5° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | H161 | 180.0° | 178.9° |
| C17 | C16 | C15 | H151 | 179.9° | 180.0° |
| C16 | C17 | C18 | H181 | 179.8° | 179.1° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C15 | C14 | C13 | H131 | 21.3° | 22.1° |
| C14 | C15 | C16 | H161 | 179.9° | 179.0° |
| C15 | C16 | C17 | H171 | 179.9° | 180.0° |
| H101 | C10 | C07 | H071 | 15.6° | 25.4° |
| H101 | C10 | C09 | H092 | 13.7° | 25.5° |
| H101 | C10 | C09 | H091 | 113.5° | 105.5° |
| H102 | C10 | C07 | H071 | 142.3° | 156.3° |
| H102 | C10 | C09 | H092 | 140.4° | 156.3° |
| H102 | C10 | C09 | H091 | 13.2° | 25.4° |
| H131 | C13 | C02 | H021 | 80.6° | 80.5° |
| H151 | C15 | C16 | H161 | 0.1° | 1.0° |
| H171 | C17 | C16 | H161 | 0.1° | 1.1° |
| H171 | C17 | C18 | H181 | 0.2° | 0.1° |
| H011 | O01 | C02 | H021 | 54.4° | 62.0° |
| H021 | C02 | C03 | H031 | 125.9° | 123.6° |
| H031 | C03 | N04 | H041 | 104.0° | 148.7° |
| H031 | C03 | C11 | H111 | 45.0° | 42.3° |
| H071 | C07 | C08 | H082 | 142.3° | 156.3° |
| H071 | C07 | C08 | H081 | 15.6° | 25.6° |
| H082 | C08 | C09 | H092 | 140.4° | 156.3° |
| H082 | C08 | C09 | H091 | 13.2° | 25.4° |
| H081 | C08 | C09 | H092 | 13.6° | 25.4° |
| H081 | C08 | C09 | H091 | 113.5° | 105.5° |
