K5J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | sing | 1.54Å | 1.52Å | |
| C21 | C03 | sing | 1.55Å | 1.54Å | |
| C22 | C24 | sing | 1.53Å | 1.51Å | |
| C22 | C23 | sing | 1.54Å | 1.53Å | |
| C24 | C23 | sing | 1.53Å | 1.51Å | |
| C03 | N04 | sing | 1.46Å | 1.46Å | |
| C03 | C02 | sing | 1.52Å | 1.53Å | |
| C23 | C02 | sing | 1.52Å | 1.47Å | |
| N04 | C05 | sing | 1.35Å | 1.41Å | |
| O20 | C05 | doub | 1.21Å | 1.22Å | |
| C15 | S13 | sing | 1.81Å | 1.67Å | |
| O16 | S13 | doub | 1.42Å | 1.41Å | |
| C05 | C06 | sing | 1.51Å | 1.54Å | |
| C02 | O01 | doub | 1.21Å | 1.21Å | |
| C06 | C07 | sing | 1.53Å | 1.55Å | |
| S13 | O14 | doub | 1.42Å | 1.40Å | |
| S13 | C12 | sing | 1.76Å | 1.64Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.53Å | 1.54Å | |
| O09 | C08 | sing | 1.43Å | 1.41Å | |
| O09 | C10 | sing | 1.36Å | 1.35Å | |
| C10 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C03 | 106.6° | 103.7° |
| C21 | C22 | C24 | 118.2° | 118.2° |
| C21 | C22 | C23 | 108.2° | 106.1° |
| C22 | C21 | H211 | 110.2° | 110.5° |
| C22 | C21 | H212 | 110.2° | 110.6° |
| C21 | C22 | H221 | 118.7° | 117.5° |
| C21 | C03 | N04 | 114.8° | 110.7° |
| C21 | C03 | C02 | 104.6° | 102.9° |
| C03 | C21 | H211 | 110.2° | 110.6° |
| C03 | C21 | H212 | 110.2° | 110.6° |
| C21 | C03 | H031 | 110.0° | 110.7° |
| C24 | C22 | C23 | 59.6° | 59.8° |
| C22 | C24 | C23 | 60.8° | 60.4° |
| C24 | C22 | H221 | 118.9° | 119.4° |
| C22 | C24 | H241 | 119.9° | 117.5° |
| C22 | C24 | H242 | 119.9° | 117.5° |
| C22 | C23 | C24 | 59.6° | 59.8° |
| C22 | C23 | C02 | 106.7° | 106.8° |
| C23 | C22 | H221 | 118.5° | 122.4° |
| C22 | C23 | H231 | 118.6° | 121.3° |
| C24 | C23 | C02 | 117.2° | 118.2° |
| C23 | C24 | H241 | 119.9° | 117.5° |
| C23 | C24 | H242 | 119.9° | 117.5° |
| C24 | C23 | H231 | 119.1° | 119.3° |
| N04 | C03 | C02 | 105.8° | 110.7° |
| C03 | N04 | C05 | 123.3° | 120.0° |
| N04 | C03 | H031 | 111.2° | 110.6° |
| C03 | N04 | H041 | 118.4° | 120.0° |
| C03 | C02 | C23 | 110.0° | 104.8° |
| C03 | C02 | O01 | 124.0° | 127.6° |
| C02 | C03 | H031 | 110.2° | 110.9° |
| C23 | C02 | O01 | 126.0° | 127.6° |
| C02 | C23 | H231 | 119.8° | 117.7° |
| N04 | C05 | O20 | 118.5° | 120.0° |
| N04 | C05 | C06 | 121.2° | 120.0° |
| C05 | N04 | H041 | 118.3° | 120.0° |
| O20 | C05 | C06 | 120.3° | 119.9° |
| C15 | S13 | O16 | 103.6° | 110.6° |
| C15 | S13 | O14 | 105.9° | 110.5° |
| C15 | S13 | C12 | 106.4° | 104.4° |
| S13 | C15 | H151 | 109.5° | 109.5° |
| S13 | C15 | H152 | 109.5° | 109.5° |
| S13 | C15 | H153 | 109.5° | 109.5° |
| O16 | S13 | O14 | 117.8° | 121.0° |
| O16 | S13 | C12 | 110.2° | 104.3° |
| C05 | C06 | C07 | 115.4° | 109.5° |
| C05 | C06 | H062 | 108.0° | 109.4° |
| C05 | C06 | H061 | 108.0° | 109.5° |
| C06 | C07 | C08 | 114.8° | 109.4° |
| C07 | C06 | H062 | 108.0° | 109.5° |
| C07 | C06 | H061 | 108.0° | 109.5° |
| C06 | C07 | H071 | 108.1° | 109.4° |
| C06 | C07 | H072 | 108.1° | 109.4° |
| O14 | S13 | C12 | 111.9° | 104.2° |
| S13 | C12 | C11 | 119.9° | 120.0° |
| S13 | C12 | C17 | 122.4° | 119.9° |
| C12 | C11 | C10 | 123.5° | 120.0° |
| C11 | C12 | C17 | 117.3° | 120.0° |
| C12 | C11 | H111 | 118.3° | 120.0° |
| C11 | C10 | O09 | 119.4° | 120.1° |
| C11 | C10 | C19 | 118.2° | 119.8° |
| C10 | C11 | H111 | 118.3° | 120.0° |
| C12 | C17 | C18 | 120.7° | 120.1° |
| C12 | C17 | H171 | 119.6° | 120.0° |
| C07 | C08 | O09 | 107.8° | 109.4° |
| C08 | C07 | H071 | 108.1° | 109.5° |
| C08 | C07 | H072 | 108.1° | 109.5° |
| C07 | C08 | H081 | 109.9° | 109.5° |
| C07 | C08 | H082 | 109.9° | 109.5° |
| C08 | O09 | C10 | 120.9° | 117.0° |
| O09 | C08 | H081 | 109.9° | 109.5° |
| O09 | C08 | H082 | 109.9° | 109.5° |
| O09 | C10 | C19 | 121.8° | 120.1° |
| C10 | C19 | C18 | 120.0° | 119.9° |
| C10 | C19 | H191 | 120.0° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.1° |
| C18 | C17 | H171 | 119.7° | 119.9° |
| C17 | C18 | H181 | 120.0° | 119.9° |
| C19 | C18 | H181 | 120.0° | 120.0° |
| C18 | C19 | H191 | 120.0° | 120.1° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H151 | C15 | H153 | 109.4° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.4° |
| H211 | C21 | H212 | 109.5° | 110.6° |
| H241 | C24 | H242 | 109.5° | 115.5° |
| H062 | C06 | H061 | 109.5° | 109.4° |
| H071 | C07 | H072 | 109.4° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C03 | H211 | 119.5° | 118.5° |
| C22 | C21 | C03 | H212 | 119.6° | 118.6° |
| C21 | C22 | C24 | C23 | 95.6° | 92.9° |
| C21 | C22 | C24 | H221 | 156.5° | 154.5° |
| C21 | C22 | C23 | H221 | 138.9° | 138.7° |
| C22 | C21 | C03 | N04 | 134.3° | 80.6° |
| C22 | C21 | C03 | C02 | 18.8° | 37.8° |
| C21 | C22 | C23 | C02 | 0.3° | 0.4° |
| C22 | C21 | H211 | H212 | 121.3° | 122.8° |
| C21 | C22 | C24 | H241 | 154.7° | 159.5° |
| C21 | C22 | C24 | H242 | 14.2° | 14.7° |
| C22 | C21 | C03 | H031 | 99.5° | 156.3° |
| C21 | C22 | C23 | H231 | 138.7° | 138.3° |
| C03 | C21 | C22 | C24 | 52.4° | 86.9° |
| C03 | C21 | C22 | C23 | 12.2° | 23.0° |
| C21 | C03 | N04 | C02 | 114.7° | 113.5° |
| C21 | C03 | N04 | H031 | 125.6° | 123.1° |
| C21 | C03 | C02 | H031 | 118.2° | 118.4° |
| C21 | C03 | C02 | C23 | 19.3° | 38.4° |
| C21 | C03 | N04 | C05 | 145.9° | 155.0° |
| C21 | C03 | C02 | O01 | 159.7° | 141.6° |
| C03 | C21 | H211 | H212 | 121.3° | 122.9° |
| C03 | C21 | C22 | H221 | 151.0° | 118.1° |
| C21 | C03 | N04 | H041 | 34.1° | 25.0° |
| C24 | C22 | C23 | H221 | 108.6° | 107.6° |
| C22 | C24 | C23 | H241 | 109.7° | 107.6° |
| C22 | C24 | C23 | H242 | 109.7° | 107.6° |
| C24 | C22 | C23 | C02 | 112.2° | 113.3° |
| C24 | C22 | C21 | H211 | 67.2° | 31.6° |
| C24 | C22 | C21 | H212 | 172.0° | 154.4° |
| C22 | C24 | H241 | H242 | 144.3° | 145.5° |
| C24 | C22 | C23 | H231 | 108.7° | 108.0° |
| C22 | C23 | C02 | C03 | 12.0° | 24.2° |
| C22 | C23 | C02 | H231 | 138.5° | 140.5° |
| C22 | C23 | C02 | O01 | 167.0° | 155.8° |
| C23 | C22 | C21 | H211 | 131.8° | 95.6° |
| C23 | C22 | C21 | H212 | 107.3° | 141.6° |
| C24 | C23 | C02 | C03 | 51.9° | 88.5° |
| C24 | C23 | C02 | H231 | 157.6° | 155.3° |
| C24 | C23 | C02 | O01 | 129.0° | 91.5° |
| C23 | C24 | H241 | H242 | 144.3° | 145.5° |
| N04 | C03 | C02 | H031 | 120.3° | 123.2° |
| N04 | C03 | C02 | C23 | 140.9° | 80.0° |
| C03 | N04 | C05 | H041 | 180.0° | 180.0° |
| C03 | N04 | C05 | O20 | 1.3° | 0.0° |
| C03 | N04 | C05 | C06 | 179.6° | 180.0° |
| N04 | C03 | C02 | O01 | 38.2° | 100.0° |
| N04 | C03 | C21 | H211 | 106.2° | 160.9° |
| N04 | C03 | C21 | H212 | 14.7° | 37.9° |
| C03 | C02 | C23 | O01 | 179.0° | 180.0° |
| C02 | C03 | N04 | C05 | 99.4° | 91.5° |
| C02 | C03 | C21 | H211 | 138.4° | 80.7° |
| C02 | C03 | C21 | H212 | 100.7° | 156.3° |
| C02 | C03 | N04 | H041 | 80.6° | 88.5° |
| C03 | C02 | C23 | H231 | 150.5° | 116.2° |
| C02 | C23 | C22 | H221 | 139.2° | 139.1° |
| C02 | C23 | C24 | H241 | 156.1° | 158.5° |
| C02 | C23 | C24 | H242 | 15.5° | 13.7° |
| C23 | C02 | C03 | H031 | 98.9° | 156.8° |
| N04 | C05 | O20 | C06 | 178.3° | 180.0° |
| N04 | C05 | C06 | C07 | 117.9° | 180.0° |
| C05 | N04 | C03 | H031 | 20.2° | 31.9° |
| N04 | C05 | C06 | H062 | 121.3° | 60.0° |
| N04 | C05 | C06 | H061 | 3.0° | 59.9° |
| O20 | C05 | C06 | C07 | 63.9° | 0.0° |
| O20 | C05 | N04 | H041 | 178.6° | 180.0° |
| O20 | C05 | C06 | H062 | 57.0° | 120.0° |
| O20 | C05 | C06 | H061 | 175.3° | 120.0° |
| C15 | S13 | O16 | O14 | 116.6° | 131.5° |
| C15 | S13 | O16 | C12 | 113.4° | 111.8° |
| C15 | S13 | O14 | C12 | 115.5° | 111.7° |
| C15 | S13 | C12 | C11 | 58.8° | 90.0° |
| C15 | S13 | C12 | C17 | 113.8° | 90.0° |
| S13 | C15 | H151 | H152 | 120.0° | 120.0° |
| S13 | C15 | H151 | H153 | 120.0° | 120.0° |
| S13 | C15 | H152 | H153 | 120.0° | 120.0° |
| O16 | S13 | O14 | C12 | 129.2° | 116.8° |
| O16 | S13 | C12 | C11 | 52.9° | 153.9° |
| O16 | S13 | C12 | C17 | 134.6° | 26.1° |
| O16 | S13 | C15 | H151 | 180.0° | 171.7° |
| O16 | S13 | C15 | H152 | 60.0° | 51.6° |
| O16 | S13 | C15 | H153 | 60.0° | 68.3° |
| C05 | C06 | C07 | H062 | 120.9° | 120.0° |
| C05 | C06 | C07 | H061 | 120.8° | 120.0° |
| C05 | C06 | C07 | C08 | 141.6° | 180.0° |
| C06 | C05 | N04 | H041 | 0.4° | 0.0° |
| C05 | C06 | H062 | H061 | 117.3° | 119.9° |
| C05 | C06 | C07 | H071 | 97.6° | 60.0° |
| C05 | C06 | C07 | H072 | 20.8° | 60.0° |
| O01 | C02 | C03 | H031 | 82.1° | 23.2° |
| O01 | C02 | C23 | H231 | 28.5° | 63.7° |
| C06 | C07 | C08 | H071 | 120.8° | 120.0° |
| C06 | C07 | C08 | H072 | 120.8° | 120.0° |
| C06 | C07 | C08 | O09 | 60.0° | 180.0° |
| C07 | C06 | H062 | H061 | 117.3° | 120.0° |
| C06 | C07 | H071 | H072 | 117.6° | 120.0° |
| C06 | C07 | C08 | H081 | 179.8° | 60.0° |
| C06 | C07 | C08 | H082 | 59.7° | 60.0° |
| O14 | S13 | C12 | C11 | 174.0° | 26.0° |
| O14 | S13 | C12 | C17 | 1.4° | 154.0° |
| O14 | S13 | C15 | H151 | 55.3° | 51.6° |
| O14 | S13 | C15 | H152 | 64.6° | 171.6° |
| O14 | S13 | C15 | H153 | 175.3° | 68.4° |
| S13 | C12 | C11 | C17 | 172.9° | 180.0° |
| S13 | C12 | C11 | C10 | 178.0° | 180.0° |
| S13 | C12 | C17 | C18 | 175.4° | 179.7° |
| C12 | S13 | C15 | H151 | 63.8° | 60.0° |
| C12 | S13 | C15 | H152 | 176.2° | 60.1° |
| C12 | S13 | C15 | H153 | 56.2° | 180.0° |
| S13 | C12 | C17 | H171 | 4.6° | 0.3° |
| S13 | C12 | C11 | H111 | 2.0° | 0.1° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C12 | C11 | C10 | O09 | 177.6° | 179.7° |
| C12 | C11 | C10 | C19 | 5.9° | 0.0° |
| C11 | C12 | C17 | C18 | 2.6° | 0.3° |
| C11 | C12 | C17 | H171 | 177.4° | 179.7° |
| C10 | C11 | C12 | C17 | 5.1° | 0.0° |
| C11 | C10 | O09 | C08 | 114.6° | 179.7° |
| C11 | C10 | O09 | C19 | 171.3° | 179.7° |
| C11 | C10 | C19 | C18 | 4.3° | 0.3° |
| C11 | C10 | C19 | H191 | 175.7° | 179.7° |
| C12 | C17 | C18 | H171 | 180.0° | 179.5° |
| C12 | C17 | C18 | C19 | 1.3° | 0.6° |
| C17 | C12 | C11 | H111 | 174.9° | 180.0° |
| C12 | C17 | C18 | H181 | 178.7° | 179.5° |
| C07 | C08 | O09 | H081 | 119.7° | 120.0° |
| C07 | C08 | O09 | H082 | 119.7° | 120.0° |
| C07 | C08 | O09 | C10 | 169.8° | 180.0° |
| C08 | C07 | C06 | H062 | 20.7° | 60.0° |
| C08 | C07 | C06 | H061 | 97.6° | 60.0° |
| C08 | C07 | H071 | H072 | 117.6° | 120.1° |
| C07 | C08 | H081 | H082 | 120.8° | 120.0° |
| C08 | O09 | C10 | C19 | 74.1° | 0.0° |
| O09 | C08 | C07 | H071 | 60.8° | 60.0° |
| O09 | C08 | C07 | H072 | 179.2° | 60.0° |
| O09 | C08 | H081 | H082 | 120.8° | 120.0° |
| O09 | C10 | C19 | C18 | 175.7° | 180.0° |
| C10 | O09 | C08 | H081 | 50.1° | 60.0° |
| C10 | O09 | C08 | H082 | 70.5° | 60.0° |
| O09 | C10 | C11 | H111 | 2.4° | 0.4° |
| O09 | C10 | C19 | H191 | 4.3° | 0.0° |
| C10 | C19 | C18 | C17 | 2.1° | 0.5° |
| C10 | C19 | C18 | H191 | 180.0° | 180.0° |
| C19 | C10 | C11 | H111 | 174.0° | 179.9° |
| C10 | C19 | C18 | H181 | 177.9° | 179.5° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | H191 | 177.9° | 179.4° |
| C19 | C18 | C17 | H171 | 178.7° | 180.0° |
| H151 | C15 | H152 | H153 | 119.9° | 120.0° |
| H171 | C17 | C18 | H181 | 1.3° | 0.1° |
| H211 | C21 | C22 | H221 | 89.4° | 123.4° |
| H211 | C21 | C03 | H031 | 20.0° | 37.8° |
| H212 | C21 | C22 | H221 | 31.4° | 0.6° |
| H212 | C21 | C03 | H031 | 140.9° | 85.1° |
| H221 | C22 | C24 | H241 | 1.8° | 5.0° |
| H221 | C22 | C24 | H242 | 142.4° | 139.8° |
| H221 | C22 | C23 | H231 | 0.1° | 0.4° |
| H241 | C24 | C23 | H231 | 1.7° | 3.6° |
| H242 | C24 | C23 | H231 | 142.3° | 141.1° |
| H031 | C03 | N04 | H041 | 159.7° | 148.1° |
| H062 | C06 | C07 | H071 | 141.5° | 180.0° |
| H062 | C06 | C07 | H072 | 100.1° | 60.0° |
| H061 | C06 | C07 | H071 | 23.2° | 60.0° |
| H061 | C06 | C07 | H072 | 141.6° | 180.0° |
| H071 | C07 | C08 | H081 | 59.0° | 180.0° |
| H071 | C07 | C08 | H082 | 179.5° | 60.0° |
| H072 | C07 | C08 | H081 | 59.4° | 60.0° |
| H072 | C07 | C08 | H082 | 61.1° | 180.0° |
| H181 | C18 | C19 | H191 | 2.1° | 0.5° |
