K5M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | S15 | doub | 1.42Å | 1.47Å | |
| O18 | S15 | doub | 1.42Å | 1.47Å | |
| S15 | C16 | sing | 1.81Å | 1.83Å | |
| S15 | C14 | sing | 1.76Å | 1.82Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| O01 | C02 | doub | 1.21Å | 1.18Å | |
| C23 | C24 | sing | 1.56Å | 1.55Å | |
| C23 | C02 | sing | 1.52Å | 1.60Å | |
| C23 | C22 | sing | 1.54Å | 1.56Å | |
| C24 | C22 | sing | 1.53Å | 1.55Å | |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | O09 | sing | 1.36Å | 1.43Å | |
| C02 | C03 | sing | 1.52Å | 1.40Å | |
| C22 | C21 | sing | 1.54Å | 1.41Å | |
| C08 | O09 | sing | 1.43Å | 1.43Å | |
| C08 | C07 | sing | 1.53Å | 1.56Å | |
| C03 | C21 | sing | 1.55Å | 1.66Å | |
| C03 | N04 | sing | 1.47Å | 1.47Å | |
| O20 | C05 | doub | 1.21Å | 1.19Å | |
| C07 | C06 | sing | 1.53Å | 1.57Å | |
| N04 | C05 | sing | 1.35Å | 1.48Å | |
| C05 | C06 | sing | 1.51Å | 1.55Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | 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 | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | 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 | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | S15 | O18 | 101.8° | 121.0° |
| O17 | S15 | C16 | 112.3° | 110.6° |
| O17 | S15 | C14 | 112.7° | 104.3° |
| O18 | S15 | C16 | 109.3° | 110.5° |
| O18 | S15 | C14 | 110.3° | 104.3° |
| C16 | S15 | C14 | 110.1° | 104.4° |
| S15 | C16 | H161 | 109.5° | 109.5° |
| S15 | C16 | H163 | 109.5° | 109.5° |
| S15 | C16 | H162 | 109.4° | 109.5° |
| S15 | C14 | C13 | 121.5° | 119.9° |
| S15 | C14 | C19 | 117.2° | 119.9° |
| C14 | C13 | C12 | 118.5° | 120.1° |
| C13 | C14 | C19 | 121.3° | 120.1° |
| C14 | C13 | H131 | 120.7° | 120.0° |
| C13 | C12 | C11 | 120.0° | 120.1° |
| C12 | C13 | H131 | 120.7° | 119.9° |
| C13 | C12 | H121 | 120.0° | 120.0° |
| C14 | C19 | C10 | 120.8° | 119.9° |
| C14 | C19 | H191 | 119.6° | 120.1° |
| C12 | C11 | C10 | 121.3° | 119.9° |
| C12 | C11 | H111 | 119.4° | 120.1° |
| C11 | C12 | H121 | 120.0° | 119.9° |
| C19 | C10 | C11 | 118.1° | 119.9° |
| C19 | C10 | O09 | 119.7° | 120.0° |
| C10 | C19 | H191 | 119.6° | 120.0° |
| O01 | C02 | C23 | 120.3° | 127.7° |
| O01 | C02 | C03 | 133.8° | 127.6° |
| C24 | C23 | C02 | 137.3° | 118.4° |
| C24 | C23 | C22 | 59.7° | 59.1° |
| C23 | C24 | C22 | 60.4° | 59.7° |
| C23 | C24 | H241 | 119.9° | 118.3° |
| C23 | C24 | H242 | 120.0° | 117.1° |
| C24 | C23 | H231 | 111.6° | 119.1° |
| C02 | C23 | C22 | 102.1° | 106.7° |
| C23 | C02 | C03 | 105.9° | 104.8° |
| C02 | C23 | H231 | 111.1° | 117.4° |
| C23 | C22 | C24 | 59.9° | 61.2° |
| C23 | C22 | C21 | 110.9° | 106.1° |
| C23 | C22 | H221 | 110.1° | 121.5° |
| C22 | C23 | H231 | 111.5° | 122.5° |
| C24 | C22 | C21 | 136.7° | 118.0° |
| C24 | C22 | H221 | 110.2° | 119.4° |
| C22 | C24 | H241 | 119.9° | 117.4° |
| C22 | C24 | H242 | 119.9° | 117.4° |
| C11 | C10 | O09 | 122.2° | 120.1° |
| C10 | C11 | H111 | 119.3° | 120.0° |
| C10 | O09 | C08 | 119.0° | 117.0° |
| C02 | C03 | C21 | 104.1° | 102.9° |
| C02 | C03 | N04 | 109.7° | 110.7° |
| C02 | C03 | H031 | 111.3° | 110.7° |
| C22 | C21 | C03 | 103.4° | 103.8° |
| C22 | C21 | H212 | 111.0° | 110.6° |
| C22 | C21 | H211 | 111.0° | 110.6° |
| C21 | C22 | H221 | 112.3° | 117.5° |
| O09 | C08 | C07 | 108.3° | 109.5° |
| O09 | C08 | H081 | 109.8° | 109.5° |
| O09 | C08 | H082 | 109.8° | 109.5° |
| C08 | C07 | C06 | 119.0° | 109.5° |
| C08 | C07 | H071 | 107.0° | 109.4° |
| C08 | C07 | H072 | 107.0° | 109.5° |
| C07 | C08 | H081 | 109.7° | 109.4° |
| C07 | C08 | H082 | 109.7° | 109.5° |
| C21 | C03 | N04 | 113.7° | 110.8° |
| C03 | C21 | H212 | 111.0° | 110.6° |
| C03 | C21 | H211 | 111.0° | 110.5° |
| C21 | C03 | H031 | 107.8° | 110.7° |
| C03 | N04 | C05 | 120.3° | 120.0° |
| N04 | C03 | H031 | 110.2° | 110.7° |
| C03 | N04 | H041 | 119.8° | 119.9° |
| O20 | C05 | N04 | 120.4° | 120.0° |
| O20 | C05 | C06 | 121.2° | 120.0° |
| C07 | C06 | C05 | 112.3° | 109.5° |
| C07 | C06 | H061 | 108.8° | 109.5° |
| C07 | C06 | H062 | 108.8° | 109.5° |
| C06 | C07 | H071 | 107.0° | 109.5° |
| C06 | C07 | H072 | 107.0° | 109.5° |
| N04 | C05 | C06 | 118.4° | 120.0° |
| C05 | N04 | H041 | 119.8° | 120.0° |
| C05 | C06 | H061 | 108.8° | 109.4° |
| C05 | C06 | H062 | 108.8° | 109.4° |
| H212 | C21 | H211 | 109.5° | 110.5° |
| H241 | C24 | H242 | 109.5° | 115.5° |
| H061 | C06 | H062 | 109.4° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.4° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.4° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H163 | C16 | H162 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | S15 | O18 | C16 | 118.9° | 131.6° |
| O17 | S15 | O18 | C14 | 119.9° | 116.7° |
| O17 | S15 | C16 | C14 | 126.4° | 111.6° |
| O17 | S15 | C14 | C13 | 49.0° | 153.9° |
| O17 | S15 | C14 | C19 | 132.0° | 25.8° |
| O17 | S15 | C16 | H161 | 180.0° | 68.3° |
| O17 | S15 | C16 | H163 | 60.0° | 171.6° |
| O17 | S15 | C16 | H162 | 60.0° | 51.6° |
| O18 | S15 | C16 | C14 | 121.3° | 111.6° |
| O18 | S15 | C14 | C13 | 64.1° | 26.1° |
| O18 | S15 | C14 | C19 | 114.9° | 153.6° |
| O18 | S15 | C16 | H161 | 67.8° | 68.4° |
| O18 | S15 | C16 | H163 | 172.2° | 51.6° |
| O18 | S15 | C16 | H162 | 52.2° | 171.6° |
| C16 | S15 | C14 | C13 | 175.2° | 90.0° |
| C16 | S15 | C14 | C19 | 5.8° | 90.3° |
| S15 | C16 | H161 | H163 | 120.0° | 120.0° |
| S15 | C16 | H161 | H162 | 120.0° | 120.0° |
| S15 | C16 | H163 | H162 | 120.0° | 120.0° |
| S15 | C14 | C13 | C19 | 179.0° | 179.7° |
| S15 | C14 | C13 | C12 | 179.2° | 180.0° |
| S15 | C14 | C19 | C10 | 179.7° | 179.7° |
| S15 | C14 | C13 | H131 | 0.8° | 0.3° |
| C14 | S15 | C16 | H161 | 53.6° | 180.0° |
| C14 | S15 | C16 | H163 | 66.4° | 60.0° |
| C14 | S15 | C16 | H162 | 173.5° | 60.0° |
| S15 | C14 | C19 | H191 | 0.4° | 0.3° |
| C14 | C13 | C12 | H131 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.3° | 0.3° |
| C13 | C14 | C19 | C10 | 0.6° | 0.0° |
| C14 | C13 | C12 | H121 | 179.7° | 179.7° |
| C13 | C14 | C19 | H191 | 179.4° | 180.0° |
| C12 | C13 | C14 | C19 | 0.2° | 0.3° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 1.0° | 0.0° |
| C13 | C12 | C11 | H111 | 179.0° | 180.0° |
| C14 | C19 | C10 | H191 | 180.0° | 180.0° |
| C14 | C19 | C10 | C11 | 1.2° | 0.3° |
| C14 | C19 | C10 | O09 | 179.9° | 180.0° |
| C19 | C14 | C13 | H131 | 179.8° | 180.0° |
| C12 | C11 | C10 | C19 | 1.4° | 0.3° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | O09 | 180.0° | 180.0° |
| C11 | C12 | C13 | H131 | 179.7° | 180.0° |
| C19 | C10 | C11 | O09 | 178.7° | 179.7° |
| C19 | C10 | O09 | C08 | 62.9° | 179.7° |
| C19 | C10 | C11 | H111 | 178.6° | 179.7° |
| O01 | C02 | C23 | C24 | 149.9° | 140.6° |
| O01 | C02 | C23 | C03 | 180.0° | 179.9° |
| O01 | C02 | C23 | C22 | 152.0° | 156.0° |
| O01 | C02 | C03 | C21 | 143.0° | 141.6° |
| O01 | C02 | C03 | N04 | 21.0° | 23.2° |
| O01 | C02 | C03 | H031 | 101.2° | 100.0° |
| O01 | C02 | C23 | H231 | 33.0° | 14.1° |
| C24 | C23 | C02 | C22 | 58.1° | 63.5° |
| C24 | C23 | C02 | H231 | 177.2° | 154.7° |
| C24 | C23 | C22 | H231 | 103.2° | 107.0° |
| C23 | C24 | C22 | H241 | 109.6° | 108.4° |
| C23 | C24 | C22 | H242 | 109.6° | 106.9° |
| C24 | C23 | C02 | C03 | 30.2° | 39.5° |
| C24 | C23 | C22 | C21 | 132.8° | 113.5° |
| C24 | C23 | C22 | H221 | 102.3° | 108.7° |
| C23 | C24 | H241 | H242 | 144.6° | 146.1° |
| C02 | C23 | C22 | H231 | 118.7° | 139.5° |
| C02 | C23 | C22 | C21 | 5.3° | 0.1° |
| C23 | C02 | C03 | C21 | 36.9° | 38.3° |
| C23 | C02 | C03 | N04 | 158.9° | 156.7° |
| C02 | C23 | C22 | H221 | 119.6° | 137.8° |
| C02 | C23 | C24 | H241 | 176.3° | 13.7° |
| C02 | C23 | C24 | H242 | 35.4° | 159.3° |
| C23 | C02 | C03 | H031 | 78.9° | 80.1° |
| C22 | C23 | C02 | C03 | 28.0° | 23.9° |
| C23 | C22 | C21 | H221 | 123.6° | 139.8° |
| C23 | C22 | C21 | C03 | 15.3° | 23.3° |
| C23 | C22 | C21 | H212 | 103.7° | 95.3° |
| C23 | C22 | C21 | H211 | 134.3° | 141.9° |
| C24 | C22 | C21 | H221 | 168.6° | 154.7° |
| C24 | C22 | C21 | C03 | 52.6° | 42.1° |
| C24 | C22 | C21 | H212 | 171.6° | 160.8° |
| C24 | C22 | C21 | H211 | 66.4° | 76.4° |
| C22 | C24 | H241 | H242 | 144.5° | 145.4° |
| C11 | C10 | O09 | C08 | 118.5° | 0.0° |
| C10 | C11 | C12 | H121 | 179.1° | 180.0° |
| C11 | C10 | C19 | H191 | 178.8° | 179.7° |
| C10 | O09 | C08 | C07 | 161.7° | 180.0° |
| C10 | O09 | C08 | H081 | 78.5° | 60.1° |
| C10 | O09 | C08 | H082 | 41.9° | 60.0° |
| O09 | C10 | C11 | H111 | 0.0° | 0.0° |
| O09 | C10 | C19 | H191 | 0.1° | 0.0° |
| C02 | C03 | C21 | C22 | 33.7° | 37.9° |
| C02 | C03 | C21 | N04 | 119.4° | 118.4° |
| C02 | C03 | C21 | H031 | 118.2° | 118.4° |
| C02 | C03 | N04 | H031 | 122.8° | 123.2° |
| C02 | C03 | N04 | C05 | 84.4° | 86.5° |
| C02 | C03 | C21 | H212 | 85.3° | 80.7° |
| C02 | C03 | C21 | H211 | 152.7° | 156.5° |
| C03 | C02 | C23 | H231 | 147.0° | 165.8° |
| C02 | C03 | N04 | H041 | 95.6° | 93.7° |
| C22 | C21 | C03 | H212 | 119.0° | 118.7° |
| C22 | C21 | C03 | H211 | 119.0° | 118.6° |
| C22 | C21 | C03 | N04 | 153.0° | 156.3° |
| C22 | C21 | H212 | H211 | 122.8° | 122.8° |
| C21 | C22 | C24 | H241 | 161.3° | 14.6° |
| C21 | C22 | C24 | H242 | 20.4° | 159.4° |
| C22 | C21 | C03 | H031 | 84.5° | 80.4° |
| C21 | C22 | C23 | H231 | 124.0° | 139.5° |
| O09 | C08 | C07 | H081 | 119.8° | 120.0° |
| O09 | C08 | C07 | H082 | 119.8° | 120.0° |
| O09 | C08 | C07 | C06 | 125.1° | 180.0° |
| O09 | C08 | C07 | H071 | 113.6° | 60.0° |
| O09 | C08 | C07 | H072 | 3.7° | 59.9° |
| O09 | C08 | H081 | H082 | 120.6° | 120.0° |
| C08 | C07 | C06 | H071 | 121.4° | 120.0° |
| C08 | C07 | C06 | H072 | 121.3° | 120.0° |
| C08 | C07 | C06 | C05 | 89.6° | 180.0° |
| C08 | C07 | C06 | H061 | 150.0° | 60.1° |
| C08 | C07 | C06 | H062 | 30.9° | 60.0° |
| C08 | C07 | H071 | H072 | 115.7° | 120.0° |
| C07 | C08 | H081 | H082 | 120.5° | 120.0° |
| C21 | C03 | N04 | H031 | 121.1° | 123.2° |
| C21 | C03 | N04 | C05 | 159.5° | 159.9° |
| C03 | C21 | H212 | H211 | 122.8° | 122.7° |
| C03 | C21 | C22 | H221 | 138.9° | 163.1° |
| C21 | C03 | N04 | H041 | 20.4° | 19.9° |
| C03 | N04 | C05 | O20 | 1.6° | 0.1° |
| C03 | N04 | C05 | H041 | 180.0° | 179.9° |
| C03 | N04 | C05 | C06 | 177.4° | 180.0° |
| N04 | C03 | C21 | H212 | 34.0° | 37.6° |
| N04 | C03 | C21 | H211 | 88.0° | 85.1° |
| O20 | C05 | C06 | C07 | 45.3° | 0.0° |
| O20 | C05 | N04 | C06 | 179.1° | 179.9° |
| O20 | C05 | C06 | H061 | 75.1° | 120.0° |
| O20 | C05 | C06 | H062 | 165.7° | 120.0° |
| O20 | C05 | N04 | H041 | 178.4° | 179.9° |
| C07 | C06 | C05 | N04 | 133.8° | 179.9° |
| C07 | C06 | C05 | H061 | 120.4° | 120.0° |
| C07 | C06 | C05 | H062 | 120.5° | 120.0° |
| C07 | C06 | H061 | H062 | 118.7° | 120.0° |
| C06 | C07 | H071 | H072 | 115.7° | 120.0° |
| C06 | C07 | C08 | H081 | 5.2° | 60.0° |
| C06 | C07 | C08 | H082 | 115.1° | 60.0° |
| C05 | N04 | C03 | H031 | 38.5° | 36.7° |
| N04 | C05 | C06 | H061 | 105.8° | 59.9° |
| N04 | C05 | C06 | H062 | 13.3° | 60.1° |
| C05 | C06 | H061 | H062 | 118.7° | 120.0° |
| C05 | C06 | C07 | H071 | 31.8° | 60.0° |
| C05 | C06 | C07 | H072 | 149.1° | 60.0° |
| C06 | C05 | N04 | H041 | 2.6° | 0.1° |
| H131 | C13 | C12 | H121 | 0.3° | 0.1° |
| H212 | C21 | C22 | H221 | 19.9° | 44.5° |
| H212 | C21 | C03 | H031 | 156.5° | 160.9° |
| H211 | C21 | C22 | H221 | 102.1° | 78.3° |
| H211 | C21 | C03 | H031 | 34.5° | 38.2° |
| H221 | C22 | C24 | H241 | 7.5° | 139.6° |
| H221 | C22 | C24 | H242 | 148.3° | 5.1° |
| H221 | C22 | C23 | H231 | 0.9° | 1.7° |
| H241 | C24 | C23 | H231 | 6.5° | 140.5° |
| H242 | C24 | C23 | H231 | 147.4° | 5.0° |
| H031 | C03 | N04 | H041 | 141.5° | 143.1° |
| H061 | C06 | C07 | H071 | 88.7° | 180.0° |
| H061 | C06 | C07 | H072 | 28.6° | 60.0° |
| H062 | C06 | C07 | H071 | 152.2° | 60.0° |
| H062 | C06 | C07 | H072 | 90.5° | 180.0° |
| H071 | C07 | C08 | H081 | 126.6° | 180.0° |
| H071 | C07 | C08 | H082 | 6.3° | 60.0° |
| H072 | C07 | C08 | H081 | 116.1° | 60.0° |
| H072 | C07 | C08 | H082 | 123.6° | 180.0° |
| H111 | C11 | C12 | H121 | 0.9° | 0.0° |
| H161 | C16 | H163 | H162 | 120.0° | 120.0° |
