3IK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.53Å | 1.56Å | |
| C15 | C13 | sing | 1.53Å | 1.61Å | |
| C15 | O16 | sing | 1.43Å | 1.48Å | |
| C13 | O12 | sing | 1.43Å | 1.46Å | |
| C17 | O16 | sing | 1.43Å | 1.50Å | |
| C17 | C18 | sing | 1.53Å | 1.60Å | |
| N21 | C02 | sing | 1.47Å | 1.48Å | |
| C18 | O19 | sing | 1.43Å | 1.47Å | |
| C02 | C01 | sing | 1.53Å | 1.60Å | |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| O12 | C11 | sing | 1.43Å | 1.46Å | |
| O04 | C03 | sing | 1.43Å | 1.46Å | |
| O04 | C05 | sing | 1.43Å | 1.48Å | |
| C11 | C09 | sing | 1.53Å | 1.58Å | |
| O19 | C20 | sing | 1.43Å | 1.49Å | |
| C07 | C05 | sing | 1.53Å | 1.60Å | |
| C07 | O08 | sing | 1.43Å | 1.50Å | |
| C05 | C06 | sing | 1.53Å | 1.54Å | |
| C09 | O08 | sing | 1.43Å | 1.51Å | |
| C09 | C10 | sing | 1.53Å | 1.51Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| N21 | H212 | sing | 1.01Å | 1.00Å | |
| N21 | H1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C15 | 114.1° | 109.5° |
| C14 | C13 | O12 | 105.4° | 109.5° |
| C14 | C13 | H131 | 111.2° | 109.5° |
| C13 | C14 | H142 | 109.5° | 109.5° |
| C13 | C14 | H143 | 109.5° | 109.5° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C13 | C15 | O16 | 105.5° | 109.5° |
| C15 | C13 | O12 | 102.4° | 109.5° |
| C15 | C13 | H131 | 110.6° | 109.5° |
| C13 | C15 | H152 | 110.5° | 109.5° |
| C13 | C15 | H151 | 110.5° | 109.4° |
| C15 | O16 | C17 | 114.0° | 114.0° |
| O16 | C15 | H152 | 110.5° | 109.5° |
| O16 | C15 | H151 | 110.5° | 109.5° |
| C13 | O12 | C11 | 107.3° | 114.0° |
| O12 | C13 | H131 | 112.8° | 109.5° |
| O16 | C17 | C18 | 101.4° | 109.4° |
| O16 | C17 | H171 | 111.5° | 109.5° |
| O16 | C17 | H172 | 111.4° | 109.5° |
| C17 | C18 | O19 | 105.3° | 109.5° |
| C18 | C17 | H171 | 111.4° | 109.5° |
| C18 | C17 | H172 | 111.4° | 109.4° |
| C17 | C18 | H182 | 110.5° | 109.5° |
| C17 | C18 | H181 | 110.5° | 109.5° |
| N21 | C02 | C01 | 107.9° | 109.4° |
| N21 | C02 | C03 | 104.2° | 109.5° |
| N21 | C02 | H021 | 111.5° | 109.5° |
| C02 | N21 | H212 | 109.5° | 111.0° |
| C02 | N21 | H1 | 109.4° | 111.0° |
| C18 | O19 | C20 | 109.8° | 114.0° |
| O19 | C18 | H182 | 110.5° | 109.5° |
| O19 | C18 | H181 | 110.5° | 109.6° |
| C01 | C02 | C03 | 112.2° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H021 | 109.8° | 109.5° |
| C02 | C03 | O04 | 103.6° | 109.5° |
| C03 | C02 | H021 | 111.0° | 109.5° |
| C02 | C03 | H031 | 110.9° | 109.5° |
| C02 | C03 | H032 | 110.9° | 109.5° |
| O12 | C11 | C09 | 102.9° | 109.5° |
| O12 | C11 | H112 | 111.1° | 109.5° |
| O12 | C11 | H111 | 111.1° | 109.5° |
| C03 | O04 | C05 | 109.2° | 114.0° |
| O04 | C03 | H031 | 110.9° | 109.5° |
| O04 | C03 | H032 | 110.9° | 109.4° |
| O04 | C05 | C07 | 101.6° | 109.4° |
| O04 | C05 | C06 | 105.3° | 109.5° |
| O04 | C05 | H051 | 113.2° | 109.5° |
| C11 | C09 | O08 | 96.1° | 109.4° |
| C11 | C09 | C10 | 109.1° | 109.5° |
| C11 | C09 | H091 | 113.2° | 109.5° |
| C09 | C11 | H112 | 111.1° | 109.4° |
| C09 | C11 | H111 | 111.1° | 109.5° |
| O19 | C20 | H203 | 109.5° | 109.5° |
| O19 | C20 | H201 | 109.5° | 109.5° |
| O19 | C20 | H202 | 109.5° | 109.4° |
| C05 | C07 | O08 | 102.8° | 109.5° |
| C07 | C05 | C06 | 112.6° | 109.5° |
| C07 | C05 | H051 | 111.4° | 109.5° |
| C05 | C07 | H072 | 111.1° | 109.5° |
| C05 | C07 | H071 | 111.1° | 109.5° |
| C07 | O08 | C09 | 111.0° | 114.0° |
| O08 | C07 | H072 | 111.1° | 109.5° |
| O08 | C07 | H071 | 111.1° | 109.5° |
| C06 | C05 | H051 | 112.2° | 109.5° |
| C05 | C06 | H063 | 109.5° | 109.4° |
| C05 | C06 | H062 | 109.5° | 109.5° |
| C05 | C06 | H061 | 109.5° | 109.5° |
| O08 | C09 | C10 | 108.2° | 109.5° |
| O08 | C09 | H091 | 114.4° | 109.5° |
| C10 | C09 | H091 | 114.3° | 109.5° |
| C09 | C10 | H102 | 109.5° | 109.5° |
| C09 | C10 | H103 | 109.5° | 109.5° |
| C09 | C10 | H101 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.4° |
| H063 | C06 | H062 | 109.5° | 109.5° |
| H063 | C06 | H061 | 109.5° | 109.4° |
| H062 | C06 | H061 | 109.4° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.4° |
| H102 | C10 | H103 | 109.4° | 109.4° |
| H102 | C10 | H101 | 109.5° | 109.4° |
| H103 | C10 | H101 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.4° | 109.4° |
| H142 | C14 | H143 | 109.4° | 109.5° |
| H142 | C14 | H141 | 109.4° | 109.4° |
| H143 | C14 | H141 | 109.5° | 109.4° |
| H152 | C15 | H151 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.4° |
| H203 | C20 | H201 | 109.5° | 109.5° |
| H203 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.4° | 109.4° |
| H212 | N21 | H1 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C15 | O12 | 113.4° | 120.0° |
| C14 | C13 | C15 | H131 | 126.2° | 120.0° |
| C14 | C13 | C15 | O16 | 159.6° | 55.0° |
| C14 | C13 | O12 | H131 | 121.5° | 120.0° |
| C14 | C13 | O12 | C11 | 80.6° | 90.0° |
| C13 | C14 | H142 | H143 | 120.0° | 120.0° |
| C13 | C14 | H142 | H141 | 120.0° | 120.0° |
| C13 | C14 | H143 | H141 | 120.0° | 120.0° |
| C14 | C13 | C15 | H152 | 81.0° | 175.0° |
| C14 | C13 | C15 | H151 | 40.3° | 65.0° |
| C13 | C15 | O16 | H152 | 119.4° | 120.0° |
| C13 | C15 | O16 | H151 | 119.4° | 120.0° |
| C15 | C13 | O12 | H131 | 118.9° | 120.0° |
| C13 | C15 | O16 | C17 | 140.6° | 180.0° |
| C15 | C13 | O12 | C11 | 159.8° | 150.0° |
| C15 | C13 | C14 | H142 | 180.0° | 60.0° |
| C15 | C13 | C14 | H143 | 60.0° | 60.0° |
| C15 | C13 | C14 | H141 | 60.0° | 180.0° |
| C13 | C15 | H152 | H151 | 121.9° | 120.0° |
| O16 | C15 | C13 | O12 | 46.3° | 65.0° |
| C15 | O16 | C17 | C18 | 98.7° | 180.0° |
| O16 | C15 | C13 | H131 | 74.2° | 175.0° |
| O16 | C15 | H152 | H151 | 121.8° | 120.0° |
| C15 | O16 | C17 | H171 | 20.0° | 60.0° |
| C15 | O16 | C17 | H172 | 142.7° | 60.1° |
| C13 | O12 | C11 | C09 | 179.5° | 180.0° |
| C13 | O12 | C11 | H112 | 60.5° | 60.0° |
| C13 | O12 | C11 | H111 | 61.5° | 60.0° |
| O12 | C13 | C14 | H142 | 68.4° | 60.0° |
| O12 | C13 | C14 | H143 | 51.6° | 180.0° |
| O12 | C13 | C14 | H141 | 171.6° | 60.0° |
| O12 | C13 | C15 | H152 | 165.6° | 55.0° |
| O12 | C13 | C15 | H151 | 73.1° | 175.0° |
| O16 | C17 | C18 | H171 | 118.7° | 120.0° |
| O16 | C17 | C18 | H172 | 118.7° | 119.9° |
| O16 | C17 | C18 | O19 | 96.5° | 65.0° |
| C17 | O16 | C15 | H152 | 21.2° | 60.0° |
| C17 | O16 | C15 | H151 | 100.1° | 60.0° |
| O16 | C17 | H171 | H172 | 123.7° | 120.0° |
| O16 | C17 | C18 | H182 | 22.8° | 175.0° |
| O16 | C17 | C18 | H181 | 144.2° | 55.1° |
| C17 | C18 | O19 | H182 | 119.3° | 120.0° |
| C17 | C18 | O19 | H181 | 119.3° | 120.1° |
| C17 | C18 | O19 | C20 | 177.4° | 180.0° |
| C18 | C17 | H171 | H172 | 123.7° | 120.0° |
| C17 | C18 | H182 | H181 | 121.9° | 119.9° |
| N21 | C02 | C01 | C03 | 114.3° | 120.0° |
| N21 | C02 | C01 | H021 | 121.8° | 120.0° |
| N21 | C02 | C03 | H021 | 120.2° | 120.0° |
| N21 | C02 | C03 | O04 | 155.1° | 65.0° |
| N21 | C02 | C01 | H011 | 180.0° | 60.0° |
| N21 | C02 | C01 | H013 | 60.0° | 180.0° |
| N21 | C02 | C01 | H012 | 60.0° | 60.0° |
| N21 | C02 | C03 | H031 | 36.0° | 175.0° |
| N21 | C02 | C03 | H032 | 85.8° | 55.0° |
| C02 | N21 | H212 | H1 | 120.0° | 124.0° |
| O19 | C18 | C17 | H171 | 144.8° | 175.0° |
| O19 | C18 | C17 | H172 | 22.2° | 54.9° |
| O19 | C18 | H182 | H181 | 122.0° | 120.1° |
| C18 | O19 | C20 | H203 | 180.0° | 60.0° |
| C18 | O19 | C20 | H201 | 60.0° | 60.0° |
| C18 | O19 | C20 | H202 | 60.0° | 180.0° |
| C01 | C02 | C03 | H021 | 123.3° | 120.0° |
| C01 | C02 | C03 | O04 | 88.4° | 55.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.1° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 152.5° | 65.0° |
| C01 | C02 | C03 | H032 | 30.6° | 175.0° |
| C01 | C02 | N21 | H212 | 180.0° | 176.0° |
| C01 | C02 | N21 | H1 | 60.0° | 59.9° |
| C02 | C03 | O04 | H031 | 119.1° | 120.0° |
| C02 | C03 | O04 | H032 | 119.1° | 120.1° |
| C02 | C03 | O04 | C05 | 137.9° | 180.0° |
| C03 | C02 | C01 | H011 | 65.8° | 180.0° |
| C03 | C02 | C01 | H013 | 54.3° | 60.0° |
| C03 | C02 | C01 | H012 | 174.3° | 59.9° |
| C02 | C03 | H031 | H032 | 122.7° | 120.0° |
| C03 | C02 | N21 | H212 | 60.5° | 56.0° |
| C03 | C02 | N21 | H1 | 179.4° | 179.9° |
| O12 | C11 | C09 | H112 | 119.0° | 120.0° |
| O12 | C11 | C09 | H111 | 118.9° | 120.0° |
| O12 | C11 | C09 | O08 | 165.2° | 65.0° |
| O12 | C11 | C09 | C10 | 83.1° | 55.0° |
| O12 | C11 | C09 | H091 | 45.4° | 175.0° |
| O12 | C11 | H112 | H111 | 123.0° | 120.0° |
| C11 | O12 | C13 | H131 | 40.9° | 30.0° |
| C03 | O04 | C05 | C07 | 160.6° | 150.0° |
| C03 | O04 | C05 | C06 | 81.8° | 90.0° |
| O04 | C03 | C02 | H021 | 34.9° | 175.0° |
| O04 | C03 | H031 | H032 | 122.7° | 119.9° |
| C03 | O04 | C05 | H051 | 41.1° | 30.0° |
| O04 | C05 | C07 | C06 | 112.2° | 120.0° |
| O04 | C05 | C07 | H051 | 120.8° | 120.0° |
| O04 | C05 | C07 | O08 | 100.1° | 65.0° |
| O04 | C05 | C06 | H051 | 123.6° | 120.0° |
| C05 | O04 | C03 | H031 | 103.0° | 60.0° |
| C05 | O04 | C03 | H032 | 18.9° | 60.0° |
| O04 | C05 | C06 | H063 | 180.0° | 60.0° |
| O04 | C05 | C06 | H062 | 60.0° | 180.0° |
| O04 | C05 | C06 | H061 | 60.0° | 59.9° |
| O04 | C05 | C07 | H072 | 18.8° | 175.0° |
| O04 | C05 | C07 | H071 | 141.0° | 55.0° |
| C11 | C09 | O08 | C07 | 85.6° | 150.0° |
| C11 | C09 | O08 | C10 | 112.4° | 120.0° |
| C11 | C09 | O08 | H091 | 118.9° | 120.0° |
| C11 | C09 | C10 | H091 | 127.8° | 120.0° |
| C11 | C09 | C10 | H102 | 180.0° | 60.0° |
| C11 | C09 | C10 | H103 | 60.0° | 180.0° |
| C11 | C09 | C10 | H101 | 60.0° | 60.0° |
| C09 | C11 | H112 | H111 | 123.1° | 120.0° |
| C20 | O19 | C18 | H182 | 58.1° | 60.0° |
| C20 | O19 | C18 | H181 | 63.3° | 60.0° |
| O19 | C20 | H203 | H201 | 120.0° | 120.0° |
| O19 | C20 | H203 | H202 | 120.0° | 120.0° |
| O19 | C20 | H201 | H202 | 120.0° | 119.9° |
| C05 | C07 | O08 | H072 | 118.9° | 120.0° |
| C05 | C07 | O08 | H071 | 118.9° | 120.0° |
| C07 | C05 | C06 | H051 | 126.5° | 120.0° |
| C05 | C07 | O08 | C09 | 164.3° | 180.0° |
| C07 | C05 | C06 | H063 | 70.1° | 180.0° |
| C07 | C05 | C06 | H062 | 49.9° | 60.1° |
| C07 | C05 | C06 | H061 | 169.9° | 60.0° |
| C05 | C07 | H072 | H071 | 123.1° | 120.0° |
| O08 | C07 | C05 | C06 | 147.7° | 55.0° |
| C07 | O08 | C09 | C10 | 162.0° | 90.0° |
| O08 | C07 | C05 | H051 | 20.7° | 175.0° |
| O08 | C07 | H072 | H071 | 123.1° | 120.0° |
| C07 | O08 | C09 | H091 | 33.3° | 30.0° |
| C05 | C06 | H063 | H062 | 120.0° | 120.0° |
| C05 | C06 | H063 | H061 | 120.0° | 120.0° |
| C05 | C06 | H062 | H061 | 120.0° | 120.1° |
| C06 | C05 | C07 | H072 | 93.4° | 65.1° |
| C06 | C05 | C07 | H071 | 28.8° | 175.0° |
| O08 | C09 | C10 | H091 | 128.7° | 120.0° |
| C09 | O08 | C07 | H072 | 45.4° | 60.0° |
| C09 | O08 | C07 | H071 | 76.8° | 60.0° |
| O08 | C09 | C10 | H102 | 76.6° | 180.0° |
| O08 | C09 | C10 | H103 | 43.4° | 60.0° |
| O08 | C09 | C10 | H101 | 163.4° | 60.0° |
| O08 | C09 | C11 | H112 | 46.2° | 55.0° |
| O08 | C09 | C11 | H111 | 75.9° | 175.0° |
| C09 | C10 | H102 | H103 | 120.0° | 120.0° |
| C09 | C10 | H102 | H101 | 120.0° | 120.0° |
| C09 | C10 | H103 | H101 | 120.0° | 120.0° |
| C10 | C09 | C11 | H112 | 157.9° | 175.0° |
| C10 | C09 | C11 | H111 | 35.8° | 65.0° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 58.2° | 60.0° |
| H013 | C01 | C02 | H021 | 178.2° | 60.0° |
| H012 | C01 | C02 | H021 | 61.8° | 180.0° |
| H021 | C02 | C03 | H031 | 84.2° | 55.0° |
| H021 | C02 | C03 | H032 | 154.0° | 65.0° |
| H021 | C02 | N21 | H212 | 59.3° | 64.0° |
| H021 | C02 | N21 | H1 | 60.7° | 60.0° |
| H051 | C05 | C06 | H063 | 56.4° | 60.0° |
| H051 | C05 | C06 | H062 | 176.5° | 60.0° |
| H051 | C05 | C06 | H061 | 63.6° | 179.9° |
| H051 | C05 | C07 | H072 | 139.6° | 55.0° |
| H051 | C05 | C07 | H071 | 98.2° | 65.0° |
| H063 | C06 | H062 | H061 | 120.0° | 120.0° |
| H091 | C09 | C10 | H102 | 52.2° | 60.0° |
| H091 | C09 | C10 | H103 | 172.1° | 60.0° |
| H091 | C09 | C10 | H101 | 67.9° | 180.0° |
| H091 | C09 | C11 | H112 | 73.6° | 65.0° |
| H091 | C09 | C11 | H111 | 164.3° | 55.0° |
| H102 | C10 | H103 | H101 | 120.0° | 120.0° |
| H131 | C13 | C14 | H142 | 54.1° | 180.0° |
| H131 | C13 | C14 | H143 | 174.1° | 60.0° |
| H131 | C13 | C14 | H141 | 65.9° | 60.0° |
| H131 | C13 | C15 | H152 | 45.2° | 65.0° |
| H131 | C13 | C15 | H151 | 166.5° | 55.0° |
| H142 | C14 | H143 | H141 | 120.0° | 120.0° |
| H171 | C17 | C18 | H182 | 95.9° | 55.0° |
| H171 | C17 | C18 | H181 | 25.5° | 64.9° |
| H172 | C17 | C18 | H182 | 141.5° | 65.1° |
| H172 | C17 | C18 | H181 | 97.1° | 175.0° |
| H203 | C20 | H201 | H202 | 120.0° | 120.0° |
