IKW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | trip | 1.17Å | 1.23Å | |
| C03 | C02 | sing | 1.47Å | 1.62Å | |
| N04 | C03 | sing | 1.47Å | 1.45Å | |
| C05 | N04 | sing | 1.47Å | 1.46Å | |
| C06 | N04 | sing | 1.47Å | 1.45Å | |
| C07 | C06 | sing | 1.51Å | 1.51Å | |
| N08 | C07 | doub | 1.29Å | 1.32Å | Aromatic |
| C09 | N08 | sing | 1.32Å | 1.31Å | Aromatic |
| O11 | C10 | sing | 1.43Å | 1.46Å | |
| C12 | C10 | sing | 1.54Å | 1.37Å | |
| N13 | C12 | sing | 1.48Å | 1.61Å | |
| C14 | N13 | sing | 1.49Å | 1.33Å | |
| N16 | C15 | doub | 1.31Å | 1.34Å | Aromatic |
| C17 | N16 | sing | 1.35Å | 1.35Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.44Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.36Å | |
| N24 | C17 | doub | 1.31Å | 1.33Å | Aromatic |
| O25 | N24 | sing | 1.21Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C26 | C14 | sing | 1.54Å | 1.55Å | |
| C10 | C09 | sing | 1.51Å | 1.61Å | |
| C27 | C09 | doub | 1.34Å | 1.46Å | Aromatic |
| S28 | C27 | sing | 1.76Å | 1.71Å | Aromatic |
| C07 | S28 | sing | 1.71Å | 1.76Å | Aromatic |
| C10 | C26 | sing | 1.54Å | 1.56Å | |
| C15 | O25 | sing | 1.34Å | 1.33Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C01 | H011 | sing | 1.05Å | 1.06Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C05 | H053 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N13 | H2 | sing | 1.01Å | 1.00Å | |
| O11 | H111 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 178.8° | 180.0° |
| C02 | C01 | H011 | 180.0° | 180.0° |
| C02 | C03 | N04 | 109.4° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.4° |
| C03 | N04 | C05 | 108.7° | 111.0° |
| C03 | N04 | C06 | 108.8° | 111.0° |
| N04 | C03 | H032 | 109.5° | 109.5° |
| N04 | C03 | H031 | 109.5° | 109.5° |
| C05 | N04 | C06 | 110.7° | 111.0° |
| N04 | C05 | H053 | 109.5° | 109.4° |
| N04 | C05 | H051 | 109.5° | 109.5° |
| N04 | C05 | H052 | 109.4° | 109.5° |
| N04 | C06 | C07 | 110.3° | 109.5° |
| N04 | C06 | H061 | 109.3° | 109.5° |
| N04 | C06 | H062 | 109.3° | 109.4° |
| C06 | C07 | N08 | 125.1° | 124.9° |
| C06 | C07 | S28 | 124.4° | 124.9° |
| C07 | C06 | H061 | 109.3° | 109.5° |
| C07 | C06 | H062 | 109.3° | 109.5° |
| C07 | N08 | C09 | 113.6° | 117.1° |
| N08 | C07 | S28 | 110.4° | 110.2° |
| N08 | C09 | C10 | 119.7° | 122.8° |
| N08 | C09 | C27 | 118.0° | 114.5° |
| O11 | C10 | C12 | 113.1° | 110.4° |
| O11 | C10 | C09 | 105.9° | 110.3° |
| O11 | C10 | C26 | 106.1° | 110.3° |
| C10 | O11 | H111 | 109.5° | 114.0° |
| C10 | C12 | N13 | 106.3° | 104.6° |
| C12 | C10 | C09 | 113.8° | 110.3° |
| C12 | C10 | C26 | 110.1° | 105.1° |
| C10 | C12 | H122 | 110.3° | 110.4° |
| C10 | C12 | H121 | 110.2° | 110.4° |
| C12 | N13 | C14 | 103.6° | 104.2° |
| N13 | C12 | H122 | 110.2° | 110.4° |
| N13 | C12 | H121 | 110.3° | 110.5° |
| C12 | N13 | H2 | 110.9° | 111.1° |
| N13 | C14 | C15 | 115.4° | 110.4° |
| N13 | C14 | C26 | 110.4° | 104.6° |
| N13 | C14 | H141 | 107.8° | 110.4° |
| C14 | N13 | H2 | 110.9° | 111.0° |
| C15 | N16 | C17 | 106.7° | 105.6° |
| N16 | C15 | C14 | 132.6° | 126.4° |
| N16 | C15 | O25 | 109.8° | 107.1° |
| N16 | C17 | C18 | 125.8° | 126.4° |
| N16 | C17 | N24 | 110.7° | 107.2° |
| C18 | C19 | C20 | 119.5° | 119.9° |
| C19 | C18 | C17 | 118.7° | 120.1° |
| C19 | C18 | C23 | 119.7° | 119.8° |
| C18 | C19 | H191 | 120.3° | 120.1° |
| C19 | C20 | C21 | 119.8° | 120.1° |
| C20 | C19 | H191 | 120.3° | 120.1° |
| C19 | C20 | H201 | 120.1° | 119.9° |
| C20 | C21 | C22 | 120.4° | 120.2° |
| C21 | C20 | H201 | 120.1° | 119.9° |
| C20 | C21 | H211 | 119.8° | 119.9° |
| C21 | C22 | C23 | 119.7° | 120.1° |
| C22 | C21 | H211 | 119.8° | 119.9° |
| C21 | C22 | H221 | 120.1° | 119.9° |
| C22 | C23 | C18 | 120.7° | 119.9° |
| C23 | C22 | H221 | 120.1° | 120.0° |
| C22 | C23 | H231 | 119.6° | 120.0° |
| C18 | C17 | N24 | 123.2° | 126.4° |
| C17 | C18 | C23 | 121.3° | 120.1° |
| C17 | N24 | O25 | 105.6° | 110.0° |
| N24 | O25 | C15 | 107.1° | 110.1° |
| C15 | C14 | C26 | 111.8° | 110.5° |
| C14 | C15 | O25 | 117.5° | 126.5° |
| C15 | C14 | H141 | 105.6° | 110.4° |
| C14 | C26 | C10 | 100.1° | 105.0° |
| C26 | C14 | H141 | 105.3° | 110.4° |
| C14 | C26 | H262 | 111.8° | 110.4° |
| C14 | C26 | H261 | 111.8° | 110.3° |
| C10 | C09 | C27 | 122.3° | 122.8° |
| C09 | C10 | C26 | 107.4° | 110.3° |
| C09 | C27 | S28 | 104.2° | 108.0° |
| C09 | C27 | H271 | 127.9° | 126.0° |
| C27 | S28 | C07 | 93.7° | 90.3° |
| S28 | C27 | H271 | 127.9° | 126.0° |
| C10 | C26 | H262 | 111.7° | 110.3° |
| C10 | C26 | H261 | 111.7° | 110.3° |
| C18 | C23 | H231 | 119.7° | 120.1° |
| H032 | C03 | H031 | 109.4° | 109.5° |
| H053 | C05 | H051 | 109.5° | 109.5° |
| H053 | C05 | H052 | 109.4° | 109.6° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 110.3° |
| H262 | C26 | H261 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N04 | 7.0° | 31.2° |
| C01 | C02 | C03 | H032 | 127.0° | 88.8° |
| C01 | C02 | C03 | H031 | 113.1° | 151.2° |
| C02 | C03 | N04 | H032 | 120.0° | 120.0° |
| C02 | C03 | N04 | H031 | 120.0° | 120.0° |
| C02 | C03 | N04 | C05 | 62.1° | 66.1° |
| C02 | C03 | N04 | C06 | 58.5° | 170.0° |
| C03 | C02 | C01 | H011 | 149.2° | 156.8° |
| C02 | C03 | H032 | H031 | 120.0° | 119.9° |
| C03 | N04 | C05 | C06 | 119.5° | 123.9° |
| C03 | N04 | C06 | C07 | 178.3° | 170.0° |
| N04 | C03 | H032 | H031 | 120.0° | 120.0° |
| C03 | N04 | C05 | H053 | 180.0° | 176.0° |
| C03 | N04 | C05 | H051 | 60.0° | 56.1° |
| C03 | N04 | C05 | H052 | 60.0° | 63.9° |
| C03 | N04 | C06 | H061 | 61.6° | 50.0° |
| C03 | N04 | C06 | H062 | 58.1° | 70.0° |
| C05 | N04 | C06 | C07 | 62.4° | 66.1° |
| C05 | N04 | C03 | H032 | 177.9° | 53.9° |
| C05 | N04 | C03 | H031 | 57.9° | 174.0° |
| N04 | C05 | H053 | H051 | 120.0° | 120.0° |
| N04 | C05 | H053 | H052 | 120.0° | 120.0° |
| N04 | C05 | H051 | H052 | 120.0° | 120.0° |
| C05 | N04 | C06 | H061 | 57.8° | 173.9° |
| C05 | N04 | C06 | H062 | 177.5° | 53.9° |
| N04 | C06 | C07 | H061 | 120.1° | 120.0° |
| N04 | C06 | C07 | H062 | 120.1° | 120.0° |
| N04 | C06 | C07 | N08 | 110.5° | 90.3° |
| N04 | C06 | C07 | S28 | 69.4° | 90.0° |
| C06 | N04 | C03 | H032 | 61.5° | 70.0° |
| C06 | N04 | C03 | H031 | 178.5° | 50.0° |
| C06 | N04 | C05 | H053 | 60.5° | 60.0° |
| C06 | N04 | C05 | H051 | 179.5° | 180.0° |
| C06 | N04 | C05 | H052 | 59.5° | 60.0° |
| N04 | C06 | H061 | H062 | 119.6° | 120.0° |
| C06 | C07 | N08 | S28 | 179.9° | 179.7° |
| C06 | C07 | N08 | C09 | 179.2° | 180.0° |
| C06 | C07 | S28 | C27 | 180.0° | 180.0° |
| C07 | C06 | H061 | H062 | 119.6° | 120.0° |
| C07 | N08 | C09 | C10 | 179.4° | 180.0° |
| C07 | N08 | C09 | C27 | 1.4° | 0.1° |
| N08 | C07 | S28 | C27 | 0.0° | 0.3° |
| N08 | C07 | C06 | H061 | 9.6° | 149.7° |
| N08 | C07 | C06 | H062 | 129.4° | 29.7° |
| N08 | C09 | C10 | O11 | 52.6° | 177.9° |
| N08 | C09 | C10 | C12 | 177.5° | 55.6° |
| N08 | C09 | C10 | C27 | 179.2° | 179.9° |
| N08 | C09 | C27 | S28 | 1.3° | 0.1° |
| C09 | N08 | C07 | S28 | 0.8° | 0.3° |
| N08 | C09 | C10 | C26 | 60.4° | 60.1° |
| N08 | C09 | C27 | H271 | 178.7° | 180.0° |
| O11 | C10 | C12 | C09 | 120.9° | 122.2° |
| O11 | C10 | C12 | C26 | 118.5° | 118.9° |
| O11 | C10 | C12 | N13 | 129.4° | 95.1° |
| O11 | C10 | C26 | C14 | 116.4° | 119.0° |
| O11 | C10 | C09 | C26 | 113.1° | 122.1° |
| O11 | C10 | C09 | C27 | 128.2° | 2.0° |
| O11 | C10 | C12 | H122 | 111.1° | 146.1° |
| O11 | C10 | C12 | H121 | 9.9° | 23.8° |
| O11 | C10 | C26 | H262 | 125.2° | 0.1° |
| O11 | C10 | C26 | H261 | 2.1° | 122.1° |
| C10 | C12 | N13 | H122 | 119.5° | 118.8° |
| C10 | C12 | N13 | H121 | 119.5° | 118.8° |
| C10 | C12 | N13 | C14 | 27.0° | 39.5° |
| C12 | C10 | C26 | C14 | 6.3° | 0.0° |
| C12 | C10 | C09 | C26 | 122.1° | 115.6° |
| C12 | C10 | C09 | C27 | 3.4° | 124.3° |
| C10 | C12 | H122 | H121 | 121.5° | 122.3° |
| C12 | C10 | C26 | H262 | 112.1° | 118.9° |
| C12 | C10 | C26 | H261 | 124.8° | 118.9° |
| C10 | C12 | N13 | H2 | 92.1° | 159.0° |
| C12 | C10 | O11 | H111 | 180.0° | 62.9° |
| C12 | N13 | C14 | H2 | 119.1° | 119.6° |
| C12 | N13 | C14 | C15 | 96.1° | 158.4° |
| C12 | N13 | C14 | C26 | 31.7° | 39.5° |
| N13 | C12 | C10 | C09 | 109.7° | 142.7° |
| N13 | C12 | C10 | C26 | 10.9° | 23.8° |
| N13 | C12 | H122 | H121 | 121.5° | 122.5° |
| C12 | N13 | C14 | H141 | 146.2° | 79.3° |
| N13 | C14 | C15 | N16 | 157.2° | 136.2° |
| N13 | C14 | C15 | C26 | 127.2° | 115.2° |
| N13 | C14 | C15 | H141 | 118.9° | 122.4° |
| N13 | C14 | C26 | H141 | 116.0° | 118.8° |
| N13 | C14 | C26 | C10 | 25.3° | 23.8° |
| N13 | C14 | C15 | O25 | 26.8° | 43.5° |
| C14 | N13 | C12 | H122 | 146.5° | 79.3° |
| C14 | N13 | C12 | H121 | 92.5° | 158.3° |
| N13 | C14 | C26 | H262 | 93.1° | 95.1° |
| N13 | C14 | C26 | H261 | 143.8° | 142.7° |
| C15 | N16 | C17 | C18 | 175.7° | 180.0° |
| C15 | N16 | C17 | N24 | 1.4° | 0.2° |
| N16 | C15 | O25 | N24 | 1.6° | 0.3° |
| N16 | C15 | C14 | O25 | 176.0° | 179.7° |
| N16 | C15 | C14 | C26 | 30.0° | 108.6° |
| N16 | C15 | C14 | H141 | 83.9° | 13.8° |
| N16 | C17 | C18 | C19 | 148.5° | 0.3° |
| N16 | C17 | C18 | N24 | 173.6° | 179.8° |
| N16 | C17 | N24 | O25 | 2.4° | 0.0° |
| C17 | N16 | C15 | C14 | 176.1° | 180.0° |
| C17 | N16 | C15 | O25 | 0.2° | 0.3° |
| N16 | C17 | C18 | C23 | 24.7° | 180.0° |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 2.2° | 0.0° |
| C19 | C18 | C23 | C22 | 3.6° | 0.6° |
| C19 | C18 | C17 | C23 | 173.2° | 179.7° |
| C19 | C18 | C17 | N24 | 25.1° | 179.5° |
| C18 | C19 | C20 | H201 | 177.8° | 179.9° |
| C19 | C18 | C23 | H231 | 176.4° | 179.7° |
| C19 | C20 | C21 | H201 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.7° | 0.0° |
| C20 | C19 | C18 | C17 | 176.9° | 180.0° |
| C20 | C19 | C18 | C23 | 3.6° | 0.3° |
| C19 | C20 | C21 | H211 | 179.3° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.5° | 0.2° |
| C21 | C20 | C19 | H191 | 177.8° | 180.0° |
| C20 | C21 | C22 | H221 | 179.5° | 180.0° |
| C21 | C22 | C23 | H221 | 180.0° | 179.8° |
| C21 | C22 | C23 | C18 | 2.0° | 0.5° |
| C22 | C21 | C20 | H201 | 179.4° | 180.0° |
| C21 | C22 | C23 | H231 | 178.0° | 179.8° |
| C22 | C23 | C18 | C17 | 176.7° | 179.7° |
| C22 | C23 | C18 | H231 | 180.0° | 179.7° |
| C23 | C22 | C21 | H211 | 179.5° | 179.8° |
| C18 | C17 | N24 | O25 | 176.8° | 179.9° |
| C17 | C18 | C19 | H191 | 3.1° | 0.1° |
| C17 | C18 | C23 | H231 | 3.3° | 0.1° |
| C17 | N24 | O25 | C15 | 2.4° | 0.2° |
| N24 | C17 | C18 | C23 | 161.7° | 0.1° |
| N24 | O25 | C15 | C14 | 175.3° | 180.0° |
| C15 | C14 | C26 | H141 | 114.2° | 122.4° |
| C15 | C14 | C26 | C10 | 104.5° | 142.7° |
| C15 | C14 | C26 | H262 | 137.1° | 23.8° |
| C15 | C14 | C26 | H261 | 13.9° | 98.5° |
| C15 | C14 | N13 | H2 | 144.8° | 82.0° |
| C14 | C26 | C10 | C09 | 130.7° | 118.9° |
| C14 | C26 | C10 | H262 | 118.5° | 118.9° |
| C14 | C26 | C10 | H261 | 118.5° | 118.9° |
| C26 | C14 | C15 | O25 | 153.9° | 71.7° |
| C14 | C26 | H262 | H261 | 124.4° | 122.2° |
| C26 | C14 | N13 | H2 | 87.3° | 159.1° |
| C10 | C09 | C27 | S28 | 179.5° | 179.7° |
| C09 | C10 | C12 | H122 | 9.8° | 23.9° |
| C09 | C10 | C12 | H121 | 130.8° | 98.3° |
| C09 | C10 | C26 | H262 | 12.3° | 122.2° |
| C09 | C10 | C26 | H261 | 110.8° | 0.0° |
| C10 | C09 | C27 | H271 | 0.5° | 0.1° |
| C09 | C10 | O11 | H111 | 54.7° | 59.4° |
| C09 | C27 | S28 | H271 | 180.0° | 179.9° |
| C09 | C27 | S28 | C07 | 0.7° | 0.2° |
| C27 | C09 | C10 | C26 | 118.7° | 120.1° |
| S28 | C07 | C06 | H061 | 170.5° | 30.0° |
| S28 | C07 | C06 | H062 | 50.7° | 150.0° |
| C07 | S28 | C27 | H271 | 179.3° | 179.9° |
| C26 | C10 | C12 | H122 | 130.4° | 94.9° |
| C26 | C10 | C12 | H121 | 108.6° | 142.8° |
| C10 | C26 | C14 | H141 | 141.4° | 94.9° |
| C10 | C26 | H262 | H261 | 124.3° | 122.2° |
| C26 | C10 | O11 | H111 | 59.3° | 178.6° |
| O25 | C15 | C14 | H141 | 92.1° | 165.9° |
| C23 | C18 | C19 | H191 | 176.4° | 179.7° |
| C18 | C23 | C22 | H221 | 178.0° | 179.7° |
| H053 | C05 | H051 | H052 | 120.0° | 120.1° |
| H122 | C12 | N13 | H2 | 27.4° | 40.3° |
| H121 | C12 | N13 | H2 | 148.4° | 82.1° |
| H141 | C14 | C26 | H262 | 22.9° | 146.2° |
| H141 | C14 | C26 | H261 | 100.2° | 23.9° |
| H141 | C14 | N13 | H2 | 27.1° | 40.3° |
| H191 | C19 | C20 | H201 | 2.2° | 0.0° |
| H201 | C20 | C21 | H211 | 0.7° | 0.0° |
| H211 | C21 | C22 | H221 | 0.5° | 0.0° |
| H221 | C22 | C23 | H231 | 2.0° | 0.0° |
