IKN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.47Å | 1.46Å | |
| C04 | C03 | sing | 1.47Å | 1.54Å | |
| C05 | C04 | trip | 1.17Å | 1.18Å | |
| C03 | N02 | sing | 1.47Å | 1.46Å | |
| C06 | N02 | sing | 1.47Å | 1.48Å | |
| C07 | C06 | sing | 1.51Å | 1.55Å | |
| N08 | C07 | doub | 1.29Å | 1.34Å | Aromatic |
| C09 | N08 | sing | 1.32Å | 1.32Å | Aromatic |
| S11 | C10 | sing | 1.76Å | 1.74Å | Aromatic |
| C10 | C09 | doub | 1.34Å | 1.41Å | Aromatic |
| C12 | C09 | sing | 1.51Å | 1.65Å | |
| C14 | C13 | sing | 1.54Å | 1.67Å | |
| C16 | N15 | sing | 1.48Å | 1.53Å | |
| N15 | C14 | sing | 1.48Å | 1.31Å | |
| C17 | C14 | sing | 1.51Å | 1.56Å | |
| N18 | C17 | doub | 1.31Å | 1.33Å | Aromatic |
| C19 | N18 | sing | 1.35Å | 1.35Å | Aromatic |
| O21 | N20 | sing | 1.21Å | 1.37Å | Aromatic |
| N20 | C19 | doub | 1.31Å | 1.32Å | Aromatic |
| C22 | C19 | sing | 1.48Å | 1.41Å | |
| C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| N28 | C27 | sing | 1.39Å | 1.45Å | |
| C13 | C12 | sing | 1.55Å | 1.29Å | |
| O29 | C12 | sing | 1.43Å | 1.40Å | |
| C07 | S11 | sing | 1.71Å | 1.73Å | Aromatic |
| C12 | C16 | sing | 1.55Å | 1.61Å | |
| C17 | O21 | sing | 1.34Å | 1.35Å | Aromatic |
| C22 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.05Å | 1.06Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| N15 | H2 | sing | 1.01Å | 1.00Å | |
| N28 | H282 | sing | 0.97Å | 1.00Å | |
| N28 | H281 | sing | 0.97Å | 1.00Å | |
| O29 | H291 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 109.2° | 111.0° |
| C01 | N02 | C06 | 109.6° | 111.0° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.4° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| C03 | C04 | C05 | 179.7° | 180.0° |
| C04 | C03 | N02 | 111.3° | 109.5° |
| C04 | C03 | H032 | 109.0° | 109.5° |
| C04 | C03 | H031 | 109.0° | 109.4° |
| C04 | C05 | H051 | 180.0° | 179.9° |
| C03 | N02 | C06 | 109.3° | 111.0° |
| N02 | C03 | H032 | 109.0° | 109.5° |
| N02 | C03 | H031 | 109.0° | 109.5° |
| N02 | C06 | C07 | 109.2° | 109.5° |
| N02 | C06 | H061 | 109.5° | 109.5° |
| N02 | C06 | H062 | 109.5° | 109.5° |
| C06 | C07 | N08 | 125.7° | 124.9° |
| C06 | C07 | S11 | 127.0° | 124.9° |
| C07 | C06 | H061 | 109.5° | 109.5° |
| C07 | C06 | H062 | 109.5° | 109.5° |
| C07 | N08 | C09 | 117.9° | 117.1° |
| N08 | C07 | S11 | 107.3° | 110.2° |
| N08 | C09 | C10 | 115.2° | 114.5° |
| N08 | C09 | C12 | 121.5° | 122.7° |
| S11 | C10 | C09 | 105.5° | 107.9° |
| C10 | S11 | C07 | 94.1° | 90.3° |
| S11 | C10 | H101 | 127.3° | 126.1° |
| C10 | C09 | C12 | 123.2° | 122.7° |
| C09 | C10 | H101 | 127.3° | 126.0° |
| C09 | C12 | C13 | 116.6° | 110.7° |
| C09 | C12 | O29 | 107.6° | 110.6° |
| C09 | C12 | C16 | 107.2° | 110.8° |
| C13 | C14 | N15 | 107.5° | 107.1° |
| C13 | C14 | C17 | 95.2° | 109.9° |
| C14 | C13 | C12 | 106.5° | 105.1° |
| C13 | C14 | H141 | 105.4° | 109.9° |
| C14 | C13 | H132 | 110.2° | 110.3° |
| C14 | C13 | H131 | 110.2° | 110.3° |
| C16 | N15 | C14 | 102.9° | 105.8° |
| N15 | C16 | C12 | 102.9° | 103.3° |
| N15 | C16 | H162 | 111.1° | 110.7° |
| N15 | C16 | H161 | 111.1° | 110.7° |
| C16 | N15 | H2 | 111.1° | 111.0° |
| N15 | C14 | C17 | 129.4° | 110.1° |
| N15 | C14 | H141 | 109.8° | 109.9° |
| C14 | N15 | H2 | 111.1° | 111.0° |
| C14 | C17 | N18 | 133.2° | 126.4° |
| C14 | C17 | O21 | 119.2° | 126.4° |
| C17 | C14 | H141 | 106.5° | 110.0° |
| C17 | N18 | C19 | 108.2° | 105.6° |
| N18 | C17 | O21 | 107.5° | 107.2° |
| N18 | C19 | N20 | 109.3° | 107.2° |
| N18 | C19 | C22 | 128.9° | 126.5° |
| O21 | N20 | C19 | 106.8° | 110.0° |
| N20 | O21 | C17 | 108.2° | 110.1° |
| N20 | C19 | C22 | 121.7° | 126.4° |
| C19 | C22 | C23 | 118.4° | 120.1° |
| C19 | C22 | C27 | 121.5° | 120.2° |
| C22 | C23 | C24 | 120.1° | 120.0° |
| C23 | C22 | C27 | 120.1° | 119.7° |
| C22 | C23 | H231 | 119.9° | 120.0° |
| C23 | C24 | C25 | 119.8° | 120.2° |
| C24 | C23 | H231 | 119.9° | 120.0° |
| C23 | C24 | H241 | 120.1° | 119.9° |
| C24 | C25 | C26 | 120.1° | 120.4° |
| C25 | C24 | H241 | 120.1° | 119.8° |
| C24 | C25 | H251 | 119.9° | 119.8° |
| C25 | C26 | C27 | 120.1° | 120.0° |
| C26 | C25 | H251 | 120.0° | 119.8° |
| C25 | C26 | H261 | 120.0° | 120.0° |
| C26 | C27 | N28 | 120.2° | 120.1° |
| C26 | C27 | C22 | 119.9° | 119.7° |
| C27 | C26 | H261 | 120.0° | 119.9° |
| N28 | C27 | C22 | 119.9° | 120.1° |
| C27 | N28 | H282 | 109.5° | 120.0° |
| C27 | N28 | H281 | 109.5° | 120.1° |
| C13 | C12 | O29 | 109.3° | 110.9° |
| C13 | C12 | C16 | 105.7° | 102.9° |
| C12 | C13 | H132 | 110.2° | 110.3° |
| C12 | C13 | H131 | 110.2° | 110.3° |
| O29 | C12 | C16 | 110.4° | 110.7° |
| C12 | O29 | H291 | 109.5° | 114.0° |
| C12 | C16 | H162 | 111.1° | 110.6° |
| C12 | C16 | H161 | 111.1° | 110.8° |
| H162 | C16 | H161 | 109.5° | 110.5° |
| H132 | C13 | H131 | 109.4° | 110.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.4° |
| H282 | N28 | H281 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C04 | 70.9° | 66.1° |
| C01 | N02 | C03 | C06 | 120.0° | 123.9° |
| C01 | N02 | C06 | C07 | 58.1° | 66.1° |
| N02 | C01 | H013 | H011 | 120.0° | 119.9° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | N02 | C03 | H032 | 168.8° | 53.9° |
| C01 | N02 | C03 | H031 | 49.3° | 173.9° |
| C01 | N02 | C06 | H061 | 61.9° | 173.9° |
| C01 | N02 | C06 | H062 | 178.1° | 53.9° |
| C04 | C03 | N02 | H032 | 120.2° | 120.0° |
| C04 | C03 | N02 | H031 | 120.3° | 120.0° |
| C04 | C03 | N02 | C06 | 49.0° | 170.0° |
| C04 | C03 | H032 | H031 | 119.2° | 120.0° |
| C03 | C04 | C05 | H051 | 164.5° | 132.2° |
| C05 | C04 | C03 | N02 | 177.2° | 37.0° |
| C05 | C04 | C03 | H032 | 62.5° | 157.0° |
| C05 | C04 | C03 | H031 | 56.9° | 83.0° |
| C03 | N02 | C06 | C07 | 177.8° | 170.0° |
| C03 | N02 | C01 | H013 | 180.0° | 60.0° |
| C03 | N02 | C01 | H011 | 60.0° | 180.0° |
| C03 | N02 | C01 | H012 | 60.0° | 60.1° |
| N02 | C03 | H032 | H031 | 119.2° | 120.0° |
| C03 | N02 | C06 | H061 | 57.9° | 50.0° |
| C03 | N02 | C06 | H062 | 62.2° | 70.0° |
| N02 | C06 | C07 | H061 | 120.0° | 120.0° |
| N02 | C06 | C07 | H062 | 120.0° | 120.0° |
| N02 | C06 | C07 | N08 | 108.3° | 89.6° |
| N02 | C06 | C07 | S11 | 71.7° | 90.0° |
| C06 | N02 | C01 | H013 | 60.2° | 63.9° |
| C06 | N02 | C01 | H011 | 179.8° | 56.1° |
| C06 | N02 | C01 | H012 | 59.8° | 176.0° |
| C06 | N02 | C03 | H032 | 71.2° | 70.0° |
| C06 | N02 | C03 | H031 | 169.3° | 50.0° |
| N02 | C06 | H061 | H062 | 120.1° | 120.0° |
| C06 | C07 | N08 | S11 | 180.0° | 179.7° |
| C06 | C07 | N08 | C09 | 179.5° | 179.9° |
| C06 | C07 | S11 | C10 | 180.0° | 180.0° |
| C07 | C06 | H061 | H062 | 120.1° | 120.0° |
| N08 | C07 | S11 | C10 | 0.0° | 0.3° |
| C07 | N08 | C09 | C10 | 1.0° | 0.0° |
| C07 | N08 | C09 | C12 | 179.0° | 180.0° |
| N08 | C07 | C06 | H061 | 11.7° | 150.4° |
| N08 | C07 | C06 | H062 | 131.8° | 30.4° |
| N08 | C09 | C10 | S11 | 0.9° | 0.3° |
| N08 | C09 | C10 | C12 | 178.0° | 180.0° |
| N08 | C09 | C12 | C13 | 62.7° | 5.0° |
| N08 | C09 | C12 | O29 | 60.4° | 118.3° |
| C09 | N08 | C07 | S11 | 0.5° | 0.2° |
| N08 | C09 | C12 | C16 | 179.2° | 118.5° |
| N08 | C09 | C10 | H101 | 179.1° | 179.9° |
| S11 | C10 | C09 | H101 | 180.0° | 179.8° |
| S11 | C10 | C09 | C12 | 178.9° | 179.7° |
| C10 | C09 | C12 | C13 | 119.5° | 175.0° |
| C10 | C09 | C12 | O29 | 117.5° | 61.7° |
| C09 | C10 | S11 | C07 | 0.5° | 0.3° |
| C10 | C09 | C12 | C16 | 1.3° | 61.5° |
| C09 | C12 | C13 | C14 | 107.8° | 140.3° |
| C09 | C12 | C16 | N15 | 95.0° | 155.8° |
| C09 | C12 | C13 | O29 | 122.2° | 123.2° |
| C09 | C12 | C13 | C16 | 118.9° | 118.4° |
| C09 | C12 | O29 | C16 | 116.7° | 123.2° |
| C12 | C09 | C10 | H101 | 1.1° | 0.1° |
| C09 | C12 | C16 | H162 | 146.0° | 37.3° |
| C09 | C12 | C16 | H161 | 23.9° | 85.7° |
| C09 | C12 | C13 | H132 | 11.7° | 21.4° |
| C09 | C12 | C13 | H131 | 132.6° | 100.8° |
| C09 | C12 | O29 | H291 | 180.0° | 59.3° |
| C13 | C14 | N15 | C16 | 32.1° | 25.3° |
| C13 | C14 | N15 | C17 | 112.4° | 119.4° |
| C13 | C14 | N15 | H141 | 114.2° | 119.3° |
| C13 | C14 | C17 | H141 | 107.8° | 121.1° |
| C13 | C14 | C17 | N18 | 51.5° | 105.3° |
| C14 | C13 | C12 | H132 | 119.5° | 118.9° |
| C14 | C13 | C12 | H131 | 119.5° | 118.9° |
| C14 | C13 | C12 | O29 | 130.0° | 96.4° |
| C14 | C13 | C12 | C16 | 11.1° | 21.9° |
| C13 | C14 | C17 | O21 | 132.6° | 75.1° |
| C14 | C13 | H132 | H131 | 121.4° | 122.2° |
| C13 | C14 | N15 | H2 | 86.8° | 145.8° |
| C16 | N15 | C14 | H2 | 119.0° | 120.6° |
| C16 | N15 | C14 | C17 | 80.3° | 144.7° |
| N15 | C16 | C12 | C13 | 30.0° | 37.4° |
| N15 | C16 | C12 | O29 | 148.0° | 81.1° |
| N15 | C16 | C12 | H162 | 118.9° | 118.5° |
| N15 | C16 | C12 | H161 | 119.0° | 118.6° |
| C16 | N15 | C14 | H141 | 146.3° | 94.0° |
| N15 | C16 | H162 | H161 | 123.1° | 123.0° |
| N15 | C14 | C17 | H141 | 134.5° | 121.2° |
| N15 | C14 | C17 | N18 | 169.1° | 137.0° |
| N15 | C14 | C13 | C12 | 13.9° | 1.2° |
| C14 | N15 | C16 | C12 | 38.4° | 39.2° |
| N15 | C14 | C17 | O21 | 14.9° | 42.6° |
| C14 | N15 | C16 | H162 | 80.5° | 79.2° |
| C14 | N15 | C16 | H161 | 157.4° | 157.8° |
| N15 | C14 | C13 | H132 | 105.7° | 120.1° |
| N15 | C14 | C13 | H131 | 133.4° | 117.7° |
| C14 | C17 | N18 | O21 | 176.3° | 179.7° |
| C14 | C17 | N18 | C19 | 177.8° | 179.9° |
| C14 | C17 | O21 | N20 | 178.1° | 179.9° |
| C17 | C14 | C13 | C12 | 120.3° | 120.8° |
| C17 | C14 | C13 | H132 | 120.2° | 120.3° |
| C17 | C14 | C13 | H131 | 0.7° | 1.9° |
| C17 | C14 | N15 | H2 | 160.8° | 94.7° |
| N18 | C17 | O21 | N20 | 1.2° | 0.3° |
| C17 | N18 | C19 | N20 | 1.2° | 0.2° |
| C17 | N18 | C19 | C22 | 179.7° | 180.0° |
| N18 | C17 | C14 | H141 | 56.3° | 15.7° |
| N18 | C19 | N20 | O21 | 0.4° | 0.0° |
| N18 | C19 | N20 | C22 | 179.2° | 179.8° |
| N18 | C19 | C22 | C23 | 139.6° | 0.3° |
| C19 | N18 | C17 | O21 | 1.5° | 0.3° |
| N18 | C19 | C22 | C27 | 41.0° | 180.0° |
| O21 | N20 | C19 | C22 | 179.6° | 179.9° |
| N20 | C19 | C22 | C23 | 39.4° | 179.5° |
| C19 | N20 | O21 | C17 | 0.5° | 0.1° |
| N20 | C19 | C22 | C27 | 140.0° | 0.2° |
| C19 | C22 | C23 | C27 | 179.4° | 179.7° |
| C19 | C22 | C23 | C24 | 179.9° | 180.0° |
| C19 | C22 | C27 | C26 | 179.7° | 179.8° |
| C19 | C22 | C27 | N28 | 0.3° | 0.0° |
| C19 | C22 | C23 | H231 | 0.1° | 0.0° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C23 | C22 | C27 | C26 | 0.3° | 0.5° |
| C23 | C22 | C27 | N28 | 179.6° | 179.7° |
| C22 | C23 | C24 | H241 | 179.8° | 180.0° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.0° |
| C24 | C23 | C22 | C27 | 0.4° | 0.2° |
| C23 | C24 | C25 | H251 | 179.8° | 180.0° |
| C24 | C25 | C26 | H251 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.3° | 0.2° |
| C25 | C24 | C23 | H231 | 179.8° | 180.0° |
| C24 | C25 | C26 | H261 | 179.7° | 180.0° |
| C25 | C26 | C27 | H261 | 180.0° | 179.8° |
| C25 | C26 | C27 | N28 | 180.0° | 179.7° |
| C25 | C26 | C27 | C22 | 0.1° | 0.5° |
| C26 | C25 | C24 | H241 | 179.8° | 180.0° |
| C26 | C27 | N28 | C22 | 180.0° | 179.8° |
| C27 | C26 | C25 | H251 | 179.7° | 179.8° |
| C26 | C27 | N28 | H282 | 180.0° | 179.8° |
| C26 | C27 | N28 | H281 | 60.0° | 0.2° |
| N28 | C27 | C26 | H261 | 0.0° | 0.1° |
| C27 | N28 | H282 | H281 | 120.0° | 180.0° |
| C13 | C12 | O29 | C16 | 115.8° | 113.5° |
| C12 | C13 | C14 | H141 | 131.0° | 118.1° |
| C13 | C12 | C16 | H162 | 88.9° | 81.1° |
| C13 | C12 | C16 | H161 | 149.0° | 156.0° |
| C12 | C13 | H132 | H131 | 121.4° | 122.1° |
| C13 | C12 | O29 | H291 | 52.5° | 177.4° |
| O29 | C12 | C16 | H162 | 29.1° | 160.4° |
| O29 | C12 | C16 | H161 | 93.0° | 37.5° |
| O29 | C12 | C13 | H132 | 110.5° | 144.6° |
| O29 | C12 | C13 | H131 | 10.4° | 22.5° |
| C07 | S11 | C10 | H101 | 179.4° | 179.8° |
| S11 | C07 | C06 | H061 | 168.3° | 30.0° |
| S11 | C07 | C06 | H062 | 48.2° | 150.0° |
| C12 | C16 | H162 | H161 | 123.0° | 123.1° |
| C16 | C12 | C13 | H132 | 130.7° | 97.0° |
| C16 | C12 | C13 | H131 | 108.4° | 140.8° |
| C12 | C16 | N15 | H2 | 80.5° | 159.7° |
| C16 | C12 | O29 | H291 | 63.3° | 63.8° |
| O21 | C17 | C14 | H141 | 119.7° | 163.9° |
| C27 | C22 | C23 | H231 | 179.5° | 179.8° |
| C22 | C27 | C26 | H261 | 179.9° | 179.8° |
| C22 | C27 | N28 | H282 | 0.0° | 0.0° |
| C22 | C27 | N28 | H281 | 120.0° | 180.0° |
| H141 | C14 | C13 | H132 | 11.4° | 0.8° |
| H141 | C14 | C13 | H131 | 109.5° | 123.0° |
| H141 | C14 | N15 | H2 | 27.3° | 26.6° |
| H162 | C16 | N15 | H2 | 160.6° | 41.3° |
| H161 | C16 | N15 | H2 | 38.4° | 81.7° |
| H013 | C01 | H011 | H012 | 119.9° | 120.0° |
| H231 | C23 | C24 | H241 | 0.2° | 0.0° |
| H241 | C24 | C25 | H251 | 0.2° | 0.0° |
| H251 | C25 | C26 | H261 | 0.3° | 0.0° |
