IK5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| C04 | C03 | sing | 1.47Å | 1.53Å | |
| C05 | C04 | trip | 1.17Å | 1.19Å | |
| C03 | N02 | sing | 1.47Å | 1.45Å | |
| C06 | N02 | sing | 1.47Å | 1.45Å | |
| C07 | C06 | sing | 1.51Å | 1.52Å | |
| N08 | C07 | doub | 1.29Å | 1.32Å | Aromatic |
| C09 | N08 | sing | 1.32Å | 1.32Å | Aromatic |
| S11 | C10 | sing | 1.76Å | 1.73Å | Aromatic |
| C10 | C09 | doub | 1.34Å | 1.39Å | Aromatic |
| C12 | C09 | sing | 1.51Å | 1.59Å | |
| C14 | C13 | sing | 1.54Å | 1.58Å | |
| C16 | N15 | sing | 1.49Å | 1.64Å | |
| N15 | C14 | sing | 1.48Å | 1.34Å | |
| C17 | C14 | sing | 1.51Å | 1.53Å | |
| N18 | C17 | doub | 1.31Å | 1.32Å | Aromatic |
| C19 | N18 | sing | 1.35Å | 1.32Å | Aromatic |
| O21 | N20 | sing | 1.21Å | 1.36Å | Aromatic |
| N20 | C19 | doub | 1.31Å | 1.32Å | Aromatic |
| C22 | C19 | sing | 1.48Å | 1.39Å | |
| C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| N28 | C27 | sing | 1.39Å | 1.45Å | |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C25 | sing | 1.51Å | 1.53Å | |
| F30 | C29 | sing | 1.40Å | 1.36Å | |
| F31 | C29 | sing | 1.40Å | 1.36Å | |
| F32 | C29 | sing | 1.40Å | 1.36Å | |
| C13 | C12 | sing | 1.55Å | 1.55Å | |
| O33 | C12 | sing | 1.43Å | 1.40Å | |
| C07 | S11 | sing | 1.71Å | 1.72Å | Aromatic |
| C12 | C16 | sing | 1.55Å | 1.37Å | |
| C17 | O21 | sing | 1.34Å | 1.34Å | Aromatic |
| C22 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| 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 | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | 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 | |
| O33 | H331 | 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 | 109.8° | 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° | 179.9° |
| C04 | C03 | N02 | 111.1° | 109.4° |
| C04 | C03 | H032 | 109.1° | 109.4° |
| C04 | C03 | H031 | 109.1° | 109.5° |
| C04 | C05 | H051 | 180.0° | 180.0° |
| C03 | N02 | C06 | 110.0° | 111.0° |
| N02 | C03 | H032 | 109.1° | 109.5° |
| N02 | C03 | H031 | 109.0° | 109.5° |
| N02 | C06 | C07 | 109.2° | 109.4° |
| N02 | C06 | H061 | 109.5° | 109.5° |
| N02 | C06 | H062 | 109.5° | 109.5° |
| C06 | C07 | N08 | 126.3° | 124.9° |
| C06 | C07 | S11 | 127.5° | 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 | 106.2° | 110.2° |
| N08 | C09 | C10 | 116.5° | 114.5° |
| N08 | C09 | C12 | 120.0° | 122.8° |
| S11 | C10 | C09 | 103.9° | 107.9° |
| C10 | S11 | C07 | 95.5° | 90.3° |
| S11 | C10 | H101 | 128.0° | 126.1° |
| C10 | C09 | C12 | 123.6° | 122.8° |
| C09 | C10 | H101 | 128.0° | 126.0° |
| C09 | C12 | C13 | 108.2° | 110.7° |
| C09 | C12 | O33 | 109.3° | 110.6° |
| C09 | C12 | C16 | 112.2° | 110.7° |
| C13 | C14 | N15 | 106.6° | 107.1° |
| C13 | C14 | C17 | 117.2° | 109.9° |
| C14 | C13 | C12 | 105.6° | 105.1° |
| C14 | C13 | H132 | 110.4° | 110.4° |
| C14 | C13 | H131 | 110.4° | 110.4° |
| C13 | C14 | H141 | 107.1° | 110.0° |
| C16 | N15 | C14 | 106.9° | 105.8° |
| N15 | C16 | C12 | 107.8° | 103.2° |
| N15 | C16 | H161 | 109.9° | 110.6° |
| N15 | C16 | H162 | 109.9° | 110.6° |
| C16 | N15 | H2 | 110.1° | 111.0° |
| N15 | C14 | C17 | 107.8° | 110.0° |
| N15 | C14 | H141 | 110.4° | 109.9° |
| C14 | N15 | H2 | 110.1° | 111.0° |
| C14 | C17 | N18 | 126.1° | 126.4° |
| C14 | C17 | O21 | 126.7° | 126.4° |
| C17 | C14 | H141 | 107.7° | 109.9° |
| C17 | N18 | C19 | 109.6° | 105.6° |
| N18 | C17 | O21 | 107.1° | 107.2° |
| N18 | C19 | N20 | 108.4° | 107.2° |
| N18 | C19 | C22 | 126.2° | 126.4° |
| O21 | N20 | C19 | 107.2° | 110.1° |
| N20 | O21 | C17 | 107.6° | 110.0° |
| N20 | C19 | C22 | 125.4° | 126.4° |
| C19 | C22 | C23 | 119.5° | 120.2° |
| C19 | C22 | C27 | 120.7° | 120.2° |
| C22 | C23 | C24 | 120.2° | 120.0° |
| C23 | C22 | C27 | 119.9° | 119.6° |
| C22 | C23 | H231 | 119.9° | 120.0° |
| C23 | C24 | C25 | 119.7° | 120.3° |
| C24 | C23 | H231 | 119.9° | 120.0° |
| C23 | C24 | H241 | 120.1° | 119.9° |
| C24 | C25 | C26 | 120.1° | 120.3° |
| C24 | C25 | C29 | 120.9° | 119.9° |
| C25 | C24 | H241 | 120.2° | 119.8° |
| C26 | C27 | N28 | 119.1° | 120.2° |
| C27 | C26 | C25 | 120.2° | 120.0° |
| C26 | C27 | C22 | 119.9° | 119.7° |
| C27 | C26 | H261 | 119.9° | 120.0° |
| N28 | C27 | C22 | 121.0° | 120.1° |
| C27 | N28 | H282 | 109.5° | 120.1° |
| C27 | N28 | H281 | 109.5° | 120.0° |
| C26 | C25 | C29 | 119.0° | 119.8° |
| C25 | C26 | H261 | 119.9° | 120.0° |
| C25 | C29 | F30 | 109.4° | 109.5° |
| C25 | C29 | F31 | 110.3° | 109.5° |
| C25 | C29 | F32 | 108.8° | 109.5° |
| F30 | C29 | F31 | 110.1° | 109.5° |
| F30 | C29 | F32 | 108.9° | 109.4° |
| F31 | C29 | F32 | 109.4° | 109.4° |
| C13 | C12 | O33 | 109.0° | 110.7° |
| C13 | C12 | C16 | 107.4° | 103.0° |
| C12 | C13 | H132 | 110.4° | 110.3° |
| C12 | C13 | H131 | 110.5° | 110.3° |
| O33 | C12 | C16 | 110.8° | 110.9° |
| C12 | O33 | H331 | 109.5° | 114.0° |
| C12 | C16 | H161 | 109.9° | 110.7° |
| C12 | C16 | H162 | 109.9° | 110.7° |
| H132 | C13 | H131 | 109.5° | 110.3° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 110.8° |
| H282 | N28 | H281 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C04 | 61.4° | 66.0° |
| C01 | N02 | C03 | C06 | 120.7° | 124.0° |
| C01 | N02 | C06 | C07 | 61.1° | 66.1° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | N02 | C03 | H032 | 178.4° | 53.9° |
| C01 | N02 | C03 | H031 | 58.9° | 173.9° |
| C01 | N02 | C06 | H061 | 58.9° | 173.9° |
| C01 | N02 | C06 | H062 | 179.0° | 53.9° |
| C04 | C03 | N02 | H032 | 120.3° | 119.9° |
| C04 | C03 | N02 | H031 | 120.3° | 120.0° |
| C04 | C03 | N02 | C06 | 59.3° | 170.0° |
| C04 | C03 | H032 | H031 | 119.3° | 120.0° |
| C03 | C04 | C05 | H051 | 1.3° | 135.7° |
| C05 | C04 | C03 | N02 | 103.1° | 121.3° |
| C05 | C04 | C03 | H032 | 136.6° | 118.8° |
| C05 | C04 | C03 | H031 | 17.1° | 1.2° |
| C03 | N02 | C06 | C07 | 178.6° | 170.0° |
| C03 | N02 | C01 | H013 | 180.0° | 60.0° |
| C03 | N02 | C01 | H011 | 60.0° | 180.0° |
| C03 | N02 | C01 | H012 | 60.0° | 60.0° |
| N02 | C03 | H032 | H031 | 119.2° | 120.1° |
| C03 | N02 | C06 | H061 | 61.4° | 50.0° |
| C03 | N02 | C06 | H062 | 58.7° | 70.0° |
| N02 | C06 | C07 | H061 | 119.9° | 120.0° |
| N02 | C06 | C07 | H062 | 119.9° | 120.0° |
| N02 | C06 | C07 | N08 | 108.0° | 90.3° |
| N02 | C06 | C07 | S11 | 71.4° | 90.1° |
| C06 | N02 | C01 | H013 | 59.2° | 63.9° |
| C06 | N02 | C01 | H011 | 179.3° | 56.1° |
| C06 | N02 | C01 | H012 | 60.8° | 176.0° |
| C06 | N02 | C03 | H032 | 61.0° | 70.1° |
| C06 | N02 | C03 | H031 | 179.5° | 50.0° |
| N02 | C06 | H061 | H062 | 120.1° | 120.0° |
| C06 | C07 | N08 | S11 | 179.5° | 179.7° |
| C06 | C07 | N08 | C09 | 179.6° | 180.0° |
| C06 | C07 | S11 | C10 | 179.7° | 179.9° |
| C07 | C06 | H061 | H062 | 120.1° | 120.0° |
| N08 | C07 | S11 | C10 | 0.2° | 0.3° |
| C07 | N08 | C09 | C10 | 0.0° | 0.2° |
| C07 | N08 | C09 | C12 | 180.0° | 180.0° |
| N08 | C07 | C06 | H061 | 11.9° | 149.7° |
| N08 | C07 | C06 | H062 | 132.0° | 29.6° |
| N08 | C09 | C10 | S11 | 0.1° | 0.0° |
| N08 | C09 | C10 | C12 | 180.0° | 179.8° |
| N08 | C09 | C12 | C13 | 62.4° | 60.1° |
| N08 | C09 | C12 | O33 | 56.1° | 176.8° |
| C09 | N08 | C07 | S11 | 0.1° | 0.3° |
| N08 | C09 | C12 | C16 | 179.4° | 53.4° |
| N08 | C09 | C10 | H101 | 179.9° | 179.9° |
| S11 | C10 | C09 | H101 | 180.0° | 179.8° |
| S11 | C10 | C09 | C12 | 179.9° | 179.8° |
| C10 | C09 | C12 | C13 | 117.6° | 120.1° |
| C10 | C09 | C12 | O33 | 123.9° | 3.0° |
| C09 | C10 | S11 | C07 | 0.2° | 0.2° |
| C10 | C09 | C12 | C16 | 0.7° | 126.4° |
| C09 | C12 | C13 | C14 | 124.6° | 140.3° |
| C09 | C12 | C16 | N15 | 108.8° | 155.8° |
| C09 | C12 | C13 | O33 | 118.7° | 123.1° |
| C09 | C12 | C13 | C16 | 121.3° | 118.3° |
| C09 | C12 | O33 | C16 | 124.1° | 123.2° |
| C09 | C12 | C13 | H132 | 5.2° | 100.7° |
| C09 | C12 | C13 | H131 | 116.0° | 21.3° |
| C12 | C09 | C10 | H101 | 0.1° | 0.1° |
| C09 | C12 | C16 | H161 | 131.5° | 37.4° |
| C09 | C12 | C16 | H162 | 11.0° | 85.9° |
| C09 | C12 | O33 | H331 | 180.0° | 56.9° |
| C13 | C14 | N15 | C16 | 23.4° | 25.3° |
| C13 | C14 | N15 | C17 | 126.7° | 119.5° |
| C13 | C14 | N15 | H141 | 116.0° | 119.4° |
| C13 | C14 | C17 | H141 | 120.7° | 121.2° |
| C13 | C14 | C17 | N18 | 46.1° | 105.2° |
| C14 | C13 | C12 | H132 | 119.4° | 119.0° |
| C14 | C13 | C12 | H131 | 119.4° | 119.0° |
| C14 | C13 | C12 | O33 | 116.7° | 96.6° |
| C14 | C13 | C12 | C16 | 3.3° | 22.0° |
| C13 | C14 | C17 | O21 | 135.9° | 74.9° |
| C14 | C13 | H132 | H131 | 121.7° | 122.2° |
| C13 | C14 | N15 | H2 | 96.2° | 145.8° |
| C16 | N15 | C14 | H2 | 119.6° | 120.5° |
| C16 | N15 | C14 | C17 | 103.2° | 144.8° |
| N15 | C16 | C12 | C13 | 9.9° | 37.4° |
| N15 | C16 | C12 | O33 | 128.8° | 81.0° |
| N15 | C16 | C12 | H161 | 119.7° | 118.4° |
| N15 | C16 | C12 | H162 | 119.8° | 118.4° |
| C16 | N15 | C14 | H141 | 139.4° | 94.1° |
| N15 | C16 | H161 | H162 | 120.7° | 123.0° |
| N15 | C14 | C17 | H141 | 119.1° | 121.1° |
| N15 | C14 | C17 | N18 | 166.3° | 137.1° |
| N15 | C14 | C13 | C12 | 18.1° | 1.2° |
| C14 | N15 | C16 | C12 | 22.5° | 39.2° |
| N15 | C14 | C17 | O21 | 15.7° | 42.8° |
| N15 | C14 | C13 | H132 | 101.3° | 117.7° |
| N15 | C14 | C13 | H131 | 137.5° | 120.2° |
| C14 | N15 | C16 | H161 | 97.2° | 79.3° |
| C14 | N15 | C16 | H162 | 142.3° | 157.6° |
| C14 | C17 | N18 | O21 | 178.3° | 179.9° |
| C14 | C17 | N18 | C19 | 179.4° | 179.9° |
| C14 | C17 | O21 | N20 | 179.0° | 180.0° |
| C17 | C14 | C13 | C12 | 102.8° | 120.8° |
| C17 | C14 | C13 | H132 | 137.9° | 1.8° |
| C17 | C14 | C13 | H131 | 16.7° | 120.3° |
| C17 | C14 | N15 | H2 | 137.2° | 94.7° |
| N18 | C17 | O21 | N20 | 0.7° | 0.2° |
| C17 | N18 | C19 | N20 | 1.0° | 0.2° |
| C17 | N18 | C19 | C22 | 179.9° | 179.9° |
| N18 | C17 | C14 | H141 | 74.6° | 15.9° |
| N18 | C19 | N20 | O21 | 0.5° | 0.1° |
| N18 | C19 | N20 | C22 | 179.1° | 179.8° |
| N18 | C19 | C22 | C23 | 139.1° | 0.2° |
| C19 | N18 | C17 | O21 | 1.1° | 0.2° |
| N18 | C19 | C22 | C27 | 40.6° | 180.0° |
| O21 | N20 | C19 | C22 | 179.6° | 179.8° |
| N20 | C19 | C22 | C23 | 39.9° | 179.5° |
| C19 | N20 | O21 | C17 | 0.1° | 0.0° |
| N20 | C19 | C22 | C27 | 140.5° | 0.3° |
| C19 | C22 | C23 | C27 | 179.7° | 179.8° |
| C19 | C22 | C23 | C24 | 179.9° | 180.0° |
| C19 | C22 | C27 | C26 | 179.7° | 179.7° |
| 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 | 0.5° | 0.0° |
| C23 | C22 | C27 | C26 | 0.1° | 0.6° |
| C23 | C22 | C27 | N28 | 179.9° | 179.8° |
| C22 | C23 | C24 | H241 | 179.5° | 180.0° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.5° | 0.0° |
| C23 | C24 | C25 | C29 | 179.9° | 180.0° |
| C24 | C23 | C22 | C27 | 0.3° | 0.3° |
| C24 | C25 | C26 | C27 | 0.4° | 0.3° |
| C24 | C25 | C26 | C29 | 179.5° | 180.0° |
| C24 | C25 | C29 | F30 | 102.8° | 0.0° |
| C24 | C25 | C29 | F31 | 18.4° | 120.0° |
| C24 | C25 | C29 | F32 | 138.4° | 120.0° |
| C25 | C24 | C23 | H231 | 179.5° | 180.0° |
| C24 | C25 | C26 | H261 | 179.6° | 180.0° |
| C26 | C27 | N28 | C22 | 180.0° | 179.7° |
| C27 | C26 | C25 | H261 | 180.0° | 179.7° |
| C27 | C26 | C25 | C29 | 179.9° | 179.7° |
| C26 | C27 | N28 | H282 | 180.0° | 179.7° |
| C26 | C27 | N28 | H281 | 60.0° | 0.3° |
| N28 | C27 | C26 | C25 | 179.9° | 179.7° |
| N28 | C27 | C26 | H261 | 0.1° | 0.0° |
| C27 | N28 | H282 | H281 | 120.0° | 180.0° |
| C26 | C25 | C29 | F30 | 77.6° | 179.9° |
| C26 | C25 | C29 | F31 | 161.1° | 60.0° |
| C26 | C25 | C29 | F32 | 41.2° | 59.9° |
| C25 | C26 | C27 | C22 | 0.2° | 0.6° |
| C26 | C25 | C24 | H241 | 179.4° | 180.0° |
| C25 | C29 | F30 | F31 | 121.4° | 120.1° |
| C25 | C29 | F30 | F32 | 118.7° | 120.0° |
| C25 | C29 | F31 | F32 | 119.6° | 120.0° |
| C29 | C25 | C24 | H241 | 0.1° | 0.0° |
| C29 | C25 | C26 | H261 | 0.1° | 0.0° |
| F30 | C29 | F31 | F32 | 119.6° | 119.9° |
| C13 | C12 | O33 | C16 | 117.9° | 113.6° |
| C12 | C13 | H132 | H131 | 121.8° | 122.1° |
| C12 | C13 | C14 | H141 | 136.2° | 118.1° |
| C13 | C12 | C16 | H161 | 109.8° | 81.0° |
| C13 | C12 | C16 | H162 | 129.7° | 155.8° |
| C13 | C12 | O33 | H331 | 62.0° | 180.0° |
| O33 | C12 | C13 | H132 | 123.9° | 22.4° |
| O33 | C12 | C13 | H131 | 2.6° | 144.4° |
| O33 | C12 | C16 | H161 | 9.1° | 160.6° |
| O33 | C12 | C16 | H162 | 111.4° | 37.3° |
| S11 | C07 | C06 | H061 | 168.7° | 29.9° |
| S11 | C07 | C06 | H062 | 48.6° | 150.0° |
| C07 | S11 | C10 | H101 | 179.9° | 180.0° |
| C16 | C12 | C13 | H132 | 116.0° | 140.9° |
| C16 | C12 | C13 | H131 | 122.7° | 97.0° |
| C12 | C16 | H161 | H162 | 120.8° | 123.2° |
| C12 | C16 | N15 | H2 | 97.1° | 159.7° |
| C16 | C12 | O33 | H331 | 55.9° | 66.4° |
| O21 | C17 | C14 | H141 | 103.4° | 163.9° |
| C27 | C22 | C23 | H231 | 179.8° | 179.8° |
| C22 | C27 | C26 | H261 | 179.8° | 179.7° |
| C22 | C27 | N28 | H282 | 0.0° | 0.0° |
| C22 | C27 | N28 | H281 | 120.0° | 180.0° |
| H132 | C13 | C14 | H141 | 16.9° | 123.0° |
| H131 | C13 | C14 | H141 | 104.4° | 0.8° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H141 | C14 | N15 | H2 | 19.8° | 26.4° |
| H161 | C16 | N15 | H2 | 143.2° | 41.2° |
| H162 | C16 | N15 | H2 | 22.7° | 81.9° |
| H231 | C23 | C24 | H241 | 0.5° | 0.0° |
