IIZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | trip | 1.17Å | 1.21Å | |
| C03 | C02 | sing | 1.47Å | 1.55Å | |
| N04 | C03 | sing | 1.47Å | 1.48Å | |
| C05 | N04 | sing | 1.47Å | 1.50Å | |
| C06 | N04 | sing | 1.47Å | 1.42Å | |
| C07 | C06 | sing | 1.51Å | 1.54Å | |
| N08 | C07 | doub | 1.29Å | 1.34Å | Aromatic |
| C09 | N08 | sing | 1.32Å | 1.33Å | Aromatic |
| O11 | C10 | sing | 1.43Å | 1.47Å | |
| C12 | C10 | sing | 1.54Å | 1.33Å | |
| N13 | C12 | sing | 1.49Å | 1.65Å | |
| C14 | N13 | sing | 1.49Å | 1.32Å | |
| N16 | C15 | doub | 1.31Å | 1.33Å | Aromatic |
| C17 | N16 | sing | 1.35Å | 1.32Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| F22 | C21 | sing | 1.35Å | 1.37Å | |
| C23 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.39Å | |
| N25 | C17 | doub | 1.31Å | 1.32Å | Aromatic |
| O26 | N25 | sing | 1.21Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.54Å | |
| C27 | C14 | sing | 1.54Å | 1.56Å | |
| C10 | C09 | sing | 1.51Å | 1.65Å | |
| C28 | C09 | doub | 1.34Å | 1.38Å | Aromatic |
| S29 | C28 | sing | 1.76Å | 1.75Å | Aromatic |
| C07 | S29 | sing | 1.71Å | 1.72Å | Aromatic |
| C10 | C27 | sing | 1.54Å | 1.55Å | |
| C15 | O26 | sing | 1.34Å | 1.33Å | Aromatic |
| C18 | C24 | sing | 1.39Å | 1.39Å | 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 | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | 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 | 178.4° | 179.9° |
| C02 | C01 | H011 | 180.0° | 179.9° |
| C02 | C03 | N04 | 111.9° | 109.5° |
| C02 | C03 | H032 | 108.9° | 109.5° |
| C02 | C03 | H031 | 108.9° | 109.4° |
| C03 | N04 | C05 | 109.5° | 111.0° |
| C03 | N04 | C06 | 108.9° | 111.0° |
| N04 | C03 | H032 | 108.9° | 109.5° |
| N04 | C03 | H031 | 108.9° | 109.5° |
| C05 | N04 | C06 | 109.2° | 111.0° |
| N04 | C05 | H053 | 109.5° | 109.5° |
| N04 | C05 | H051 | 109.5° | 109.5° |
| N04 | C05 | H052 | 109.5° | 109.5° |
| N04 | C06 | C07 | 111.6° | 109.5° |
| N04 | C06 | H061 | 108.9° | 109.5° |
| N04 | C06 | H062 | 109.0° | 109.5° |
| C06 | C07 | N08 | 126.1° | 124.9° |
| C06 | C07 | S29 | 127.9° | 124.9° |
| C07 | C06 | H061 | 108.9° | 109.5° |
| C07 | C06 | H062 | 108.9° | 109.5° |
| C07 | N08 | C09 | 117.5° | 117.1° |
| N08 | C07 | S29 | 106.0° | 110.1° |
| N08 | C09 | C10 | 120.3° | 122.8° |
| N08 | C09 | C28 | 117.1° | 114.5° |
| O11 | C10 | C12 | 112.0° | 110.4° |
| O11 | C10 | C09 | 108.7° | 110.3° |
| O11 | C10 | C27 | 108.2° | 110.3° |
| C10 | O11 | H111 | 109.5° | 114.0° |
| C10 | C12 | N13 | 107.6° | 104.6° |
| C12 | C10 | C09 | 111.7° | 110.3° |
| C12 | C10 | C27 | 107.7° | 105.0° |
| C10 | C12 | H122 | 109.9° | 110.4° |
| C10 | C12 | H121 | 110.0° | 110.4° |
| C12 | N13 | C14 | 105.9° | 104.2° |
| N13 | C12 | H122 | 109.9° | 110.4° |
| N13 | C12 | H121 | 109.9° | 110.6° |
| C12 | N13 | H2 | 110.4° | 111.0° |
| N13 | C14 | C15 | 114.5° | 110.4° |
| N13 | C14 | C27 | 106.8° | 104.6° |
| N13 | C14 | H141 | 110.0° | 110.4° |
| C14 | N13 | H2 | 110.4° | 111.0° |
| C15 | N16 | C17 | 108.3° | 105.5° |
| N16 | C15 | C14 | 129.1° | 126.4° |
| N16 | C15 | O26 | 107.6° | 107.1° |
| N16 | C17 | C18 | 127.0° | 126.4° |
| N16 | C17 | N25 | 109.2° | 107.2° |
| C18 | C19 | C20 | 120.0° | 119.9° |
| C19 | C18 | C17 | 118.0° | 120.1° |
| C19 | C18 | C24 | 120.3° | 119.8° |
| C18 | C19 | H191 | 120.0° | 120.0° |
| C19 | C20 | C21 | 119.6° | 120.0° |
| C20 | C19 | H191 | 120.0° | 120.1° |
| C19 | C20 | H201 | 120.2° | 119.9° |
| C20 | C21 | F22 | 119.8° | 119.9° |
| C20 | C21 | C23 | 120.3° | 120.2° |
| C21 | C20 | H201 | 120.2° | 120.0° |
| F22 | C21 | C23 | 119.9° | 119.9° |
| C21 | C23 | C24 | 120.1° | 120.1° |
| C21 | C23 | H231 | 120.0° | 120.0° |
| C23 | C24 | C18 | 119.7° | 119.9° |
| C24 | C23 | H231 | 120.0° | 120.0° |
| C23 | C24 | H241 | 120.1° | 120.0° |
| C18 | C17 | N25 | 123.8° | 126.4° |
| C17 | C18 | C24 | 121.6° | 120.1° |
| C17 | N25 | O26 | 107.1° | 110.1° |
| N25 | O26 | C15 | 107.7° | 110.0° |
| C15 | C14 | C27 | 111.6° | 110.5° |
| C14 | C15 | O26 | 123.2° | 126.5° |
| C15 | C14 | H141 | 107.0° | 110.4° |
| C14 | C27 | C10 | 104.9° | 105.1° |
| C27 | C14 | H141 | 106.8° | 110.5° |
| C14 | C27 | H272 | 110.6° | 110.3° |
| C14 | C27 | H271 | 110.6° | 110.3° |
| C10 | C09 | C28 | 122.6° | 122.7° |
| C09 | C10 | C27 | 108.4° | 110.3° |
| C09 | C28 | S29 | 103.7° | 107.9° |
| C09 | C28 | H281 | 128.1° | 126.1° |
| C28 | S29 | C07 | 95.7° | 90.3° |
| S29 | C28 | H281 | 128.2° | 126.0° |
| C10 | C27 | H272 | 110.6° | 110.3° |
| C10 | C27 | H271 | 110.6° | 110.4° |
| C18 | C24 | H241 | 120.2° | 120.1° |
| H032 | C03 | H031 | 109.5° | 109.4° |
| H053 | C05 | H051 | 109.5° | 109.4° |
| H053 | C05 | H052 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.4° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 110.3° |
| H272 | C27 | H271 | 109.4° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N04 | 20.4° | 38.2° |
| C01 | C02 | C03 | H032 | 140.7° | 81.8° |
| C01 | C02 | C03 | H031 | 100.0° | 158.2° |
| C02 | C03 | N04 | H032 | 120.4° | 120.0° |
| C02 | C03 | N04 | H031 | 120.3° | 120.0° |
| C02 | C03 | N04 | C05 | 81.4° | 66.1° |
| C02 | C03 | N04 | C06 | 38.0° | 170.0° |
| C03 | C02 | C01 | H011 | 61.4° | 171.4° |
| C02 | C03 | H032 | H031 | 118.9° | 119.9° |
| C03 | N04 | C05 | C06 | 119.2° | 124.0° |
| C03 | N04 | C06 | C07 | 176.7° | 170.0° |
| N04 | C03 | H032 | H031 | 118.9° | 120.0° |
| C03 | N04 | C05 | H053 | 180.0° | 176.0° |
| C03 | N04 | C05 | H051 | 60.0° | 56.0° |
| C03 | N04 | C05 | H052 | 60.0° | 64.0° |
| C03 | N04 | C06 | H061 | 56.4° | 50.0° |
| C03 | N04 | C06 | H062 | 63.0° | 70.0° |
| C05 | N04 | C06 | C07 | 57.2° | 66.0° |
| C05 | N04 | C03 | H032 | 158.2° | 54.0° |
| C05 | N04 | C03 | H031 | 38.9° | 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 | 63.1° | 174.0° |
| C05 | N04 | C06 | H062 | 177.5° | 54.0° |
| N04 | C06 | C07 | H061 | 120.3° | 120.0° |
| N04 | C06 | C07 | H062 | 120.3° | 120.0° |
| N04 | C06 | C07 | N08 | 111.1° | 90.3° |
| N04 | C06 | C07 | S29 | 70.2° | 90.1° |
| C06 | N04 | C03 | H032 | 82.4° | 70.0° |
| C06 | N04 | C03 | H031 | 158.3° | 50.0° |
| C06 | N04 | C05 | H053 | 60.8° | 60.0° |
| C06 | N04 | C05 | H051 | 179.2° | 180.0° |
| C06 | N04 | C05 | H052 | 59.2° | 60.0° |
| N04 | C06 | H061 | H062 | 119.0° | 120.0° |
| C06 | C07 | N08 | S29 | 179.0° | 179.7° |
| C06 | C07 | N08 | C09 | 179.1° | 180.0° |
| C06 | C07 | S29 | C28 | 179.1° | 180.0° |
| C07 | C06 | H061 | H062 | 119.0° | 120.0° |
| C07 | N08 | C09 | C10 | 180.0° | 180.0° |
| C07 | N08 | C09 | C28 | 0.1° | 0.1° |
| N08 | C07 | S29 | C28 | 0.2° | 0.2° |
| N08 | C07 | C06 | H061 | 9.2° | 149.7° |
| N08 | C07 | C06 | H062 | 128.6° | 29.7° |
| N08 | C09 | C10 | O11 | 46.5° | 177.9° |
| N08 | C09 | C10 | C12 | 170.6° | 55.6° |
| N08 | C09 | C10 | C28 | 180.0° | 179.9° |
| N08 | C09 | C28 | S29 | 0.2° | 0.1° |
| C09 | N08 | C07 | S29 | 0.1° | 0.2° |
| N08 | C09 | C10 | C27 | 70.9° | 60.0° |
| N08 | C09 | C28 | H281 | 179.8° | 180.0° |
| O11 | C10 | C12 | C09 | 122.2° | 122.2° |
| O11 | C10 | C12 | C27 | 118.9° | 119.0° |
| O11 | C10 | C12 | N13 | 128.0° | 95.1° |
| O11 | C10 | C27 | C14 | 115.5° | 119.0° |
| O11 | C10 | C09 | C27 | 117.4° | 122.1° |
| O11 | C10 | C09 | C28 | 133.5° | 2.0° |
| O11 | C10 | C12 | H122 | 112.3° | 146.1° |
| O11 | C10 | C12 | H121 | 8.3° | 23.9° |
| O11 | C10 | C27 | H272 | 125.2° | 0.1° |
| O11 | C10 | C27 | H271 | 3.8° | 122.1° |
| C10 | C12 | N13 | H122 | 119.7° | 118.7° |
| C10 | C12 | N13 | H121 | 119.7° | 118.8° |
| C10 | C12 | N13 | C14 | 24.1° | 39.5° |
| C12 | C10 | C27 | C14 | 5.8° | 0.0° |
| C12 | C10 | C09 | C27 | 118.5° | 115.6° |
| C12 | C10 | C09 | C28 | 9.4° | 124.3° |
| C10 | C12 | H122 | H121 | 120.9° | 122.3° |
| C12 | C10 | C27 | H272 | 113.5° | 118.9° |
| C12 | C10 | C27 | H271 | 125.1° | 118.9° |
| C10 | C12 | N13 | H2 | 95.3° | 159.1° |
| C12 | C10 | O11 | H111 | 180.0° | 62.9° |
| C12 | N13 | C14 | H2 | 119.5° | 119.5° |
| C12 | N13 | C14 | C15 | 97.5° | 158.4° |
| C12 | N13 | C14 | C27 | 26.6° | 39.5° |
| N13 | C12 | C10 | C09 | 109.8° | 142.7° |
| N13 | C12 | C10 | C27 | 9.1° | 23.9° |
| N13 | C12 | H122 | H121 | 120.8° | 122.6° |
| C12 | N13 | C14 | H141 | 142.0° | 79.3° |
| N13 | C14 | C15 | N16 | 158.5° | 136.2° |
| N13 | C14 | C15 | C27 | 121.4° | 115.2° |
| N13 | C14 | C15 | H141 | 122.1° | 122.3° |
| N13 | C14 | C27 | H141 | 117.6° | 118.8° |
| N13 | C14 | C27 | C10 | 22.0° | 23.9° |
| N13 | C14 | C15 | O26 | 23.4° | 43.6° |
| C14 | N13 | C12 | H122 | 143.9° | 79.2° |
| C14 | N13 | C12 | H121 | 95.6° | 158.3° |
| N13 | C14 | C27 | H272 | 97.3° | 95.1° |
| N13 | C14 | C27 | H271 | 141.3° | 142.8° |
| C15 | N16 | C17 | C18 | 179.1° | 180.0° |
| C15 | N16 | C17 | N25 | 0.9° | 0.1° |
| N16 | C15 | O26 | N25 | 0.5° | 0.2° |
| N16 | C15 | C14 | O26 | 178.1° | 179.8° |
| N16 | C15 | C14 | C27 | 37.1° | 108.6° |
| N16 | C15 | C14 | H141 | 79.3° | 13.9° |
| N16 | C17 | C18 | C19 | 144.8° | 0.3° |
| N16 | C17 | C18 | N25 | 178.0° | 179.8° |
| N16 | C17 | N25 | O26 | 0.6° | 0.0° |
| C17 | N16 | C15 | C14 | 179.1° | 180.0° |
| C17 | N16 | C15 | O26 | 0.8° | 0.2° |
| N16 | C17 | C18 | C24 | 34.2° | 180.0° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C24 | C23 | 0.5° | 0.6° |
| C19 | C18 | C17 | C24 | 178.9° | 179.7° |
| C19 | C18 | C17 | N25 | 33.2° | 179.5° |
| C18 | C19 | C20 | H201 | 179.9° | 180.0° |
| C19 | C18 | C24 | H241 | 179.5° | 179.7° |
| C19 | C20 | C21 | H201 | 180.0° | 179.9° |
| C19 | C20 | C21 | F22 | 179.9° | 180.0° |
| C19 | C20 | C21 | C23 | 0.1° | 0.0° |
| C20 | C19 | C18 | C17 | 179.4° | 180.0° |
| C20 | C19 | C18 | C24 | 0.4° | 0.3° |
| C20 | C21 | F22 | C23 | 180.0° | 180.0° |
| C20 | C21 | C23 | C24 | 0.1° | 0.3° |
| C21 | C20 | C19 | H191 | 179.9° | 180.0° |
| C20 | C21 | C23 | H231 | 179.9° | 180.0° |
| F22 | C21 | C23 | C24 | 179.9° | 179.7° |
| F22 | C21 | C20 | H201 | 0.1° | 0.0° |
| F22 | C21 | C23 | H231 | 0.1° | 0.1° |
| C21 | C23 | C24 | H231 | 180.0° | 179.8° |
| C21 | C23 | C24 | C18 | 0.3° | 0.6° |
| C23 | C21 | C20 | H201 | 179.9° | 180.0° |
| C21 | C23 | C24 | H241 | 179.7° | 179.7° |
| C23 | C24 | C18 | C17 | 179.4° | 179.7° |
| C23 | C24 | C18 | H241 | 180.0° | 179.7° |
| C18 | C17 | N25 | O26 | 178.9° | 179.9° |
| C17 | C18 | C19 | H191 | 0.6° | 0.0° |
| C17 | C18 | C24 | H241 | 0.6° | 0.1° |
| C17 | N25 | O26 | C15 | 0.1° | 0.1° |
| N25 | C17 | C18 | C24 | 147.8° | 0.2° |
| N25 | O26 | C15 | C14 | 178.9° | 180.0° |
| C15 | C14 | C27 | H141 | 116.6° | 122.4° |
| C15 | C14 | C27 | C10 | 103.9° | 142.6° |
| C15 | C14 | C27 | H272 | 136.9° | 23.7° |
| C15 | C14 | C27 | H271 | 15.4° | 98.4° |
| C15 | C14 | N13 | H2 | 143.1° | 82.1° |
| C14 | C27 | C10 | C09 | 126.8° | 118.8° |
| C14 | C27 | C10 | H272 | 119.3° | 118.9° |
| C14 | C27 | C10 | H271 | 119.3° | 118.9° |
| C27 | C14 | C15 | O26 | 144.8° | 71.6° |
| C14 | C27 | H272 | H271 | 122.1° | 122.1° |
| C27 | C14 | N13 | H2 | 92.9° | 159.0° |
| C10 | C09 | C28 | S29 | 179.9° | 179.8° |
| C09 | C10 | C12 | H122 | 9.9° | 23.9° |
| C09 | C10 | C12 | H121 | 130.5° | 98.3° |
| C09 | C10 | C27 | H272 | 7.5° | 122.2° |
| C09 | C10 | C27 | H271 | 113.9° | 0.0° |
| C10 | C09 | C28 | H281 | 0.1° | 0.1° |
| C09 | C10 | O11 | H111 | 56.1° | 59.3° |
| C09 | C28 | S29 | H281 | 180.0° | 179.9° |
| C09 | C28 | S29 | C07 | 0.2° | 0.2° |
| C28 | C09 | C10 | C27 | 109.1° | 120.1° |
| S29 | C07 | C06 | H061 | 169.5° | 30.0° |
| S29 | C07 | C06 | H062 | 50.2° | 150.0° |
| C07 | S29 | C28 | H281 | 179.8° | 179.9° |
| C27 | C10 | C12 | H122 | 128.8° | 94.9° |
| C27 | C10 | C12 | H121 | 110.6° | 142.8° |
| C10 | C27 | C14 | H141 | 139.6° | 94.9° |
| C10 | C27 | H272 | H271 | 122.1° | 122.2° |
| C27 | C10 | O11 | H111 | 61.4° | 178.6° |
| O26 | C15 | C14 | H141 | 98.7° | 165.9° |
| C24 | C18 | C19 | H191 | 179.6° | 179.7° |
| C18 | C24 | C23 | H231 | 179.7° | 179.7° |
| H053 | C05 | H051 | H052 | 120.0° | 119.9° |
| H122 | C12 | N13 | H2 | 24.4° | 40.3° |
| H121 | C12 | N13 | H2 | 144.9° | 82.1° |
| H141 | C14 | C27 | H272 | 20.3° | 146.1° |
| H141 | C14 | C27 | H271 | 101.1° | 24.0° |
| H141 | C14 | N13 | H2 | 22.6° | 40.2° |
| H191 | C19 | C20 | H201 | 0.1° | 0.0° |
| H231 | C23 | C24 | H241 | 0.3° | 0.0° |
