JCI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | N04 | sing | 1.47Å | 1.47Å | |
| C07 | C06 | sing | 1.51Å | 1.57Å | |
| N08 | C07 | doub | 1.29Å | 1.32Å | Aromatic |
| C09 | N08 | sing | 1.32Å | 1.31Å | Aromatic |
| O11 | C10 | sing | 1.43Å | 1.45Å | |
| C12 | C10 | sing | 1.54Å | 1.62Å | |
| N13 | C12 | sing | 1.49Å | 1.56Å | |
| C14 | N13 | sing | 1.49Å | 1.39Å | |
| N16 | C15 | doub | 1.31Å | 1.34Å | Aromatic |
| C17 | N16 | sing | 1.35Å | 1.32Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| N24 | C23 | sing | 1.48Å | 1.46Å | |
| O25 | N24 | doub | 1.22Å | 1.17Å | |
| O26 | N24 | doub | 1.22Å | 1.16Å | |
| C18 | C17 | sing | 1.48Å | 1.40Å | |
| N27 | C17 | doub | 1.31Å | 1.32Å | Aromatic |
| O28 | N27 | sing | 1.21Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.56Å | |
| C29 | C14 | sing | 1.54Å | 1.67Å | |
| C10 | C09 | sing | 1.51Å | 1.56Å | |
| C30 | C09 | doub | 1.34Å | 1.39Å | Aromatic |
| S31 | C30 | sing | 1.76Å | 1.71Å | Aromatic |
| C07 | S31 | sing | 1.71Å | 1.73Å | Aromatic |
| C10 | C29 | sing | 1.54Å | 1.32Å | |
| C15 | O28 | sing | 1.34Å | 1.33Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| 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 | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| N13 | H4 | sing | 1.01Å | 1.00Å | |
| O11 | H111 | sing | 0.97Å | 0.95Å | |
| N04 | C1 | sing | 1.46Å | 15.10Å | |
| N04 | C2 | sing | 1.35Å | 15.10Å | |
| C2 | C3 | trip | 1.17Å | 0.00Å | |
| C1 | H1 | sing | 1.09Å | 0.00Å | |
| C1 | H2 | sing | 1.09Å | 0.00Å | |
| C1 | H3 | sing | 1.09Å | 0.00Å | |
| C3 | H5 | sing | 1.05Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N04 | C06 | C07 | 109.9° | 109.5° |
| N04 | C06 | H061 | 109.4° | 109.5° |
| N04 | C06 | H062 | 109.4° | 109.4° |
| C06 | N04 | C1 | 83.4° | 120.0° |
| C06 | N04 | C2 | 83.4° | 120.0° |
| C06 | C07 | N08 | 127.5° | 124.9° |
| C06 | C07 | S31 | 126.8° | 124.9° |
| C07 | C06 | H061 | 109.4° | 109.5° |
| C07 | C06 | H062 | 109.3° | 109.5° |
| C07 | N08 | C09 | 117.4° | 117.1° |
| N08 | C07 | S31 | 105.7° | 110.2° |
| N08 | C09 | C10 | 121.3° | 122.8° |
| N08 | C09 | C30 | 117.5° | 114.5° |
| O11 | C10 | C12 | 106.1° | 110.4° |
| O11 | C10 | C09 | 112.3° | 110.3° |
| O11 | C10 | C29 | 111.4° | 110.3° |
| C10 | O11 | H111 | 109.5° | 114.0° |
| C10 | C12 | N13 | 100.8° | 104.6° |
| C12 | C10 | C09 | 111.3° | 110.4° |
| C12 | C10 | C29 | 104.6° | 105.1° |
| C10 | C12 | H122 | 111.6° | 110.4° |
| C10 | C12 | H121 | 111.6° | 110.4° |
| C12 | N13 | C14 | 106.2° | 104.2° |
| N13 | C12 | H122 | 111.6° | 110.4° |
| N13 | C12 | H121 | 111.6° | 110.5° |
| C12 | N13 | H4 | 110.3° | 111.0° |
| N13 | C14 | C15 | 102.5° | 110.4° |
| N13 | C14 | C29 | 107.4° | 104.6° |
| N13 | C14 | H141 | 109.0° | 110.4° |
| C14 | N13 | H4 | 110.3° | 111.0° |
| C15 | N16 | C17 | 110.1° | 105.6° |
| N16 | C15 | C14 | 125.6° | 126.4° |
| N16 | C15 | O28 | 106.8° | 107.1° |
| N16 | C17 | C18 | 127.1° | 126.4° |
| N16 | C17 | N27 | 107.5° | 107.2° |
| C18 | C19 | C20 | 120.5° | 119.9° |
| C19 | C18 | C17 | 119.0° | 120.1° |
| C19 | C18 | C23 | 118.4° | 119.7° |
| C18 | C19 | H191 | 119.7° | 120.0° |
| C19 | C20 | C21 | 120.5° | 120.1° |
| C20 | C19 | H191 | 119.7° | 120.1° |
| C19 | C20 | H201 | 119.7° | 120.0° |
| C20 | C21 | C22 | 119.5° | 120.3° |
| C21 | C20 | H201 | 119.7° | 119.9° |
| C20 | C21 | H211 | 120.3° | 119.9° |
| C21 | C22 | C23 | 119.7° | 120.1° |
| C22 | C21 | H211 | 120.2° | 119.9° |
| C21 | C22 | H221 | 120.2° | 119.9° |
| C22 | C23 | N24 | 118.9° | 120.0° |
| C22 | C23 | C18 | 121.3° | 119.9° |
| C23 | C22 | H221 | 120.1° | 120.0° |
| C23 | N24 | O25 | 122.0° | 120.0° |
| C23 | N24 | O26 | 116.9° | 120.0° |
| N24 | C23 | C18 | 119.8° | 120.1° |
| O25 | N24 | O26 | 121.1° | 120.0° |
| C18 | C17 | N27 | 125.4° | 126.4° |
| C17 | C18 | C23 | 122.7° | 120.1° |
| C17 | N27 | O28 | 108.0° | 110.1° |
| N27 | O28 | C15 | 107.6° | 110.0° |
| C15 | C14 | C29 | 124.7° | 110.5° |
| C14 | C15 | O28 | 127.6° | 126.4° |
| C15 | C14 | H141 | 106.9° | 110.4° |
| C14 | C29 | C10 | 103.1° | 105.1° |
| C29 | C14 | H141 | 105.7° | 110.4° |
| C14 | C29 | H292 | 111.1° | 110.3° |
| C14 | C29 | H291 | 111.0° | 110.3° |
| C10 | C09 | C30 | 121.2° | 122.8° |
| C09 | C10 | C29 | 110.8° | 110.3° |
| C09 | C30 | S31 | 103.2° | 108.0° |
| C09 | C30 | H301 | 128.4° | 126.0° |
| C30 | S31 | C07 | 96.2° | 90.2° |
| S31 | C30 | H301 | 128.4° | 126.1° |
| C10 | C29 | H292 | 111.0° | 110.4° |
| C10 | C29 | H291 | 111.0° | 110.3° |
| H292 | C29 | H291 | 109.5° | 110.4° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 110.4° |
| C1 | N04 | C2 | NaN° | 120.0° |
| N04 | C1 | H1 | 90.0° | 109.5° |
| N04 | C1 | H2 | 90.0° | 109.5° |
| N04 | C1 | H3 | 90.0° | 109.4° |
| N04 | C2 | C3 | 90.0° | 179.9° |
| C2 | C3 | H5 | 90.0° | 179.9° |
| H1 | C1 | H2 | 90.0° | 109.5° |
| H1 | C1 | H3 | 90.0° | 109.5° |
| H2 | C1 | H3 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N04 | C06 | C07 | H061 | 120.1° | 120.0° |
| N04 | C06 | C07 | H062 | 120.1° | 120.0° |
| N04 | C06 | C07 | N08 | 126.8° | 89.6° |
| N04 | C06 | C07 | S31 | 53.9° | 90.0° |
| N04 | C06 | H061 | H062 | 119.8° | 119.9° |
| C06 | N04 | C1 | C2 | 90.0° | 180.0° |
| C06 | N04 | C2 | C3 | 90.0° | 171.2° |
| C06 | N04 | C1 | H1 | 90.0° | 90.0° |
| C06 | N04 | C1 | H2 | 90.0° | 150.0° |
| C06 | N04 | C1 | H3 | 90.0° | 30.0° |
| C06 | C07 | N08 | S31 | 179.4° | 179.6° |
| C06 | C07 | N08 | C09 | 180.0° | 179.9° |
| C06 | C07 | S31 | C30 | 179.9° | 180.0° |
| C07 | C06 | H061 | H062 | 119.8° | 120.0° |
| C07 | C06 | N04 | C1 | 51.1° | 90.0° |
| C07 | C06 | N04 | C2 | 51.1° | 90.0° |
| C07 | N08 | C09 | C10 | 179.6° | 180.0° |
| C07 | N08 | C09 | C30 | 0.3° | 0.0° |
| N08 | C07 | S31 | C30 | 0.5° | 0.3° |
| N08 | C07 | C06 | H061 | 113.1° | 150.4° |
| N08 | C07 | C06 | H062 | 6.8° | 30.4° |
| N08 | C09 | C10 | O11 | 87.4° | 122.1° |
| N08 | C09 | C10 | C12 | 153.8° | 115.6° |
| N08 | C09 | C10 | C30 | 180.0° | 180.0° |
| N08 | C09 | C30 | S31 | 0.1° | 0.2° |
| C09 | N08 | C07 | S31 | 0.6° | 0.3° |
| N08 | C09 | C10 | C29 | 37.8° | 0.0° |
| N08 | C09 | C30 | H301 | 179.9° | 180.0° |
| O11 | C10 | C12 | C09 | 122.4° | 122.2° |
| O11 | C10 | C12 | C29 | 117.8° | 118.9° |
| O11 | C10 | C12 | N13 | 75.3° | 95.1° |
| O11 | C10 | C29 | C14 | 75.6° | 119.0° |
| O11 | C10 | C09 | C29 | 125.2° | 122.1° |
| O11 | C10 | C09 | C30 | 92.6° | 57.9° |
| O11 | C10 | C29 | H292 | 165.4° | 0.1° |
| O11 | C10 | C29 | H291 | 43.4° | 122.1° |
| O11 | C10 | C12 | H122 | 166.1° | 146.2° |
| O11 | C10 | C12 | H121 | 43.3° | 23.9° |
| C10 | C12 | N13 | H122 | 118.6° | 118.7° |
| C10 | C12 | N13 | H121 | 118.6° | 118.9° |
| C10 | C12 | N13 | C14 | 25.8° | 39.4° |
| C12 | C10 | C29 | C14 | 38.5° | 0.0° |
| C12 | C10 | C09 | C29 | 116.0° | 115.6° |
| C12 | C10 | C09 | C30 | 26.2° | 64.4° |
| C12 | C10 | C29 | H292 | 80.5° | 118.9° |
| C12 | C10 | C29 | H291 | 157.5° | 118.9° |
| C10 | C12 | H122 | H121 | 124.0° | 122.3° |
| C10 | C12 | N13 | H4 | 145.3° | 159.0° |
| C12 | C10 | O11 | H111 | 180.0° | 62.9° |
| C12 | N13 | C14 | H4 | 119.5° | 119.6° |
| C12 | N13 | C14 | C15 | 137.7° | 158.4° |
| C12 | N13 | C14 | C29 | 4.8° | 39.4° |
| N13 | C12 | C10 | C09 | 162.3° | 142.7° |
| N13 | C12 | C10 | C29 | 42.5° | 23.8° |
| C12 | N13 | C14 | H141 | 109.2° | 79.3° |
| N13 | C12 | H122 | H121 | 124.0° | 122.5° |
| N13 | C14 | C15 | N16 | 175.2° | 136.2° |
| N13 | C14 | C15 | C29 | 121.8° | 115.3° |
| N13 | C14 | C15 | H141 | 114.6° | 122.4° |
| N13 | C14 | C29 | H141 | 116.3° | 118.8° |
| N13 | C14 | C29 | C10 | 23.2° | 23.8° |
| N13 | C14 | C15 | O28 | 2.9° | 43.6° |
| N13 | C14 | C29 | H292 | 95.8° | 95.1° |
| N13 | C14 | C29 | H291 | 142.2° | 142.7° |
| C14 | N13 | C12 | H122 | 92.8° | 79.3° |
| C14 | N13 | C12 | H121 | 144.3° | 158.3° |
| C15 | N16 | C17 | C18 | 180.0° | 180.0° |
| C15 | N16 | C17 | N27 | 0.2° | 0.2° |
| N16 | C15 | O28 | N27 | 0.5° | 0.2° |
| N16 | C15 | C14 | O28 | 178.1° | 179.8° |
| N16 | C15 | C14 | C29 | 63.1° | 108.6° |
| N16 | C15 | C14 | H141 | 60.6° | 13.8° |
| N16 | C17 | C18 | C19 | 130.0° | 56.8° |
| N16 | C17 | C18 | N27 | 179.8° | 179.8° |
| N16 | C17 | N27 | O28 | 0.1° | 0.1° |
| C17 | N16 | C15 | C14 | 178.8° | 180.0° |
| C17 | N16 | C15 | O28 | 0.4° | 0.2° |
| N16 | C17 | C18 | C23 | 49.8° | 123.3° |
| C18 | C19 | C20 | H191 | 180.0° | 179.8° |
| C18 | C19 | C20 | C21 | 0.0° | 0.1° |
| C19 | C18 | C23 | C22 | 0.6° | 0.4° |
| C19 | C18 | C23 | N24 | 179.4° | 179.9° |
| C19 | C18 | C17 | C23 | 179.8° | 179.9° |
| C19 | C18 | C17 | N27 | 49.8° | 123.1° |
| C18 | C19 | C20 | H201 | 180.0° | 179.9° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C20 | C19 | C18 | C17 | 179.9° | 179.7° |
| C20 | C19 | C18 | C23 | 0.3° | 0.2° |
| C19 | C20 | C21 | H211 | 179.9° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.2° | 0.2° |
| C21 | C20 | C19 | H191 | 180.0° | 179.7° |
| C20 | C21 | C22 | H221 | 179.8° | 180.0° |
| C21 | C22 | C23 | H221 | 180.0° | 179.7° |
| C21 | C22 | C23 | N24 | 179.4° | 180.0° |
| C21 | C22 | C23 | C18 | 0.5° | 0.5° |
| C22 | C21 | C20 | H201 | 179.9° | 179.9° |
| C22 | C23 | N24 | C18 | 178.9° | 179.5° |
| C22 | C23 | N24 | O25 | 54.0° | 6.2° |
| C22 | C23 | N24 | O26 | 125.6° | 173.7° |
| C22 | C23 | C18 | C17 | 179.6° | 179.5° |
| C23 | C22 | C21 | H211 | 179.8° | 179.7° |
| C23 | N24 | O25 | O26 | 179.5° | 179.9° |
| N24 | C23 | C18 | C17 | 0.8° | 0.0° |
| N24 | C23 | C22 | H221 | 0.6° | 0.3° |
| O25 | N24 | C23 | C18 | 127.2° | 173.3° |
| O26 | N24 | C23 | C18 | 53.3° | 6.8° |
| C18 | C17 | N27 | O28 | 179.7° | 179.9° |
| C17 | C18 | C19 | H191 | 0.1° | 0.1° |
| C17 | N27 | O28 | C15 | 0.4° | 0.1° |
| N27 | C17 | C18 | C23 | 130.4° | 56.8° |
| N27 | O28 | C15 | C14 | 178.8° | 180.0° |
| C15 | C14 | C29 | H141 | 124.2° | 122.4° |
| C15 | C14 | C29 | C10 | 96.3° | 142.7° |
| C15 | C14 | C29 | H292 | 144.7° | 23.8° |
| C15 | C14 | C29 | H291 | 22.7° | 98.4° |
| C15 | C14 | N13 | H4 | 102.8° | 82.1° |
| C14 | C29 | C10 | C09 | 158.6° | 118.9° |
| C14 | C29 | C10 | H292 | 119.0° | 118.9° |
| C14 | C29 | C10 | H291 | 119.0° | 118.9° |
| C29 | C14 | C15 | O28 | 118.9° | 71.7° |
| C14 | C29 | H292 | H291 | 122.9° | 122.2° |
| C29 | C14 | N13 | H4 | 124.3° | 159.0° |
| C10 | C09 | C30 | S31 | 180.0° | 179.8° |
| C09 | C10 | C29 | H292 | 39.6° | 122.2° |
| C09 | C10 | C29 | H291 | 82.4° | 0.0° |
| C10 | C09 | C30 | H301 | 0.0° | 0.0° |
| C09 | C10 | C12 | H122 | 43.7° | 23.9° |
| C09 | C10 | C12 | H121 | 79.2° | 98.3° |
| C09 | C10 | O11 | H111 | 58.2° | 59.3° |
| C09 | C30 | S31 | H301 | 180.0° | 179.8° |
| C09 | C30 | S31 | C07 | 0.3° | 0.3° |
| C30 | C09 | C10 | C29 | 142.2° | 180.0° |
| C07 | S31 | C30 | H301 | 179.7° | 179.9° |
| S31 | C07 | C06 | H061 | 66.3° | 30.0° |
| S31 | C07 | C06 | H062 | 173.9° | 150.0° |
| C10 | C29 | C14 | H141 | 139.5° | 94.9° |
| C10 | C29 | H292 | H291 | 122.9° | 122.2° |
| C29 | C10 | C12 | H122 | 76.1° | 95.0° |
| C29 | C10 | C12 | H121 | 161.1° | 142.8° |
| C29 | C10 | O11 | H111 | 66.7° | 178.6° |
| O28 | C15 | C14 | H141 | 117.5° | 165.9° |
| C23 | C18 | C19 | H191 | 179.7° | 180.0° |
| C18 | C23 | C22 | H221 | 179.5° | 179.8° |
| H141 | C14 | C29 | H292 | 20.5° | 146.1° |
| H141 | C14 | C29 | H291 | 101.5° | 23.9° |
| H141 | C14 | N13 | H4 | 10.3° | 40.3° |
| H191 | C19 | C20 | H201 | 0.0° | 0.3° |
| H201 | C20 | C21 | H211 | 0.0° | 0.0° |
| H211 | C21 | C22 | H221 | 0.2° | 0.0° |
| H061 | C06 | N04 | C1 | 171.2° | 30.0° |
| H061 | C06 | N04 | C2 | 171.2° | 150.0° |
| H062 | C06 | N04 | C1 | 68.9° | 150.0° |
| H062 | C06 | N04 | C2 | 68.9° | 30.0° |
| H122 | C12 | N13 | H4 | 26.7° | 40.3° |
| H121 | C12 | N13 | H4 | 96.2° | 82.1° |
| C1 | N04 | C2 | C3 | 90.0° | 8.8° |
| N04 | C1 | H1 | H2 | 90.0° | 120.0° |
| N04 | C1 | H1 | H3 | 90.0° | 120.0° |
| N04 | C1 | H2 | H3 | 90.0° | 120.0° |
| C2 | N04 | C1 | H1 | 90.0° | 90.0° |
| C2 | N04 | C1 | H2 | 90.0° | 30.0° |
| C2 | N04 | C1 | H3 | 90.0° | 150.0° |
| N04 | C2 | C3 | H5 | 90.0° | 164.4° |
| H1 | C1 | H2 | H3 | 90.0° | 120.0° |
