JIW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C6 | sing | 1.43Å | 1.46Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| N12 | C7 | sing | 1.47Å | 1.50Å | |
| C5 | C7 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C7 | C1 | sing | 1.53Å | 1.53Å | |
| O9 | C3 | sing | 1.43Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | O10 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | O8 | sing | 1.43Å | 1.45Å | |
| C1 | O1 | sing | 1.43Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | H9 | sing | 0.97Å | 0.95Å | |
| O9 | H10 | sing | 0.97Å | 0.95Å | |
| O10 | H11 | sing | 0.97Å | 0.95Å | |
| O11 | H12 | sing | 0.97Å | 0.95Å | |
| N12 | H13 | sing | 1.01Å | 1.00Å | |
| N12 | H14 | sing | 1.01Å | 1.00Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C6 | C5 | 111.3° | 109.5° |
| O11 | C6 | H6 | 109.0° | 109.5° |
| O11 | C6 | H7 | 109.0° | 109.5° |
| C6 | O11 | H12 | 109.5° | 114.0° |
| C6 | C5 | C7 | 112.5° | 109.5° |
| C6 | C5 | C4 | 114.0° | 109.5° |
| C6 | C5 | H5 | 106.4° | 109.5° |
| C5 | C6 | H6 | 109.0° | 109.5° |
| C5 | C6 | H7 | 109.0° | 109.4° |
| N12 | C7 | C5 | 112.0° | 109.4° |
| N12 | C7 | C1 | 107.8° | 109.5° |
| N12 | C7 | H8 | 107.5° | 109.5° |
| C7 | N12 | H13 | 109.5° | 111.0° |
| C7 | N12 | H14 | 109.5° | 111.0° |
| C7 | C5 | C4 | 110.3° | 109.5° |
| C5 | C7 | C1 | 114.8° | 109.5° |
| C7 | C5 | H5 | 106.6° | 109.4° |
| C5 | C7 | H8 | 107.2° | 109.5° |
| C5 | C4 | C3 | 114.7° | 109.5° |
| C5 | C4 | O10 | 107.1° | 109.4° |
| C5 | C4 | H4 | 108.4° | 109.4° |
| C4 | C5 | H5 | 106.5° | 109.5° |
| C7 | C1 | C2 | 111.3° | 109.4° |
| C7 | C1 | O1 | 106.1° | 109.5° |
| C7 | C1 | H1 | 109.7° | 109.5° |
| C1 | C7 | H8 | 107.3° | 109.4° |
| O9 | C3 | C4 | 110.6° | 109.5° |
| O9 | C3 | C2 | 113.1° | 109.5° |
| O9 | C3 | H3 | 108.6° | 109.4° |
| C3 | O9 | H10 | 109.5° | 114.0° |
| C1 | C2 | C3 | 110.0° | 109.5° |
| C1 | C2 | O8 | 110.9° | 109.5° |
| C2 | C1 | O1 | 109.3° | 109.5° |
| C2 | C1 | H1 | 109.8° | 109.5° |
| C1 | C2 | H2 | 107.1° | 109.5° |
| C3 | C4 | O10 | 108.4° | 109.5° |
| C4 | C3 | C2 | 109.4° | 109.5° |
| C4 | C3 | H3 | 107.5° | 109.5° |
| C3 | C4 | H4 | 108.5° | 109.5° |
| O10 | C4 | H4 | 109.7° | 109.5° |
| C4 | O10 | H11 | 109.5° | 113.9° |
| C3 | C2 | O8 | 113.7° | 109.4° |
| C3 | C2 | H2 | 106.8° | 109.5° |
| C2 | C3 | H3 | 107.4° | 109.4° |
| O8 | C2 | H2 | 108.0° | 109.4° |
| C2 | O8 | H9 | 109.5° | 114.0° |
| O1 | C1 | H1 | 110.8° | 109.5° |
| C1 | O1 | H16 | 109.5° | 114.0° |
| H6 | C6 | H7 | 109.5° | 109.4° |
| H13 | N12 | H14 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C6 | C5 | H6 | 120.3° | 120.1° |
| O11 | C6 | C5 | H7 | 120.3° | 120.0° |
| O11 | C6 | C5 | C7 | 37.3° | 175.0° |
| O11 | C6 | C5 | C4 | 163.9° | 65.0° |
| O11 | C6 | C5 | H5 | 79.0° | 55.0° |
| O11 | C6 | H6 | H7 | 119.1° | 120.0° |
| C6 | C5 | C7 | N12 | 41.9° | 60.0° |
| C6 | C5 | C7 | C4 | 128.5° | 120.0° |
| C6 | C5 | C7 | H5 | 116.2° | 120.0° |
| C6 | C5 | C4 | H5 | 117.0° | 120.0° |
| C6 | C5 | C7 | C1 | 81.4° | 180.0° |
| C6 | C5 | C4 | C3 | 79.0° | 180.0° |
| C6 | C5 | C4 | O10 | 160.7° | 60.0° |
| C6 | C5 | C4 | H4 | 42.4° | 60.0° |
| C5 | C6 | H6 | H7 | 119.2° | 119.9° |
| C6 | C5 | C7 | H8 | 159.6° | 60.0° |
| C5 | C6 | O11 | H12 | 180.0° | 179.9° |
| N12 | C7 | C5 | C1 | 123.3° | 120.0° |
| N12 | C7 | C5 | H8 | 117.7° | 120.0° |
| N12 | C7 | C5 | C4 | 170.5° | 60.0° |
| N12 | C7 | C1 | H8 | 115.5° | 120.0° |
| N12 | C7 | C1 | C2 | 179.0° | 60.0° |
| N12 | C7 | C1 | O1 | 62.3° | 180.0° |
| N12 | C7 | C1 | H1 | 57.4° | 60.0° |
| N12 | C7 | C5 | H5 | 74.3° | 180.0° |
| C7 | N12 | H13 | H14 | 120.0° | 123.9° |
| C7 | C5 | C4 | H5 | 115.3° | 119.9° |
| C5 | C7 | C1 | H8 | 118.9° | 120.0° |
| C5 | C7 | C1 | C2 | 53.5° | 60.0° |
| C7 | C5 | C4 | C3 | 48.8° | 60.0° |
| C7 | C5 | C4 | O10 | 71.6° | 180.0° |
| C5 | C7 | C1 | O1 | 172.2° | 60.0° |
| C5 | C7 | C1 | H1 | 68.2° | 179.9° |
| C7 | C5 | C4 | H4 | 170.1° | 60.0° |
| C7 | C5 | C6 | H6 | 83.0° | 65.0° |
| C7 | C5 | C6 | H7 | 157.6° | 55.0° |
| C5 | C7 | N12 | H13 | 180.0° | 180.0° |
| C5 | C7 | N12 | H14 | 60.0° | 56.1° |
| C4 | C5 | C7 | C1 | 47.2° | 60.0° |
| C5 | C4 | C3 | O9 | 69.9° | 180.0° |
| C5 | C4 | C3 | O10 | 119.6° | 119.9° |
| C5 | C4 | C3 | H4 | 121.3° | 120.0° |
| C5 | C4 | O10 | H4 | 117.4° | 120.0° |
| C5 | C4 | C3 | C2 | 55.3° | 60.0° |
| C5 | C4 | C3 | H3 | 171.6° | 60.0° |
| C4 | C5 | C6 | H6 | 43.6° | 55.0° |
| C4 | C5 | C6 | H7 | 75.8° | 175.0° |
| C4 | C5 | C7 | H8 | 71.8° | 180.0° |
| C5 | C4 | O10 | H11 | 180.0° | 180.0° |
| C7 | C1 | C2 | O1 | 116.8° | 120.0° |
| C7 | C1 | C2 | H1 | 121.6° | 120.0° |
| C7 | C1 | C2 | C3 | 58.2° | 60.0° |
| C7 | C1 | C2 | O8 | 175.1° | 60.0° |
| C7 | C1 | O1 | H1 | 118.9° | 120.0° |
| C7 | C1 | C2 | H2 | 57.5° | 180.0° |
| C1 | C7 | C5 | H5 | 162.4° | 60.0° |
| C1 | C7 | N12 | H13 | 52.8° | 60.0° |
| C1 | C7 | N12 | H14 | 172.9° | 176.1° |
| C7 | C1 | O1 | H16 | 180.0° | 180.0° |
| O9 | C3 | C2 | C1 | 65.0° | 179.9° |
| O9 | C3 | C4 | C2 | 125.2° | 120.0° |
| O9 | C3 | C4 | H3 | 118.4° | 120.0° |
| O9 | C3 | C4 | O10 | 170.4° | 60.0° |
| O9 | C3 | C2 | H3 | 119.8° | 119.9° |
| O9 | C3 | C2 | O8 | 60.1° | 60.0° |
| O9 | C3 | C2 | H2 | 179.1° | 59.9° |
| O9 | C3 | C4 | H4 | 51.3° | 60.1° |
| C1 | C2 | C3 | C4 | 58.8° | 60.0° |
| C1 | C2 | C3 | O8 | 125.1° | 120.0° |
| C1 | C2 | C3 | H2 | 115.9° | 120.0° |
| C1 | C2 | O8 | H2 | 117.1° | 120.0° |
| C2 | C1 | O1 | H1 | 121.1° | 120.0° |
| C1 | C2 | C3 | H3 | 175.2° | 60.0° |
| C2 | C1 | C7 | H8 | 65.5° | 180.0° |
| C1 | C2 | O8 | H9 | 180.0° | 180.0° |
| C2 | C1 | O1 | H16 | 60.0° | 60.1° |
| C3 | C4 | O10 | H4 | 118.3° | 120.1° |
| C4 | C3 | C2 | H3 | 116.4° | 120.0° |
| C4 | C3 | C2 | O8 | 176.1° | 60.0° |
| C4 | C3 | C2 | H2 | 57.1° | 180.0° |
| C3 | C4 | C5 | H5 | 164.0° | 59.9° |
| C4 | C3 | O9 | H10 | 180.0° | 180.0° |
| C3 | C4 | O10 | H11 | 55.7° | 60.1° |
| O10 | C4 | C3 | C2 | 64.3° | 179.9° |
| O10 | C4 | C3 | H3 | 52.0° | 60.0° |
| O10 | C4 | C5 | H5 | 43.7° | 60.0° |
| C3 | C2 | O8 | H2 | 118.4° | 120.0° |
| C3 | C2 | C1 | O1 | 175.0° | 60.0° |
| C3 | C2 | C1 | H1 | 63.3° | 179.9° |
| C2 | C3 | C4 | H4 | 176.6° | 60.0° |
| C3 | C2 | O8 | H9 | 55.4° | 60.0° |
| C2 | C3 | O9 | H10 | 56.9° | 59.9° |
| O8 | C2 | C1 | O1 | 58.3° | 180.0° |
| O8 | C2 | C1 | H1 | 63.4° | 59.9° |
| O8 | C2 | C3 | H3 | 59.7° | 180.0° |
| O1 | C1 | C2 | H2 | 59.3° | 60.0° |
| O1 | C1 | C7 | H8 | 53.2° | 60.0° |
| H1 | C1 | C2 | H2 | 179.0° | 60.0° |
| H1 | C1 | C7 | H8 | 172.9° | 60.1° |
| H1 | C1 | O1 | H16 | 61.0° | 60.0° |
| H2 | C2 | C3 | H3 | 59.3° | 60.0° |
| H2 | C2 | O8 | H9 | 62.9° | 60.0° |
| H3 | C3 | C4 | H4 | 67.1° | 179.9° |
| H3 | C3 | O9 | H10 | 62.2° | 60.0° |
| H4 | C4 | C5 | H5 | 74.7° | 180.0° |
| H4 | C4 | O10 | H11 | 62.6° | 60.0° |
| H5 | C5 | C6 | H6 | 160.7° | 175.1° |
| H5 | C5 | C6 | H7 | 41.2° | 65.0° |
| H5 | C5 | C7 | H8 | 43.4° | 60.0° |
| H6 | C6 | O11 | H12 | 59.7° | 60.0° |
| H7 | C6 | O11 | H12 | 59.7° | 60.0° |
| H8 | C7 | N12 | H13 | 62.5° | 60.0° |
| H8 | C7 | N12 | H14 | 57.5° | 63.9° |
