I3J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C08 | sing | 1.36Å | 1.39Å | |
| C08 | C09 | doub | 1.39Å | 1.41Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C05 | doub | 1.38Å | 1.43Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.58Å | |
| N02 | C03 | sing | 1.43Å | 1.45Å | |
| N02 | C01 | trip | 1.14Å | 1.17Å | |
| C03 | C04 | sing | 1.53Å | 1.56Å | |
| C03 | C12 | sing | 1.51Å | 1.71Å | |
| O13 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | O14 | sing | 1.34Å | 1.23Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| O11 | H13 | sing | 0.97Å | 0.95Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C08 | C09 | 125.3° | 120.0° |
| O11 | C08 | C07 | 116.2° | 120.0° |
| C08 | O11 | H13 | 109.5° | 114.0° |
| C09 | C08 | C07 | 118.5° | 119.9° |
| C08 | C09 | C10 | 119.9° | 119.9° |
| C08 | C09 | H10 | 120.1° | 120.0° |
| C08 | C07 | C06 | 121.0° | 120.0° |
| C08 | C07 | H9 | 119.5° | 120.1° |
| C09 | C10 | C05 | 122.1° | 120.1° |
| C09 | C10 | H1 | 118.9° | 120.0° |
| C10 | C09 | H10 | 120.0° | 120.1° |
| C07 | C06 | C05 | 122.5° | 120.0° |
| C07 | C06 | H8 | 118.7° | 120.0° |
| C06 | C07 | H9 | 119.5° | 120.0° |
| C10 | C05 | C06 | 116.0° | 120.1° |
| C10 | C05 | C04 | 120.4° | 120.0° |
| C05 | C10 | H1 | 119.0° | 120.0° |
| C06 | C05 | C04 | 123.6° | 119.9° |
| C05 | C06 | H8 | 118.7° | 120.0° |
| C05 | C04 | C03 | 116.3° | 109.5° |
| C05 | C04 | H6 | 107.7° | 109.4° |
| C05 | C04 | H7 | 107.7° | 109.5° |
| C03 | N02 | C01 | 178.5° | 180.0° |
| N02 | C03 | C04 | 107.1° | 109.5° |
| N02 | C03 | C12 | 111.5° | 109.5° |
| N02 | C03 | H5 | 108.7° | 109.4° |
| C04 | C03 | C12 | 115.9° | 109.5° |
| C04 | C03 | H5 | 107.5° | 109.5° |
| C03 | C04 | H6 | 107.8° | 109.5° |
| C03 | C04 | H7 | 107.8° | 109.5° |
| C03 | C12 | O13 | 116.6° | 120.0° |
| C03 | C12 | O14 | 117.7° | 120.0° |
| C12 | C03 | H5 | 105.9° | 109.5° |
| O13 | C12 | O14 | 125.7° | 120.0° |
| C12 | O14 | H14 | 109.5° | 117.0° |
| H6 | C04 | H7 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C08 | C09 | C07 | 179.7° | 179.4° |
| O11 | C08 | C09 | C10 | 179.9° | 180.0° |
| O11 | C08 | C07 | C06 | 179.9° | 179.7° |
| O11 | C08 | C07 | H9 | 0.0° | 0.3° |
| O11 | C08 | C09 | H10 | 0.1° | 0.5° |
| C08 | C09 | C10 | H10 | 180.0° | 179.5° |
| C09 | C08 | C07 | C06 | 0.3° | 0.3° |
| C08 | C09 | C10 | C05 | 0.0° | 0.6° |
| C08 | C09 | C10 | H1 | 180.0° | 179.8° |
| C09 | C08 | C07 | H9 | 179.7° | 179.7° |
| C09 | C08 | O11 | H13 | 180.0° | 90.0° |
| C07 | C08 | C09 | C10 | 0.2° | 0.6° |
| C08 | C07 | C06 | H9 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.2° | 0.0° |
| C08 | C07 | C06 | H8 | 179.8° | 180.0° |
| C07 | C08 | C09 | H10 | 179.8° | 180.0° |
| C07 | C08 | O11 | H13 | 0.3° | 90.6° |
| C09 | C10 | C05 | H1 | 180.0° | 179.7° |
| C09 | C10 | C05 | C06 | 0.1° | 0.3° |
| C09 | C10 | C05 | C04 | 178.5° | 179.7° |
| C07 | C06 | C05 | C10 | 0.1° | 0.0° |
| C07 | C06 | C05 | H8 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 178.5° | 180.0° |
| C10 | C05 | C06 | C04 | 178.6° | 180.0° |
| C10 | C05 | C04 | C03 | 131.4° | 90.0° |
| C10 | C05 | C04 | H6 | 107.6° | 30.0° |
| C10 | C05 | C04 | H7 | 10.4° | 149.9° |
| C10 | C05 | C06 | H8 | 179.9° | 180.0° |
| C05 | C10 | C09 | H10 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 50.1° | 90.0° |
| C06 | C05 | C10 | H1 | 179.9° | 180.0° |
| C06 | C05 | C04 | H6 | 70.9° | 150.0° |
| C06 | C05 | C04 | H7 | 171.1° | 30.1° |
| C05 | C06 | C07 | H9 | 179.8° | 180.0° |
| C05 | C04 | C03 | N02 | 130.6° | 65.0° |
| C05 | C04 | C03 | H6 | 121.0° | 119.9° |
| C05 | C04 | C03 | H7 | 121.0° | 120.0° |
| C05 | C04 | C03 | C12 | 104.3° | 175.0° |
| C04 | C05 | C10 | H1 | 1.5° | 0.0° |
| C05 | C04 | C03 | H5 | 13.9° | 55.0° |
| C05 | C04 | H6 | H7 | 116.9° | 119.9° |
| C04 | C05 | C06 | H8 | 1.5° | 0.0° |
| N02 | C03 | C04 | C12 | 125.2° | 120.0° |
| N02 | C03 | C04 | H5 | 116.7° | 120.0° |
| N02 | C03 | C12 | H5 | 118.1° | 120.0° |
| N02 | C03 | C12 | O13 | 119.4° | 20.0° |
| N02 | C03 | C12 | O14 | 60.1° | 160.0° |
| N02 | C03 | C04 | H6 | 108.4° | 55.0° |
| N02 | C03 | C04 | H7 | 9.6° | 175.0° |
| C01 | N02 | C03 | C04 | 100.0° | 81.8° |
| C01 | N02 | C03 | C12 | 27.7° | 38.2° |
| C01 | N02 | C03 | H5 | 144.1° | 158.2° |
| C04 | C03 | C12 | H5 | 119.0° | 120.0° |
| C04 | C03 | C12 | O13 | 117.7° | 100.0° |
| C04 | C03 | C12 | O14 | 62.8° | 80.0° |
| C03 | C04 | H6 | H7 | 116.9° | 120.1° |
| C03 | C12 | O13 | O14 | 179.4° | 180.0° |
| C12 | C03 | C04 | H6 | 16.7° | 65.0° |
| C12 | C03 | C04 | H7 | 134.7° | 55.0° |
| C03 | C12 | O14 | H14 | 179.4° | 180.0° |
| O13 | C12 | C03 | H5 | 1.3° | 140.0° |
| O13 | C12 | O14 | H14 | 0.0° | 0.1° |
| O14 | C12 | C03 | H5 | 178.2° | 40.1° |
| H1 | C10 | C09 | H10 | 0.0° | 0.3° |
| H5 | C03 | C04 | H6 | 134.9° | 174.9° |
| H5 | C03 | C04 | H7 | 107.1° | 65.1° |
| H8 | C06 | C07 | H9 | 0.1° | 0.0° |
