JCX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.47Å | 1.45Å | |
| O13 | C11 | doub | 1.21Å | 1.28Å | |
| C11 | O12 | sing | 1.34Å | 1.28Å | |
| C11 | C02 | sing | 1.51Å | 1.58Å | |
| C02 | C03 | sing | 1.53Å | 1.54Å | |
| C03 | C04 | sing | 1.53Å | 1.54Å | |
| C03 | C05 | sing | 1.51Å | 1.53Å | |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| N01 | H11 | sing | 1.01Å | 1.00Å | |
| N01 | H12 | sing | 1.01Å | 1.00Å | |
| O12 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C11 | 111.6° | 109.4° |
| N01 | C02 | C03 | 108.5° | 109.5° |
| N01 | C02 | H2 | 105.0° | 109.4° |
| C02 | N01 | H11 | 109.5° | 111.0° |
| C02 | N01 | H12 | 109.5° | 111.0° |
| O13 | C11 | O12 | 118.9° | 120.0° |
| O13 | C11 | C02 | 126.7° | 120.0° |
| O12 | C11 | C02 | 114.4° | 120.0° |
| C11 | O12 | H14 | 109.5° | 117.0° |
| C11 | C02 | C03 | 122.1° | 109.5° |
| C11 | C02 | H2 | 103.7° | 109.5° |
| C02 | C03 | C04 | 109.6° | 109.5° |
| C02 | C03 | C05 | 111.8° | 109.4° |
| C03 | C02 | H2 | 104.2° | 109.5° |
| C02 | C03 | H3 | 108.6° | 109.5° |
| C04 | C03 | C05 | 109.8° | 109.5° |
| C04 | C03 | H3 | 108.4° | 109.5° |
| C03 | C04 | H6 | 109.5° | 109.5° |
| C03 | C04 | H7 | 109.5° | 109.5° |
| C03 | C04 | H8 | 109.5° | 109.4° |
| C03 | C05 | C06 | 118.5° | 119.9° |
| C03 | C05 | C10 | 120.7° | 120.0° |
| C05 | C03 | H3 | 108.6° | 109.5° |
| C05 | C06 | C07 | 119.7° | 119.9° |
| C06 | C05 | C10 | 120.9° | 120.0° |
| C05 | C06 | H4 | 120.1° | 120.1° |
| C06 | C07 | C08 | 119.7° | 120.0° |
| C07 | C06 | H4 | 120.2° | 120.0° |
| C06 | C07 | H9 | 120.1° | 119.9° |
| C05 | C10 | C09 | 119.4° | 120.0° |
| C05 | C10 | H1 | 120.3° | 120.0° |
| C07 | C08 | C09 | 120.4° | 120.0° |
| C08 | C07 | H9 | 120.2° | 120.0° |
| C07 | C08 | H10 | 119.8° | 120.0° |
| C10 | C09 | C08 | 119.9° | 120.0° |
| C09 | C10 | H1 | 120.3° | 120.0° |
| C10 | C09 | H5 | 120.0° | 120.0° |
| C08 | C09 | H5 | 120.0° | 120.0° |
| C09 | C08 | H10 | 119.8° | 120.0° |
| H6 | C04 | H7 | 109.5° | 109.5° |
| H6 | C04 | H8 | 109.4° | 109.5° |
| H7 | C04 | H8 | 109.5° | 109.5° |
| H11 | N01 | H12 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C11 | O13 | 108.9° | 20.0° |
| N01 | C02 | C11 | O12 | 71.5° | 160.0° |
| N01 | C02 | C11 | C03 | 130.7° | 120.0° |
| N01 | C02 | C11 | H2 | 112.5° | 120.0° |
| N01 | C02 | C03 | H2 | 111.4° | 120.0° |
| N01 | C02 | C03 | C04 | 75.1° | 55.6° |
| N01 | C02 | C03 | C05 | 162.9° | 175.6° |
| N01 | C02 | C03 | H3 | 43.2° | 64.4° |
| C02 | N01 | H11 | H12 | 120.0° | 123.9° |
| O13 | C11 | O12 | C02 | 179.6° | 180.0° |
| O13 | C11 | C02 | C03 | 21.8° | 100.0° |
| O13 | C11 | C02 | H2 | 138.6° | 139.9° |
| O13 | C11 | O12 | H14 | 0.0° | 0.0° |
| O12 | C11 | C02 | C03 | 157.8° | 80.0° |
| O12 | C11 | C02 | H2 | 41.0° | 40.0° |
| C11 | C02 | C03 | H2 | 116.6° | 120.1° |
| C11 | C02 | C03 | C04 | 153.0° | 175.6° |
| C11 | C02 | C03 | C05 | 30.9° | 64.4° |
| C11 | C02 | C03 | H3 | 88.8° | 55.5° |
| C11 | C02 | N01 | H11 | 180.0° | 66.5° |
| C11 | C02 | N01 | H12 | 60.0° | 169.7° |
| C02 | C11 | O12 | H14 | 179.6° | 180.0° |
| C02 | C03 | C04 | C05 | 123.2° | 120.0° |
| C02 | C03 | C04 | H3 | 118.3° | 120.0° |
| C02 | C03 | C05 | H3 | 119.7° | 120.0° |
| C02 | C03 | C05 | C06 | 123.1° | 117.2° |
| C02 | C03 | C05 | C10 | 56.4° | 62.8° |
| C02 | C03 | C04 | H6 | 180.0° | 60.0° |
| C02 | C03 | C04 | H7 | 60.0° | 180.0° |
| C02 | C03 | C04 | H8 | 60.0° | 60.0° |
| C03 | C02 | N01 | H11 | 42.7° | 53.5° |
| C03 | C02 | N01 | H12 | 162.6° | 70.3° |
| C04 | C03 | C05 | H3 | 118.4° | 120.0° |
| C04 | C03 | C05 | C06 | 115.0° | 122.8° |
| C04 | C03 | C05 | C10 | 65.5° | 57.2° |
| C04 | C03 | C02 | H2 | 36.4° | 64.4° |
| C03 | C04 | H6 | H7 | 120.0° | 120.0° |
| C03 | C04 | H6 | H8 | 120.0° | 120.0° |
| C03 | C04 | H7 | H8 | 120.0° | 120.0° |
| C03 | C05 | C06 | C10 | 179.5° | 180.0° |
| C03 | C05 | C06 | C07 | 179.2° | 179.4° |
| C03 | C05 | C10 | C09 | 179.2° | 180.0° |
| C03 | C05 | C10 | H1 | 0.8° | 0.3° |
| C05 | C03 | C02 | H2 | 85.7° | 55.6° |
| C03 | C05 | C06 | H4 | 0.7° | 0.1° |
| C05 | C03 | C04 | H6 | 56.8° | 180.0° |
| C05 | C03 | C04 | H7 | 63.2° | 60.0° |
| C05 | C03 | C04 | H8 | 176.8° | 60.0° |
| C05 | C06 | C07 | H4 | 180.0° | 179.4° |
| C05 | C06 | C07 | C08 | 0.3° | 0.8° |
| C06 | C05 | C10 | C09 | 0.3° | 0.0° |
| C06 | C05 | C10 | H1 | 179.7° | 179.7° |
| C06 | C05 | C03 | H3 | 3.4° | 2.8° |
| C05 | C06 | C07 | H9 | 179.7° | 180.0° |
| C07 | C06 | C05 | C10 | 0.3° | 0.5° |
| C06 | C07 | C08 | H9 | 180.0° | 179.2° |
| C06 | C07 | C08 | C09 | 0.3° | 0.5° |
| C06 | C07 | C08 | H10 | 179.7° | 180.0° |
| C05 | C10 | C09 | H1 | 180.0° | 179.7° |
| C05 | C10 | C09 | C08 | 0.3° | 0.3° |
| C10 | C05 | C03 | H3 | 176.1° | 177.3° |
| C10 | C05 | C06 | H4 | 179.7° | 179.9° |
| C05 | C10 | C09 | H5 | 179.7° | 179.7° |
| C07 | C08 | C09 | C10 | 0.3° | 0.1° |
| C07 | C08 | C09 | H10 | 180.0° | 179.5° |
| C08 | C07 | C06 | H4 | 179.7° | 179.8° |
| C07 | C08 | C09 | H5 | 179.7° | 180.0° |
| C10 | C09 | C08 | H5 | 180.0° | 180.0° |
| C10 | C09 | C08 | H10 | 179.7° | 179.5° |
| C08 | C09 | C10 | H1 | 179.7° | 180.0° |
| C09 | C08 | C07 | H9 | 179.7° | 179.7° |
| H1 | C10 | C09 | H5 | 0.3° | 0.0° |
| H2 | C02 | C03 | H3 | 154.6° | 175.6° |
| H2 | C02 | N01 | H11 | 68.3° | 173.5° |
| H2 | C02 | N01 | H12 | 51.7° | 49.7° |
| H3 | C03 | C04 | H6 | 61.7° | 60.0° |
| H3 | C03 | C04 | H7 | 178.3° | 60.0° |
| H3 | C03 | C04 | H8 | 58.3° | 180.0° |
| H4 | C06 | C07 | H9 | 0.3° | 0.6° |
| H5 | C09 | C08 | H10 | 0.3° | 0.5° |
| H6 | C04 | H7 | H8 | 120.0° | 120.0° |
| H9 | C07 | C08 | H10 | 0.3° | 0.8° |
