JCQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C08 | doub | 1.22Å | 1.24Å | |
| C08 | C09 | sing | 1.47Å | 1.54Å | |
| C08 | O07 | sing | 1.35Å | 1.42Å | |
| C10 | C09 | sing | 1.41Å | 1.38Å | Aromatic |
| C10 | N11 | doub | 1.30Å | 1.33Å | Aromatic |
| C09 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| N11 | N12 | sing | 1.40Å | 1.36Å | Aromatic |
| C13 | N12 | sing | 1.34Å | 1.36Å | Aromatic |
| O07 | C06 | sing | 1.45Å | 1.45Å | |
| C06 | C05 | sing | 1.51Å | 1.50Å | |
| C05 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C03 | C17 | sing | 1.39Å | 1.36Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.43Å | |
| C01 | O02 | sing | 1.43Å | 1.39Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N12 | H2 | sing | 0.97Å | 1.00Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C08 | C09 | 120.2° | 120.0° |
| O14 | C08 | O07 | 120.2° | 120.0° |
| C09 | C08 | O07 | 119.6° | 120.0° |
| C08 | C09 | C10 | 126.1° | 126.4° |
| C08 | C09 | C13 | 126.5° | 126.4° |
| C08 | O07 | C06 | 114.3° | 117.0° |
| C09 | C10 | N11 | 107.6° | 108.0° |
| C10 | C09 | C13 | 107.4° | 107.2° |
| C09 | C10 | H1 | 126.2° | 126.0° |
| C10 | N11 | N12 | 110.1° | 108.9° |
| N11 | C10 | H1 | 126.2° | 126.0° |
| C09 | C13 | N12 | 107.3° | 107.4° |
| C09 | C13 | H3 | 126.3° | 126.3° |
| N11 | N12 | C13 | 107.5° | 108.5° |
| N11 | N12 | H2 | 126.3° | 125.8° |
| C13 | N12 | H2 | 126.2° | 125.7° |
| N12 | C13 | H3 | 126.4° | 126.3° |
| O07 | C06 | C05 | 109.4° | 109.5° |
| O07 | C06 | H10 | 109.5° | 109.5° |
| O07 | C06 | H11 | 109.5° | 109.5° |
| C06 | C05 | C15 | 120.3° | 120.0° |
| C06 | C05 | C04 | 120.0° | 120.0° |
| C05 | C06 | H10 | 109.5° | 109.5° |
| C05 | C06 | H11 | 109.5° | 109.5° |
| C15 | C05 | C04 | 119.7° | 120.1° |
| C05 | C15 | C16 | 120.3° | 120.1° |
| C05 | C15 | H4 | 119.8° | 120.0° |
| C05 | C04 | C03 | 120.0° | 120.0° |
| C05 | C04 | H9 | 120.0° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C16 | C15 | H4 | 119.9° | 119.9° |
| C15 | C16 | H12 | 120.1° | 120.0° |
| C04 | C03 | C17 | 120.3° | 119.9° |
| C04 | C03 | O02 | 119.9° | 120.1° |
| C03 | C04 | H9 | 120.0° | 120.0° |
| C16 | C17 | C03 | 119.8° | 119.9° |
| C16 | C17 | H5 | 120.1° | 120.0° |
| C17 | C16 | H12 | 120.1° | 120.0° |
| C17 | C03 | O02 | 119.8° | 120.0° |
| C03 | C17 | H5 | 120.1° | 120.0° |
| C03 | O02 | C01 | 114.8° | 117.0° |
| O02 | C01 | H6 | 109.5° | 109.5° |
| O02 | C01 | H7 | 109.5° | 109.5° |
| O02 | C01 | H8 | 109.5° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H10 | C06 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C08 | C09 | O07 | 178.8° | 180.0° |
| O14 | C08 | C09 | C10 | 172.8° | 180.0° |
| O14 | C08 | C09 | C13 | 7.4° | 0.0° |
| O14 | C08 | O07 | C06 | 2.8° | 0.0° |
| C08 | C09 | C10 | C13 | 179.8° | 179.9° |
| C08 | C09 | C10 | N11 | 179.5° | 180.0° |
| C08 | C09 | C13 | N12 | 179.0° | 180.0° |
| C09 | C08 | O07 | C06 | 176.0° | 180.0° |
| C08 | C09 | C10 | H1 | 0.5° | 0.2° |
| C08 | C09 | C13 | H3 | 1.1° | 0.1° |
| O07 | C08 | C09 | C10 | 8.4° | 0.0° |
| O07 | C08 | C09 | C13 | 171.4° | 180.0° |
| C08 | O07 | C06 | C05 | 91.8° | 180.0° |
| C08 | O07 | C06 | H10 | 28.1° | 60.0° |
| C08 | O07 | C06 | H11 | 148.2° | 60.0° |
| C09 | C10 | N11 | H1 | 180.0° | 179.9° |
| C09 | C10 | N11 | N12 | 0.4° | 0.0° |
| C10 | C09 | C13 | N12 | 0.9° | 0.1° |
| C10 | C09 | C13 | H3 | 179.1° | 180.0° |
| N11 | C10 | C09 | C13 | 0.3° | 0.1° |
| C10 | N11 | N12 | C13 | 0.9° | 0.0° |
| C10 | N11 | N12 | H2 | 179.1° | 180.0° |
| C09 | C13 | N12 | N11 | 1.1° | 0.1° |
| C09 | C13 | N12 | H3 | 180.0° | 179.9° |
| C13 | C09 | C10 | H1 | 179.7° | 179.8° |
| C09 | C13 | N12 | H2 | 179.0° | 180.0° |
| N11 | N12 | C13 | H2 | 180.0° | 180.0° |
| N12 | N11 | C10 | H1 | 179.6° | 179.8° |
| N11 | N12 | C13 | H3 | 178.9° | 180.0° |
| O07 | C06 | C05 | H10 | 120.0° | 120.1° |
| O07 | C06 | C05 | H11 | 120.0° | 120.1° |
| O07 | C06 | C05 | C15 | 101.4° | 90.0° |
| O07 | C06 | C05 | C04 | 77.9° | 90.0° |
| O07 | C06 | H10 | H11 | 120.1° | 120.0° |
| C06 | C05 | C15 | C04 | 179.3° | 180.0° |
| C06 | C05 | C15 | C16 | 179.2° | 180.0° |
| C06 | C05 | C04 | C03 | 179.3° | 179.5° |
| C06 | C05 | C15 | H4 | 0.8° | 0.3° |
| C06 | C05 | C04 | H9 | 0.7° | 0.2° |
| C05 | C06 | H10 | H11 | 120.0° | 119.9° |
| C05 | C15 | C16 | H4 | 180.0° | 179.7° |
| C15 | C05 | C04 | C03 | 0.1° | 0.5° |
| C05 | C15 | C16 | C17 | 0.3° | 0.3° |
| C15 | C05 | C04 | H9 | 179.9° | 179.7° |
| C15 | C05 | C06 | H10 | 18.6° | 149.9° |
| C15 | C05 | C06 | H11 | 138.6° | 30.1° |
| C05 | C15 | C16 | H12 | 179.7° | 179.7° |
| C04 | C05 | C15 | C16 | 0.1° | 0.1° |
| C05 | C04 | C03 | H9 | 180.0° | 179.3° |
| C05 | C04 | C03 | C17 | 0.4° | 0.8° |
| C05 | C04 | C03 | O02 | 179.7° | 179.7° |
| C04 | C05 | C15 | H4 | 179.9° | 179.7° |
| C04 | C05 | C06 | H10 | 162.1° | 30.0° |
| C04 | C05 | C06 | H11 | 42.1° | 149.9° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | C03 | 0.8° | 0.1° |
| C15 | C16 | C17 | H5 | 179.2° | 180.0° |
| C04 | C03 | C17 | C16 | 0.8° | 0.6° |
| C04 | C03 | C17 | O02 | 179.3° | 179.5° |
| C04 | C03 | O02 | C01 | 9.6° | 179.5° |
| C04 | C03 | C17 | H5 | 179.2° | 179.5° |
| C16 | C17 | C03 | H5 | 180.0° | 179.9° |
| C16 | C17 | C03 | O02 | 179.9° | 179.9° |
| C17 | C16 | C15 | H4 | 179.7° | 180.0° |
| C17 | C03 | O02 | C01 | 171.0° | 0.0° |
| C17 | C03 | C04 | H9 | 179.6° | 179.9° |
| C03 | C17 | C16 | H12 | 179.2° | 180.0° |
| O02 | C03 | C17 | H5 | 0.2° | 0.0° |
| C03 | O02 | C01 | H6 | 180.0° | 180.0° |
| C03 | O02 | C01 | H7 | 60.0° | 60.0° |
| C03 | O02 | C01 | H8 | 60.0° | 60.0° |
| O02 | C03 | C04 | H9 | 0.3° | 0.5° |
| O02 | C01 | H6 | H7 | 120.0° | 120.0° |
| O02 | C01 | H6 | H8 | 120.0° | 119.9° |
| O02 | C01 | H7 | H8 | 120.0° | 120.0° |
| H2 | N12 | C13 | H3 | 1.1° | 0.0° |
| H4 | C15 | C16 | H12 | 0.3° | 0.0° |
| H5 | C17 | C16 | H12 | 0.8° | 0.1° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
