HCQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C14 | sing | 1.47Å | 1.41Å | |
| C14 | C01 | sing | 1.51Å | 1.51Å | |
| C01 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C01 | C02 | sing | 1.36Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | C03 | doub | 1.41Å | 1.43Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.45Å | Aromatic |
| C03 | C11 | sing | 1.40Å | 1.47Å | Aromatic |
| C03 | C04 | sing | 1.45Å | 1.53Å | Aromatic |
| C11 | S10 | sing | 1.76Å | 1.65Å | Aromatic |
| C04 | C05 | doub | 1.32Å | 1.54Å | Aromatic |
| C05 | S10 | sing | 1.75Å | 1.71Å | Aromatic |
| C05 | B06 | sing | 1.56Å | 1.60Å | |
| O07 | B06 | sing | 1.37Å | 1.50Å | |
| B06 | O09 | sing | 1.37Å | 1.45Å | |
| B06 | O08 | sing | 1.37Å | 1.48Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C02 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| O07 | H7 | sing | 0.97Å | 0.95Å | |
| O08 | H8 | sing | 0.97Å | 0.95Å | |
| O09 | H9 | sing | 0.97Å | 0.95Å | |
| N15 | H10 | sing | 1.01Å | 1.00Å | |
| N15 | H11 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | C14 | C01 | 116.2° | 109.4° |
| N15 | C14 | H1 | 107.8° | 109.5° |
| N15 | C14 | H2 | 107.8° | 109.4° |
| C14 | N15 | H10 | 109.5° | 111.0° |
| C14 | N15 | H11 | 109.5° | 111.0° |
| C14 | C01 | C13 | 121.5° | 119.7° |
| C14 | C01 | C02 | 114.4° | 119.7° |
| C01 | C14 | H1 | 107.8° | 109.5° |
| C01 | C14 | H2 | 107.8° | 109.5° |
| C13 | C01 | C02 | 124.1° | 120.6° |
| C01 | C13 | C12 | 118.7° | 120.2° |
| C01 | C13 | H3 | 120.7° | 119.9° |
| C01 | C02 | C03 | 116.7° | 120.4° |
| C01 | C02 | H5 | 121.6° | 119.8° |
| C13 | C12 | C11 | 122.0° | 120.2° |
| C12 | C13 | H3 | 120.6° | 120.0° |
| C13 | C12 | H4 | 119.0° | 119.9° |
| C02 | C03 | C11 | 123.8° | 118.8° |
| C02 | C03 | C04 | 122.8° | 129.4° |
| C03 | C02 | H5 | 121.6° | 119.7° |
| C12 | C11 | C03 | 114.7° | 119.7° |
| C12 | C11 | S10 | 130.6° | 130.6° |
| C11 | C12 | H4 | 119.0° | 119.9° |
| C11 | C03 | C04 | 113.4° | 111.8° |
| C03 | C11 | S10 | 114.7° | 109.7° |
| C03 | C04 | C05 | 102.3° | 114.9° |
| C03 | C04 | H6 | 128.9° | 122.5° |
| C11 | S10 | C05 | 93.0° | 92.2° |
| C04 | C05 | S10 | 116.3° | 111.4° |
| C04 | C05 | B06 | 124.9° | 124.3° |
| C05 | C04 | H6 | 128.8° | 122.5° |
| S10 | C05 | B06 | 118.6° | 124.3° |
| C05 | B06 | O07 | 112.1° | 109.5° |
| C05 | B06 | O09 | 114.2° | 109.5° |
| C05 | B06 | O08 | 110.3° | 109.5° |
| O07 | B06 | O09 | 105.0° | 109.5° |
| O07 | B06 | O08 | 106.9° | 109.5° |
| B06 | O07 | H7 | 109.5° | 114.0° |
| O09 | B06 | O08 | 107.8° | 109.5° |
| B06 | O09 | H9 | 109.5° | 114.0° |
| B06 | O08 | H8 | 109.5° | 114.0° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H10 | N15 | H11 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C14 | C01 | H1 | 121.0° | 120.0° |
| N15 | C14 | C01 | H2 | 120.9° | 119.9° |
| N15 | C14 | C01 | C13 | 45.1° | 90.0° |
| N15 | C14 | C01 | C02 | 135.2° | 90.1° |
| N15 | C14 | H1 | H2 | 117.0° | 120.0° |
| C14 | N15 | H10 | H11 | 120.0° | 124.0° |
| C14 | C01 | C13 | C02 | 179.6° | 179.9° |
| C14 | C01 | C13 | C12 | 178.2° | 180.0° |
| C14 | C01 | C02 | C03 | 177.7° | 179.5° |
| C01 | C14 | H1 | H2 | 116.9° | 120.0° |
| C14 | C01 | C13 | H3 | 1.8° | 0.2° |
| C14 | C01 | C02 | H5 | 2.3° | 0.1° |
| C01 | C14 | N15 | H10 | 180.0° | 180.0° |
| C01 | C14 | N15 | H11 | 60.0° | 56.0° |
| C01 | C13 | C12 | H3 | 180.0° | 179.8° |
| C13 | C01 | C02 | C03 | 1.9° | 0.7° |
| C01 | C13 | C12 | C11 | 0.8° | 0.2° |
| C13 | C01 | C14 | H1 | 75.8° | 150.0° |
| C13 | C01 | C14 | H2 | 166.1° | 29.9° |
| C01 | C13 | C12 | H4 | 179.2° | 179.7° |
| C13 | C01 | C02 | H5 | 178.1° | 179.9° |
| C02 | C01 | C13 | C12 | 1.4° | 0.1° |
| C01 | C02 | C03 | H5 | 180.0° | 179.4° |
| C01 | C02 | C03 | C11 | 0.3° | 0.9° |
| C01 | C02 | C03 | C04 | 177.3° | 179.9° |
| C02 | C01 | C14 | H1 | 103.8° | 29.9° |
| C02 | C01 | C14 | H2 | 14.3° | 150.0° |
| C02 | C01 | C13 | H3 | 178.6° | 179.7° |
| C13 | C12 | C11 | H4 | 180.0° | 179.9° |
| C13 | C12 | C11 | C03 | 2.1° | 0.0° |
| C13 | C12 | C11 | S10 | 178.5° | 180.0° |
| C02 | C03 | C11 | C12 | 1.6° | 0.6° |
| C02 | C03 | C11 | C04 | 177.2° | 179.3° |
| C02 | C03 | C11 | S10 | 178.6° | 179.4° |
| C02 | C03 | C04 | C05 | 178.6° | 180.0° |
| C02 | C03 | C04 | H6 | 1.4° | 0.0° |
| C12 | C11 | C03 | S10 | 177.0° | 180.0° |
| C12 | C11 | C03 | C04 | 175.7° | 179.9° |
| C12 | C11 | S10 | C05 | 178.3° | 179.7° |
| C11 | C12 | C13 | H3 | 179.2° | 180.0° |
| C11 | C03 | C04 | C05 | 4.2° | 0.7° |
| C03 | C11 | S10 | C05 | 1.8° | 0.3° |
| C03 | C11 | C12 | H4 | 177.9° | 180.0° |
| C11 | C03 | C02 | H5 | 179.6° | 179.7° |
| C11 | C03 | C04 | H6 | 175.8° | 179.2° |
| C04 | C03 | C11 | S10 | 1.4° | 0.1° |
| C03 | C04 | C05 | H6 | 180.0° | 180.0° |
| C03 | C04 | C05 | S10 | 5.7° | 1.0° |
| C03 | C04 | C05 | B06 | 168.3° | 180.0° |
| C04 | C03 | C02 | H5 | 2.7° | 0.6° |
| C11 | S10 | C05 | C04 | 4.7° | 0.8° |
| C11 | S10 | C05 | B06 | 169.7° | 179.8° |
| S10 | C11 | C12 | H4 | 1.5° | 0.0° |
| C04 | C05 | S10 | B06 | 174.4° | 179.0° |
| C04 | C05 | B06 | O07 | 82.7° | 150.0° |
| C04 | C05 | B06 | O09 | 36.6° | 90.0° |
| C04 | C05 | B06 | O08 | 158.2° | 30.0° |
| S10 | C05 | B06 | O07 | 91.1° | 28.9° |
| S10 | C05 | B06 | O09 | 149.6° | 91.1° |
| S10 | C05 | B06 | O08 | 27.9° | 148.9° |
| S10 | C05 | C04 | H6 | 174.3° | 179.0° |
| C05 | B06 | O07 | O09 | 124.6° | 120.0° |
| C05 | B06 | O07 | O08 | 121.0° | 120.0° |
| C05 | B06 | O09 | O08 | 123.0° | 120.0° |
| B06 | C05 | C04 | H6 | 11.7° | 0.1° |
| C05 | B06 | O07 | H7 | 180.0° | 180.0° |
| C05 | B06 | O08 | H8 | 180.0° | 60.0° |
| C05 | B06 | O09 | H9 | 180.0° | 60.0° |
| O07 | B06 | O09 | O08 | 113.7° | 120.0° |
| O07 | B06 | O08 | H8 | 57.8° | 60.0° |
| O07 | B06 | O09 | H9 | 56.8° | 60.0° |
| O09 | B06 | O07 | H7 | 55.4° | 60.0° |
| O09 | B06 | O08 | H8 | 54.6° | 180.0° |
| O08 | B06 | O07 | H7 | 59.0° | 60.0° |
| O08 | B06 | O09 | H9 | 57.0° | 180.0° |
| H1 | C14 | N15 | H10 | 59.0° | 60.0° |
| H1 | C14 | N15 | H11 | 61.0° | 176.0° |
| H2 | C14 | N15 | H10 | 59.1° | 60.1° |
| H2 | C14 | N15 | H11 | 179.1° | 64.0° |
| H3 | C13 | C12 | H4 | 0.8° | 0.1° |
