HD5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | B06 | sing | 1.42Å | 1.66Å | |
| C13 | C12 | doub | 1.37Å | 1.51Å | Aromatic |
| C13 | C01 | sing | 1.39Å | 1.51Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.54Å | Aromatic |
| C14 | C01 | sing | 1.51Å | 1.53Å | |
| C14 | N15 | sing | 1.47Å | 1.43Å | |
| C01 | C02 | doub | 1.36Å | 1.49Å | Aromatic |
| C11 | S10 | sing | 1.76Å | 1.56Å | Aromatic |
| C11 | C03 | doub | 1.40Å | 1.45Å | Aromatic |
| S10 | C05 | sing | 1.75Å | 1.57Å | Aromatic |
| C02 | C03 | sing | 1.42Å | 1.53Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.59Å | Aromatic |
| C05 | C04 | doub | 1.34Å | 1.46Å | Aromatic |
| C05 | B06 | sing | 1.57Å | 1.67Å | |
| B06 | O07 | sing | 1.42Å | 1.67Å | |
| 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 | |
| O09 | H8 | sing | 0.97Å | 0.95Å | |
| N15 | H9 | sing | 1.01Å | 1.00Å | |
| N15 | H10 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | B06 | C05 | 99.7° | 120.0° |
| O09 | B06 | O07 | 98.8° | 120.0° |
| B06 | O09 | H8 | 109.5° | 113.9° |
| C12 | C13 | C01 | 120.5° | 120.2° |
| C13 | C12 | C11 | 119.4° | 120.2° |
| C12 | C13 | H3 | 119.7° | 119.9° |
| C13 | C12 | H4 | 120.3° | 119.9° |
| C13 | C01 | C14 | 122.6° | 119.6° |
| C13 | C01 | C02 | 119.6° | 120.7° |
| C01 | C13 | H3 | 119.7° | 119.9° |
| C12 | C11 | S10 | 132.3° | 130.6° |
| C12 | C11 | C03 | 119.1° | 119.8° |
| C11 | C12 | H4 | 120.3° | 119.9° |
| C01 | C14 | N15 | 109.1° | 109.4° |
| C14 | C01 | C02 | 117.8° | 119.7° |
| C01 | C14 | H1 | 109.6° | 109.4° |
| C01 | C14 | H2 | 109.5° | 109.5° |
| N15 | C14 | H1 | 109.6° | 109.5° |
| N15 | C14 | H2 | 109.6° | 109.5° |
| C14 | N15 | H9 | 109.5° | 111.0° |
| C14 | N15 | H10 | 109.5° | 111.0° |
| C01 | C02 | C03 | 119.5° | 120.5° |
| C01 | C02 | H5 | 120.2° | 119.7° |
| S10 | C11 | C03 | 108.7° | 109.5° |
| C11 | S10 | C05 | 104.9° | 91.6° |
| C11 | C03 | C02 | 121.9° | 118.6° |
| C11 | C03 | C04 | 109.8° | 112.5° |
| S10 | C05 | C04 | 110.6° | 110.7° |
| S10 | C05 | B06 | 127.6° | 124.7° |
| C02 | C03 | C04 | 128.4° | 128.9° |
| C03 | C02 | H5 | 120.3° | 119.7° |
| C03 | C04 | C05 | 106.1° | 115.6° |
| C03 | C04 | H6 | 127.0° | 122.2° |
| C04 | C05 | B06 | 121.8° | 124.7° |
| C05 | C04 | H6 | 126.9° | 122.2° |
| C05 | B06 | O07 | 104.2° | 120.0° |
| B06 | O07 | H7 | 109.5° | 114.0° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H9 | N15 | H10 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | B06 | C05 | S10 | 75.6° | 0.0° |
| O09 | B06 | C05 | C04 | 102.6° | 180.0° |
| O09 | B06 | C05 | O07 | 101.8° | 180.0° |
| O09 | B06 | O07 | H7 | 180.0° | 0.0° |
| C12 | C13 | C01 | H3 | 180.0° | 179.8° |
| C13 | C12 | C11 | H4 | 180.0° | 180.0° |
| C12 | C13 | C01 | C14 | 179.9° | 180.0° |
| C12 | C13 | C01 | C02 | 1.5° | 0.1° |
| C13 | C12 | C11 | S10 | 179.5° | 180.0° |
| C13 | C12 | C11 | C03 | 0.6° | 0.0° |
| C01 | C13 | C12 | C11 | 1.6° | 0.0° |
| C13 | C01 | C14 | C02 | 178.7° | 179.9° |
| C13 | C01 | C14 | N15 | 164.0° | 90.0° |
| C13 | C01 | C02 | C03 | 0.5° | 0.1° |
| C13 | C01 | C14 | H1 | 44.0° | 150.0° |
| C13 | C01 | C14 | H2 | 76.1° | 30.0° |
| C01 | C13 | C12 | H4 | 178.4° | 179.9° |
| C13 | C01 | C02 | H5 | 179.5° | 180.0° |
| C12 | C11 | S10 | C03 | 179.0° | 180.0° |
| C12 | C11 | S10 | C05 | 179.8° | 179.9° |
| C12 | C11 | C03 | C02 | 0.3° | 0.0° |
| C12 | C11 | C03 | C04 | 179.9° | 179.9° |
| C11 | C12 | C13 | H3 | 178.4° | 179.8° |
| C01 | C14 | N15 | H1 | 120.0° | 120.0° |
| C01 | C14 | N15 | H2 | 119.9° | 120.0° |
| C14 | C01 | C02 | C03 | 179.2° | 180.0° |
| C01 | C14 | H1 | H2 | 120.1° | 120.0° |
| C14 | C01 | C13 | H3 | 0.1° | 0.2° |
| C14 | C01 | C02 | H5 | 0.8° | 0.1° |
| C01 | C14 | N15 | H9 | 180.0° | 180.0° |
| C01 | C14 | N15 | H10 | 60.0° | 56.1° |
| N15 | C14 | C01 | C02 | 14.7° | 90.1° |
| N15 | C14 | H1 | H2 | 120.2° | 120.0° |
| C14 | N15 | H9 | H10 | 120.0° | 123.9° |
| C01 | C02 | C03 | C11 | 0.4° | 0.1° |
| C01 | C02 | C03 | H5 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 179.9° | 180.0° |
| C02 | C01 | C14 | H1 | 134.6° | 29.9° |
| C02 | C01 | C14 | H2 | 105.3° | 149.9° |
| C02 | C01 | C13 | H3 | 178.5° | 179.7° |
| S10 | C11 | C03 | C02 | 178.8° | 179.9° |
| S10 | C11 | C03 | C04 | 0.8° | 0.0° |
| C11 | S10 | C05 | C04 | 0.5° | 0.0° |
| C11 | S10 | C05 | B06 | 177.8° | 180.0° |
| S10 | C11 | C12 | H4 | 0.5° | 0.1° |
| C03 | C11 | S10 | C05 | 0.8° | 0.0° |
| C11 | C03 | C02 | C04 | 179.5° | 179.9° |
| C11 | C03 | C04 | C05 | 0.5° | 0.0° |
| C03 | C11 | C12 | H4 | 179.4° | 180.0° |
| C11 | C03 | C02 | H5 | 179.6° | 180.0° |
| C11 | C03 | C04 | H6 | 179.5° | 180.0° |
| S10 | C05 | C04 | C03 | 0.0° | 0.0° |
| S10 | C05 | C04 | B06 | 178.4° | 180.0° |
| S10 | C05 | B06 | O07 | 177.3° | 180.0° |
| S10 | C05 | C04 | H6 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 179.1° | 179.9° |
| C02 | C03 | C04 | H6 | 0.9° | 0.0° |
| C03 | C04 | C05 | H6 | 180.0° | 180.0° |
| C03 | C04 | C05 | B06 | 178.4° | 180.0° |
| C04 | C03 | C02 | H5 | 0.1° | 0.1° |
| C04 | C05 | B06 | O07 | 0.8° | 0.0° |
| B06 | C05 | C04 | H6 | 1.6° | 0.1° |
| C05 | B06 | O07 | H7 | 77.5° | 180.0° |
| C05 | B06 | O09 | H8 | 180.0° | 180.0° |
| O07 | B06 | O09 | H8 | 73.9° | 0.0° |
| H1 | C14 | N15 | H9 | 60.0° | 60.0° |
| H1 | C14 | N15 | H10 | 179.9° | 176.0° |
| H2 | C14 | N15 | H9 | 60.1° | 60.0° |
| H2 | C14 | N15 | H10 | 59.9° | 63.9° |
| H3 | C13 | C12 | H4 | 1.6° | 0.2° |
