HBY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.67Å | |
| C1 | C13 | sing | 1.53Å | 1.60Å | |
| C1 | N1 | sing | 1.47Å | 1.58Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | N2 | sing | 1.35Å | 1.45Å | |
| C2 | S1 | doub | 1.71Å | 1.82Å | |
| C3 | C4 | doub | 1.40Å | 1.54Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.45Å | Aromatic |
| C3 | N2 | sing | 1.40Å | 1.46Å | |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.45Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.39Å | 1.55Å | Aromatic |
| C6 | O3 | sing | 1.36Å | 1.55Å | |
| C7 | C8 | doub | 1.38Å | 1.51Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | N1 | sing | 1.35Å | 1.57Å | |
| C9 | O1 | doub | 1.21Å | 1.31Å | |
| C9 | O2 | sing | 1.35Å | 1.43Å | |
| C10 | C12 | sing | 1.53Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.57Å | |
| C10 | O2 | sing | 1.45Å | 1.58Å | |
| C10 | H10 | sing | 1.09Å | 1.11Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C12 | H123 | sing | 1.09Å | 1.11Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H113 | sing | 1.09Å | 1.12Å | |
| C13 | S2 | sing | 1.81Å | 1.89Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | S2 | sing | 1.81Å | 1.85Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å | |
| C15 | O3 | sing | 1.43Å | 1.51Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.12Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C13 | 113.6° | 109.6° |
| C2 | C1 | N1 | 115.3° | 109.0° |
| C2 | C1 | H1 | 102.7° | 109.5° |
| C1 | C2 | N2 | 118.1° | 120.8° |
| C1 | C2 | S1 | 116.8° | 119.6° |
| C13 | C1 | N1 | 111.4° | 109.6° |
| C13 | C1 | H1 | 107.4° | 109.6° |
| C1 | C13 | S2 | 109.9° | 109.5° |
| C1 | C13 | H131 | 112.0° | 109.5° |
| C1 | C13 | H132 | 112.0° | 109.5° |
| N1 | C1 | H1 | 105.4° | 109.5° |
| C1 | N1 | C4 | 114.3° | 117.9° |
| C1 | N1 | C9 | 116.8° | 121.0° |
| N2 | C2 | S1 | 124.6° | 119.6° |
| C2 | N2 | C3 | 120.5° | 120.8° |
| C2 | N2 | HN2 | 119.3° | 119.6° |
| C4 | C3 | C8 | 118.4° | 119.8° |
| C4 | C3 | N2 | 120.3° | 119.5° |
| C3 | C4 | C5 | 121.1° | 120.2° |
| C3 | C4 | N1 | 120.3° | 118.8° |
| C8 | C3 | N2 | 121.3° | 120.7° |
| C3 | C8 | C7 | 118.5° | 119.9° |
| C3 | C8 | H8 | 118.9° | 120.0° |
| C3 | N2 | HN2 | 120.2° | 119.7° |
| C5 | C4 | N1 | 118.5° | 121.0° |
| C4 | C5 | C6 | 121.4° | 119.7° |
| C4 | C5 | H5 | 119.9° | 120.2° |
| C4 | N1 | C9 | 126.5° | 121.1° |
| C6 | C5 | H5 | 118.8° | 120.1° |
| C5 | C6 | C7 | 119.2° | 120.0° |
| C5 | C6 | O3 | 116.7° | 120.0° |
| C7 | C6 | O3 | 124.1° | 120.0° |
| C6 | C7 | C8 | 119.3° | 120.3° |
| C6 | C7 | H7 | 121.6° | 119.8° |
| C6 | O3 | C15 | 120.8° | 106.8° |
| C8 | C7 | H7 | 119.1° | 119.9° |
| C7 | C8 | H8 | 122.6° | 120.0° |
| N1 | C9 | O1 | 119.3° | 120.0° |
| N1 | C9 | O2 | 118.1° | 120.0° |
| O1 | C9 | O2 | 122.6° | 120.0° |
| C9 | O2 | C10 | 117.4° | 120.0° |
| C12 | C10 | C11 | 112.1° | 109.5° |
| C12 | C10 | O2 | 113.6° | 109.5° |
| C12 | C10 | H10 | 103.9° | 109.5° |
| C10 | C12 | H121 | 112.0° | 109.5° |
| C10 | C12 | H122 | 111.2° | 109.5° |
| C10 | C12 | H123 | 111.2° | 109.5° |
| C11 | C10 | O2 | 106.9° | 109.5° |
| C11 | C10 | H10 | 110.9° | 109.5° |
| C10 | C11 | H111 | 112.1° | 109.5° |
| C10 | C11 | H112 | 111.3° | 109.5° |
| C10 | C11 | H113 | 111.3° | 109.5° |
| O2 | C10 | H10 | 109.3° | 109.4° |
| H121 | C12 | H122 | 111.3° | 109.5° |
| H121 | C12 | H123 | 111.3° | 109.5° |
| H122 | C12 | H123 | 99.1° | 109.4° |
| H111 | C11 | H112 | 111.2° | 109.5° |
| H111 | C11 | H113 | 111.2° | 109.4° |
| H112 | C11 | H113 | 99.1° | 109.4° |
| S2 | C13 | H131 | 112.1° | 109.4° |
| S2 | C13 | H132 | 112.1° | 109.4° |
| C13 | S2 | C14 | 96.8° | 100.0° |
| H131 | C13 | H132 | 98.3° | 109.6° |
| S2 | C14 | H141 | 96.8° | 109.5° |
| S2 | C14 | H142 | 117.1° | 109.4° |
| S2 | C14 | H143 | 117.1° | 109.5° |
| H141 | C14 | H142 | 117.2° | 109.5° |
| H141 | C14 | H143 | 117.1° | 109.5° |
| H142 | C14 | H143 | 93.2° | 109.4° |
| O3 | C15 | H151 | 120.8° | 109.4° |
| O3 | C15 | H152 | 108.1° | 109.5° |
| O3 | C15 | H153 | 108.1° | 109.5° |
| H151 | C15 | H152 | 108.2° | 109.5° |
| H151 | C15 | H153 | 108.2° | 109.4° |
| H152 | C15 | H153 | 101.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C13 | N1 | 132.2° | 119.6° |
| C2 | C1 | C13 | H1 | 112.8° | 120.2° |
| C2 | C1 | N1 | H1 | 112.4° | 119.8° |
| C1 | C2 | N2 | S1 | 171.3° | 180.0° |
| C1 | C2 | N2 | C3 | 17.5° | 2.3° |
| C2 | C1 | N1 | C4 | 30.2° | 42.0° |
| C2 | C1 | N1 | C9 | 166.2° | 137.9° |
| C2 | C1 | C13 | S2 | 109.1° | 180.0° |
| C2 | C1 | C13 | H131 | 16.2° | 60.0° |
| C2 | C1 | C13 | H132 | 125.6° | 60.1° |
| C1 | C2 | N2 | HN2 | 162.5° | 177.5° |
| C13 | C1 | N1 | H1 | 116.1° | 120.3° |
| C13 | C1 | C2 | N2 | 126.3° | 90.9° |
| C13 | C1 | C2 | S1 | 61.8° | 89.1° |
| C13 | C1 | N1 | C4 | 101.2° | 77.9° |
| C13 | C1 | N1 | C9 | 62.4° | 102.2° |
| C1 | C13 | S2 | H131 | 125.3° | 120.0° |
| C1 | C13 | S2 | H132 | 125.2° | 120.0° |
| C1 | C13 | H131 | H132 | 117.9° | 120.1° |
| C1 | C13 | S2 | C14 | 163.1° | 180.0° |
| N1 | C1 | C2 | N2 | 4.1° | 29.0° |
| N1 | C1 | C2 | S1 | 167.9° | 151.0° |
| C1 | N1 | C4 | C3 | 36.9° | 29.4° |
| C1 | N1 | C4 | C5 | 146.8° | 150.9° |
| C1 | N1 | C4 | C9 | 161.6° | 179.9° |
| C1 | N1 | C9 | O1 | 18.7° | 0.1° |
| C1 | N1 | C9 | O2 | 162.1° | 180.0° |
| N1 | C1 | C13 | S2 | 23.1° | 60.4° |
| N1 | C1 | C13 | H131 | 148.4° | 59.5° |
| N1 | C1 | C13 | H132 | 102.2° | 179.7° |
| H1 | C1 | C2 | N2 | 118.1° | 148.9° |
| H1 | C1 | C2 | S1 | 53.9° | 31.1° |
| H1 | C1 | N1 | C4 | 142.7° | 161.8° |
| H1 | C1 | N1 | C9 | 53.8° | 18.1° |
| H1 | C1 | C13 | S2 | 138.0° | 59.8° |
| H1 | C1 | C13 | H131 | 96.6° | 179.8° |
| H1 | C1 | C13 | H132 | 12.8° | 60.1° |
| C2 | N2 | C3 | C4 | 13.1° | 14.2° |
| C2 | N2 | C3 | C8 | 166.5° | 166.1° |
| C2 | N2 | C3 | HN2 | 180.0° | 179.9° |
| S1 | C2 | N2 | C3 | 171.2° | 177.6° |
| S1 | C2 | N2 | HN2 | 8.8° | 2.5° |
| C4 | C3 | C8 | N2 | 179.6° | 179.7° |
| C3 | C4 | C5 | N1 | 176.3° | 179.8° |
| C3 | C4 | C5 | C6 | 1.1° | 0.7° |
| C3 | C4 | C5 | H5 | 178.9° | 179.6° |
| C4 | C3 | C8 | C7 | 15.5° | 0.1° |
| C4 | C3 | C8 | H8 | 164.5° | 179.9° |
| C3 | C4 | N1 | C9 | 161.5° | 150.6° |
| C4 | C3 | N2 | HN2 | 166.9° | 166.0° |
| C8 | C3 | C4 | C5 | 11.9° | 0.5° |
| C8 | C3 | C4 | N1 | 164.3° | 179.8° |
| C3 | C8 | C7 | C6 | 7.4° | 0.0° |
| C3 | C8 | C7 | H8 | 180.0° | 180.0° |
| C3 | C8 | C7 | H7 | 172.6° | 179.9° |
| C8 | C3 | N2 | HN2 | 13.5° | 13.8° |
| N2 | C3 | C4 | C5 | 167.7° | 179.2° |
| N2 | C3 | C4 | N1 | 16.1° | 0.5° |
| N2 | C3 | C8 | C7 | 164.1° | 179.6° |
| N2 | C3 | C8 | H8 | 15.9° | 0.4° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 9.5° | 0.6° |
| C4 | C5 | C6 | O3 | 169.6° | 179.7° |
| C5 | C4 | N1 | C9 | 14.8° | 29.2° |
| N1 | C4 | C5 | C6 | 177.4° | 179.5° |
| N1 | C4 | C5 | H5 | 2.6° | 0.2° |
| C4 | N1 | C9 | O1 | 179.9° | 180.0° |
| C4 | N1 | C9 | O2 | 0.8° | 0.1° |
| C5 | C6 | C7 | O3 | 179.1° | 179.7° |
| C5 | C6 | C7 | C8 | 5.4° | 0.2° |
| C5 | C6 | C7 | H7 | 174.6° | 179.8° |
| C5 | C6 | O3 | C15 | 161.0° | 179.7° |
| H5 | C5 | C6 | C7 | 170.5° | 179.7° |
| H5 | C5 | C6 | O3 | 10.3° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 172.6° | 180.0° |
| C7 | C6 | O3 | C15 | 20.0° | 0.0° |
| O3 | C6 | C7 | C8 | 173.7° | 179.9° |
| O3 | C6 | C7 | H7 | 6.3° | 0.1° |
| C6 | O3 | C15 | H151 | 180.0° | 180.0° |
| C6 | O3 | C15 | H152 | 54.7° | 60.0° |
| C6 | O3 | C15 | H153 | 54.7° | 60.0° |
| H7 | C7 | C8 | H8 | 7.4° | 0.1° |
| N1 | C9 | O1 | O2 | 179.2° | 179.9° |
| N1 | C9 | O2 | C10 | 130.5° | 180.0° |
| O1 | C9 | O2 | C10 | 48.8° | 0.0° |
| C9 | O2 | C10 | C12 | 107.7° | 150.0° |
| C9 | O2 | C10 | C11 | 16.5° | 90.0° |
| C9 | O2 | C10 | H10 | 136.7° | 30.0° |
| C12 | C10 | C11 | O2 | 125.2° | 120.0° |
| C12 | C10 | C11 | H10 | 115.7° | 120.0° |
| C12 | C10 | O2 | H10 | 115.6° | 120.0° |
| C10 | C12 | H121 | H122 | 125.2° | 120.1° |
| C10 | C12 | H121 | H123 | 125.2° | 120.0° |
| C10 | C12 | H122 | H123 | 117.1° | 120.0° |
| C12 | C10 | C11 | H111 | 180.0° | 60.0° |
| C12 | C10 | C11 | H112 | 54.7° | 180.0° |
| C12 | C10 | C11 | H113 | 54.8° | 60.0° |
| C11 | C10 | O2 | H10 | 120.2° | 120.0° |
| C11 | C10 | C12 | H121 | 180.0° | 60.0° |
| C11 | C10 | C12 | H122 | 54.7° | 179.9° |
| C11 | C10 | C12 | H123 | 54.7° | 60.0° |
| C10 | C11 | H111 | H112 | 125.3° | 120.0° |
| C10 | C11 | H111 | H113 | 125.3° | 120.0° |
| C10 | C11 | H112 | H113 | 117.2° | 120.0° |
| O2 | C10 | C12 | H121 | 58.6° | 180.0° |
| O2 | C10 | C12 | H122 | 66.6° | 59.9° |
| O2 | C10 | C12 | H123 | 176.1° | 60.0° |
| O2 | C10 | C11 | H111 | 54.8° | 60.0° |
| O2 | C10 | C11 | H112 | 179.9° | 60.0° |
| O2 | C10 | C11 | H113 | 70.4° | 180.0° |
| H10 | C10 | C12 | H121 | 60.1° | 60.0° |
| H10 | C10 | C12 | H122 | 174.6° | 60.0° |
| H10 | C10 | C12 | H123 | 65.2° | 180.0° |
| H10 | C10 | C11 | H111 | 64.4° | 180.0° |
| H10 | C10 | C11 | H112 | 60.9° | 60.0° |
| H10 | C10 | C11 | H113 | 170.5° | 60.0° |
| H121 | C12 | H122 | H123 | 117.2° | 120.0° |
| H111 | C11 | H112 | H113 | 117.0° | 120.0° |
| S2 | C13 | H131 | H132 | 118.0° | 120.0° |
| C13 | S2 | C14 | H141 | 180.0° | 180.0° |
| C13 | S2 | C14 | H142 | 54.7° | 60.0° |
| C13 | S2 | C14 | H143 | 54.7° | 60.0° |
| H131 | C13 | S2 | C14 | 37.9° | 60.0° |
| H132 | C13 | S2 | C14 | 71.6° | 60.0° |
| S2 | C14 | H141 | H142 | 125.3° | 120.0° |
| S2 | C14 | H141 | H143 | 125.3° | 120.0° |
| S2 | C14 | H142 | H143 | 122.8° | 119.9° |
| H141 | C14 | H142 | H143 | 122.8° | 120.0° |
| O3 | C15 | H151 | H152 | 125.2° | 120.0° |
| O3 | C15 | H151 | H153 | 125.3° | 120.0° |
| O3 | C15 | H152 | H153 | 113.7° | 120.0° |
| H151 | C15 | H152 | H153 | 113.9° | 120.0° |
