H29
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.33Å | 1.40Å | Aromatic |
| C11 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C10 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| S | C7 | sing | 1.76Å | 1.72Å | Aromatic |
| C5 | N1 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | doub | 1.35Å | 1.46Å | Aromatic |
| C8 | C9 | sing | 1.52Å | 1.50Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C9 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C3 | sing | 1.39Å | 1.40Å | |
| N | C3 | doub | 1.32Å | 1.35Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | N2 | sing | 1.40Å | 1.36Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | S | 109.0° | 109.6° |
| C11 | C10 | C8 | 115.5° | 115.6° |
| C10 | C11 | H9 | 125.5° | 125.2° |
| C11 | C10 | H11 | 122.3° | 122.2° |
| C11 | S | C7 | 94.9° | 91.0° |
| S | C11 | H9 | 125.5° | 125.2° |
| C10 | C8 | C7 | 111.7° | 113.7° |
| C10 | C8 | C9 | 129.0° | 124.3° |
| C8 | C10 | H11 | 122.2° | 122.2° |
| S | C7 | C8 | 109.0° | 110.0° |
| S | C7 | C6 | 122.6° | 126.0° |
| N1 | C5 | C6 | 114.3° | 109.1° |
| C5 | N1 | C9 | 126.0° | 111.3° |
| C5 | N1 | C3 | 117.5° | 111.0° |
| N1 | C5 | H3 | 108.2° | 109.5° |
| N1 | C5 | H4 | 108.2° | 109.5° |
| C5 | C6 | C7 | 106.6° | 108.1° |
| C6 | C5 | H3 | 108.2° | 109.6° |
| C6 | C5 | H4 | 108.2° | 109.6° |
| C5 | C6 | H5 | 110.2° | 109.7° |
| C5 | C6 | H6 | 110.2° | 109.8° |
| C7 | C8 | C9 | 119.3° | 122.0° |
| C8 | C7 | C6 | 128.4° | 124.0° |
| C8 | C9 | N1 | 110.9° | 108.6° |
| C8 | C9 | H7 | 109.1° | 109.6° |
| C8 | C9 | H8 | 109.1° | 109.7° |
| C7 | C6 | H5 | 110.2° | 109.7° |
| C7 | C6 | H6 | 110.2° | 109.7° |
| C9 | N1 | C3 | 116.4° | 111.0° |
| N1 | C9 | H7 | 109.1° | 109.6° |
| N1 | C9 | H8 | 109.1° | 109.6° |
| N1 | C3 | N | 118.9° | 119.6° |
| N1 | C3 | C4 | 120.7° | 119.6° |
| C3 | N | C2 | 121.3° | 121.7° |
| N | C3 | C4 | 120.3° | 120.8° |
| N | C2 | C1 | 120.4° | 120.8° |
| N | C2 | H1 | 119.8° | 119.6° |
| C3 | C4 | C | 119.3° | 119.1° |
| C3 | C4 | H2 | 120.4° | 120.4° |
| C2 | C1 | C | 119.6° | 119.2° |
| C2 | C1 | N2 | 120.1° | 120.4° |
| C1 | C2 | H1 | 119.8° | 119.6° |
| C4 | C | C1 | 119.1° | 118.4° |
| C | C4 | H2 | 120.4° | 120.4° |
| C4 | C | H10 | 120.5° | 120.7° |
| C | C1 | N2 | 120.3° | 120.4° |
| C1 | C | H10 | 120.4° | 120.8° |
| C1 | N2 | H12 | 109.5° | 120.0° |
| C1 | N2 | H13 | 109.5° | 120.0° |
| H3 | C5 | H4 | 109.5° | 109.6° |
| H5 | C6 | H6 | 109.5° | 109.7° |
| H7 | C9 | H8 | 109.5° | 109.6° |
| H12 | N2 | H13 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | S | H9 | 180.0° | 180.0° |
| C11 | C10 | C8 | H11 | 180.0° | 180.0° |
| C10 | C11 | S | C7 | 0.2° | 0.0° |
| C11 | C10 | C8 | C7 | 0.0° | 0.0° |
| C11 | C10 | C8 | C9 | 180.0° | 179.9° |
| S | C11 | C10 | C8 | 0.1° | 0.0° |
| C11 | S | C7 | C8 | 0.1° | 0.0° |
| C11 | S | C7 | C6 | 179.9° | 179.9° |
| S | C11 | C10 | H11 | 179.9° | 180.0° |
| C10 | C8 | C7 | S | 0.1° | 0.0° |
| C10 | C8 | C7 | C9 | 180.0° | 179.9° |
| C10 | C8 | C7 | C6 | 179.8° | 179.9° |
| C10 | C8 | C9 | N1 | 175.6° | 162.6° |
| C10 | C8 | C9 | H7 | 64.2° | 42.8° |
| C10 | C8 | C9 | H8 | 55.4° | 77.6° |
| C8 | C10 | C11 | H9 | 179.9° | 180.0° |
| S | C7 | C6 | C5 | 157.4° | 164.5° |
| S | C7 | C8 | C6 | 179.7° | 180.0° |
| S | C7 | C8 | C9 | 179.9° | 179.9° |
| S | C7 | C6 | H5 | 83.1° | 75.9° |
| S | C7 | C6 | H6 | 37.8° | 44.8° |
| C7 | S | C11 | H9 | 179.8° | 180.0° |
| N1 | C5 | C6 | H3 | 120.7° | 119.8° |
| N1 | C5 | C6 | H4 | 120.7° | 119.9° |
| C5 | N1 | C9 | C8 | 18.0° | 52.7° |
| N1 | C5 | C6 | C7 | 40.3° | 48.8° |
| C5 | N1 | C9 | C3 | 175.5° | 124.2° |
| C5 | N1 | C3 | N | 145.2° | 0.0° |
| C5 | N1 | C3 | C4 | 34.6° | 179.7° |
| N1 | C5 | H3 | H4 | 117.8° | 120.1° |
| N1 | C5 | C6 | H5 | 79.2° | 70.8° |
| N1 | C5 | C6 | H6 | 159.9° | 168.5° |
| C5 | N1 | C9 | H7 | 138.2° | 172.4° |
| C5 | N1 | C9 | H8 | 102.2° | 67.3° |
| C5 | C6 | C7 | C8 | 22.9° | 15.5° |
| C5 | C6 | C7 | H5 | 119.5° | 119.6° |
| C5 | C6 | C7 | H6 | 119.6° | 119.7° |
| C6 | C5 | N1 | C9 | 43.6° | 71.9° |
| C6 | C5 | N1 | C3 | 140.9° | 164.0° |
| C6 | C5 | H3 | H4 | 117.8° | 120.3° |
| C5 | C6 | H5 | H6 | 121.3° | 120.7° |
| C7 | C8 | C9 | N1 | 4.4° | 17.3° |
| C8 | C7 | C6 | H5 | 96.6° | 104.2° |
| C8 | C7 | C6 | H6 | 142.5° | 135.2° |
| C7 | C8 | C9 | H7 | 115.8° | 137.1° |
| C7 | C8 | C9 | H8 | 124.6° | 102.5° |
| C7 | C8 | C10 | H11 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.2° | 0.1° |
| C8 | C9 | N1 | H7 | 120.2° | 119.7° |
| C8 | C9 | N1 | H8 | 120.2° | 119.9° |
| C8 | C9 | N1 | C3 | 166.5° | 176.9° |
| C8 | C9 | H7 | H8 | 119.3° | 120.5° |
| C9 | C8 | C10 | H11 | 0.0° | 0.1° |
| C7 | C6 | C5 | H3 | 161.1° | 71.0° |
| C7 | C6 | C5 | H4 | 80.4° | 168.7° |
| C7 | C6 | H5 | H6 | 121.3° | 120.7° |
| C9 | N1 | C3 | N | 30.7° | 124.4° |
| C9 | N1 | C3 | C4 | 149.5° | 56.0° |
| C9 | N1 | C5 | H3 | 164.4° | 48.0° |
| C9 | N1 | C5 | H4 | 77.1° | 168.2° |
| N1 | C9 | H7 | H8 | 119.3° | 120.4° |
| N1 | C3 | N | C4 | 179.8° | 179.6° |
| N1 | C3 | N | C2 | 179.6° | 180.0° |
| N1 | C3 | C4 | C | 179.7° | 179.8° |
| N1 | C3 | C4 | H2 | 0.3° | 0.3° |
| C3 | N1 | C5 | H3 | 20.2° | 76.1° |
| C3 | N1 | C5 | H4 | 98.4° | 44.0° |
| C3 | N1 | C9 | H7 | 46.2° | 63.4° |
| C3 | N1 | C9 | H8 | 73.3° | 56.9° |
| C3 | N | C2 | C1 | 0.2° | 0.1° |
| N | C3 | C4 | C | 0.0° | 0.6° |
| C3 | N | C2 | H1 | 179.8° | 180.0° |
| N | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | N | C3 | C4 | 0.1° | 0.3° |
| N | C2 | C1 | H1 | 180.0° | 180.0° |
| N | C2 | C1 | C | 0.1° | 0.0° |
| N | C2 | C1 | N2 | 179.9° | 179.8° |
| C3 | C4 | C | H2 | 180.0° | 179.4° |
| C3 | C4 | C | C1 | 0.0° | 0.5° |
| C3 | C4 | C | H10 | 180.0° | 179.5° |
| C2 | C1 | C | C4 | 0.0° | 0.3° |
| C2 | C1 | C | N2 | 180.0° | 179.7° |
| C2 | C1 | C | H10 | 180.0° | 179.7° |
| C2 | C1 | N2 | H12 | 180.0° | 179.7° |
| C2 | C1 | N2 | H13 | 60.0° | 0.3° |
| C4 | C | C1 | H10 | 180.0° | 180.0° |
| C4 | C | C1 | N2 | 180.0° | 180.0° |
| C | C1 | C2 | H1 | 179.8° | 180.0° |
| C1 | C | C4 | H2 | 180.0° | 180.0° |
| C | C1 | N2 | H12 | 0.0° | 0.0° |
| C | C1 | N2 | H13 | 120.0° | 180.0° |
| N2 | C1 | C2 | H1 | 0.1° | 0.3° |
| N2 | C1 | C | H10 | 0.0° | 0.0° |
| C1 | N2 | H12 | H13 | 120.0° | 180.0° |
| H2 | C4 | C | H10 | 0.0° | 0.0° |
| H3 | C5 | C6 | H5 | 41.5° | 169.3° |
| H3 | C5 | C6 | H6 | 79.4° | 48.7° |
| H4 | C5 | C6 | H5 | 160.1° | 49.1° |
| H4 | C5 | C6 | H6 | 39.2° | 71.6° |
| H9 | C11 | C10 | H11 | 0.1° | 0.0° |
