H4H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C18 | sing | 1.57Å | 1.57Å | |
| C22 | C21 | sing | 1.57Å | 1.57Å | |
| C17 | C18 | sing | 1.56Å | 1.55Å | |
| C17 | C16 | sing | 1.55Å | 1.54Å | |
| C18 | C19 | sing | 1.56Å | 1.56Å | |
| C16 | C21 | sing | 1.56Å | 1.56Å | |
| C16 | C2 | sing | 1.51Å | 1.54Å | |
| C21 | C20 | sing | 1.56Å | 1.55Å | |
| O1 | C2 | doub | 1.21Å | 1.19Å | |
| C19 | C20 | sing | 1.55Å | 1.55Å | |
| C2 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | S4 | sing | 1.66Å | 1.64Å | |
| O5 | S4 | doub | 1.42Å | 1.42Å | |
| S4 | C7 | sing | 1.76Å | 1.75Å | |
| S4 | O6 | doub | 1.42Å | 1.42Å | |
| C15 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| CL1 | C13 | sing | 1.74Å | 1.72Å | |
| C13 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | N12 | trip | 1.14Å | 1.14Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C22 | C21 | 96.5° | 96.1° |
| C22 | C18 | C17 | 100.0° | 100.6° |
| C22 | C18 | C19 | 99.5° | 100.7° |
| C22 | C18 | H6 | 115.6° | 116.8° |
| C18 | C22 | H14 | 112.6° | 112.0° |
| C18 | C22 | H15 | 112.6° | 112.0° |
| C22 | C21 | C16 | 98.8° | 100.7° |
| C22 | C21 | C20 | 95.9° | 100.7° |
| C22 | C21 | H9 | 115.5° | 116.8° |
| C21 | C22 | H14 | 112.6° | 112.1° |
| C21 | C22 | H15 | 112.6° | 112.0° |
| C18 | C17 | C16 | 104.1° | 104.7° |
| C17 | C18 | C19 | 107.5° | 104.5° |
| C18 | C17 | H4 | 110.8° | 110.4° |
| C18 | C17 | H5 | 110.8° | 110.4° |
| C17 | C18 | H6 | 116.1° | 115.9° |
| C17 | C16 | C21 | 105.8° | 104.6° |
| C17 | C16 | C2 | 113.3° | 110.4° |
| C17 | C16 | H3 | 106.9° | 110.5° |
| C16 | C17 | H4 | 110.8° | 110.4° |
| C16 | C17 | H5 | 110.8° | 110.4° |
| C18 | C19 | C20 | 103.9° | 104.6° |
| C19 | C18 | H6 | 115.9° | 115.9° |
| C18 | C19 | H7 | 110.9° | 110.4° |
| C18 | C19 | H8 | 110.8° | 110.4° |
| C21 | C16 | C2 | 116.6° | 110.4° |
| C16 | C21 | C20 | 112.3° | 104.5° |
| C21 | C16 | H3 | 106.7° | 110.4° |
| C16 | C21 | H9 | 115.7° | 115.9° |
| C16 | C2 | O1 | 115.0° | 120.0° |
| C16 | C2 | N3 | 123.3° | 120.0° |
| C2 | C16 | H3 | 106.9° | 110.4° |
| C21 | C20 | C19 | 105.2° | 104.7° |
| C20 | C21 | H9 | 115.8° | 116.0° |
| C21 | C20 | H12 | 110.6° | 110.4° |
| C21 | C20 | H13 | 110.5° | 110.4° |
| O1 | C2 | N3 | 121.7° | 120.1° |
| C20 | C19 | H7 | 110.8° | 110.4° |
| C20 | C19 | H8 | 110.9° | 110.4° |
| C19 | C20 | H12 | 110.5° | 110.4° |
| C19 | C20 | H13 | 110.5° | 110.4° |
| C2 | N3 | S4 | 127.8° | 120.0° |
| C2 | N3 | H10 | 116.1° | 120.0° |
| N3 | S4 | O5 | 108.8° | 106.4° |
| N3 | S4 | C7 | 91.2° | 107.2° |
| N3 | S4 | O6 | 111.2° | 106.4° |
| S4 | N3 | H10 | 116.1° | 120.1° |
| O5 | S4 | C7 | 107.9° | 106.4° |
| O5 | S4 | O6 | 125.4° | 123.2° |
| C7 | S4 | O6 | 106.8° | 106.4° |
| S4 | C7 | C15 | 124.1° | 119.8° |
| S4 | C7 | C8 | 115.2° | 119.9° |
| C7 | C15 | C13 | 118.2° | 120.1° |
| C15 | C7 | C8 | 120.6° | 120.3° |
| C7 | C15 | H2 | 120.9° | 119.9° |
| C15 | C13 | CL1 | 121.7° | 120.1° |
| C15 | C13 | C10 | 121.8° | 119.8° |
| C13 | C15 | H2 | 120.9° | 120.0° |
| C7 | C8 | C9 | 121.4° | 120.2° |
| C7 | C8 | H1 | 119.3° | 119.9° |
| CL1 | C13 | C10 | 116.6° | 120.1° |
| C13 | C10 | C9 | 119.0° | 119.6° |
| C13 | C10 | C11 | 118.4° | 120.2° |
| C8 | C9 | C10 | 119.0° | 119.9° |
| C9 | C8 | H1 | 119.3° | 119.9° |
| C8 | C9 | H11 | 120.5° | 120.0° |
| C9 | C10 | C11 | 122.6° | 120.2° |
| C10 | C9 | H11 | 120.5° | 120.1° |
| C10 | C11 | N12 | 179.8° | 180.0° |
| H4 | C17 | H5 | 109.5° | 110.4° |
| H7 | C19 | H8 | 109.4° | 110.5° |
| H12 | C20 | H13 | 109.5° | 110.5° |
| H14 | C22 | H15 | 109.4° | 111.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C22 | C21 | H14 | 117.8° | 116.7° |
| C18 | C22 | C21 | H15 | 117.8° | 116.7° |
| C22 | C18 | C17 | C19 | 103.4° | 104.1° |
| C22 | C18 | C17 | H6 | 125.1° | 127.0° |
| C22 | C18 | C17 | C16 | 34.0° | 33.8° |
| C22 | C18 | C19 | H6 | 124.6° | 127.1° |
| C18 | C22 | C21 | C16 | 54.2° | 53.6° |
| C18 | C22 | C21 | C20 | 59.5° | 53.6° |
| C22 | C18 | C19 | C20 | 28.1° | 33.8° |
| C22 | C18 | C17 | H4 | 153.2° | 85.0° |
| C22 | C18 | C17 | H5 | 85.1° | 152.6° |
| C22 | C18 | C19 | H7 | 91.0° | 85.0° |
| C22 | C18 | C19 | H8 | 147.2° | 152.6° |
| C18 | C22 | C21 | H9 | 178.3° | 180.0° |
| C18 | C22 | H14 | H15 | 126.0° | 126.6° |
| C21 | C22 | C18 | C17 | 55.0° | 53.6° |
| C22 | C21 | C16 | C17 | 34.3° | 33.8° |
| C21 | C22 | C18 | C19 | 54.8° | 53.6° |
| C22 | C21 | C16 | C20 | 100.1° | 104.1° |
| C22 | C21 | C16 | H9 | 123.9° | 127.0° |
| C22 | C21 | C16 | C2 | 161.4° | 152.6° |
| C22 | C21 | C20 | H9 | 122.0° | 127.1° |
| C22 | C21 | C20 | C19 | 42.7° | 33.8° |
| C22 | C21 | C16 | H3 | 79.3° | 85.0° |
| C21 | C22 | C18 | H6 | 179.6° | 180.0° |
| C22 | C21 | C20 | H12 | 162.0° | 85.0° |
| C22 | C21 | C20 | H13 | 76.6° | 152.6° |
| C21 | C22 | H14 | H15 | 126.1° | 126.7° |
| C18 | C17 | C16 | H4 | 119.2° | 118.8° |
| C18 | C17 | C16 | H5 | 119.1° | 118.8° |
| C17 | C18 | C19 | H6 | 131.6° | 128.9° |
| C18 | C17 | C16 | C21 | 0.2° | 0.0° |
| C18 | C17 | C16 | C2 | 129.1° | 118.7° |
| C17 | C18 | C19 | C20 | 75.7° | 70.3° |
| C18 | C17 | C16 | H3 | 113.3° | 118.8° |
| C18 | C17 | H4 | H5 | 122.5° | 122.4° |
| C17 | C18 | C19 | H7 | 165.2° | 171.0° |
| C17 | C18 | C19 | H8 | 43.5° | 48.5° |
| C17 | C18 | C22 | H14 | 62.8° | 63.2° |
| C17 | C18 | C22 | H15 | 172.8° | 170.3° |
| C16 | C17 | C18 | C19 | 69.3° | 70.3° |
| C17 | C16 | C21 | C2 | 127.0° | 118.8° |
| C17 | C16 | C21 | H3 | 113.6° | 118.8° |
| C17 | C16 | C2 | H3 | 117.5° | 122.5° |
| C17 | C16 | C21 | C20 | 65.8° | 70.3° |
| C17 | C16 | C2 | O1 | 126.0° | 18.0° |
| C17 | C16 | C2 | N3 | 52.9° | 161.7° |
| C16 | C17 | H4 | H5 | 122.5° | 122.3° |
| C16 | C17 | C18 | H6 | 159.2° | 160.8° |
| C17 | C16 | C21 | H9 | 158.3° | 160.8° |
| C18 | C19 | C20 | C21 | 9.2° | 0.0° |
| C18 | C19 | C20 | H7 | 119.1° | 118.8° |
| C18 | C19 | C20 | H8 | 119.1° | 118.8° |
| C19 | C18 | C17 | H4 | 49.8° | 170.9° |
| C19 | C18 | C17 | H5 | 171.5° | 48.5° |
| C18 | C19 | H7 | H8 | 122.6° | 122.4° |
| C18 | C19 | C20 | H12 | 128.6° | 118.8° |
| C18 | C19 | C20 | H13 | 110.1° | 118.8° |
| C19 | C18 | C22 | H14 | 172.6° | 170.3° |
| C19 | C18 | C22 | H15 | 63.0° | 63.2° |
| C21 | C16 | C2 | H3 | 119.2° | 122.4° |
| C16 | C21 | C20 | H9 | 135.9° | 128.9° |
| C21 | C16 | C2 | O1 | 110.8° | 97.2° |
| C16 | C21 | C20 | C19 | 59.3° | 70.3° |
| C21 | C16 | C2 | N3 | 70.3° | 83.2° |
| C21 | C16 | C17 | H4 | 119.0° | 118.8° |
| C21 | C16 | C17 | H5 | 119.3° | 118.8° |
| C16 | C21 | C20 | H12 | 59.9° | 171.0° |
| C16 | C21 | C20 | H13 | 178.6° | 48.5° |
| C16 | C21 | C22 | H14 | 63.6° | 63.2° |
| C16 | C21 | C22 | H15 | 172.0° | 170.3° |
| C2 | C16 | C21 | C20 | 61.3° | 48.5° |
| C16 | C2 | O1 | N3 | 178.9° | 179.7° |
| C16 | C2 | N3 | S4 | 179.2° | 180.0° |
| C2 | C16 | C17 | H4 | 10.0° | 122.4° |
| C2 | C16 | C17 | H5 | 111.7° | 0.1° |
| C2 | C16 | C21 | H9 | 74.7° | 80.4° |
| C16 | C2 | N3 | H10 | 0.8° | 0.0° |
| C21 | C20 | C19 | H12 | 119.3° | 118.8° |
| C21 | C20 | C19 | H13 | 119.3° | 118.8° |
| C20 | C21 | C16 | H3 | 179.4° | 170.9° |
| C21 | C20 | C19 | H7 | 128.4° | 118.8° |
| C21 | C20 | C19 | H8 | 109.9° | 118.8° |
| C21 | C20 | H12 | H13 | 122.0° | 122.4° |
| C20 | C21 | C22 | H14 | 177.3° | 170.3° |
| C20 | C21 | C22 | H15 | 58.3° | 63.2° |
| O1 | C2 | N3 | S4 | 0.4° | 0.3° |
| O1 | C2 | C16 | H3 | 8.4° | 140.5° |
| O1 | C2 | N3 | H10 | 179.6° | 179.7° |
| C20 | C19 | C18 | H6 | 152.7° | 160.8° |
| C20 | C19 | H7 | H8 | 122.6° | 122.4° |
| C19 | C20 | C21 | H9 | 164.7° | 160.8° |
| C19 | C20 | H12 | H13 | 122.0° | 122.4° |
| C2 | N3 | S4 | H10 | 180.0° | 180.0° |
| C2 | N3 | S4 | O5 | 59.2° | 48.5° |
| C2 | N3 | S4 | C7 | 168.6° | 65.0° |
| C2 | N3 | S4 | O6 | 82.8° | 178.6° |
| N3 | C2 | C16 | H3 | 170.4° | 39.2° |
| N3 | S4 | O5 | C7 | 97.7° | 114.1° |
| N3 | S4 | O5 | O6 | 135.3° | 122.9° |
| N3 | S4 | C7 | O6 | 112.6° | 113.5° |
| N3 | S4 | C7 | C15 | 110.5° | 90.3° |
| N3 | S4 | C7 | C8 | 65.2° | 90.0° |
| O5 | S4 | C7 | O6 | 137.2° | 133.0° |
| O5 | S4 | C7 | C15 | 0.3° | 23.2° |
| O5 | S4 | C7 | C8 | 175.5° | 156.5° |
| O5 | S4 | N3 | H10 | 120.8° | 131.5° |
| S4 | C7 | C15 | C8 | 175.5° | 179.7° |
| S4 | C7 | C15 | C13 | 178.6° | 179.7° |
| S4 | C7 | C8 | C9 | 179.3° | 179.7° |
| S4 | C7 | C8 | H1 | 0.7° | 0.3° |
| S4 | C7 | C15 | H2 | 1.4° | 0.3° |
| C7 | S4 | N3 | H10 | 11.4° | 114.9° |
| O6 | S4 | C7 | C15 | 136.9° | 156.2° |
| O6 | S4 | C7 | C8 | 47.4° | 23.5° |
| O6 | S4 | N3 | H10 | 97.2° | 1.4° |
| C7 | C15 | C13 | H2 | 180.0° | 180.0° |
| C7 | C15 | C13 | CL1 | 178.5° | 180.0° |
| C7 | C15 | C13 | C10 | 1.4° | 0.0° |
| C15 | C7 | C8 | C9 | 3.4° | 0.0° |
| C15 | C7 | C8 | H1 | 176.6° | 180.0° |
| C13 | C15 | C7 | C8 | 3.1° | 0.0° |
| C15 | C13 | CL1 | C10 | 179.9° | 180.0° |
| C15 | C13 | C10 | C9 | 0.0° | 0.0° |
| C15 | C13 | C10 | C11 | 179.8° | 180.0° |
| C7 | C8 | C9 | H1 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.9° | 0.0° |
| C8 | C7 | C15 | H2 | 176.9° | 180.0° |
| C7 | C8 | C9 | H11 | 178.1° | 180.0° |
| CL1 | C13 | C10 | C9 | 179.9° | 180.0° |
| CL1 | C13 | C10 | C11 | 0.3° | 0.0° |
| CL1 | C13 | C15 | H2 | 1.5° | 0.0° |
| C13 | C10 | C9 | C8 | 0.2° | 0.0° |
| C13 | C10 | C9 | C11 | 179.8° | 180.0° |
| C13 | C10 | C11 | N12 | 118.2° | 0.2° |
| C10 | C13 | C15 | H2 | 178.6° | 180.0° |
| C13 | C10 | C9 | H11 | 179.8° | 180.0° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.6° | 180.0° |
| C9 | C10 | C11 | N12 | 62.0° | 179.8° |
| C10 | C9 | C8 | H1 | 178.1° | 180.0° |
| C11 | C10 | C9 | H11 | 0.4° | 0.0° |
| H1 | C8 | C9 | H11 | 1.9° | 0.0° |
| H3 | C16 | C17 | H4 | 127.6° | 0.0° |
| H3 | C16 | C17 | H5 | 5.9° | 122.4° |
| H3 | C16 | C21 | H9 | 44.7° | 42.0° |
| H4 | C17 | C18 | H6 | 81.7° | 42.0° |
| H5 | C17 | C18 | H6 | 40.0° | 80.4° |
| H6 | C18 | C19 | H7 | 33.6° | 42.1° |
| H6 | C18 | C19 | H8 | 88.2° | 80.4° |
| H6 | C18 | C22 | H14 | 62.6° | 63.2° |
| H6 | C18 | C22 | H15 | 61.7° | 63.3° |
| H7 | C19 | C20 | H12 | 112.3° | 0.0° |
| H7 | C19 | C20 | H13 | 9.1° | 122.5° |
| H8 | C19 | C20 | H12 | 9.4° | 122.4° |
| H8 | C19 | C20 | H13 | 130.8° | 0.0° |
| H9 | C21 | C20 | H12 | 76.0° | 42.1° |
| H9 | C21 | C20 | H13 | 45.4° | 80.4° |
| H9 | C21 | C22 | H14 | 60.4° | 63.2° |
| H9 | C21 | C22 | H15 | 63.9° | 63.3° |
