WHI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.36Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.36Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.35Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.37Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | CL07 | sing | 1.74Å | 1.70Å | |
| C02 | C08 | sing | 1.51Å | 1.48Å | |
| C08 | S09 | sing | 1.81Å | 1.76Å | |
| S09 | C10 | sing | 1.81Å | 1.78Å | |
| C10 | C11 | sing | 1.51Å | 1.47Å | |
| C11 | C12 | doub | 1.35Å | 1.39Å | |
| C12 | C13 | sing | 1.42Å | 1.47Å | |
| C13 | N14 | sing | 1.35Å | 1.40Å | |
| N14 | C15 | sing | 1.35Å | 1.35Å | |
| C11 | N16 | sing | 1.37Å | 1.41Å | |
| C15 | N16 | sing | 1.35Å | 1.36Å | |
| C13 | O17 | doub | 1.22Å | 1.32Å | |
| C15 | S18 | doub | 1.71Å | 1.40Å | |
| C01 | H19 | sing | 1.08Å | 1.08Å | |
| C04 | H21 | sing | 1.08Å | 1.08Å | |
| C06 | H22 | sing | 1.08Å | 1.08Å | |
| C10 | H26 | sing | 1.09Å | 1.10Å | |
| C10 | H25 | sing | 1.09Å | 1.10Å | |
| C03 | H20 | sing | 1.08Å | 1.08Å | |
| C08 | H24 | sing | 1.09Å | 1.10Å | |
| C08 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H27 | sing | 1.08Å | 1.08Å | |
| N14 | H28 | sing | 0.97Å | 1.00Å | |
| N16 | H29 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 117.9° | 120.0° |
| C02 | C01 | C06 | 119.3° | 120.0° |
| C01 | C02 | C08 | 119.5° | 120.0° |
| C02 | C01 | H19 | 120.3° | 120.0° |
| C02 | C03 | C04 | 122.9° | 120.0° |
| C03 | C02 | C08 | 122.2° | 120.0° |
| C02 | C03 | H20 | 118.5° | 119.9° |
| C03 | C04 | C05 | 118.9° | 120.0° |
| C03 | C04 | H21 | 120.6° | 120.0° |
| C04 | C03 | H20 | 118.5° | 120.0° |
| C04 | C05 | C06 | 118.8° | 120.0° |
| C04 | C05 | CL07 | 121.0° | 120.0° |
| C05 | C04 | H21 | 120.6° | 120.0° |
| C01 | C06 | C05 | 122.0° | 120.0° |
| C06 | C01 | H19 | 120.4° | 120.0° |
| C01 | C06 | H22 | 119.0° | 120.0° |
| C06 | C05 | CL07 | 120.2° | 120.0° |
| C05 | C06 | H22 | 119.0° | 120.0° |
| C02 | C08 | S09 | 112.5° | 109.5° |
| C02 | C08 | H24 | 108.7° | 109.5° |
| C02 | C08 | H23 | 108.7° | 109.5° |
| C08 | S09 | C10 | 101.3° | 103.0° |
| S09 | C08 | H24 | 108.7° | 109.5° |
| S09 | C08 | H23 | 108.7° | 109.4° |
| S09 | C10 | C11 | 112.0° | 109.5° |
| S09 | C10 | H26 | 108.8° | 109.5° |
| S09 | C10 | H25 | 108.8° | 109.5° |
| C10 | C11 | C12 | 112.9° | 120.2° |
| C10 | C11 | N16 | 124.6° | 120.2° |
| C11 | C10 | H26 | 108.9° | 109.4° |
| C11 | C10 | H25 | 108.8° | 109.5° |
| C11 | C12 | C13 | 124.0° | 119.1° |
| C12 | C11 | N16 | 122.2° | 119.6° |
| C11 | C12 | H27 | 118.0° | 120.5° |
| C12 | C13 | N14 | 108.4° | 119.4° |
| C12 | C13 | O17 | 125.7° | 120.3° |
| C13 | C12 | H27 | 118.0° | 120.4° |
| C13 | N14 | C15 | 127.2° | 120.3° |
| N14 | C13 | O17 | 125.9° | 120.4° |
| C13 | N14 | H28 | 116.4° | 119.9° |
| N14 | C15 | N16 | 124.3° | 120.9° |
| N14 | C15 | S18 | 115.2° | 119.6° |
| C15 | N14 | H28 | 116.4° | 119.8° |
| C11 | N16 | C15 | 113.9° | 120.7° |
| C11 | N16 | H29 | 123.1° | 119.7° |
| N16 | C15 | S18 | 120.4° | 119.5° |
| C15 | N16 | H29 | 123.1° | 119.6° |
| H26 | C10 | H25 | 109.5° | 109.4° |
| H24 | C08 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C08 | 172.6° | 179.9° |
| C01 | C02 | C03 | C04 | 0.0° | 0.0° |
| C02 | C01 | C06 | H19 | 180.0° | 179.7° |
| C02 | C01 | C06 | C05 | 1.8° | 0.0° |
| C01 | C02 | C08 | S09 | 61.2° | 90.0° |
| C02 | C01 | C06 | H22 | 178.1° | 180.0° |
| C01 | C02 | C03 | H20 | 180.0° | 180.0° |
| C01 | C02 | C08 | H24 | 178.3° | 150.0° |
| C01 | C02 | C08 | H23 | 59.2° | 29.9° |
| C02 | C03 | C04 | H20 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 4.2° | 0.0° |
| C03 | C02 | C01 | C06 | 2.9° | 0.0° |
| C03 | C02 | C08 | S09 | 111.2° | 90.1° |
| C03 | C02 | C01 | H19 | 177.0° | 179.7° |
| C02 | C03 | C04 | H21 | 175.8° | 180.0° |
| C03 | C02 | C08 | H24 | 9.2° | 30.0° |
| C03 | C02 | C08 | H23 | 128.3° | 150.0° |
| C03 | C04 | C05 | H21 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 5.2° | 0.1° |
| C03 | C04 | C05 | CL07 | 174.6° | 180.0° |
| C04 | C03 | C02 | C08 | 172.6° | 179.9° |
| C04 | C05 | C06 | C01 | 2.3° | 0.1° |
| C04 | C05 | C06 | CL07 | 179.7° | 179.9° |
| C04 | C05 | C06 | H22 | 177.7° | 180.0° |
| C05 | C04 | C03 | H20 | 175.8° | 180.0° |
| C01 | C06 | C05 | H22 | 180.0° | 180.0° |
| C01 | C06 | C05 | CL07 | 177.4° | 180.0° |
| C06 | C01 | C02 | C08 | 175.8° | 180.0° |
| C05 | C06 | C01 | H19 | 178.1° | 179.7° |
| C06 | C05 | C04 | H21 | 174.8° | 180.0° |
| CL07 | C05 | C04 | H21 | 5.5° | 0.1° |
| CL07 | C05 | C06 | H22 | 2.6° | 0.1° |
| C02 | C08 | S09 | H24 | 120.4° | 120.0° |
| C02 | C08 | S09 | H23 | 120.4° | 120.0° |
| C02 | C08 | S09 | C10 | 178.6° | 180.0° |
| C08 | C02 | C01 | H19 | 4.2° | 0.4° |
| C08 | C02 | C03 | H20 | 7.4° | 0.0° |
| C02 | C08 | H24 | H23 | 118.6° | 120.0° |
| C08 | S09 | C10 | C11 | 63.0° | 180.0° |
| C08 | S09 | C10 | H26 | 57.4° | 60.0° |
| C08 | S09 | C10 | H25 | 176.6° | 59.9° |
| S09 | C08 | H24 | H23 | 118.7° | 120.0° |
| S09 | C10 | C11 | H26 | 120.4° | 120.0° |
| S09 | C10 | C11 | H25 | 120.4° | 120.1° |
| S09 | C10 | C11 | C12 | 126.5° | 105.0° |
| S09 | C10 | C11 | N16 | 47.8° | 75.2° |
| S09 | C10 | H26 | H25 | 118.9° | 120.0° |
| C10 | S09 | C08 | H24 | 60.9° | 60.0° |
| C10 | S09 | C08 | H23 | 58.2° | 60.0° |
| C10 | C11 | C12 | N16 | 174.4° | 179.8° |
| C10 | C11 | C12 | C13 | 176.7° | 180.0° |
| C10 | C11 | N16 | C15 | 174.8° | 180.0° |
| C11 | C10 | H26 | H25 | 118.9° | 120.0° |
| C10 | C11 | C12 | H27 | 3.3° | 0.1° |
| C10 | C11 | N16 | H29 | 5.2° | 0.1° |
| C11 | C12 | C13 | H27 | 180.0° | 179.9° |
| C11 | C12 | C13 | N14 | 2.3° | 0.0° |
| C12 | C11 | N16 | C15 | 1.0° | 0.2° |
| C11 | C12 | C13 | O17 | 174.5° | 179.8° |
| C12 | C11 | C10 | H26 | 6.1° | 135.1° |
| C12 | C11 | C10 | H25 | 113.2° | 15.1° |
| C12 | C11 | N16 | H29 | 179.0° | 179.8° |
| C12 | C13 | N14 | O17 | 176.7° | 179.7° |
| C12 | C13 | N14 | C15 | 1.4° | 0.3° |
| C13 | C12 | C11 | N16 | 2.3° | 0.2° |
| C12 | C13 | N14 | H28 | 178.6° | 179.7° |
| C13 | N14 | C15 | H28 | 180.0° | 180.0° |
| C13 | N14 | C15 | N16 | 0.4° | 0.3° |
| C13 | N14 | C15 | S18 | 178.0° | 179.7° |
| N14 | C13 | C12 | H27 | 177.7° | 180.0° |
| N14 | C15 | N16 | C11 | 0.1° | 0.1° |
| N14 | C15 | N16 | S18 | 178.4° | 180.0° |
| C15 | N14 | C13 | O17 | 175.4° | 180.0° |
| N14 | C15 | N16 | H29 | 179.9° | 180.0° |
| C11 | N16 | C15 | H29 | 180.0° | 179.9° |
| C11 | N16 | C15 | S18 | 178.3° | 180.0° |
| N16 | C11 | C10 | H26 | 168.1° | 44.8° |
| N16 | C11 | C10 | H25 | 72.6° | 164.7° |
| N16 | C11 | C12 | H27 | 177.7° | 179.7° |
| N16 | C15 | N14 | H28 | 179.6° | 179.7° |
| O17 | C13 | C12 | H27 | 5.5° | 0.3° |
| O17 | C13 | N14 | H28 | 4.6° | 0.0° |
| S18 | C15 | N14 | H28 | 1.9° | 0.3° |
| S18 | C15 | N16 | H29 | 1.7° | 0.0° |
| H19 | C01 | C06 | H22 | 1.9° | 0.3° |
| H21 | C04 | C03 | H20 | 4.2° | 0.0° |
