WHU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.38Å | 1.39Å | |
| C02 | N03 | doub | 1.32Å | 1.32Å | Aromatic |
| C02 | N07 | sing | 1.35Å | 1.37Å | Aromatic |
| N03 | C04 | sing | 1.33Å | 1.37Å | Aromatic |
| C04 | CL | sing | 1.74Å | 1.72Å | |
| C04 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | N07 | sing | 1.39Å | 1.42Å | Aromatic |
| C06 | C08 | sing | 1.42Å | 1.48Å | |
| C08 | O09 | doub | 1.22Å | 1.23Å | |
| C08 | N10 | sing | 1.35Å | 1.40Å | |
| N10 | C11 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | BR | sing | 1.89Å | 1.88Å | |
| C15 | C17 | doub | 1.39Å | 1.35Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.37Å | |
| C17 | C28 | sing | 1.39Å | 1.38Å | Aromatic |
| O18 | C19 | sing | 1.36Å | 1.38Å | |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C27 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | CL2 | sing | 1.74Å | 1.76Å | |
| C21 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.43Å | 1.42Å | |
| C25 | N26 | trip | 1.14Å | 1.15Å | |
| C28 | F29 | sing | 1.35Å | 1.35Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N07 | H07 | sing | 0.97Å | 1.00Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 123.5° | 125.4° |
| N01 | C02 | N07 | 125.4° | 125.4° |
| C02 | N01 | H011 | 109.5° | 120.0° |
| C02 | N01 | H012 | 109.4° | 120.1° |
| N03 | C02 | N07 | 111.0° | 109.2° |
| C02 | N03 | C04 | 105.3° | 109.8° |
| C02 | N07 | C06 | 108.0° | 106.9° |
| C02 | N07 | H07 | 126.0° | 126.5° |
| N03 | C04 | CL | 118.9° | 126.1° |
| N03 | C04 | C06 | 113.6° | 107.8° |
| CL | C04 | C06 | 127.6° | 126.1° |
| C04 | C06 | N07 | 102.1° | 106.2° |
| C04 | C06 | C08 | 132.8° | 126.9° |
| N07 | C06 | C08 | 124.7° | 127.0° |
| C06 | N07 | H07 | 126.0° | 126.5° |
| C06 | C08 | O09 | 121.7° | 120.0° |
| C06 | C08 | N10 | 116.7° | 119.9° |
| O09 | C08 | N10 | 121.6° | 120.0° |
| C08 | N10 | C11 | 122.7° | 120.0° |
| C08 | N10 | H10 | 118.7° | 120.0° |
| N10 | C11 | C12 | 102.0° | 109.5° |
| C11 | N10 | H10 | 118.6° | 120.0° |
| N10 | C11 | H111 | 111.3° | 109.5° |
| N10 | C11 | H112 | 111.3° | 109.4° |
| C11 | C12 | C13 | 123.7° | 120.0° |
| C11 | C12 | C28 | 119.4° | 120.0° |
| C12 | C11 | H111 | 111.3° | 109.5° |
| C12 | C11 | H112 | 111.3° | 109.5° |
| C13 | C12 | C28 | 116.7° | 120.0° |
| C12 | C13 | C14 | 121.9° | 120.1° |
| C12 | C13 | H13 | 119.0° | 119.9° |
| C12 | C28 | C17 | 122.5° | 119.9° |
| C12 | C28 | F29 | 120.8° | 120.0° |
| C13 | C14 | C15 | 117.7° | 120.1° |
| C14 | C13 | H13 | 119.1° | 120.0° |
| C13 | C14 | H14 | 121.2° | 119.9° |
| C14 | C15 | BR | 129.5° | 120.0° |
| C14 | C15 | C17 | 121.7° | 119.9° |
| C15 | C14 | H14 | 121.2° | 119.9° |
| BR | C15 | C17 | 108.8° | 120.0° |
| C15 | C17 | O18 | 115.3° | 120.1° |
| C15 | C17 | C28 | 119.5° | 119.9° |
| O18 | C17 | C28 | 125.2° | 120.1° |
| C17 | O18 | C19 | 122.2° | 117.9° |
| C17 | C28 | F29 | 116.7° | 120.1° |
| O18 | C19 | C20 | 116.6° | 120.0° |
| O18 | C19 | C27 | 122.0° | 120.0° |
| C20 | C19 | C27 | 121.4° | 120.1° |
| C19 | C20 | C21 | 119.3° | 120.2° |
| C19 | C20 | H20 | 120.3° | 119.9° |
| C19 | C27 | C24 | 117.6° | 119.8° |
| C19 | C27 | H27 | 121.2° | 120.1° |
| C20 | C21 | CL2 | 120.9° | 119.9° |
| C20 | C21 | C23 | 121.0° | 120.2° |
| C21 | C20 | H20 | 120.3° | 119.9° |
| CL2 | C21 | C23 | 118.1° | 119.9° |
| C21 | C23 | C24 | 118.0° | 119.9° |
| C21 | C23 | H23 | 121.0° | 120.1° |
| C23 | C24 | C27 | 122.6° | 119.8° |
| C23 | C24 | C25 | 115.6° | 120.1° |
| C24 | C23 | H23 | 121.0° | 120.0° |
| C27 | C24 | C25 | 121.8° | 120.1° |
| C24 | C27 | H27 | 121.2° | 120.2° |
| C24 | C25 | N26 | 178.9° | 180.0° |
| H011 | N01 | H012 | 109.5° | 120.0° |
| H111 | C11 | H112 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | N07 | 179.2° | 179.7° |
| N01 | C02 | N03 | C04 | 179.4° | 180.0° |
| N01 | C02 | N07 | C06 | 177.9° | 179.9° |
| C02 | N01 | H011 | H012 | 120.0° | 179.7° |
| N01 | C02 | N07 | H07 | 2.1° | 0.0° |
| C02 | N03 | C04 | CL | 179.8° | 180.0° |
| C02 | N03 | C04 | C06 | 1.6° | 0.0° |
| N03 | C02 | N07 | C06 | 1.3° | 0.4° |
| N03 | C02 | N01 | H011 | 0.0° | 0.0° |
| N03 | C02 | N01 | H012 | 120.0° | 179.7° |
| N03 | C02 | N07 | H07 | 178.7° | 179.7° |
| N07 | C02 | N03 | C04 | 0.1° | 0.3° |
| C02 | N07 | C06 | C04 | 2.1° | 0.4° |
| C02 | N07 | C06 | H07 | 180.0° | 179.9° |
| C02 | N07 | C06 | C08 | 176.2° | 179.8° |
| N07 | C02 | N01 | H011 | 179.1° | 179.7° |
| N07 | C02 | N01 | H012 | 59.1° | 0.6° |
| N03 | C04 | CL | C06 | 178.4° | 180.0° |
| N03 | C04 | C06 | N07 | 2.3° | 0.2° |
| N03 | C04 | C06 | C08 | 175.7° | 180.0° |
| CL | C04 | C06 | N07 | 179.2° | 179.8° |
| CL | C04 | C06 | C08 | 5.9° | 0.0° |
| C04 | C06 | N07 | C08 | 174.1° | 179.8° |
| C04 | C06 | C08 | O09 | 170.0° | 0.1° |
| C04 | C06 | C08 | N10 | 7.1° | 180.0° |
| C04 | C06 | N07 | H07 | 177.9° | 179.7° |
| N07 | C06 | C08 | O09 | 2.0° | 179.7° |
| N07 | C06 | C08 | N10 | 179.2° | 0.3° |
| C06 | C08 | O09 | N10 | 177.0° | 179.9° |
| C06 | C08 | N10 | C11 | 174.0° | 180.0° |
| C08 | C06 | N07 | H07 | 3.8° | 0.1° |
| C06 | C08 | N10 | H10 | 6.0° | 0.1° |
| O09 | C08 | N10 | C11 | 3.2° | 0.1° |
| O09 | C08 | N10 | H10 | 176.8° | 180.0° |
| C08 | N10 | C11 | H10 | 180.0° | 179.9° |
| C08 | N10 | C11 | C12 | 73.2° | 180.0° |
| C08 | N10 | C11 | H111 | 45.6° | 59.9° |
| C08 | N10 | C11 | H112 | 168.1° | 60.0° |
| N10 | C11 | C12 | H111 | 118.8° | 120.0° |
| N10 | C11 | C12 | H112 | 118.8° | 120.0° |
| N10 | C11 | C12 | C13 | 104.6° | 100.0° |
| N10 | C11 | C12 | C28 | 69.5° | 79.8° |
| N10 | C11 | H111 | H112 | 123.5° | 119.9° |
| C11 | C12 | C13 | C28 | 174.2° | 179.8° |
| C11 | C12 | C13 | C14 | 176.9° | 180.0° |
| C11 | C12 | C28 | C17 | 176.1° | 179.8° |
| C11 | C12 | C28 | F29 | 3.6° | 0.0° |
| C12 | C11 | N10 | H10 | 106.8° | 0.1° |
| C12 | C11 | H111 | H112 | 123.5° | 120.1° |
| C11 | C12 | C13 | H13 | 3.1° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 2.7° | 0.0° |
| C13 | C12 | C28 | C17 | 1.6° | 0.4° |
| C13 | C12 | C28 | F29 | 178.1° | 179.8° |
| C13 | C12 | C11 | H111 | 14.2° | 140.0° |
| C13 | C12 | C11 | H112 | 136.6° | 20.0° |
| C12 | C13 | C14 | H14 | 177.3° | 180.0° |
| C28 | C12 | C13 | C14 | 2.7° | 0.2° |
| C12 | C28 | C17 | C15 | 0.7° | 0.4° |
| C12 | C28 | C17 | O18 | 178.7° | 179.7° |
| C12 | C28 | C17 | F29 | 179.7° | 179.8° |
| C28 | C12 | C11 | H111 | 171.7° | 40.2° |
| C28 | C12 | C11 | H112 | 49.3° | 160.2° |
| C28 | C12 | C13 | H13 | 177.4° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | BR | 178.9° | 180.0° |
| C13 | C14 | C15 | C17 | 1.7° | 0.0° |
| C14 | C15 | BR | C17 | 179.5° | 180.0° |
| C14 | C15 | C17 | O18 | 178.7° | 179.9° |
| C14 | C15 | C17 | C28 | 0.7° | 0.2° |
| C15 | C14 | C13 | H13 | 177.3° | 180.0° |
| BR | C15 | C17 | O18 | 0.8° | 0.1° |
| BR | C15 | C17 | C28 | 179.7° | 179.8° |
| BR | C15 | C14 | H14 | 1.1° | 0.0° |
| C15 | C17 | O18 | C28 | 179.4° | 179.9° |
| C15 | C17 | O18 | C19 | 134.2° | 90.0° |
| C15 | C17 | C28 | F29 | 179.0° | 179.8° |
| C17 | C15 | C14 | H14 | 178.3° | 180.0° |
| C17 | O18 | C19 | C20 | 51.1° | 0.0° |
| C17 | O18 | C19 | C27 | 131.5° | 179.7° |
| O18 | C17 | C28 | F29 | 1.6° | 0.1° |
| C28 | C17 | O18 | C19 | 45.2° | 89.8° |
| O18 | C19 | C20 | C27 | 177.4° | 179.7° |
| O18 | C19 | C20 | C21 | 177.5° | 180.0° |
| O18 | C19 | C27 | C24 | 176.9° | 179.7° |
| O18 | C19 | C20 | H20 | 2.5° | 0.0° |
| O18 | C19 | C27 | H27 | 3.1° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | CL2 | 179.4° | 180.0° |
| C19 | C20 | C21 | C23 | 0.1° | 0.1° |
| C20 | C19 | C27 | C24 | 0.4° | 0.6° |
| C20 | C19 | C27 | H27 | 179.6° | 179.8° |
| C27 | C19 | C20 | C21 | 0.1° | 0.3° |
| C19 | C27 | C24 | C23 | 0.9° | 0.6° |
| C19 | C27 | C24 | H27 | 180.0° | 179.6° |
| C19 | C27 | C24 | C25 | 179.6° | 179.7° |
| C27 | C19 | C20 | H20 | 179.8° | 179.7° |
| C20 | C21 | CL2 | C23 | 179.5° | 179.9° |
| C20 | C21 | C23 | C24 | 0.5° | 0.0° |
| C20 | C21 | C23 | H23 | 179.5° | 180.0° |
| CL2 | C21 | C23 | C24 | 180.0° | 180.0° |
| CL2 | C21 | C20 | H20 | 0.6° | 0.0° |
| CL2 | C21 | C23 | H23 | 0.0° | 0.1° |
| C21 | C23 | C24 | H23 | 180.0° | 180.0° |
| C21 | C23 | C24 | C27 | 1.0° | 0.3° |
| C21 | C23 | C24 | C25 | 179.5° | 180.0° |
| C23 | C21 | C20 | H20 | 179.9° | 180.0° |
| C23 | C24 | C27 | C25 | 179.5° | 179.7° |
| C23 | C24 | C25 | N26 | 1.1° | 171.2° |
| C23 | C24 | C27 | H27 | 179.1° | 179.8° |
| C27 | C24 | C25 | N26 | 178.4° | 8.5° |
| C27 | C24 | C23 | H23 | 179.0° | 179.7° |
| C25 | C24 | C27 | H27 | 0.4° | 0.1° |
| C25 | C24 | C23 | H23 | 0.5° | 0.0° |
| H10 | N10 | C11 | H111 | 134.4° | 120.0° |
| H10 | N10 | C11 | H112 | 12.0° | 120.1° |
| H13 | C13 | C14 | H14 | 2.7° | 0.0° |
