9WH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.49Å | |
| N28 | C02 | doub | 1.31Å | 1.33Å | Aromatic |
| N28 | N06 | sing | 1.40Å | 1.37Å | Aromatic |
| C02 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
| N09 | N10 | sing | 1.26Å | 1.39Å | Aromatic |
| N09 | C08 | doub | 1.29Å | 1.28Å | Aromatic |
| C07 | N06 | sing | 1.46Å | 1.45Å | |
| C07 | C08 | sing | 1.51Å | 1.50Å | |
| N06 | C04 | sing | 1.35Å | 1.35Å | Aromatic |
| N10 | C11 | doub | 1.30Å | 1.30Å | Aromatic |
| C08 | S27 | sing | 1.76Å | 1.74Å | Aromatic |
| C03 | C04 | doub | 1.36Å | 1.36Å | Aromatic |
| C04 | N05 | sing | 1.39Å | 1.36Å | |
| C11 | S27 | sing | 1.77Å | 1.73Å | Aromatic |
| C11 | N12 | sing | 1.39Å | 1.39Å | |
| N12 | C13 | sing | 1.40Å | 1.40Å | |
| C13 | N26 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| N26 | N16 | sing | 1.40Å | 1.36Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.36Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| CL1 | C24 | sing | 1.74Å | 1.73Å | |
| C24 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| N16 | C15 | sing | 1.35Å | 1.35Å | Aromatic |
| N16 | C17 | sing | 1.46Å | 1.47Å | |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| C19 | F20 | sing | 1.35Å | 1.35Å | |
| N12 | H37 | sing | 0.97Å | 1.00Å | |
| C15 | H39 | sing | 1.08Å | 1.08Å | |
| C17 | H40 | sing | 1.09Å | 1.10Å | |
| C17 | H41 | sing | 1.09Å | 1.10Å | |
| C21 | H42 | sing | 1.08Å | 1.08Å | |
| C22 | H43 | sing | 1.08Å | 1.08Å | |
| C01 | H31 | sing | 1.09Å | 1.10Å | |
| C01 | H30 | sing | 1.09Å | 1.10Å | |
| C01 | H29 | sing | 1.09Å | 1.10Å | |
| C03 | H32 | sing | 1.08Å | 1.08Å | |
| N05 | H34 | sing | 0.97Å | 1.00Å | |
| N05 | H33 | sing | 0.97Å | 1.00Å | |
| C07 | H35 | sing | 1.09Å | 1.10Å | |
| C07 | H36 | sing | 1.09Å | 1.10Å | |
| C14 | H38 | sing | 1.08Å | 1.08Å | |
| C23 | H44 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N28 | 120.2° | 125.8° |
| C01 | C02 | C03 | 128.6° | 125.9° |
| C02 | C01 | H31 | 109.5° | 109.4° |
| C02 | C01 | H30 | 109.5° | 109.5° |
| C02 | C01 | H29 | 109.5° | 109.5° |
| C02 | N28 | N06 | 105.8° | 108.4° |
| N28 | C02 | C03 | 111.2° | 108.3° |
| N28 | N06 | C07 | 118.6° | 126.0° |
| N28 | N06 | C04 | 109.6° | 107.9° |
| C02 | C03 | C04 | 104.9° | 107.8° |
| C02 | C03 | H32 | 127.5° | 126.1° |
| N10 | N09 | C08 | 113.5° | 118.0° |
| N09 | N10 | C11 | 112.0° | 117.6° |
| N09 | C08 | C07 | 122.5° | 126.1° |
| N09 | C08 | S27 | 113.7° | 107.9° |
| N06 | C07 | C08 | 112.2° | 109.5° |
| C07 | N06 | C04 | 131.6° | 126.1° |
| N06 | C07 | H35 | 108.8° | 109.5° |
| N06 | C07 | H36 | 108.8° | 109.5° |
| C07 | C08 | S27 | 123.8° | 126.1° |
| C08 | C07 | H35 | 108.8° | 109.5° |
| C08 | C07 | H36 | 108.8° | 109.5° |
| N06 | C04 | C03 | 108.5° | 107.6° |
| N06 | C04 | N05 | 120.4° | 126.2° |
| N10 | C11 | S27 | 114.1° | 107.6° |
| N10 | C11 | N12 | 120.2° | 126.2° |
| C08 | S27 | C11 | 86.8° | 88.9° |
| C03 | C04 | N05 | 131.1° | 126.2° |
| C04 | C03 | H32 | 127.6° | 126.1° |
| C04 | N05 | H34 | 109.5° | 120.0° |
| C04 | N05 | H33 | 109.4° | 120.0° |
| S27 | C11 | N12 | 125.7° | 126.2° |
| C11 | N12 | C13 | 125.9° | 120.0° |
| C11 | N12 | H37 | 117.1° | 120.1° |
| N12 | C13 | N26 | 117.9° | 125.9° |
| N12 | C13 | C14 | 130.6° | 126.0° |
| C13 | N12 | H37 | 117.1° | 120.0° |
| N26 | C13 | C14 | 111.5° | 108.0° |
| C13 | N26 | N16 | 104.5° | 108.2° |
| C13 | C14 | C15 | 104.6° | 107.9° |
| C13 | C14 | H38 | 127.7° | 126.0° |
| N26 | N16 | C15 | 111.8° | 108.0° |
| N26 | N16 | C17 | 120.0° | 126.0° |
| C14 | C15 | N16 | 107.5° | 107.9° |
| C14 | C15 | H39 | 126.2° | 126.1° |
| C15 | C14 | H38 | 127.7° | 126.0° |
| C22 | C23 | C24 | 119.2° | 120.0° |
| C23 | C22 | C21 | 120.7° | 120.1° |
| C23 | C22 | H43 | 119.7° | 119.9° |
| C22 | C23 | H44 | 120.4° | 120.0° |
| C23 | C24 | CL1 | 117.8° | 120.0° |
| C23 | C24 | C18 | 121.2° | 120.0° |
| C24 | C23 | H44 | 120.4° | 120.0° |
| C22 | C21 | C19 | 118.3° | 120.0° |
| C22 | C21 | H42 | 120.8° | 120.0° |
| C21 | C22 | H43 | 119.7° | 120.0° |
| CL1 | C24 | C18 | 121.0° | 120.0° |
| C24 | C18 | C19 | 117.3° | 119.9° |
| C24 | C18 | C17 | 121.6° | 120.0° |
| C21 | C19 | C18 | 123.3° | 120.0° |
| C21 | C19 | F20 | 119.0° | 120.0° |
| C19 | C21 | H42 | 120.9° | 120.0° |
| C15 | N16 | C17 | 128.2° | 126.0° |
| N16 | C15 | H39 | 126.3° | 126.0° |
| N16 | C17 | C18 | 112.5° | 109.5° |
| N16 | C17 | H40 | 108.7° | 109.5° |
| N16 | C17 | H41 | 108.7° | 109.4° |
| C19 | C18 | C17 | 121.1° | 120.0° |
| C18 | C19 | F20 | 117.7° | 120.0° |
| C18 | C17 | H40 | 108.7° | 109.5° |
| C18 | C17 | H41 | 108.7° | 109.5° |
| H40 | C17 | H41 | 109.5° | 109.5° |
| H31 | C01 | H30 | 109.4° | 109.5° |
| H31 | C01 | H29 | 109.5° | 109.4° |
| H30 | C01 | H29 | 109.5° | 109.5° |
| H34 | N05 | H33 | 109.5° | 120.0° |
| H35 | C07 | H36 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N28 | C03 | 179.0° | 179.6° |
| C01 | C02 | N28 | N06 | 179.1° | 180.0° |
| C01 | C02 | C03 | C04 | 179.4° | 179.9° |
| C02 | C01 | H31 | H30 | 120.0° | 120.0° |
| C02 | C01 | H31 | H29 | 120.0° | 120.0° |
| C02 | C01 | H30 | H29 | 120.0° | 120.1° |
| C01 | C02 | C03 | H32 | 0.6° | 0.2° |
| C02 | N28 | N06 | C07 | 176.3° | 179.8° |
| C02 | N28 | N06 | C04 | 1.4° | 0.4° |
| N28 | C02 | C03 | C04 | 1.7° | 0.3° |
| N28 | C02 | C01 | H31 | 0.0° | 90.4° |
| N28 | C02 | C01 | H30 | 120.0° | 29.6° |
| N28 | C02 | C01 | H29 | 120.0° | 149.7° |
| N28 | C02 | C03 | H32 | 178.3° | 179.8° |
| N06 | N28 | C02 | C03 | 1.9° | 0.5° |
| N28 | N06 | C07 | C04 | 173.6° | 179.8° |
| N28 | N06 | C07 | C08 | 82.5° | 89.7° |
| N28 | N06 | C04 | C03 | 0.3° | 0.2° |
| N28 | N06 | C04 | N05 | 179.7° | 179.7° |
| N28 | N06 | C07 | H35 | 157.1° | 30.3° |
| N28 | N06 | C07 | H36 | 37.9° | 150.3° |
| C02 | C03 | C04 | N06 | 0.8° | 0.1° |
| C02 | C03 | C04 | H32 | 180.0° | 179.9° |
| C02 | C03 | C04 | N05 | 179.2° | 180.0° |
| C03 | C02 | C01 | H31 | 178.8° | 90.1° |
| C03 | C02 | C01 | H30 | 61.2° | 149.9° |
| C03 | C02 | C01 | H29 | 58.8° | 29.9° |
| N10 | N09 | C08 | C07 | 178.0° | 180.0° |
| N10 | N09 | C08 | S27 | 0.4° | 0.2° |
| N09 | N10 | C11 | S27 | 1.9° | 0.3° |
| N09 | N10 | C11 | N12 | 176.3° | 180.0° |
| N09 | C08 | C07 | N06 | 138.9° | 90.3° |
| N09 | C08 | C07 | S27 | 178.3° | 179.7° |
| C08 | N09 | N10 | C11 | 0.9° | 0.0° |
| N09 | C08 | S27 | C11 | 1.2° | 0.3° |
| N09 | C08 | C07 | H35 | 100.7° | 29.7° |
| N09 | C08 | C07 | H36 | 18.5° | 149.7° |
| N06 | C07 | C08 | H35 | 120.4° | 120.0° |
| N06 | C07 | C08 | H36 | 120.4° | 120.0° |
| N06 | C07 | C08 | S27 | 42.9° | 90.0° |
| C07 | N06 | C04 | C03 | 174.4° | 180.0° |
| C07 | N06 | C04 | N05 | 5.6° | 0.1° |
| N06 | C07 | H35 | H36 | 118.7° | 120.0° |
| C08 | C07 | N06 | C04 | 91.1° | 90.1° |
| C07 | C08 | S27 | C11 | 177.2° | 180.0° |
| C08 | C07 | H35 | H36 | 118.8° | 120.0° |
| N06 | C04 | C03 | N05 | 180.0° | 179.9° |
| N06 | C04 | C03 | H32 | 179.2° | 180.0° |
| N06 | C04 | N05 | H34 | 180.0° | 179.9° |
| N06 | C04 | N05 | H33 | 60.0° | 0.0° |
| C04 | N06 | C07 | H35 | 29.3° | 150.0° |
| C04 | N06 | C07 | H36 | 148.5° | 30.0° |
| N10 | C11 | S27 | C08 | 1.7° | 0.3° |
| N10 | C11 | S27 | N12 | 178.1° | 179.7° |
| N10 | C11 | N12 | C13 | 176.0° | 0.1° |
| N10 | C11 | N12 | H37 | 4.0° | 179.7° |
| C08 | S27 | C11 | N12 | 176.3° | 180.0° |
| S27 | C08 | C07 | H35 | 77.5° | 150.0° |
| S27 | C08 | C07 | H36 | 163.3° | 30.0° |
| C03 | C04 | N05 | H34 | 0.0° | 0.1° |
| C03 | C04 | N05 | H33 | 120.0° | 179.9° |
| N05 | C04 | C03 | H32 | 0.8° | 0.2° |
| C04 | N05 | H34 | H33 | 120.0° | 179.9° |
| S27 | C11 | N12 | C13 | 6.0° | 179.7° |
| S27 | C11 | N12 | H37 | 174.0° | 0.7° |
| C11 | N12 | C13 | H37 | 180.0° | 179.6° |
| C11 | N12 | C13 | N26 | 16.3° | 179.7° |
| C11 | N12 | C13 | C14 | 166.6° | 0.6° |
| N12 | C13 | N26 | C14 | 177.7° | 179.7° |
| N12 | C13 | N26 | N16 | 179.5° | 179.9° |
| N12 | C13 | C14 | C15 | 179.0° | 179.9° |
| N12 | C13 | C14 | H38 | 1.0° | 0.1° |
| N26 | C13 | C14 | C15 | 1.7° | 0.3° |
| C13 | N26 | N16 | C15 | 2.9° | 0.1° |
| C13 | N26 | N16 | C17 | 178.1° | 180.0° |
| N26 | C13 | N12 | H37 | 163.7° | 0.1° |
| N26 | C13 | C14 | H38 | 178.3° | 179.8° |
| C14 | C13 | N26 | N16 | 2.8° | 0.2° |
| C13 | C14 | C15 | H38 | 180.0° | 179.9° |
| C13 | C14 | C15 | N16 | 0.1° | 0.2° |
| C14 | C13 | N12 | H37 | 13.4° | 179.7° |
| C13 | C14 | C15 | H39 | 179.9° | 180.0° |
| N26 | N16 | C15 | C14 | 1.9° | 0.0° |
| N26 | N16 | C15 | C17 | 178.9° | 179.8° |
| N26 | N16 | C17 | C18 | 88.0° | 54.8° |
| N26 | N16 | C15 | H39 | 178.1° | 179.9° |
| N26 | N16 | C17 | H40 | 32.4° | 65.2° |
| N26 | N16 | C17 | H41 | 151.5° | 174.8° |
| C14 | C15 | N16 | H39 | 180.0° | 179.8° |
| C14 | C15 | N16 | C17 | 179.2° | 179.8° |
| C22 | C23 | C24 | H44 | 180.0° | 179.9° |
| C23 | C22 | C21 | H43 | 180.0° | 180.0° |
| C22 | C23 | C24 | CL1 | 178.3° | 179.7° |
| C22 | C23 | C24 | C18 | 1.0° | 0.3° |
| C23 | C22 | C21 | C19 | 1.1° | 0.0° |
| C23 | C22 | C21 | H42 | 178.9° | 179.7° |
| C24 | C23 | C22 | C21 | 1.3° | 0.0° |
| C23 | C24 | CL1 | C18 | 179.3° | 179.4° |
| C23 | C24 | C18 | C19 | 0.6° | 0.6° |
| C23 | C24 | C18 | C17 | 179.7° | 180.0° |
| C24 | C23 | C22 | H43 | 178.7° | 180.0° |
| C22 | C21 | C19 | H42 | 180.0° | 179.7° |
| C22 | C21 | C19 | C18 | 0.7° | 0.3° |
| C22 | C21 | C19 | F20 | 178.3° | 179.7° |
| C21 | C22 | C23 | H44 | 178.7° | 179.9° |
| CL1 | C24 | C18 | C19 | 178.7° | 179.9° |
| CL1 | C24 | C18 | C17 | 1.0° | 0.6° |
| CL1 | C24 | C23 | H44 | 1.7° | 0.2° |
| C24 | C18 | C19 | C21 | 0.5° | 0.6° |
| C24 | C18 | C17 | N16 | 107.0° | 90.0° |
| C24 | C18 | C19 | C17 | 179.7° | 179.4° |
| C24 | C18 | C19 | F20 | 178.1° | 179.4° |
| C24 | C18 | C17 | H40 | 13.4° | 30.0° |
| C24 | C18 | C17 | H41 | 132.5° | 150.1° |
| C18 | C24 | C23 | H44 | 179.0° | 179.6° |
| C21 | C19 | C18 | F20 | 177.6° | 180.0° |
| C21 | C19 | C18 | C17 | 179.9° | 180.0° |
| C19 | C21 | C22 | H43 | 178.9° | 180.0° |
| C15 | N16 | C17 | C18 | 93.1° | 125.0° |
| C15 | N16 | C17 | H40 | 146.4° | 115.0° |
| C15 | N16 | C17 | H41 | 27.3° | 5.0° |
| N16 | C15 | C14 | H38 | 179.9° | 179.9° |
| N16 | C17 | C18 | C19 | 72.6° | 89.4° |
| N16 | C17 | C18 | H40 | 120.4° | 120.0° |
| N16 | C17 | C18 | H41 | 120.5° | 120.0° |
| C17 | N16 | C15 | H39 | 0.8° | 0.0° |
| N16 | C17 | H40 | H41 | 118.6° | 120.0° |
| C19 | C18 | C17 | H40 | 166.9° | 150.6° |
| C19 | C18 | C17 | H41 | 47.8° | 30.6° |
| C18 | C19 | C21 | H42 | 179.3° | 180.0° |
| C17 | C18 | C19 | F20 | 2.2° | 0.0° |
| C18 | C17 | H40 | H41 | 118.7° | 120.0° |
| F20 | C19 | C21 | H42 | 1.7° | 0.0° |
| H39 | C15 | C14 | H38 | 0.1° | 0.1° |
| H42 | C21 | C22 | H43 | 1.1° | 0.3° |
| H43 | C22 | C23 | H44 | 1.3° | 0.1° |
| H31 | C01 | H30 | H29 | 120.0° | 120.0° |
