| Parameter | HF/3-21G* | DFT/3-21G* |
| Bond Length (Å) |
|
|
| R (1,2) | 1.4298 | 1.43491 |
| R (1,12) | 1.3315 | 1.3538 |
| R (1,18) | 1.488 | 1.4496 |
| R (2,7) | 1.1984 | 1.2239 |
| R (3,4) | 1.3824 | 1.3649 |
| R (3,8) | 1.2028 | 1.2337 |
| R (4,9) | 1.2179 | 1.2514 |
| R (5,6) | 1.3416 | 1.3143 |
| R (5,10) | 1.2273 | 1.2693 |
| R (6,11) | 1.2346 | 1.2821 |
| R (7,8) | 1.3764 | 1.3665 |
| R (9,10) | 1.3627 | 1.3437 |
| R (11,12) | 1.3409 | 1.2946 |
| R (13,14) | 1.3802 | 1.3858 |
| R (13,18) | 1.3387 | 1.3708 |
| R (13,20) | 1.0686 | 1.0812 |
| Bond angle (˚) |
|
|
| A (2,1,12) | 125.61 | 123.01 |
| A (2,1,18) | 115.69 | 117.06 |
| A (12,1,18) | 118.68 | 119.92 |
| A (1,2,7) | 162.84 | 155.94 |
| A (4,3,8) | 159.10 | 163.06 |
| A (3,4,9) | 129.10 | 128.60 |
| A (6,5,10) | 168.87 | 170.24 |
| A (5,6,11) | 142.97 | 138.75 |
| A (2,7,8) | 164.40 | 167.89 |
| A (3,8,7) | 146.21 | 143.02 |
| A (4,9,10) | 160.56 | 163.64 |
| A (5,10,9) | 131.72 | 128.29 |
| A (1,12,11) | 128.36 | 138.44 |
| A (14,13,18) | 121.76 | 121.74 |
| A (14,13,20) | 122.58 | 122.51 |
| A (18,13,20) | 115.63 | 115.73 |
| A (13,14,15) | 118.13 | 118.99 |