# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 15:10:44 2022
#   Inital geometry file: a 217 line input string
#   Ligand name: ~{N}-[3,5-bis[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)(C=O)C(=O)Nc1cc(CN2CCN(CC2)Cc3ccc(Br)cc3)cc(CN4CCN(CC4)Cc5ccc(Br)cc5)c1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 QXH  QXH  ~{N}-[3,5-bis[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide  ligand  93  46  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QXH
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 QXH  C10  C   CR6   0   0.141  -29.3588  17.1009   -4.5848
 QXH  C13  C   CR16  0  -0.438  -30.7891  14.7668   -4.9922
 QXH  C14  C   CH2   0  -0.346  -28.6260  18.3976   -4.3602
 QXH  N16  N   NT    0  -0.416  -27.5309  18.5863   -5.2910
 QXH  C17  C   CH2   0  -0.284  -27.0416  19.9515   -5.2594
 QXH  C18  C   CH2   0  -0.287  -25.9174  20.1437   -6.2585
 QXH  N19  N   NT    0  -0.423  -24.8340  19.2278   -5.9650
 QXH  C20  C   CH2   0  -0.286  -25.3128  17.8612   -6.0257
 QXH  C21  C   CH2   0  -0.279  -26.4469  17.6546   -5.0403
 QXH  C22  C   CH2   0  -0.314  -23.6681  19.4494   -6.7885
 QXH  C1   C   CT    0  -0.326  -32.1268  15.3582   -9.5399
 QXH  C2   C   CH2   0  -0.406  -33.5636  15.8868   -9.3603
 QXH  C3   C   CH3   0  -0.676  -34.6346  15.3078  -10.2755
 QXH  C4   C   CH2   0  -0.475  -32.0209  13.8116   -9.5283
 QXH  C5   C   CH3   0  -0.681  -32.2311  13.1202  -10.8740
 QXH  C6   C   C     0   0.586  -31.2811  15.9895   -8.4264
 QXH  C7   C   C1    0   0.198  -31.4652  15.8705  -10.8088
 QXH  O8   O   O     0  -0.357  -31.9801  16.5936  -11.6194
 QXH  N9   N   NH1   0  -0.751  -31.3584  15.3892   -7.2177
 QXH  O10  O   O     0  -0.452  -30.6168  16.9860   -8.6584
 QXH  C8   C   CR6   0   0.414  -30.6882  15.7041   -6.0265
 QXH  C9   C   CR16  0  -0.371  -29.9653  16.8733   -5.8193
 QXH  C11  C   CR16  0  -0.368  -29.4516  16.1569   -3.5762
 QXH  C12  C   CR6   0   0.118  -30.1697  14.9787   -3.7736
 QXH  C23  C   CR6   0   0.090  -22.4316  18.7956   -6.2246
 QXH  C24  C   CR16  0  -0.278  -22.1955  18.7825   -4.8521
 QXH  C25  C   CR16  0  -0.212  -21.0397  18.2256   -4.3272
 QXH  C26  C   CR6   0  -0.125  -20.1025  17.6758   -5.1906
 QXH  C27  C   CR16  0  -0.212  -20.3119  17.6711   -6.5603
 QXH  C28  C   CR16  0  -0.306  -21.4794  18.2298   -7.0644
 QXH  BR1  BR  BR    0  -0.056  -18.5243  16.9116   -4.4839
 QXH  C33  C   CH2   0  -0.315  -30.2247  13.9226   -2.6985
 QXH  N34  N   NT    0  -0.422  -30.2897  14.4835   -1.3682
 QXH  C35  C   CH2   0  -0.287  -31.5665  15.1144   -1.0964
 QXH  C36  C   CH2   0  -0.283  -31.5559  15.7698    0.2699
 QXH  N37  N   NT    0  -0.421  -31.2428  14.8003    1.3026
 QXH  C38  C   CH2   0  -0.285  -29.9695  14.1620    1.0246
 QXH  C39  C   CH2   0  -0.283  -29.9849  13.5066   -0.3421
 QXH  C40  C   CH2   0  -0.318  -31.2775  15.3959    2.6200
 QXH  C41  C   CR6   0   0.091  -31.2715  14.3728    3.7258
 QXH  C42  C   CR16  0  -0.279  -32.0375  13.2140    3.6313
 QXH  C43  C   CR16  0  -0.212  -32.0710  12.2901    4.6647
 QXH  C44  C   CR6   0  -0.126  -31.3281  12.5323    5.8120
 QXH  C45  C   CR16  0  -0.210  -30.5556  13.6756    5.9328
 QXH  C46  C   CR16  0  -0.306  -30.5317  14.5847    4.8831
 QXH  BR2  BR  BR    0  -0.055  -31.3629  11.2792    7.2278
 QXH  H1   H   HCR6  0   0.261  -31.3597  13.8570   -5.1496
 QXH  H2   H   HCH2  0   0.215  -28.2851  18.4485   -3.3121
 QXH  H3   H   HCH2  0   0.249  -29.3264  19.2268   -4.4975
 QXH  H5   H   HCH2  0   0.191  -26.6764  20.2311   -4.2563
 QXH  H6   H   HCH2  0   0.237  -27.8616  20.6297   -5.5074
 QXH  H7   H   HCH2  0   0.239  -25.5499  21.1699   -6.1879
 QXH  H8   H   HCH2  0   0.193  -26.3094  20.0058   -7.2803
 QXH  H10  H   HCH2  0   0.197  -25.6556  17.6027   -7.0422
 QXH  H11  H   HCH2  0   0.241  -24.5011  17.1759   -5.7735
 QXH  H12  H   HCH2  0   0.240  -26.8185  16.6323   -5.1368
 QXH  H13  H   HCH2  0   0.191  -26.0561  17.7618   -4.0133
 QXH  H14  H   HCH2  0   0.216  -23.8143  19.1172   -7.8296
 QXH  H15  H   HCH2  0   0.256  -23.4931  20.5289   -6.8383
 QXH  H16  H   HCH2  0   0.243  -33.5497  16.9743   -9.4647
 QXH  H17  H   HCH2  0   0.241  -33.8655  15.6920   -8.3278
 QXH  H18  H   HCH3  0   0.240  -35.5834  15.8064  -10.0747
 QXH  H19  H   HCH3  0   0.229  -34.4068  15.4495  -11.3303
 QXH  H20  H   HCH3  0   0.227  -34.7896  14.2439  -10.0983
 QXH  H21  H   HCH2  0   0.256  -32.7459  13.4182   -8.8101
 QXH  H22  H   HCH2  0   0.258  -31.0348  13.5209   -9.1573
 QXH  H23  H   HCH3  0   0.247  -32.2203  12.0400  -10.7299
 QXH  H24  H   HCH3  0   0.243  -33.1781  13.3785  -11.3416
 QXH  H25  H   HCH3  0   0.232  -31.4350  13.3513  -11.5827
 QXH  H26  H   H     0   0.212  -30.4339  15.4983  -10.9580
 QXH  H27  H   HNH1  0   0.426  -31.9360  14.5629   -7.1632
 QXH  H28  H   HCR6  0   0.268  -29.8720  17.6195   -6.5917
 QXH  H29  H   HCR6  0   0.238  -28.9744  16.3362   -2.6204
 QXH  H30  H   HCR6  0   0.254  -22.9321  19.2030   -4.1800
 QXH  H31  H   HCR6  0   0.275  -20.8791  18.2259   -3.2572
 QXH  H32  H   HCR6  0   0.276  -19.5873  17.2358   -7.2354
 QXH  H33  H   HCR6  0   0.259  -21.6451  18.2178   -8.1353
 QXH  H34  H   HCH2  0   0.214  -31.0598  13.2310   -2.9017
 QXH  H35  H   HCH2  0   0.255  -29.3133  13.3195   -2.7633
 QXH  H37  H   HCH2  0   0.242  -31.7629  15.8772   -1.8522
 QXH  H38  H   HCH2  0   0.196  -32.3940  14.3858   -1.1475
 QXH  H39  H   HCH2  0   0.193  -30.8361  16.6065    0.2626
 QXH  H40  H   HCH2  0   0.238  -32.5417  16.1961    0.4699
 QXH  H42  H   HCH2  0   0.242  -29.7725  13.3995    1.7805
 QXH  H43  H   HCH2  0   0.195  -29.1382  14.8866    1.0703
 QXH  H44  H   HCH2  0   0.192  -30.7093  12.6739   -0.3375
 QXH  H45  H   HCH2  0   0.238  -29.0010  13.0757   -0.5410
 QXH  H46  H   HCH2  0   0.216  -30.4486  16.1061    2.7777
 QXH  H47  H   HCH2  0   0.257  -32.1977  15.9843    2.6975
 QXH  H48  H   HCR6  0   0.254  -32.6107  13.0234    2.7329
 QXH  H49  H   HCR6  0   0.275  -32.6717  11.3954    4.5686
 QXH  H50  H   HCR6  0   0.276  -29.9698  13.8641    6.8226
 QXH  H51  H   HCR6  0   0.259  -29.9200  15.4743    4.9753

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 QXH  O8   C7   double    1.202  0.020  1.202
 QXH  C7   C1   single    1.520  0.020  1.520
 QXH  C5   C4   single    1.527  0.020  1.527
 QXH  C3   C2   single    1.523  0.020  1.523
 QXH  C1   C2   single    1.541  0.020  1.541
 QXH  C1   C4   single    1.550  0.020  1.550
 QXH  C1   C6   single    1.534  0.020  1.534
 QXH  O10  C6   double    1.220  0.020  1.220
 QXH  C6   N9   single    1.352  0.020  1.352
 QXH  C18  N19  single    1.449  0.020  1.449
 QXH  C18  C17  single    1.516  0.020  1.516
 QXH  C22  N19  single    1.445  0.020  1.445
 QXH  C22  C23  single    1.508  0.020  1.508
 QXH  N9   C8   single    1.403  0.020  1.403
 QXH  C20  N19  single    1.449  0.020  1.449
 QXH  C20  C21  single    1.517  0.020  1.517
 QXH  C17  N16  single    1.451  0.020  1.451
 QXH  C28  C23  aromatic  1.390  0.020  1.390
 QXH  C28  C27  aromatic  1.389  0.020  1.389
 QXH  N16  C21  single    1.451  0.020  1.451
 QXH  N16  C14  single    1.450  0.020  1.450
 QXH  C9   C8   aromatic  1.390  0.020  1.390
 QXH  C9   C10  aromatic  1.394  0.020  1.394
 QXH  C23  C24  aromatic  1.393  0.020  1.393
 QXH  C8   C13  aromatic  1.399  0.020  1.399
 QXH  C27  C26  aromatic  1.386  0.020  1.386
 QXH  C14  C10  single    1.506  0.020  1.506
 QXH  C10  C11  aromatic  1.385  0.020  1.385
 QXH  C13  C12  aromatic  1.383  0.020  1.383
 QXH  C24  C25  aromatic  1.386  0.020  1.386
 QXH  C26  C25  aromatic  1.388  0.020  1.388
 QXH  C26  BR1  single    1.891  0.020  1.891
 QXH  C11  C12  aromatic  1.394  0.020  1.394
 QXH  C12  C33  single    1.508  0.020  1.508
 QXH  C33  N34  single    1.445  0.020  1.445
 QXH  C35  N34  single    1.450  0.020  1.450
 QXH  C35  C36  single    1.515  0.020  1.515
 QXH  N34  C39  single    1.449  0.020  1.449
 QXH  C36  N37  single    1.451  0.020  1.451
 QXH  C39  C38  single    1.516  0.020  1.516
 QXH  N37  C38  single    1.451  0.020  1.451
 QXH  N37  C40  single    1.446  0.020  1.446
 QXH  C40  C41  single    1.507  0.020  1.507
 QXH  C42  C41  aromatic  1.392  0.020  1.392
 QXH  C42  C43  aromatic  1.387  0.020  1.387
 QXH  C41  C46  aromatic  1.390  0.020  1.390
 QXH  C43  C44  aromatic  1.388  0.020  1.388
 QXH  C46  C45  aromatic  1.389  0.020  1.389
 QXH  C44  C45  aromatic  1.385  0.020  1.385
 QXH  C44  BR2  single    1.891  0.020  1.891
 QXH  C13  H1   single    0.930  0.020  1.080
 QXH  C14  H2   single    0.970  0.020  1.090
 QXH  C14  H3   single    0.970  0.020  1.090
 QXH  C17  H5   single    0.970  0.020  1.090
 QXH  C17  H6   single    0.970  0.020  1.090
 QXH  C18  H7   single    0.970  0.020  1.090
 QXH  C18  H8   single    0.970  0.020  1.090
 QXH  C20  H10  single    0.970  0.020  1.090
 QXH  C20  H11  single    0.970  0.020  1.090
 QXH  C21  H12  single    0.970  0.020  1.090
 QXH  C21  H13  single    0.970  0.020  1.090
 QXH  C22  H14  single    0.970  0.020  1.090
 QXH  C22  H15  single    0.970  0.020  1.090
 QXH  C2   H16  single    0.970  0.020  1.090
 QXH  C2   H17  single    0.970  0.020  1.090
 QXH  C3   H18  single    0.970  0.020  1.090
 QXH  C3   H19  single    0.970  0.020  1.090
 QXH  C3   H20  single    0.970  0.020  1.090
 QXH  C4   H21  single    0.970  0.020  1.090
 QXH  C4   H22  single    0.970  0.020  1.090
 QXH  C5   H23  single    0.970  0.020  1.090
 QXH  C5   H24  single    0.970  0.020  1.090
 QXH  C5   H25  single    0.970  0.020  1.090
 QXH  C7   H26  single    0.930  0.020  1.080
 QXH  N9   H27  single    0.860  0.020  1.020
 QXH  C9   H28  single    0.930  0.020  1.080
 QXH  C11  H29  single    0.930  0.020  1.080
 QXH  C24  H30  single    0.930  0.020  1.080
 QXH  C25  H31  single    0.930  0.020  1.080
 QXH  C27  H32  single    0.930  0.020  1.080
 QXH  C28  H33  single    0.930  0.020  1.080
 QXH  C33  H34  single    0.970  0.020  1.090
 QXH  C33  H35  single    0.970  0.020  1.090
 QXH  C35  H37  single    0.970  0.020  1.090
 QXH  C35  H38  single    0.970  0.020  1.090
 QXH  C36  H39  single    0.970  0.020  1.090
 QXH  C36  H40  single    0.970  0.020  1.090
 QXH  C38  H42  single    0.970  0.020  1.090
 QXH  C38  H43  single    0.970  0.020  1.090
 QXH  C39  H44  single    0.970  0.020  1.090
 QXH  C39  H45  single    0.970  0.020  1.090
 QXH  C40  H46  single    0.970  0.020  1.090
 QXH  C40  H47  single    0.970  0.020  1.090
 QXH  C42  H48  single    0.930  0.020  1.080
 QXH  C43  H49  single    0.930  0.020  1.080
 QXH  C45  H50  single    0.930  0.020  1.080
 QXH  C46  H51  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 QXH  C11  C10  C9   120.30  3.000
 QXH  C11  C10  C14  120.73  3.000
 QXH  C9   C10  C14  118.96  3.000
 QXH  H1   C13  C12  119.44  3.000
 QXH  H1   C13  C8   119.48  3.000
 QXH  C12  C13  C8   121.08  3.000
 QXH  H3   C14  H2   106.38  3.000
 QXH  H3   C14  N16  107.72  3.000
 QXH  H2   C14  N16  111.75  3.000
 QXH  H3   C14  C10  108.80  3.000
 QXH  H2   C14  C10  109.37  3.000
 QXH  N16  C14  C10  112.57  3.000
 QXH  C21  N16  C17  110.40  3.000
 QXH  C21  N16  C14  111.70  3.000
 QXH  C17  N16  C14  111.31  3.000
 QXH  H6   C17  H5   107.30  3.000
 QXH  H6   C17  C18  109.16  3.000
 QXH  H5   C17  C18  108.75  3.000
 QXH  H6   C17  N16  109.03  3.000
 QXH  H5   C17  N16  111.71  3.000
 QXH  C18  C17  N16  110.79  3.000
 QXH  H8   C18  H7   107.27  3.000
 QXH  H8   C18  N19  111.98  3.000
 QXH  H7   C18  N19  109.23  3.000
 QXH  H8   C18  C17  109.34  3.000
 QXH  H7   C18  C17  109.02  3.000
 QXH  N19  C18  C17  109.93  3.000
 QXH  C22  N19  C20  112.80  3.000
 QXH  C20  N19  C18  109.91  3.000
 QXH  C22  N19  C18  113.03  3.000
 QXH  H11  C20  H10  107.26  3.000
 QXH  H11  C20  C21  108.68  3.000
 QXH  H10  C20  C21  109.53  3.000
 QXH  H11  C20  N19  109.67  3.000
 QXH  H10  C20  N19  111.23  3.000
 QXH  C21  C20  N19  110.39  3.000
 QXH  H13  C21  H12  107.08  3.000
 QXH  H13  C21  C20  109.05  3.000
 QXH  H12  C21  C20  108.94  3.000
 QXH  H13  C21  N16  111.27  3.000
 QXH  H12  C21  N16  109.37  3.000
 QXH  C20  C21  N16  111.03  3.000
 QXH  H15  C22  H14  105.98  3.000
 QXH  H15  C22  C23  108.27  3.000
 QXH  H14  C22  C23  109.34  3.000
 QXH  H15  C22  N19  107.83  3.000
 QXH  H14  C22  N19  112.65  3.000
 QXH  C23  C22  N19  112.47  3.000
 QXH  C7   C1   C6   103.13  3.000
 QXH  C6   C1   C4   111.56  3.000
 QXH  C7   C1   C4   108.23  3.000
 QXH  C6   C1   C2   106.75  3.000
 QXH  C4   C1   C2   113.89  3.000
 QXH  C7   C1   C2   112.79  3.000
 QXH  H17  C2   H16  105.73  3.000
 QXH  H17  C2   C3   107.79  3.000
 QXH  H16  C2   C3   109.26  3.000
 QXH  H17  C2   C1   107.84  3.000
 QXH  H16  C2   C1   108.57  3.000
 QXH  C3   C2   C1   117.07  3.000
 QXH  H20  C3   H19  108.32  3.000
 QXH  H20  C3   H18  107.03  3.000
 QXH  H19  C3   H18  107.52  3.000
 QXH  H20  C3   C2   111.93  3.000
 QXH  H19  C3   C2   112.68  3.000
 QXH  H18  C3   C2   109.11  3.000
 QXH  H22  C4   H21  106.23  3.000
 QXH  H22  C4   C5   107.63  3.000
 QXH  H21  C4   C5   108.93  3.000
 QXH  H22  C4   C1   109.24  3.000
 QXH  H21  C4   C1   108.57  3.000
 QXH  C5   C4   C1   115.82  3.000
 QXH  H25  C5   H24  107.81  3.000
 QXH  H25  C5   H23  106.78  3.000
 QXH  H24  C5   H23  107.52  3.000
 QXH  H25  C5   C4   112.09  3.000
 QXH  H24  C5   C4   113.03  3.000
 QXH  H23  C5   C4   109.32  3.000
 QXH  O10  C6   N9   124.33  3.000
 QXH  N9   C6   C1   115.77  3.000
 QXH  O10  C6   C1   119.89  3.000
 QXH  H26  C7   O8   120.71  3.000
 QXH  H26  C7   C1   113.88  3.000
 QXH  O8   C7   C1   125.40  3.000
 QXH  H27  N9   C8   114.29  3.000
 QXH  H27  N9   C6   116.39  3.000
 QXH  C8   N9   C6   129.22  3.000
 QXH  C9   C8   N9   124.33  3.000
 QXH  C9   C8   C13  119.38  3.000
 QXH  N9   C8   C13  116.28  3.000
 QXH  H28  C9   C8   121.35  3.000
 QXH  H28  C9   C10  118.94  3.000
 QXH  C8   C9   C10  119.71  3.000
 QXH  H29  C11  C12  119.46  3.000
 QXH  H29  C11  C10  120.03  3.000
 QXH  C12  C11  C10  120.51  3.000
 QXH  C33  C12  C11  120.65  3.000
 QXH  C33  C12  C13  120.30  3.000
 QXH  C11  C12  C13  119.01  3.000
 QXH  C28  C23  C24  118.39  3.000
 QXH  C24  C23  C22  120.77  3.000
 QXH  C28  C23  C22  120.81  3.000
 QXH  H30  C24  C25  119.24  3.000
 QXH  H30  C24  C23  119.54  3.000
 QXH  C25  C24  C23  121.22  3.000
 QXH  H31  C25  C26  121.01  3.000
 QXH  H31  C25  C24  119.87  3.000
 QXH  C26  C25  C24  119.12  3.000
 QXH  BR1  C26  C27  119.63  3.000
 QXH  BR1  C26  C25  119.42  3.000
 QXH  C27  C26  C25  120.95  3.000
 QXH  H32  C27  C28  119.89  3.000
 QXH  H32  C27  C26  121.13  3.000
 QXH  C28  C27  C26  118.97  3.000
 QXH  H33  C28  C27  118.86  3.000
 QXH  H33  C28  C23  119.79  3.000
 QXH  C27  C28  C23  121.35  3.000
 QXH  H35  C33  H34  105.90  3.000
 QXH  H35  C33  N34  107.80  3.000
 QXH  H34  C33  N34  112.26  3.000
 QXH  H35  C33  C12  108.25  3.000
 QXH  H34  C33  C12  109.59  3.000
 QXH  N34  C33  C12  112.71  3.000
 QXH  C39  N34  C35  110.23  3.000
 QXH  C39  N34  C33  112.38  3.000
 QXH  C35  N34  C33  112.40  3.000
 QXH  H38  C35  H37  107.12  3.000
 QXH  H38  C35  C36  109.42  3.000
 QXH  H37  C35  C36  108.86  3.000
 QXH  H38  C35  N34  111.36  3.000
 QXH  H37  C35  N34  109.44  3.000
 QXH  C36  C35  N34  110.55  3.000
 QXH  H40  C36  H39  107.09  3.000
 QXH  H40  C36  N37  108.98  3.000
 QXH  H39  C36  N37  111.75  3.000
 QXH  H40  C36  C35  109.12  3.000
 QXH  H39  C36  C35  109.05  3.000
 QXH  N37  C36  C35  110.76  3.000
 QXH  C40  N37  C38  112.13  3.000
 QXH  C40  N37  C36  111.60  3.000
 QXH  C38  N37  C36  110.30  3.000
 QXH  H43  C38  H42  107.10  3.000
 QXH  H43  C38  C39  109.20  3.000
 QXH  H42  C38  C39  108.91  3.000
 QXH  H43  C38  N37  111.35  3.000
 QXH  H42  C38  N37  109.44  3.000
 QXH  C39  C38  N37  110.73  3.000
 QXH  H45  C39  H44  107.11  3.000
 QXH  H45  C39  C38  109.00  3.000
 QXH  H44  C39  C38  109.21  3.000
 QXH  H45  C39  N34  109.05  3.000
 QXH  H44  C39  N34  111.94  3.000
 QXH  C38  C39  N34  110.43  3.000
 QXH  H47  C40  H46  105.99  3.000
 QXH  H47  C40  C41  108.44  3.000
 QXH  H46  C40  C41  109.22  3.000
 QXH  H47  C40  N37  107.82  3.000
 QXH  H46  C40  N37  112.17  3.000
 QXH  C41  C40  N37  112.89  3.000
 QXH  C46  C41  C42  118.44  3.000
 QXH  C46  C41  C40  120.65  3.000
 QXH  C42  C41  C40  120.88  3.000
 QXH  H48  C42  C43  119.23  3.000
 QXH  H48  C42  C41  119.61  3.000
 QXH  C43  C42  C41  121.15  3.000
 QXH  H49  C43  C44  120.98  3.000
 QXH  H49  C43  C42  119.89  3.000
 QXH  C44  C43  C42  119.13  3.000
 QXH  BR2  C44  C45  119.47  3.000
 QXH  BR2  C44  C43  119.56  3.000
 QXH  C45  C44  C43  120.97  3.000
 QXH  H50  C45  C46  119.88  3.000
 QXH  H50  C45  C44  121.17  3.000
 QXH  C46  C45  C44  118.95  3.000
 QXH  H51  C46  C45  118.87  3.000
 QXH  H51  C46  C41  119.77  3.000
 QXH  C45  C46  C41  121.36  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 QXH  CONST_01  C13  C8   C9   C10     0.00   0.0  0
 QXH  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 QXH  CONST_03  C11  C10  C9   C8      0.00   0.0  0
 QXH  CONST_04  C11  C12  C13  C8      0.00   0.0  0
 QXH  CONST_05  C12  C13  C8   C9      0.00   0.0  0
 QXH  CONST_06  C12  C11  C10  C9      0.00   0.0  0
 QXH  CONST_07  C26  C27  C28  C23     0.00   0.0  0
 QXH  CONST_08  C26  C25  C24  C23     0.00   0.0  0
 QXH  CONST_09  C27  C28  C23  C24     0.00   0.0  0
 QXH  CONST_10  C27  C26  C25  C24     0.00   0.0  0
 QXH  CONST_11  C28  C23  C24  C25     0.00   0.0  0
 QXH  CONST_12  C28  C27  C26  C25     0.00   0.0  0
 QXH  CONST_13  C44  C43  C42  C41     0.00   0.0  0
 QXH  CONST_14  C44  C45  C46  C41     0.00   0.0  0
 QXH  CONST_15  C45  C46  C41  C42     0.00   0.0  0
 QXH  CONST_16  C45  C44  C43  C42     0.00   0.0  0
 QXH  CONST_17  C46  C41  C42  C43     0.00   0.0  0
 QXH  CONST_18  C46  C45  C44  C43     0.00   0.0  0
 QXH  CONST_19  N9   C8   C9   C10   180.00   0.0  0
 QXH  CONST_20  C33  C12  C11  C10   180.00   0.0  0
 QXH  CONST_21  C8   C9   C10  C14   180.00   0.0  0
 QXH  CONST_22  C12  C11  C10  C14   180.00   0.0  0
 QXH  CONST_23  C27  C28  C23  C22   180.00   0.0  0
 QXH  CONST_24  C25  C24  C23  C22   180.00   0.0  0
 QXH  CONST_25  C12  C13  C8   N9    180.00   0.0  0
 QXH  CONST_26  C33  C12  C13  C8    180.00   0.0  0
 QXH  CONST_27  BR1  C26  C25  C24   180.00   0.0  0
 QXH  CONST_28  BR1  C26  C27  C28   180.00   0.0  0
 QXH  CONST_29  C43  C42  C41  C40   180.00   0.0  0
 QXH  CONST_30  C45  C46  C41  C40   180.00   0.0  0
 QXH  CONST_31  BR2  C44  C43  C42   180.00   0.0  0
 QXH  CONST_32  BR2  C44  C45  C46   180.00   0.0  0
 QXH  CONST_33  H28  C9   C8   C13   180.00   0.0  0
 QXH  CONST_34  H29  C11  C12  C13   180.00   0.0  0
 QXH  CONST_35  H1   C13  C8   C9    180.00   0.0  0
 QXH  CONST_36  H32  C27  C28  C23   180.00   0.0  0
 QXH  CONST_37  H31  C25  C24  C23   180.00   0.0  0
 QXH  CONST_38  H33  C28  C23  C24   180.00   0.0  0
 QXH  CONST_39  H30  C24  C25  C26   180.00   0.0  0
 QXH  CONST_40  H49  C43  C42  C41   180.00   0.0  0
 QXH  CONST_41  H50  C45  C46  C41   180.00   0.0  0
 QXH  CONST_42  H51  C46  C41  C42   180.00   0.0  0
 QXH  CONST_43  H48  C42  C43  C44   180.00   0.0  0
 QXH  CONST_44  C6   N9   C8   C13   180.00   0.0  0
 QXH  CONST_45  C9   C8   N9   C6      0.00   0.0  0
 QXH  CONST_46  H27  N9   C8   C13     0.00   0.0  0
 QXH  CONST_47  C8   N9   C6   C1    180.00   0.0  0
 QXH  CONST_48  C8   N9   C6   O10     0.00   0.0  0
 QXH  Var_01    N19  C18  C17  N16   -58.49  30.0  1
 QXH  Var_02    N19  C20  C21  N16    57.01  30.0  1
 QXH  Var_03    C20  N19  C18  C17    59.17  30.0  1
 QXH  Var_04    C20  C21  N16  C17   -55.83  30.0  1
 QXH  Var_05    C21  C20  N19  C18   -58.53  30.0  1
 QXH  Var_06    C21  N16  C17  C18    56.60  30.0  1
 QXH  Var_07    N37  C36  C35  N34   -57.39  30.0  1
 QXH  Var_08    N37  C38  C39  N34    57.65  30.0  1
 QXH  Var_09    C38  C39  N34  C35   -57.77  30.0  1
 QXH  Var_10    C38  N37  C36  C35    56.84  30.0  1
 QXH  Var_11    C39  N34  C35  C36    57.68  30.0  1
 QXH  Var_12    C39  C38  N37  C36   -56.99  30.0  1
 QXH  Var_13    C17  N16  C14  C10   166.96  30.0  1
 QXH  Var_14    N34  C33  C12  C13  -145.38  30.0  2
 QXH  Var_15    C9   C10  C14  N16   -59.95  30.0  2
 QXH  Var_16    C23  C22  N19  C18   163.04  30.0  2
 QXH  Var_17    C28  C23  C22  N19   143.64  30.0  2
 QXH  Var_18    C35  N34  C33  C12    70.40  30.0  3
 QXH  Var_19    C41  C40  N37  C36   166.84  30.0  3
 QXH  Var_20    C42  C41  C40  N37   -41.64  30.0  2
 QXH  Var_21    O8   C7   C1   C2     -1.10  30.0  2
 QXH  Var_22    C5   C4   C1   C2     86.74  30.0  3
 QXH  Var_23    O10  C6   C1   C2    -97.34  30.0  3
 QXH  Var_24    C7   C1   C2   C3     72.73  30.0  3
 QXH  Var_25    H18  C3   C2   C1   -177.06  30.0  3
 QXH  Var_26    H23  C5   C4   C1   -175.13  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 QXH  plan-1  C10  0.020
 QXH  plan-1  C13  0.020
 QXH  plan-1  C14  0.020
 QXH  plan-1  N9   0.020
 QXH  plan-1  C8   0.020
 QXH  plan-1  C9   0.020
 QXH  plan-1  C11  0.020
 QXH  plan-1  C12  0.020
 QXH  plan-1  C33  0.020
 QXH  plan-1  H1   0.020
 QXH  plan-1  H28  0.020
 QXH  plan-1  H29  0.020
 QXH  plan-2  C22  0.020
 QXH  plan-2  C23  0.020
 QXH  plan-2  C24  0.020
 QXH  plan-2  C25  0.020
 QXH  plan-2  C26  0.020
 QXH  plan-2  C27  0.020
 QXH  plan-2  C28  0.020
 QXH  plan-2  BR1  0.020
 QXH  plan-2  H30  0.020
 QXH  plan-2  H31  0.020
 QXH  plan-2  H32  0.020
 QXH  plan-2  H33  0.020
 QXH  plan-3  C1   0.020
 QXH  plan-3  C6   0.020
 QXH  plan-3  N9   0.020
 QXH  plan-3  O10  0.020
 QXH  plan-3  C8   0.020
 QXH  plan-3  H27  0.020
 QXH  plan-4  C40  0.020
 QXH  plan-4  C41  0.020
 QXH  plan-4  C42  0.020
 QXH  plan-4  C43  0.020
 QXH  plan-4  C44  0.020
 QXH  plan-4  C45  0.020
 QXH  plan-4  C46  0.020
 QXH  plan-4  BR2  0.020
 QXH  plan-4  H48  0.020
 QXH  plan-4  H49  0.020
 QXH  plan-4  H50  0.020
 QXH  plan-4  H51  0.020
 QXH  plan-5  C1   0.020
 QXH  plan-5  C7   0.020
 QXH  plan-5  O8   0.020
 QXH  plan-5  H26  0.020

