# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 20:24:24 2022
#   Inital geometry file: a 215 line input string
#   Ligand name: 2-[(5~{S},10~{S})-11-[3,5-bis(oxidanyl)phenyl]-10-methyl-undecan-5-yl]-5-[(2~{S},7~{R})-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@@H](F)CCCC[C@H](C)Cc1cc(O)c([C@@H](CCCC)CCCC[C@H](C)Cc2cc(O)cc(O)c2)c(O)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
 4PJ  4PJ  "2-[(5S,10S)-11-[3,5-bis(oxidanyl)phenyl]-10-methyl-undecan-5-yl]-5-[(2S,7R)-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol"  ligand  98  41  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4PJ
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
 4PJ  C10  C  CH2   0  -0.423  -0.3320  -0.9114  25.3316
 4PJ  C13  C  CH2   0  -0.492   0.8209  -1.2106  23.0653
 4PJ  C15  C  CR16  0  -0.487  -0.2757   0.8472  22.1324
 4PJ  C20  C  CH2   0  -0.408  -3.7800   1.2138  18.9010
 4PJ  C21  C  CH2   0  -0.427  -2.6023   1.6066  18.0053
 4PJ  C22  C  CH2   0  -0.421  -1.3978   0.6639  17.9684
 4PJ  C24  C  CH2   0  -0.402  -4.9783   1.3207  21.1126
 4PJ  C26  C  CH2   0  -0.443  -4.4097   2.7911  23.1241
 4PJ  C28  C  CH1   0  -0.237  -3.4117   3.9021  25.2060
 4PJ  C01  C  CH3   0  -0.659  -8.1151  -3.2641  29.5204
 4PJ  C02  C  CH2   0  -0.416  -7.8943  -1.9564  28.7739
 4PJ  C04  C  CH2   0  -0.478  -6.2135  -0.3060  27.8530
 4PJ  C05  C  CH1   0   0.195  -4.7710   0.1100  27.6359
 4PJ  C07  C  CH2   0  -0.486  -3.9586  -0.8288  26.7689
 4PJ  C09  C  CH2   0  -0.423  -1.7836  -1.3035  25.5797
 4PJ  C11  C  CH1   0  -0.220   0.3906  -1.8839  24.3763
 4PJ  C12  C  CH3   0  -0.664   1.5933  -2.5438  25.0423
 4PJ  C14  C  CR6   0   0.157  -0.3050  -0.5221  22.3444
 4PJ  C16  C  CR6   0   0.358  -1.3350   1.4896  21.4929
 4PJ  C18  C  CR6   0  -0.070  -2.4712   0.7963  21.0642
 4PJ  C19  C  CH1   0  -0.295  -3.6250   1.5176  20.3997
 4PJ  C23  C  CH3   0  -0.667  -1.7284  -0.7436  17.4899
 4PJ  C27  C  CH2   0  -0.410  -4.4575   2.9382  24.6434
 4PJ  C29  C  CH3   0  -0.658  -3.4525   3.9264  26.7288
 4PJ  C30  C  CH2   0  -0.510  -3.5583   5.3157  24.6219
 4PJ  C31  C  CR6   0   0.170  -2.3630   6.1838  24.8996
 4PJ  C32  C  CR16  0  -0.477  -2.4014   7.1623  25.8881
 4PJ  C33  C  CR6   0   0.385  -1.2700   7.9315  26.1479
 4PJ  C35  C  CR16  0  -0.486  -0.0984   7.7312  25.4250
 4PJ  C36  C  CR6   0   0.385  -0.0681   6.7523  24.4368
 4PJ  C38  C  CR16  0  -0.423  -1.1960   5.9811  24.1712
 4PJ  C39  C  CR6   0   0.363  -2.4684  -0.5881  21.2773
 4PJ  C41  C  CR16  0  -0.471  -1.4081  -1.2393  21.8987
 4PJ  F06  F  F     0  -0.394  -4.1393   0.2382  28.8860
 4PJ  O17  O  OH1   0  -0.643  -1.2766   2.8232  21.2627
 4PJ  O34  O  OH1   0  -0.632  -1.2536   8.8901  27.0956
 4PJ  O37  O  OH1   0  -0.633   1.0374   6.5131  23.7027
 4PJ  O40  O  OH1   0  -0.633  -3.5438  -1.2887  20.8536
 4PJ  H1   H  HCH2  0   0.220   0.1936  -0.8737  26.2914
 4PJ  H2   H  HCH2  0   0.221  -0.2998   0.1095  24.9384
 4PJ  H3   H  HCH2  0   0.239   1.2661  -1.9681  22.4127
 4PJ  H4   H  HCH2  0   0.232   1.6100  -0.4828  23.2774
 4PJ  H5   H  HCR6  0   0.250   0.5806   1.4244  22.4670
 4PJ  H6   H  HCH2  0   0.217  -4.6540   1.7794  18.5612
 4PJ  H7   H  HCH2  0   0.219  -4.0406   0.1636  18.7527
 4PJ  H8   H  HCH2  0   0.212  -2.2616   2.6089  18.2842
 4PJ  H9   H  HCH2  0   0.210  -2.9779   1.6985  16.9807
 4PJ  H10  H  HCH2  0   0.223  -0.9193   0.6094  18.9470
 4PJ  H11  H  HCH2  0   0.213  -0.6543   1.0999  17.2946
 4PJ  H12  H  HCH2  0   0.211  -5.6640   2.0722  20.7062
 4PJ  H13  H  HCH2  0   0.221  -5.4061   0.3527  20.8477
 4PJ  H14  H  HCH2  0   0.230  -3.3742   2.9068  22.7946
 4PJ  H15  H  HCH2  0   0.212  -4.9670   3.6021  22.6446
 4PJ  H16  H  HCH1  0   0.217  -2.4305   3.5171  24.8996
 4PJ  H17  H  HCH3  0   0.225  -9.1768  -3.4847  29.6366
 4PJ  H18  H  HCH3  0   0.215  -7.6601  -4.1026  28.9899
 4PJ  H19  H  HCH3  0   0.215  -7.6737  -3.2278  30.5179
 4PJ  H20  H  HCH2  0   0.212  -8.3867  -1.1398  29.3107
 4PJ  H21  H  HCH2  0   0.211  -8.3769  -2.0082  27.7930
 4PJ  H22  H  HCH2  0   0.217  -5.9351  -2.4430  28.0518
 4PJ  H23  H  HCH2  0   0.215  -5.9364  -1.5766  29.5731
 4PJ  H25  H  HCH2  0   0.226  -6.6884  -0.3585  26.8683
 4PJ  H26  H  HCH1  0   0.210  -4.7585   1.1081  27.1875
 4PJ  H27  H  HCH2  0   0.225  -4.4828  -0.9172  25.8116
 4PJ  H28  H  HCH2  0   0.233  -3.9468  -1.8324  27.2045
 4PJ  H31  H  HCH2  0   0.219  -2.3120  -1.3497  24.6218
 4PJ  H32  H  HCH2  0   0.210  -1.8133  -2.3200  25.9882
 4PJ  H33  H  HCH1  0   0.225  -0.3122  -2.6827  24.1131
 4PJ  H34  H  HCH3  0   0.227   1.2988  -3.0651  25.9546
 4PJ  H35  H  HCH3  0   0.222   2.0679  -3.2712  24.3812
 4PJ  H36  H  HCH3  0   0.215   2.3458  -1.8001  25.3143
 4PJ  H37  H  HCH1  0   0.238  -3.4054   2.5853  20.4632
 4PJ  H38  H  HCH3  0   0.223  -0.8239  -1.3438  17.3839
 4PJ  H39  H  HCH3  0   0.220  -2.3837  -1.2665  18.1868
 4PJ  H40  H  HCH3  0   0.211  -2.2276  -0.7245  16.5186
 4PJ  H43  H  HCH2  0   0.209  -5.4600   3.2408  24.9655
 4PJ  H44  H  HCH2  0   0.226  -4.2799   1.9574  25.0974
 4PJ  H45  H  HCH3  0   0.231  -2.6845   4.5779  27.1472
 4PJ  H46  H  HCH3  0   0.211  -4.4212   4.2824  27.0882
 4PJ  H47  H  HCH3  0   0.231  -3.2930   2.9280  27.1398
 4PJ  H48  H  HCH2  0   0.234  -4.4645   5.7787  25.0243
 4PJ  H49  H  HCH2  0   0.254  -3.6943   5.2506  23.5401
 4PJ  H50  H  HCR6  0   0.255  -3.3120   7.3227  26.4559
 4PJ  H51  H  HCR6  0   0.268   0.7763   8.3373  25.6359
 4PJ  H52  H  HCR6  0   0.246  -1.1596   5.2247  23.3946
 4PJ  H53  H  HCR6  0   0.252  -1.4532  -2.3142  22.0451
 4PJ  H54  H  HOH1  0   0.474  -0.4638   3.1861  21.6320
 4PJ  H55  H  HOH1  0   0.472  -2.1132   8.9447  27.5282
 4PJ  H56  H  HOH1  0   0.471   1.7522   7.1037  23.9660
 4PJ  H57  H  HOH1  0   0.468  -3.4302  -2.2229  21.0619
 4PJ  C25  C  CH2   0  -0.432  -4.9495   1.4547  22.6310
 4PJ  C08  C  CH2   0  -0.427  -2.5279  -0.3650  26.5185
 4PJ  H24  H  HCH2  0   0.233  -6.7305   0.4944  28.3916
 4PJ  C03  C  CH2   0  -0.422  -6.4183  -1.6237  28.5923
 4PJ  H29  H  HCH2  0   0.217  -1.9865  -0.2939  27.4660
 4PJ  H30  H  HCH2  0   0.219  -2.5377   0.6449  26.0929
 4PJ  H41  H  HCH2  0   0.214  -5.9669   1.3132  23.0113
 4PJ  H42  H  HCH2  0   0.212  -4.3537   0.6465  23.0681

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
 4PJ  C23  C22  single    1.523  0.020  1.523
 4PJ  C22  C21  single    1.530  0.020  1.530
 4PJ  C21  C20  single    1.531  0.020  1.531
 4PJ  C20  C19  single    1.537  0.020  1.537
 4PJ  C19  C24  single    1.542  0.020  1.542
 4PJ  C19  C18  single    1.514  0.020  1.514
 4PJ  C24  C25  single    1.525  0.020  1.525
 4PJ  O40  C39  single    1.352  0.020  1.352
 4PJ  C18  C39  aromatic  1.401  0.020  1.401
 4PJ  C18  C16  aromatic  1.398  0.020  1.398
 4PJ  C39  C41  aromatic  1.391  0.020  1.391
 4PJ  O17  C16  single    1.355  0.020  1.355
 4PJ  C16  C15  aromatic  1.394  0.020  1.394
 4PJ  C25  C26  single    1.523  0.020  1.523
 4PJ  C41  C14  aromatic  1.389  0.020  1.389
 4PJ  C15  C14  aromatic  1.386  0.020  1.386
 4PJ  C26  C27  single    1.527  0.020  1.527
 4PJ  C14  C13  single    1.504  0.020  1.504
 4PJ  O37  C36  single    1.348  0.020  1.348
 4PJ  C38  C36  aromatic  1.392  0.020  1.392
 4PJ  C38  C31  aromatic  1.391  0.020  1.391
 4PJ  C13  C11  single    1.535  0.020  1.535
 4PJ  C36  C35  aromatic  1.391  0.020  1.391
 4PJ  C27  C28  single    1.529  0.020  1.529
 4PJ  C30  C31  single    1.503  0.020  1.503
 4PJ  C30  C28  single    1.537  0.020  1.537
 4PJ  C31  C32  aromatic  1.391  0.020  1.391
 4PJ  C28  C29  single    1.524  0.020  1.524
 4PJ  C35  C33  aromatic  1.391  0.020  1.391
 4PJ  C11  C10  single    1.543  0.020  1.543
 4PJ  C11  C12  single    1.525  0.020  1.525
 4PJ  C32  C33  aromatic  1.393  0.020  1.393
 4PJ  C10  C09  single    1.524  0.020  1.524
 4PJ  C33  O34  single    1.348  0.020  1.348
 4PJ  C09  C08  single    1.522  0.020  1.522
 4PJ  C08  C07  single    1.525  0.020  1.525
 4PJ  C07  C05  single    1.514  0.020  1.514
 4PJ  C05  C04  single    1.517  0.020  1.517
 4PJ  C05  F06  single    1.406  0.020  1.406
 4PJ  C04  C03  single    1.525  0.020  1.525
 4PJ  C03  C02  single    1.524  0.020  1.524
 4PJ  C02  C01  single    1.522  0.020  1.522
 4PJ  C10  H1   single    0.970  0.020  1.090
 4PJ  C10  H2   single    0.970  0.020  1.090
 4PJ  C13  H3   single    0.970  0.020  1.090
 4PJ  C13  H4   single    0.970  0.020  1.090
 4PJ  C15  H5   single    0.930  0.020  1.080
 4PJ  C20  H6   single    0.970  0.020  1.090
 4PJ  C20  H7   single    0.970  0.020  1.090
 4PJ  C21  H8   single    0.970  0.020  1.090
 4PJ  C21  H9   single    0.970  0.020  1.090
 4PJ  C22  H10  single    0.970  0.020  1.090
 4PJ  C22  H11  single    0.970  0.020  1.090
 4PJ  C24  H12  single    0.970  0.020  1.090
 4PJ  C24  H13  single    0.970  0.020  1.090
 4PJ  C26  H14  single    0.970  0.020  1.090
 4PJ  C26  H15  single    0.970  0.020  1.090
 4PJ  C28  H16  single    0.970  0.020  1.090
 4PJ  C01  H17  single    0.970  0.020  1.090
 4PJ  C01  H18  single    0.970  0.020  1.090
 4PJ  C01  H19  single    0.970  0.020  1.090
 4PJ  C02  H20  single    0.970  0.020  1.090
 4PJ  C02  H21  single    0.970  0.020  1.090
 4PJ  C03  H22  single    0.970  0.020  1.090
 4PJ  C03  H23  single    0.970  0.020  1.090
 4PJ  C04  H24  single    0.970  0.020  1.090
 4PJ  C04  H25  single    0.970  0.020  1.090
 4PJ  C05  H26  single    0.970  0.020  1.090
 4PJ  C07  H27  single    0.970  0.020  1.090
 4PJ  C07  H28  single    0.970  0.020  1.090
 4PJ  C08  H29  single    0.970  0.020  1.090
 4PJ  C08  H30  single    0.970  0.020  1.090
 4PJ  C09  H31  single    0.970  0.020  1.090
 4PJ  C09  H32  single    0.970  0.020  1.090
 4PJ  C11  H33  single    0.970  0.020  1.090
 4PJ  C12  H34  single    0.970  0.020  1.090
 4PJ  C12  H35  single    0.970  0.020  1.090
 4PJ  C12  H36  single    0.970  0.020  1.090
 4PJ  C19  H37  single    0.970  0.020  1.090
 4PJ  C23  H38  single    0.970  0.020  1.090
 4PJ  C23  H39  single    0.970  0.020  1.090
 4PJ  C23  H40  single    0.970  0.020  1.090
 4PJ  C25  H41  single    0.970  0.020  1.090
 4PJ  C25  H42  single    0.970  0.020  1.090
 4PJ  C27  H43  single    0.970  0.020  1.090
 4PJ  C27  H44  single    0.970  0.020  1.090
 4PJ  C29  H45  single    0.970  0.020  1.090
 4PJ  C29  H46  single    0.970  0.020  1.090
 4PJ  C29  H47  single    0.970  0.020  1.090
 4PJ  C30  H48  single    0.970  0.020  1.090
 4PJ  C30  H49  single    0.970  0.020  1.090
 4PJ  C32  H50  single    0.930  0.020  1.080
 4PJ  C35  H51  single    0.930  0.020  1.080
 4PJ  C38  H52  single    0.930  0.020  1.080
 4PJ  C41  H53  single    0.930  0.020  1.080
 4PJ  O17  H54  single    0.850  0.020  0.980
 4PJ  O34  H55  single    0.850  0.020  0.980
 4PJ  O37  H56  single    0.850  0.020  0.980
 4PJ  O40  H57  single    0.850  0.020  0.980

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
 4PJ  H2   C10  H1   105.59  3.000
 4PJ  H2   C10  C11  110.59  3.000
 4PJ  H1   C10  C11  109.85  3.000
 4PJ  H2   C10  C09  109.05  3.000
 4PJ  H1   C10  C09  108.87  3.000
 4PJ  C11  C10  C09  112.63  3.000
 4PJ  H4   C13  H3   106.42  3.000
 4PJ  H4   C13  C14  109.17  3.000
 4PJ  H3   C13  C14  109.60  3.000
 4PJ  H4   C13  C11  109.17  3.000
 4PJ  H3   C13  C11  108.64  3.000
 4PJ  C14  C13  C11  113.59  3.000
 4PJ  H5   C15  C16  119.72  3.000
 4PJ  H5   C15  C14  119.66  3.000
 4PJ  C16  C15  C14  120.62  3.000
 4PJ  H7   C20  H6   105.31  3.000
 4PJ  H7   C20  C19  110.28  3.000
 4PJ  H6   C20  C19  106.32  3.000
 4PJ  H7   C20  C21  110.53  3.000
 4PJ  H6   C20  C21  107.45  3.000
 4PJ  C19  C20  C21  116.25  3.000
 4PJ  H9   C21  H8   105.56  3.000
 4PJ  H9   C21  C22  107.41  3.000
 4PJ  H8   C21  C22  108.98  3.000
 4PJ  H9   C21  C20  107.76  3.000
 4PJ  H8   C21  C20  108.98  3.000
 4PJ  C22  C21  C20  117.49  3.000
 4PJ  H11  C22  H10  105.92  3.000
 4PJ  H11  C22  C23  108.81  3.000
 4PJ  H10  C22  C23  109.33  3.000
 4PJ  H11  C22  C21  107.72  3.000
 4PJ  H10  C22  C21  110.76  3.000
 4PJ  C23  C22  C21  113.97  3.000
 4PJ  H13  C24  H12  105.85  3.000
 4PJ  H13  C24  C25  109.10  3.000
 4PJ  H12  C24  C25  108.72  3.000
 4PJ  H13  C24  C19  110.19  3.000
 4PJ  H12  C24  C19  106.87  3.000
 4PJ  C25  C24  C19  115.63  3.000
 4PJ  H15  C26  H14  105.78  3.000
 4PJ  H15  C26  C27  110.39  3.000
 4PJ  H14  C26  C27  108.63  3.000
 4PJ  H15  C26  C25  109.13  3.000
 4PJ  H14  C26  C25  109.34  3.000
 4PJ  C27  C26  C25  113.29  3.000
 4PJ  H16  C28  C30  107.57  3.000
 4PJ  H16  C28  C29  107.97  3.000
 4PJ  C30  C28  C29  111.26  3.000
 4PJ  H16  C28  C27  106.71  3.000
 4PJ  C29  C28  C27  111.06  3.000
 4PJ  C30  C28  C27  112.01  3.000
 4PJ  H19  C01  H18  107.52  3.000
 4PJ  H19  C01  H17  107.64  3.000
 4PJ  H18  C01  H17  107.59  3.000
 4PJ  H19  C01  C02  111.16  3.000
 4PJ  H18  C01  C02  111.17  3.000
 4PJ  H17  C01  C02  111.55  3.000
 4PJ  H21  C02  H20  106.05  3.000
 4PJ  H21  C02  C03  109.31  3.000
 4PJ  H20  C02  C03  109.35  3.000
 4PJ  H21  C02  C01  109.57  3.000
 4PJ  H20  C02  C01  109.59  3.000
 4PJ  C03  C02  C01  112.75  3.000
 4PJ  H25  C04  H24  105.84  3.000
 4PJ  H25  C04  C05  107.28  3.000
 4PJ  H24  C04  C05  108.61  3.000
 4PJ  H25  C04  C03  109.66  3.000
 4PJ  H24  C04  C03  109.26  3.000
 4PJ  C05  C04  C03  115.73  3.000
 4PJ  H26  C05  F06  106.02  3.000
 4PJ  H26  C05  C07  108.95  3.000
 4PJ  F06  C05  C07  108.93  3.000
 4PJ  H26  C05  C04  108.64  3.000
 4PJ  F06  C05  C04  108.96  3.000
 4PJ  C07  C05  C04  114.97  3.000
 4PJ  H28  C07  H27  106.21  3.000
 4PJ  H28  C07  C08  109.53  3.000
 4PJ  H27  C07  C08  109.28  3.000
 4PJ  H28  C07  C05  110.27  3.000
 4PJ  H27  C07  C05  107.08  3.000
 4PJ  C08  C07  C05  114.14  3.000
 4PJ  H32  C09  H31  105.89  3.000
 4PJ  H32  C09  C08  109.19  3.000
 4PJ  H31  C09  C08  109.25  3.000
 4PJ  H32  C09  C10  108.97  3.000
 4PJ  H31  C09  C10  109.16  3.000
 4PJ  C08  C09  C10  114.06  3.000
 4PJ  H33  C11  C12  107.17  3.000
 4PJ  H33  C11  C13  107.12  3.000
 4PJ  C12  C11  C13  109.98  3.000
 4PJ  H33  C11  C10  107.92  3.000
 4PJ  C12  C11  C10  111.82  3.000
 4PJ  C13  C11  C10  112.55  3.000
 4PJ  H36  C12  H35  107.76  3.000
 4PJ  H36  C12  H34  107.64  3.000
 4PJ  H35  C12  H34  107.77  3.000
 4PJ  H36  C12  C11  110.95  3.000
 4PJ  H35  C12  C11  111.51  3.000
 4PJ  H34  C12  C11  111.04  3.000
 4PJ  C41  C14  C15  118.54  3.000
 4PJ  C15  C14  C13  120.66  3.000
 4PJ  C41  C14  C13  120.79  3.000
 4PJ  O17  C16  C18  118.10  3.000
 4PJ  O17  C16  C15  119.92  3.000
 4PJ  C18  C16  C15  121.98  3.000
 4PJ  C39  C18  C19  122.62  3.000
 4PJ  C39  C18  C16  116.21  3.000
 4PJ  C19  C18  C16  121.17  3.000
 4PJ  H37  C19  C18  106.68  3.000
 4PJ  H37  C19  C24  105.92  3.000
 4PJ  C18  C19  C24  113.89  3.000
 4PJ  H37  C19  C20  105.68  3.000
 4PJ  C18  C19  C20  114.24  3.000
 4PJ  C24  C19  C20  109.69  3.000
 4PJ  H40  C23  H39  107.59  3.000
 4PJ  H40  C23  H38  107.59  3.000
 4PJ  H39  C23  H38  107.26  3.000
 4PJ  H40  C23  C22  111.25  3.000
 4PJ  H39  C23  C22  111.90  3.000
 4PJ  H38  C23  C22  111.05  3.000
 4PJ  H44  C27  H43  105.90  3.000
 4PJ  H44  C27  C28  107.52  3.000
 4PJ  H43  C27  C28  110.09  3.000
 4PJ  H44  C27  C26  108.72  3.000
 4PJ  H43  C27  C26  110.35  3.000
 4PJ  C28  C27  C26  113.90  3.000
 4PJ  H47  C29  H46  107.68  3.000
 4PJ  H47  C29  H45  107.40  3.000
 4PJ  H46  C29  H45  107.67  3.000
 4PJ  H47  C29  C28  110.97  3.000
 4PJ  H46  C29  C28  110.96  3.000
 4PJ  H45  C29  C28  111.97  3.000
 4PJ  H49  C30  H48  106.64  3.000
 4PJ  H49  C30  C31  108.44  3.000
 4PJ  H48  C30  C31  110.26  3.000
 4PJ  H49  C30  C28  109.48  3.000
 4PJ  H48  C30  C28  109.18  3.000
 4PJ  C31  C30  C28  112.66  3.000
 4PJ  C38  C31  C32  119.85  3.000
 4PJ  C32  C31  C30  121.03  3.000
 4PJ  C38  C31  C30  119.11  3.000
 4PJ  H50  C32  C33  120.17  3.000
 4PJ  H50  C32  C31  119.92  3.000
 4PJ  C33  C32  C31  119.91  3.000
 4PJ  O34  C33  C35  117.22  3.000
 4PJ  O34  C33  C32  122.26  3.000
 4PJ  C35  C33  C32  120.51  3.000
 4PJ  H51  C35  C36  120.90  3.000
 4PJ  H51  C35  C33  119.84  3.000
 4PJ  C36  C35  C33  119.26  3.000
 4PJ  O37  C36  C38  117.53  3.000
 4PJ  C38  C36  C35  120.51  3.000
 4PJ  O37  C36  C35  121.96  3.000
 4PJ  H52  C38  C36  119.73  3.000
 4PJ  H52  C38  C31  120.32  3.000
 4PJ  C36  C38  C31  119.96  3.000
 4PJ  O40  C39  C41  120.26  3.000
 4PJ  C41  C39  C18  122.16  3.000
 4PJ  O40  C39  C18  117.59  3.000
 4PJ  H53  C41  C39  119.48  3.000
 4PJ  H53  C41  C14  120.06  3.000
 4PJ  C39  C41  C14  120.46  3.000
 4PJ  H54  O17  C16  110.00  3.000
 4PJ  H55  O34  C33  110.18  3.000
 4PJ  H56  O37  C36  110.52  3.000
 4PJ  H57  O40  C39  109.93  3.000
 4PJ  H42  C25  H41  105.75  3.000
 4PJ  H42  C25  C26  108.99  3.000
 4PJ  H41  C25  C26  109.28  3.000
 4PJ  H42  C25  C24  110.05  3.000
 4PJ  H41  C25  C24  108.47  3.000
 4PJ  C26  C25  C24  113.96  3.000
 4PJ  H30  C08  H29  106.32  3.000
 4PJ  H30  C08  C09  109.46  3.000
 4PJ  H29  C08  C09  109.41  3.000
 4PJ  H30  C08  C07  109.61  3.000
 4PJ  H29  C08  C07  110.00  3.000
 4PJ  C09  C08  C07  111.88  3.000
 4PJ  H23  C03  H22  106.30  3.000
 4PJ  H23  C03  C04  109.78  3.000
 4PJ  H22  C03  C04  110.38  3.000
 4PJ  H23  C03  C02  109.22  3.000
 4PJ  H22  C03  C02  108.85  3.000
 4PJ  C04  C03  C02  112.12  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
 4PJ  CONST_01  C39  C18  C16  C15     0.00   0.0  0
 4PJ  CONST_02  C39  C41  C14  C15     0.00   0.0  0
 4PJ  CONST_03  C18  C39  C41  C14     0.00   0.0  0
 4PJ  CONST_04  C18  C16  C15  C14     0.00   0.0  0
 4PJ  CONST_05  C41  C39  C18  C16     0.00   0.0  0
 4PJ  CONST_06  C41  C14  C15  C16     0.00   0.0  0
 4PJ  CONST_07  C35  C36  C38  C31     0.00   0.0  0
 4PJ  CONST_08  C35  C33  C32  C31     0.00   0.0  0
 4PJ  CONST_09  C36  C38  C31  C32     0.00   0.0  0
 4PJ  CONST_10  C36  C35  C33  C32     0.00   0.0  0
 4PJ  CONST_11  C38  C36  C35  C33     0.00   0.0  0
 4PJ  CONST_12  C38  C31  C32  C33     0.00   0.0  0
 4PJ  CONST_13  C39  C41  C14  C13   180.00   0.0  0
 4PJ  CONST_14  C16  C15  C14  C13   180.00   0.0  0
 4PJ  CONST_15  C19  C18  C16  C15   180.00   0.0  0
 4PJ  CONST_16  O40  C39  C41  C14   180.00   0.0  0
 4PJ  CONST_17  O17  C16  C15  C14   180.00   0.0  0
 4PJ  CONST_18  O40  C39  C18  C16   180.00   0.0  0
 4PJ  CONST_19  C41  C39  C18  C19   180.00   0.0  0
 4PJ  CONST_20  C36  C38  C31  C30   180.00   0.0  0
 4PJ  CONST_21  C33  C32  C31  C30   180.00   0.0  0
 4PJ  CONST_22  O37  C36  C38  C31   180.00   0.0  0
 4PJ  CONST_23  O34  C33  C32  C31   180.00   0.0  0
 4PJ  CONST_24  O37  C36  C35  C33   180.00   0.0  0
 4PJ  CONST_25  O34  C33  C35  C36   180.00   0.0  0
 4PJ  CONST_26  O17  C16  C18  C39   180.00   0.0  0
 4PJ  CONST_27  H53  C41  C14  C15   180.00   0.0  0
 4PJ  CONST_28  H53  C41  C39  C18   180.00   0.0  0
 4PJ  CONST_29  H5   C15  C16  C18   180.00   0.0  0
 4PJ  CONST_30  H52  C38  C31  C32   180.00   0.0  0
 4PJ  CONST_31  H51  C35  C33  C32   180.00   0.0  0
 4PJ  CONST_32  H52  C38  C36  C35   180.00   0.0  0
 4PJ  CONST_33  H50  C32  C33  C35   180.00   0.0  0
 4PJ  CONST_34  H51  C35  C36  C38   180.00   0.0  0
 4PJ  CONST_35  H50  C32  C31  C38   180.00   0.0  0
 4PJ  CONST_36  H5   C15  C14  C41   180.00   0.0  0
 4PJ  Var_01    C11  C13  C14  C15   117.65  30.0  2
 4PJ  Var_02    C38  C31  C30  C28    75.46  30.0  2
 4PJ  Var_03    C32  C31  C30  C28  -103.24  30.0  2
 4PJ  Var_04    C41  C14  C13  C11   -61.14  30.0  2
 4PJ  Var_05    H3   C13  C14  C15  -120.63  30.0  2
 4PJ  Var_06    H4   C13  C14  C15    -4.44  30.0  2
 4PJ  Var_07    H48  C30  C31  C32    19.01  30.0  2
 4PJ  Var_08    H49  C30  C31  C32   135.42  30.0  2
 4PJ  Var_09    H48  C30  C31  C38  -162.29  30.0  2
 4PJ  Var_10    H49  C30  C31  C38   -45.88  30.0  2
 4PJ  Var_11    H3   C13  C14  C41    60.58  30.0  2
 4PJ  Var_12    H4   C13  C14  C41   176.78  30.0  2
 4PJ  Var_13    C07  C08  C09  C10  -178.07  30.0  3
 4PJ  Var_14    C23  C22  C21  C20    59.80  30.0  2
 4PJ  Var_15    C19  C20  C21  C22    79.99  30.0  3
 4PJ  Var_16    C27  C26  C25  C24   176.90  30.0  3
 4PJ  Var_17    C19  C24  C25  C26    56.97  30.0  1
 4PJ  Var_18    C25  C26  C27  C28   153.89  30.0  1
 4PJ  Var_19    C04  C03  C02  C01  -179.54  30.0  1
 4PJ  Var_20    C05  C04  C03  C02   179.58  30.0  1
 4PJ  Var_21    C09  C08  C07  C05  -176.78  30.0  2
 4PJ  Var_22    C11  C10  C09  C08  -179.99  30.0  2
 4PJ  Var_23    H29  C08  C09  C10   -55.91  30.0  3
 4PJ  Var_24    H30  C08  C09  C10    60.23  30.0  3
 4PJ  Var_25    H10  C22  C21  C20   -63.97  30.0  2
 4PJ  Var_26    H11  C22  C21  C20  -179.38  30.0  2
 4PJ  Var_27    H38  C23  C22  C21   174.16  30.0  3
 4PJ  Var_28    H39  C23  C22  C21   -66.02  30.0  3
 4PJ  Var_29    H40  C23  C22  C21    54.35  30.0  3
 4PJ  Var_30    H6   C20  C21  C22  -161.09  30.0  3
 4PJ  Var_31    H7   C20  C21  C22   -46.68  30.0  3
 4PJ  Var_32    H14  C26  C25  C24   -61.79  30.0  3
 4PJ  Var_33    H15  C26  C25  C24    53.48  30.0  3
 4PJ  Var_34    H12  C24  C25  C26   -63.20  30.0  1
 4PJ  Var_35    H13  C24  C25  C26  -178.19  30.0  1
 4PJ  Var_36    H14  C26  C27  C28    32.18  30.0  1
 4PJ  Var_37    H15  C26  C27  C28   -83.38  30.0  1
 4PJ  Var_38    H22  C03  C02  C01    58.04  30.0  1
 4PJ  Var_39    H23  C03  C02  C01   -57.63  30.0  1
 4PJ  Var_40    H24  C04  C03  C02    56.66  30.0  1
 4PJ  Var_41    H25  C04  C03  C02   -58.92  30.0  1
 4PJ  Var_42    H17  C01  C02  C03  -179.82  30.0  3
 4PJ  Var_43    H18  C01  C02  C03   -59.72  30.0  3
 4PJ  Var_44    H19  C01  C02  C03    60.02  30.0  3
 4PJ  Var_45    H20  C02  C03  C04   -57.36  30.0  3
 4PJ  Var_46    H21  C02  C03  C04    58.33  30.0  3
 4PJ  Var_47    H29  C08  C07  C05    61.39  30.0  2
 4PJ  Var_48    H30  C08  C07  C05   -55.17  30.0  2
 4PJ  Var_49    H22  C03  C04  C05   -58.88  30.0  3
 4PJ  Var_50    H23  C03  C04  C05    57.99  30.0  3
 4PJ  Var_51    H31  C09  C08  C07    59.48  30.0  1
 4PJ  Var_52    H32  C09  C08  C07   -55.90  30.0  1
 4PJ  Var_53    H1   C10  C09  C08    57.91  30.0  2
 4PJ  Var_54    H2   C10  C09  C08   -56.83  30.0  2
 4PJ  Var_55    H27  C07  C08  C09   -56.93  30.0  3
 4PJ  Var_56    H28  C07  C08  C09    59.04  30.0  3
 4PJ  Var_57    H31  C09  C10  C11   -57.49  30.0  3
 4PJ  Var_58    H32  C09  C10  C11    57.72  30.0  3
 4PJ  Var_59    H8   C21  C20  C19   -44.54  30.0  2
 4PJ  Var_60    H9   C21  C20  C19  -158.62  30.0  2
 4PJ  Var_61    H41  C25  C24  C19   178.94  30.0  3
 4PJ  Var_62    H42  C25  C24  C19   -65.81  30.0  3
 4PJ  Var_63    H8   C21  C22  C23  -175.68  30.0  3
 4PJ  Var_64    H9   C21  C22  C23   -61.78  30.0  3
 4PJ  Var_65    H43  C27  C26  C25   -81.70  30.0  3
 4PJ  Var_66    H44  C27  C26  C25    34.03  30.0  3
 4PJ  Var_67    H41  C25  C26  C27    55.38  30.0  2
 4PJ  Var_68    H42  C25  C26  C27   -59.74  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 4PJ  chir_01  C28  C27  C30  C29  negativ
 4PJ  chir_02  C05  C07  C04  F06  negativ
 4PJ  chir_03  C11  C13  C10  C12  positiv
 4PJ  chir_04  C19  C20  C24  C18  negativ

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
 4PJ  plan-1  C13  0.020
 4PJ  plan-1  C15  0.020
 4PJ  plan-1  C14  0.020
 4PJ  plan-1  C16  0.020
 4PJ  plan-1  C18  0.020
 4PJ  plan-1  C19  0.020
 4PJ  plan-1  C39  0.020
 4PJ  plan-1  C41  0.020
 4PJ  plan-1  O17  0.020
 4PJ  plan-1  O40  0.020
 4PJ  plan-1  H5   0.020
 4PJ  plan-1  H53  0.020
 4PJ  plan-2  C30  0.020
 4PJ  plan-2  C31  0.020
 4PJ  plan-2  C32  0.020
 4PJ  plan-2  C33  0.020
 4PJ  plan-2  C35  0.020
 4PJ  plan-2  C36  0.020
 4PJ  plan-2  C38  0.020
 4PJ  plan-2  O34  0.020
 4PJ  plan-2  O37  0.020
 4PJ  plan-2  H50  0.020
 4PJ  plan-2  H51  0.020
 4PJ  plan-2  H52  0.020

