# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 07:43:07 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: 23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCO)cc1
#
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
 JDJ  JDJ  23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol  ligand  93  39  .  2021-08-12  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JDJ
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
 JDJ  CAA  C  CH3   0  -0.631   11.4683   3.6420   1.1935
 JDJ  CBI  C  CT    0  -0.099   11.9133   2.1956   0.9486
 JDJ  CAB  C  CH3   0  -0.631   13.0366   2.1829  -0.0875
 JDJ  CAC  C  CH3   0  -0.620   12.4891   1.6712   2.2720
 JDJ  CAY  C  CH2   0  -0.375   10.7189   1.2632   0.6187
 JDJ  CBJ  C  CT    0  -0.158   10.0135   1.2015  -0.7566
 JDJ  CAD  C  CH3   0  -0.632    9.6784   2.5979  -1.2934
 JDJ  CAE  C  CH3   0  -0.625   10.8827   0.4546  -1.7834
 JDJ  CBH  C  CR6   0   0.185    8.7142   0.3868  -0.6255
 JDJ  CAJ  C  CR16  0  -0.279    7.8275   0.3158  -1.6996
 JDJ  CAH  C  CR16  0  -0.352    6.6608  -0.4357  -1.6670
 JDJ  CAI  C  CR16  0  -0.307    8.3716  -0.3643   0.5010
 JDJ  CAG  C  CR16  0  -0.315    7.2134  -1.1236   0.5569
 JDJ  CBG  C  CR6   0   0.373    6.3405  -1.1668  -0.5264
 JDJ  OBF  O  O2    0  -0.470    5.2359  -1.9291  -0.3883
 JDJ  CAX  C  CH2   0  -0.198    4.3331  -2.0175  -1.4744
 JDJ  CAW  C  CH2   0  -0.140    3.2118  -2.9462  -1.0910
 JDJ  OBE  O  O2    0  -0.476    2.4673  -2.3767  -0.0473
 JDJ  CAV  C  CH2   0  -0.148    1.4074  -3.1949   0.3804
 JDJ  CAU  C  CH2   0  -0.149    0.6429  -2.4962   1.4750
 JDJ  OBD  O  O2    0  -0.477    0.0153  -1.3522   0.9557
 JDJ  CAT  C  CH2   0  -0.147   -0.7230  -0.6482   1.9209
 JDJ  CAS  C  CH2   0  -0.157   -1.3936   0.5392   1.2798
 JDJ  OBC  O  O2    0  -0.482   -2.3456   0.0989   0.3452
 JDJ  CAR  C  CH2   0  -0.149   -3.0300   1.1596  -0.2707
 JDJ  CAQ  C  CH2   0  -0.169   -4.0019   0.6168  -1.2864
 JDJ  OBB  O  O2    0  -0.485   -4.9886  -0.1445  -0.6386
 JDJ  CAP  C  CH2   0  -0.158   -5.9322  -0.6846  -1.5284
 JDJ  CAO  C  CH2   0  -0.171   -6.9077  -1.5483  -0.7713
 JDJ  OBA  O  O2    0  -0.491   -7.6782  -0.7558   0.0957
 JDJ  CAN  C  CH2   0  -0.171   -8.5971  -1.5115   0.8424
 JDJ  CAM  C  CH2   0  -0.173   -9.4018  -0.6047   1.7374
 JDJ  OAZ  O  O2    0  -0.497  -10.1936   0.2539   0.9572
 JDJ  CAL  C  CH2   0  -0.175  -11.0254   1.0780   1.7329
 JDJ  CAK  C  CH2   0  -0.172  -11.8170   1.9941   0.8353
 JDJ  OAF  O  O2    0  -0.494  -12.6770   1.2388   0.0222
 JDJ  H1   H  HCH3  0   0.223   10.6696   3.6881   1.9373
 JDJ  H2   H  HCH3  0   0.215   12.3047   4.2342   1.5729
 JDJ  H3   H  HCH3  0   0.224   11.1075   4.1346   0.2926
 JDJ  H4   H  HCH3  0   0.221   13.8922   2.7515   0.2855
 JDJ  H5   H  HCH3  0   0.217   13.3849   1.1699  -0.2975
 JDJ  H6   H  HCH3  0   0.216   12.7382   2.6401  -1.0311
 JDJ  H7   H  HCH3  0   0.217   11.7320   1.6622   3.0597
 JDJ  H8   H  HCH3  0   0.215   12.8673   0.6520   2.1655
 JDJ  H9   H  HCH3  0   0.215   13.3162   2.2977   2.6138
 JDJ  H10  H  HCH2  0   0.211   11.0492   0.2412   0.8382
 JDJ  H11  H  HCH2  0   0.216    9.9618   1.4935   1.3760
 JDJ  H12  H  HCH3  0   0.222   10.5824   3.1695  -1.5010
 JDJ  H13  H  HCH3  0   0.222    9.1273   2.5491  -2.2325
 JDJ  H14  H  HCH3  0   0.225    9.0731   3.1658  -0.5854
 JDJ  H15  H  HCH3  0   0.217   11.1631  -0.5312  -1.4069
 JDJ  H16  H  HCH3  0   0.221   10.3421   0.3078  -2.7196
 JDJ  H17  H  HCH3  0   0.230   11.7980   0.9925  -2.0224
 JDJ  H18  H  HCR6  0   0.222    8.0397   0.8561  -2.6139
 JDJ  H19  H  HCR6  0   0.252    6.0223  -0.4355  -2.5400
 JDJ  H20  H  HCR6  0   0.232    9.0124  -0.3814   1.3705
 JDJ  H21  H  HCR6  0   0.236    6.9840  -1.6933   1.4496
 JDJ  H22  H  HCH2  0   0.218    3.9339  -1.0296  -1.7320
 JDJ  H23  H  HCH2  0   0.218    4.8290  -2.4180  -2.3654
 JDJ  H24  H  HCH2  0   0.200    2.5904  -3.1078  -1.9829
 JDJ  H25  H  HCH2  0   0.201    3.6183  -3.9267  -0.8041
 JDJ  H26  H  HCH2  0   0.194    0.7331  -3.4352  -0.4544
 JDJ  H27  H  HCH2  0   0.197    1.7783  -4.1507   0.7758
 JDJ  H28  H  HCH2  0   0.195   -0.0942  -3.2010   1.8845
 JDJ  H29  H  HCH2  0   0.197    1.3245  -2.2366   2.2982
 JDJ  H30  H  HCH2  0   0.195   -1.4780  -1.2952   2.3909
 JDJ  H31  H  HCH2  0   0.200   -0.0742  -0.2804   2.7280
 JDJ  H32  H  HCH2  0   0.201   -1.8639   1.1370   2.0729
 JDJ  H33  H  HCH2  0   0.203   -0.6414   1.1835   0.8015
 JDJ  H34  H  HCH2  0   0.194   -3.5627   1.7696   0.4734
 JDJ  H35  H  HCH2  0   0.203   -2.3331   1.8317  -0.7908
 JDJ  H36  H  HCH2  0   0.197   -4.4437   1.4670  -1.8244
 JDJ  H37  H  HCH2  0   0.202   -3.4646   0.0128  -2.0319
 JDJ  H38  H  HCH2  0   0.192   -6.4687   0.1100  -2.0673
 JDJ  H39  H  HCH2  0   0.208   -5.4457  -1.3117  -2.2888
 JDJ  H40  H  HCH2  0   0.204   -7.5438  -2.0682  -1.5012
 JDJ  H41  H  HCH2  0   0.207   -6.3617  -2.3252  -0.2163
 JDJ  H42  H  HCH2  0   0.198   -9.2708  -2.0777   0.1831
 JDJ  H43  H  HCH2  0   0.216   -8.0821  -2.2469   1.4765
 JDJ  H44  H  HCH2  0   0.214  -10.0239  -1.2366   2.3864
 JDJ  H45  H  HCH2  0   0.206   -8.7319  -0.0339   2.3966
 JDJ  H46  H  HCH2  0   0.211  -11.7069   0.4770   2.3522
 JDJ  H47  H  HCH2  0   0.211  -10.4377   1.7019   2.4208
 JDJ  H48  H  HCH2  0   0.217  -12.3803   2.6901   1.4728
 JDJ  H49  H  HCH2  0   0.189  -11.1339   2.6038   0.2262
 JDJ  C1   C  CH2   0  -0.164  -13.4540   2.0385  -0.8335
 JDJ  C2   C  CH2   0  -0.175  -14.2993   1.1673  -1.7275
 JDJ  O1   O  OH1   0  -0.629  -15.2410   0.4643  -0.9498
 JDJ  H50  H  HCH2  0   0.216  -14.0960   2.7220  -0.2583
 JDJ  H51  H  HCH2  0   0.193  -12.8169   2.6648  -1.4734
 JDJ  H52  H  HCH2  0   0.199  -14.7829   1.8249  -2.4609
 JDJ  H53  H  HCH2  0   0.183  -13.6465   0.4884  -2.2914
 JDJ  H54  H  HOH1  0   0.433  -15.7588  -0.0924  -1.5379

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
 JDJ  CAB  CBI  single    1.528  0.020  1.528
 JDJ  CAC  CBI  single    1.536  0.020  1.536
 JDJ  CBI  CAA  single    1.533  0.020  1.533
 JDJ  CBI  CAY  single    1.551  0.020  1.551
 JDJ  CAE  CBJ  single    1.539  0.020  1.539
 JDJ  CAY  CBJ  single    1.547  0.020  1.547
 JDJ  CBJ  CAD  single    1.533  0.020  1.533
 JDJ  CBJ  CBH  single    1.539  0.020  1.539
 JDJ  CAI  CBH  aromatic  1.397  0.020  1.397
 JDJ  CAI  CAG  aromatic  1.386  0.020  1.386
 JDJ  CBH  CAJ  aromatic  1.395  0.020  1.395
 JDJ  CAG  CBG  aromatic  1.392  0.020  1.392
 JDJ  CAJ  CAH  aromatic  1.388  0.020  1.388
 JDJ  CBG  CAH  aromatic  1.392  0.020  1.392
 JDJ  CBG  OBF  single    1.349  0.020  1.349
 JDJ  OBF  CAX  single    1.415  0.020  1.415
 JDJ  CAX  CAW  single    1.506  0.020  1.506
 JDJ  CAW  OBE  single    1.403  0.020  1.403
 JDJ  OBE  CAV  single    1.406  0.020  1.406
 JDJ  CAV  CAU  single    1.507  0.020  1.507
 JDJ  OAF  CAK  single    1.404  0.020  1.404
 JDJ  CAK  CAL  single    1.507  0.020  1.507
 JDJ  CAL  OAZ  single    1.405  0.020  1.405
 JDJ  CAU  OBD  single    1.404  0.020  1.404
 JDJ  OBD  CAT  single    1.404  0.020  1.404
 JDJ  CAS  CAT  single    1.507  0.020  1.507
 JDJ  CAS  OBC  single    1.405  0.020  1.405
 JDJ  OAZ  CAM  single    1.405  0.020  1.405
 JDJ  OBC  CAR  single    1.405  0.020  1.405
 JDJ  CAM  CAN  single    1.507  0.020  1.507
 JDJ  CAR  CAQ  single    1.507  0.020  1.507
 JDJ  CAQ  OBB  single    1.405  0.020  1.405
 JDJ  CAO  CAP  single    1.507  0.020  1.507
 JDJ  CAO  OBA  single    1.405  0.020  1.405
 JDJ  OBB  CAP  single    1.405  0.020  1.405
 JDJ  CAN  OBA  single    1.405  0.020  1.405
 JDJ  CAA  H1   single    0.970  0.020  1.090
 JDJ  CAA  H2   single    0.970  0.020  1.090
 JDJ  CAA  H3   single    0.970  0.020  1.090
 JDJ  CAB  H4   single    0.970  0.020  1.090
 JDJ  CAB  H5   single    0.970  0.020  1.090
 JDJ  CAB  H6   single    0.970  0.020  1.090
 JDJ  CAC  H7   single    0.970  0.020  1.090
 JDJ  CAC  H8   single    0.970  0.020  1.090
 JDJ  CAC  H9   single    0.970  0.020  1.090
 JDJ  CAY  H10  single    0.970  0.020  1.090
 JDJ  CAY  H11  single    0.970  0.020  1.090
 JDJ  CAD  H12  single    0.970  0.020  1.090
 JDJ  CAD  H13  single    0.970  0.020  1.090
 JDJ  CAD  H14  single    0.970  0.020  1.090
 JDJ  CAE  H15  single    0.970  0.020  1.090
 JDJ  CAE  H16  single    0.970  0.020  1.090
 JDJ  CAE  H17  single    0.970  0.020  1.090
 JDJ  CAJ  H18  single    0.930  0.020  1.080
 JDJ  CAH  H19  single    0.930  0.020  1.080
 JDJ  CAI  H20  single    0.930  0.020  1.080
 JDJ  CAG  H21  single    0.930  0.020  1.080
 JDJ  CAX  H22  single    0.970  0.020  1.090
 JDJ  CAX  H23  single    0.970  0.020  1.090
 JDJ  CAW  H24  single    0.970  0.020  1.090
 JDJ  CAW  H25  single    0.970  0.020  1.090
 JDJ  CAV  H26  single    0.970  0.020  1.090
 JDJ  CAV  H27  single    0.970  0.020  1.090
 JDJ  CAU  H28  single    0.970  0.020  1.090
 JDJ  CAU  H29  single    0.970  0.020  1.090
 JDJ  CAT  H30  single    0.970  0.020  1.090
 JDJ  CAT  H31  single    0.970  0.020  1.090
 JDJ  CAS  H32  single    0.970  0.020  1.090
 JDJ  CAS  H33  single    0.970  0.020  1.090
 JDJ  CAR  H34  single    0.970  0.020  1.090
 JDJ  CAR  H35  single    0.970  0.020  1.090
 JDJ  CAQ  H36  single    0.970  0.020  1.090
 JDJ  CAQ  H37  single    0.970  0.020  1.090
 JDJ  CAP  H38  single    0.970  0.020  1.090
 JDJ  CAP  H39  single    0.970  0.020  1.090
 JDJ  CAO  H40  single    0.970  0.020  1.090
 JDJ  CAO  H41  single    0.970  0.020  1.090
 JDJ  CAN  H42  single    0.970  0.020  1.090
 JDJ  CAN  H43  single    0.970  0.020  1.090
 JDJ  CAM  H44  single    0.970  0.020  1.090
 JDJ  CAM  H45  single    0.970  0.020  1.090
 JDJ  CAL  H46  single    0.970  0.020  1.090
 JDJ  CAL  H47  single    0.970  0.020  1.090
 JDJ  CAK  H48  single    0.970  0.020  1.090
 JDJ  CAK  H49  single    0.970  0.020  1.090
 JDJ  OAF  C1   single    1.406  0.020  1.406
 JDJ  C1   C2   single    1.507  0.020  1.507
 JDJ  C2   O1   single    1.409  0.020  1.409
 JDJ  C1   H50  single    0.970  0.020  1.090
 JDJ  C1   H51  single    0.970  0.020  1.090
 JDJ  C2   H52  single    0.970  0.020  1.090
 JDJ  C2   H53  single    0.970  0.020  1.090
 JDJ  O1   H54  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
 JDJ  H3   CAA  H2   107.21  3.000
 JDJ  H3   CAA  H1   107.58  3.000
 JDJ  H2   CAA  H1   107.48  3.000
 JDJ  H3   CAA  CBI  113.02  3.000
 JDJ  H2   CAA  CBI  110.16  3.000
 JDJ  H1   CAA  CBI  111.15  3.000
 JDJ  CAY  CBI  CAC  105.48  3.000
 JDJ  CAY  CBI  CAB  114.64  3.000
 JDJ  CAC  CBI  CAB  107.80  3.000
 JDJ  CAY  CBI  CAA  112.19  3.000
 JDJ  CAC  CBI  CAA  107.06  3.000
 JDJ  CAB  CBI  CAA  109.24  3.000
 JDJ  H6   CAB  H5   108.06  3.000
 JDJ  H6   CAB  H4   106.95  3.000
 JDJ  H5   CAB  H4   107.38  3.000
 JDJ  H6   CAB  CBI  112.46  3.000
 JDJ  H5   CAB  CBI  111.88  3.000
 JDJ  H4   CAB  CBI  109.86  3.000
 JDJ  H9   CAC  H8   107.67  3.000
 JDJ  H9   CAC  H7   107.69  3.000
 JDJ  H8   CAC  H7   107.61  3.000
 JDJ  H9   CAC  CBI  110.96  3.000
 JDJ  H8   CAC  CBI  111.37  3.000
 JDJ  H7   CAC  CBI  111.36  3.000
 JDJ  H11  CAY  H10  105.42  3.000
 JDJ  H11  CAY  CBJ  107.93  3.000
 JDJ  H10  CAY  CBJ  106.15  3.000
 JDJ  H11  CAY  CBI  105.00  3.000
 JDJ  H10  CAY  CBI  106.61  3.000
 JDJ  CBJ  CAY  CBI  124.36  3.000
 JDJ  CBH  CBJ  CAE  106.07  3.000
 JDJ  CBH  CBJ  CAD  109.11  3.000
 JDJ  CAE  CBJ  CAD  109.39  3.000
 JDJ  CBH  CBJ  CAY  109.29  3.000
 JDJ  CAD  CBJ  CAY  112.00  3.000
 JDJ  CAE  CBJ  CAY  110.80  3.000
 JDJ  H14  CAD  H13  107.58  3.000
 JDJ  H14  CAD  H12  108.11  3.000
 JDJ  H13  CAD  H12  106.19  3.000
 JDJ  H14  CAD  CBJ  111.60  3.000
 JDJ  H13  CAD  CBJ  111.80  3.000
 JDJ  H12  CAD  CBJ  111.30  3.000
 JDJ  H17  CAE  H16  107.15  3.000
 JDJ  H17  CAE  H15  107.82  3.000
 JDJ  H16  CAE  H15  107.55  3.000
 JDJ  H17  CAE  CBJ  112.44  3.000
 JDJ  H16  CAE  CBJ  110.98  3.000
 JDJ  H15  CAE  CBJ  110.68  3.000
 JDJ  CAI  CBH  CAJ  115.97  3.000
 JDJ  CAJ  CBH  CBJ  119.87  3.000
 JDJ  CAI  CBH  CBJ  124.08  3.000
 JDJ  H18  CAJ  CAH  117.03  3.000
 JDJ  H18  CAJ  CBH  120.02  3.000
 JDJ  CAH  CAJ  CBH  122.94  3.000
 JDJ  H19  CAH  CBG  121.71  3.000
 JDJ  H19  CAH  CAJ  118.50  3.000
 JDJ  CBG  CAH  CAJ  119.79  3.000
 JDJ  H20  CAI  CAG  117.03  3.000
 JDJ  H20  CAI  CBH  120.82  3.000
 JDJ  CAG  CAI  CBH  122.15  3.000
 JDJ  H21  CAG  CBG  119.48  3.000
 JDJ  H21  CAG  CAI  119.88  3.000
 JDJ  CBG  CAG  CAI  120.64  3.000
 JDJ  OBF  CBG  CAG  116.83  3.000
 JDJ  OBF  CBG  CAH  124.67  3.000
 JDJ  CAG  CBG  CAH  118.50  3.000
 JDJ  CAX  OBF  CBG  118.63  3.000
 JDJ  H23  CAX  H22  107.65  3.000
 JDJ  H23  CAX  CAW  108.59  3.000
 JDJ  H22  CAX  CAW  110.15  3.000
 JDJ  H23  CAX  OBF  110.99  3.000
 JDJ  H22  CAX  OBF  110.88  3.000
 JDJ  CAW  CAX  OBF  108.55  3.000
 JDJ  H25  CAW  H24  106.84  3.000
 JDJ  H25  CAW  OBE  111.35  3.000
 JDJ  H24  CAW  OBE  111.31  3.000
 JDJ  H25  CAW  CAX  109.95  3.000
 JDJ  H24  CAW  CAX  107.76  3.000
 JDJ  OBE  CAW  CAX  109.53  3.000
 JDJ  CAV  OBE  CAW  112.97  3.000
 JDJ  H27  CAV  H26  106.86  3.000
 JDJ  H27  CAV  CAU  108.25  3.000
 JDJ  H26  CAV  CAU  109.98  3.000
 JDJ  H27  CAV  OBE  111.17  3.000
 JDJ  H26  CAV  OBE  111.02  3.000
 JDJ  CAU  CAV  OBE  109.49  3.000
 JDJ  H29  CAU  H28  106.74  3.000
 JDJ  H29  CAU  OBD  111.19  3.000
 JDJ  H28  CAU  OBD  111.13  3.000
 JDJ  H29  CAU  CAV  109.80  3.000
 JDJ  H28  CAU  CAV  108.27  3.000
 JDJ  OBD  CAU  CAV  109.62  3.000
 JDJ  CAT  OBD  CAU  112.90  3.000
 JDJ  H31  CAT  H30  106.76  3.000
 JDJ  H31  CAT  CAS  108.15  3.000
 JDJ  H30  CAT  CAS  109.87  3.000
 JDJ  H31  CAT  OBD  111.23  3.000
 JDJ  H30  CAT  OBD  111.09  3.000
 JDJ  CAS  CAT  OBD  109.67  3.000
 JDJ  H33  CAS  H32  106.73  3.000
 JDJ  H33  CAS  OBC  110.96  3.000
 JDJ  H32  CAS  OBC  111.14  3.000
 JDJ  H33  CAS  CAT  110.02  3.000
 JDJ  H32  CAS  CAT  108.18  3.000
 JDJ  OBC  CAS  CAT  109.73  3.000
 JDJ  CAR  OBC  CAS  112.66  3.000
 JDJ  H35  CAR  H34  106.74  3.000
 JDJ  H35  CAR  CAQ  108.08  3.000
 JDJ  H34  CAR  CAQ  110.09  3.000
 JDJ  H35  CAR  OBC  111.12  3.000
 JDJ  H34  CAR  OBC  110.99  3.000
 JDJ  CAQ  CAR  OBC  109.74  3.000
 JDJ  H37  CAQ  H36  106.83  3.000
 JDJ  H37  CAQ  OBB  110.99  3.000
 JDJ  H36  CAQ  OBB  111.27  3.000
 JDJ  H37  CAQ  CAR  109.85  3.000
 JDJ  H36  CAQ  CAR  108.09  3.000
 JDJ  OBB  CAQ  CAR  109.72  3.000
 JDJ  CAP  OBB  CAQ  112.84  3.000
 JDJ  H39  CAP  H38  106.81  3.000
 JDJ  H39  CAP  CAO  107.88  3.000
 JDJ  H38  CAP  CAO  110.15  3.000
 JDJ  H39  CAP  OBB  111.11  3.000
 JDJ  H38  CAP  OBB  111.11  3.000
 JDJ  CAO  CAP  OBB  109.69  3.000
 JDJ  H41  CAO  H40  106.76  3.000
 JDJ  H41  CAO  OBA  111.06  3.000
 JDJ  H40  CAO  OBA  111.06  3.000
 JDJ  H41  CAO  CAP  109.70  3.000
 JDJ  H40  CAO  CAP  108.19  3.000
 JDJ  OBA  CAO  CAP  109.99  3.000
 JDJ  CAN  OBA  CAO  112.55  3.000
 JDJ  H43  CAN  H42  106.76  3.000
 JDJ  H43  CAN  CAM  108.07  3.000
 JDJ  H42  CAN  CAM  109.80  3.000
 JDJ  H43  CAN  OBA  111.11  3.000
 JDJ  H42  CAN  OBA  111.04  3.000
 JDJ  CAM  CAN  OBA  109.96  3.000
 JDJ  H45  CAM  H44  106.81  3.000
 JDJ  H45  CAM  OAZ  111.05  3.000
 JDJ  H44  CAM  OAZ  111.13  3.000
 JDJ  H45  CAM  CAN  110.06  3.000
 JDJ  H44  CAM  CAN  107.88  3.000
 JDJ  OAZ  CAM  CAN  109.81  3.000
 JDJ  CAL  OAZ  CAM  112.69  3.000
 JDJ  H47  CAL  H46  106.81  3.000
 JDJ  H47  CAL  CAK  107.97  3.000
 JDJ  H46  CAL  CAK  110.01  3.000
 JDJ  H47  CAL  OAZ  111.22  3.000
 JDJ  H46  CAL  OAZ  110.94  3.000
 JDJ  CAK  CAL  OAZ  109.80  3.000
 JDJ  H49  CAK  H48  106.77  3.000
 JDJ  H49  CAK  OAF  110.98  3.000
 JDJ  H48  CAK  OAF  111.26  3.000
 JDJ  H49  CAK  CAL  109.91  3.000
 JDJ  H48  CAK  CAL  107.97  3.000
 JDJ  OAF  CAK  CAL  109.85  3.000
 JDJ  C1   OAF  CAK  112.65  3.000
 JDJ  H51  C1   H50  106.78  3.000
 JDJ  H51  C1   C2   108.01  3.000
 JDJ  H50  C1   C2   109.99  3.000
 JDJ  H51  C1   OAF  110.99  3.000
 JDJ  H50  C1   OAF  110.97  3.000
 JDJ  C2   C1   OAF  110.01  3.000
 JDJ  H53  C2   H52  106.81  3.000
 JDJ  H53  C2   O1   111.86  3.000
 JDJ  H52  C2   O1   111.92  3.000
 JDJ  H53  C2   C1   109.18  3.000
 JDJ  H52  C2   C1   107.29  3.000
 JDJ  O1   C2   C1   109.62  3.000
 JDJ  H54  O1   C2   108.14  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
 JDJ  CONST_01  CBG  CAG  CAI  CBH     0.00   0.0  0
 JDJ  CONST_02  CBG  CAH  CAJ  CBH     0.00   0.0  0
 JDJ  CONST_03  CAG  CAI  CBH  CAJ     0.00   0.0  0
 JDJ  CONST_04  CAG  CBG  CAH  CAJ     0.00   0.0  0
 JDJ  CONST_05  CAI  CBH  CAJ  CAH     0.00   0.0  0
 JDJ  CONST_06  CAI  CAG  CBG  CAH     0.00   0.0  0
 JDJ  CONST_07  CAG  CAI  CBH  CBJ   180.00   0.0  0
 JDJ  CONST_08  CAH  CAJ  CBH  CBJ   180.00   0.0  0
 JDJ  CONST_09  OBF  CBG  CAH  CAJ   180.00   0.0  0
 JDJ  CONST_10  OBF  CBG  CAG  CAI   180.00   0.0  0
 JDJ  CONST_11  H21  CAG  CAI  CBH   180.00   0.0  0
 JDJ  CONST_12  H19  CAH  CAJ  CBH   180.00   0.0  0
 JDJ  CONST_13  H20  CAI  CBH  CAJ   180.00   0.0  0
 JDJ  CONST_14  H18  CAJ  CBH  CAI   180.00   0.0  0
 JDJ  Var_01    CAI  CBH  CBJ  CAY   -10.38  30.0  2
 JDJ  Var_02    CBH  CBJ  CAY  CBI  -168.62  30.0  3
 JDJ  Var_03    CAW  CAX  OBF  CBG   178.53  30.0  3
 JDJ  Var_04    H15  CAE  CBJ  CBH   -64.41  30.0  3
 JDJ  Var_05    H12  CAD  CBJ  CBH  -173.93  30.0  3
 JDJ  Var_06    CBJ  CAY  CBI  CAA    77.47  30.0  3
 JDJ  Var_07    OBE  CAW  CAX  OBF    65.94  30.0  3
 JDJ  Var_08    CAU  CAV  OBE  CAW  -178.62  30.0  3
 JDJ  Var_09    OBD  CAU  CAV  OBE    65.97  30.0  3
 JDJ  Var_10    CAS  CAT  OBD  CAU  -178.46  30.0  3
 JDJ  Var_11    OBC  CAS  CAT  OBD    65.21  30.0  1
 JDJ  Var_12    CAQ  CAR  OBC  CAS   178.32  30.0  3
 JDJ  Var_13    OBB  CAQ  CAR  OBC    64.37  30.0  3
 JDJ  Var_14    CAO  CAP  OBB  CAQ   176.80  30.0  3
 JDJ  Var_15    OBA  CAO  CAP  OBB    66.38  30.0  1
 JDJ  Var_16    CAM  CAN  OBA  CAO  -179.30  30.0  1
 JDJ  Var_17    OAZ  CAM  CAN  OBA    65.19  30.0  1
 JDJ  Var_18    CAK  CAL  OAZ  CAM   178.54  30.0  1
 JDJ  Var_19    OAF  CAK  CAL  OAZ    64.01  30.0  2
 JDJ  Var_20    C2   C1   OAF  CAK   177.02  30.0  3
 JDJ  Var_21    O1   C2   C1   OAF    65.62  30.0  3
 JDJ  Var_22    H4   CAB  CBI  CAA    61.03  30.0  3
 JDJ  Var_23    H7   CAC  CBI  CAA    62.19  30.0  3
 JDJ  Var_24    H1   CAA  CBI  CAB  -179.53  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
 JDJ  plan-1  CBJ  0.020
 JDJ  plan-1  CBH  0.020
 JDJ  plan-1  CAJ  0.020
 JDJ  plan-1  CAH  0.020
 JDJ  plan-1  CAI  0.020
 JDJ  plan-1  CAG  0.020
 JDJ  plan-1  CBG  0.020
 JDJ  plan-1  OBF  0.020
 JDJ  plan-1  H18  0.020
 JDJ  plan-1  H19  0.020
 JDJ  plan-1  H20  0.020
 JDJ  plan-1  H21  0.020

