# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 04:55:11 2022
#   Inital geometry file: a 220 line input string
#   Ligand name: (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{S},12~{a}~{R},14~{a}~{R},14~{b}~{S})-11-carboxy-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-14-oxidanylidene-2,3,4~{a},5,6,7,8,9,10,12,12~{a},14~{a}-dodecahydro-1~{H}-picen-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O
#
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
 FJL  FJL  '(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{S},12~{a}~{R},14~{a}~{R},14~{b}~{S})-11-carboxy-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-14-oxidanylidene-2,3,4~{a},5,6,7,8,9,10,12,12~{a},14~{a}-dodecahydro-1~{H}-picen-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid'  ligand  98  46  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FJL
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
 FJL  C11  C  CT     0  -0.073  27.6848  -1.9140  19.3598
 FJL  C12  C  CT     0  -0.009  25.5319  -0.6460  18.3966
 FJL  C13  C  CH1    0  -0.348  26.7172  -0.6948  19.4127
 FJL  C14  C  CT     0  -0.101  28.9993  -1.5203  20.1474
 FJL  C15  C  CH1    0  -0.171  26.1567  -0.9056  16.9951
 FJL  C16  C  CH2    0  -0.424  28.0363  -2.2769  17.9090
 FJL  C17  C  CT     0  -0.095  25.2619  -0.6246  15.7530
 FJL  C18  C  CH2    0  -0.447  26.8489  -2.2640  16.9605
 FJL  C19  C  C      0   0.267  28.6332  -1.1647  21.5756
 FJL  C20  C  CH1    0  -0.311  29.6388  -1.2777  22.6951
 FJL  C21  C  CT     0  -0.067  30.5038  -2.5447  22.5786
 FJL  C22  C  CH2    0  -0.457  30.0427  -2.6570  20.0761
 FJL  C23  C  CH2    0  -0.437  24.9821   0.7956  18.3793
 FJL  C24  C  CH2    0  -0.423  31.1016  -2.6114  21.1711
 FJL  C25  C  CH1    0   0.116  24.7243   0.8135  15.8837
 FJL  C26  C  C      0   0.424  26.3669  -0.4257  20.8682
 FJL  C27  C  CH3    0  -0.676  27.0111  -3.1542  19.9759
 FJL  C28  C  CH2    0  -0.465  24.0468   1.0793  17.2139
 FJL  C29  C  CH3    0  -0.705  24.3943  -1.6204  18.7494
 FJL  C30  C  CH3    0  -0.691  29.6788  -0.2573  19.5559
 FJL  C31  C  C1     0  -0.423  27.4254  -0.6523  21.8525
 FJL  C32  C  CH2    0  -0.371  30.4648   0.0161  22.8095
 FJL  C33  C  CH2    0  -0.414  31.6125  -2.5238  23.6398
 FJL  C34  C  CT     0  -0.206  31.4802  -0.0164  23.9511
 FJL  C35  C  CH3    0  -0.669  24.1249  -1.6339  15.5613
 FJL  C36  C  CH3    0  -0.672  26.1427  -0.6768  14.4948
 FJL  C37  C  CH2    0  -0.392  32.3942  -1.2198  23.7255
 FJL  C38  C  CH3    0  -0.660  29.6340  -3.7776  22.8410
 FJL  C39  C  CH3    0  -0.650  32.3089   1.2723  23.8963
 FJL  C40  C  C      0   0.435  30.7947  -0.0530  25.3510
 FJL  C41  C  CH1    0   0.289  24.0617   2.2138  14.0646
 FJL  C42  C  CH1    0  -0.016  23.2863   2.0840  12.7505
 FJL  C43  C  CH1    0   0.015  23.4997   3.3471  11.9347
 FJL  C44  C  CH1    0  -0.156  23.9059   4.5442  14.1002
 FJL  C45  C  CH1    0   0.019  23.1374   4.5697  12.7696
 FJL  C46  C  C      0   0.436  23.5480   5.7552  14.9868
 FJL  O01  O  O2     0  -0.522  23.8188   1.0888  14.8177
 FJL  O02  O  O      0  -0.429  25.2855  -0.0082  21.2500
 FJL  O03  O  OC    -1  -0.602  31.4448  -0.5617  26.2875
 FJL  O04  O  O2     0  -0.488  23.6368   3.3432  14.7813
 FJL  O05  O  O      0  -0.601  29.6694   0.4802  25.4476
 FJL  O06  O  OH1    0  -0.662  23.7312   0.9811  12.0024
 FJL  O07  O  OH1    0  -0.667  22.7248   3.2614  10.7638
 FJL  O08  O  OH1    0  -0.705  23.4325   5.7231  12.0305
 FJL  O09  O  OC    -1  -0.553  23.3665   5.5802  16.1926
 FJL  O10  O  O      0  -0.612  23.4936   6.8505  14.3635
 FJL  H1   H  HCH1   0   0.271  27.3291   0.1754  19.1356
 FJL  H2   H  HCH1   0   0.205  26.9622  -0.1568  16.9141
 FJL  H3   H  HCH2   0   0.233  28.5102  -3.2618  17.8935
 FJL  H4   H  HCH2   0   0.226  28.7757  -1.5849  17.5000
 FJL  H5   H  HCH2   0   0.219  26.1472  -3.0699  17.1896
 FJL  H6   H  HCH2   0   0.239  27.2234  -2.4828  15.9599
 FJL  H7   H  HCH1   0   0.236  29.0654  -1.3450  23.6258
 FJL  H8   H  HCH2   0   0.235  29.5553  -3.6309  20.1072
 FJL  H9   H  HCH2   0   0.239  30.5368  -2.6120  19.1019
 FJL  H10  H  HCH2   0   0.212  25.8315   1.4870  18.3145
 FJL  H11  H  HCH2   0   0.248  24.4698   1.0237  19.3112
 FJL  H12  H  HCH2   0   0.227  31.7263  -3.5068  21.0891
 FJL  H13  H  HCH2   0   0.227  31.7773  -1.7669  21.0080
 FJL  H14  H  HCH1   0   0.211  25.5905   1.4887  15.8072
 FJL  H15  H  HCH3   0   0.234  26.6637  -3.0087  20.9977
 FJL  H16  H  HCH3   0   0.248  26.1467  -3.4559  19.3886
 FJL  H17  H  HCH3   0   0.235  27.6831  -4.0119  19.9848
 FJL  H18  H  HCH2   0   0.236  23.7387   2.1267  17.2524
 FJL  H19  H  HCH2   0   0.218  23.1282   0.4905  17.2919
 FJL  H20  H  HCH3   0   0.242  24.2654  -1.7166  19.8246
 FJL  H21  H  HCH3   0   0.233  23.4402  -1.2732  18.3558
 FJL  H22  H  HCH3   0   0.225  24.5424  -2.6229  18.3511
 FJL  H23  H  HCH3   0   0.253  30.6990  -0.1656  19.9246
 FJL  H24  H  HCH3   0   0.246  29.7501  -0.3094  18.4707
 FJL  H25  H  HCH3   0   0.236  29.1678   0.6685  19.8163
 FJL  H26  H  H      0   0.232  27.1789  -0.3781  22.8743
 FJL  H27  H  HCH2   0   0.212  31.0057   0.2114  21.8802
 FJL  H28  H  HCH2   0   0.221  29.7779   0.8532  22.9427
 FJL  H29  H  HCH2   0   0.212  31.1663  -2.7228  24.6193
 FJL  H30  H  HCH2   0   0.212  32.2947  -3.3594  23.4478
 FJL  H31  H  HCH3   0   0.228  23.3260  -1.5354  16.2932
 FJL  H32  H  HCH3   0   0.232  23.6775  -1.5214  14.5729
 FJL  H33  H  HCH3   0   0.229  24.5014  -2.6558  15.6239
 FJL  H34  H  HCH3   0   0.220  27.0391  -0.0612  14.6048
 FJL  H35  H  HCH3   0   0.230  26.4624  -1.6922  14.2614
 FJL  H36  H  HCH3   0   0.230  25.5990  -0.3146  13.6223
 FJL  H37  H  HCH2   0   0.213  33.1318  -1.2925  24.5270
 FJL  H38  H  HCH2   0   0.199  32.9651  -1.0633  22.8024
 FJL  H39  H  HCH3   0   0.224  29.2297  -3.7492  23.8551
 FJL  H40  H  HCH3   0   0.237  28.7849  -3.8569  22.1610
 FJL  H41  H  HCH3   0   0.221  30.2206  -4.6943  22.7430
 FJL  H42  H  HCH3   0   0.218  33.0708   1.2909  24.6787
 FJL  H43  H  HCH3   0   0.213  32.8210   1.3617  22.9348
 FJL  H44  H  HCH3   0   0.217  31.6798   2.1565  24.0196
 FJL  H45  H  HCH1   0   0.177  25.1408   2.3115  13.8350
 FJL  H46  H  HCH1   0   0.211  22.2159   1.9958  12.9958
 FJL  H47  H  HCH1   0   0.196  24.5734   3.4183  11.6890
 FJL  H48  H  HCH1   0   0.220  24.9847   4.6168  13.8673
 FJL  H49  H  HCH1   0   0.186  22.0596   4.5092  13.0049
 FJL  H51  H  HOH1   0   0.454  23.5290   0.1838  12.5030
 FJL  H52  H  HOH1   0   0.446  22.8612   4.0711  10.2612
 FJL  H53  H  HOH1   0   0.439  23.4712   6.4239  12.7263

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
 FJL  O07  C43  single  1.407  0.020  1.407
 FJL  O06  C42  single  1.405  0.020  1.405
 FJL  C43  C42  single  1.519  0.020  1.519
 FJL  C43  C45  single  1.524  0.020  1.524
 FJL  C42  C41  single  1.531  0.020  1.531
 FJL  O08  C45  single  1.401  0.020  1.401
 FJL  C45  C44  single  1.537  0.020  1.537
 FJL  C41  O01  single  1.375  0.020  1.375
 FJL  C41  O04  single  1.403  0.020  1.403
 FJL  C36  C17  single  1.537  0.020  1.537
 FJL  O01  C25  single  1.426  0.020  1.426
 FJL  C44  O04  single  1.407  0.020  1.407
 FJL  C44  C46  single  1.543  0.020  1.543
 FJL  C35  C17  single  1.532  0.020  1.532
 FJL  C17  C25  single  1.541  0.020  1.541
 FJL  C17  C15  single  1.556  0.020  1.556
 FJL  O10  C46  deloc   1.261  0.020  1.261
 FJL  C25  C28  single  1.516  0.020  1.516
 FJL  C46  O09  deloc   1.232  0.020  1.232
 FJL  C15  C18  single  1.525  0.020  1.525
 FJL  C15  C12  single  1.556  0.020  1.556
 FJL  C18  C16  single  1.520  0.020  1.520
 FJL  C28  C23  single  1.521  0.020  1.521
 FJL  C16  C11  single  1.536  0.020  1.536
 FJL  C23  C12  single  1.543  0.020  1.543
 FJL  C12  C29  single  1.539  0.020  1.539
 FJL  C12  C13  single  1.562  0.020  1.562
 FJL  C13  C11  single  1.557  0.020  1.557
 FJL  C13  C26  single  1.521  0.020  1.521
 FJL  C11  C27  single  1.540  0.020  1.540
 FJL  C11  C14  single  1.582  0.020  1.582
 FJL  C30  C14  single  1.551  0.020  1.551
 FJL  C14  C22  single  1.545  0.020  1.545
 FJL  C14  C19  single  1.517  0.020  1.517
 FJL  C22  C24  single  1.524  0.020  1.524
 FJL  C26  O02  double  1.220  0.020  1.220
 FJL  C26  C31  single  1.463  0.020  1.463
 FJL  C24  C21  single  1.531  0.020  1.531
 FJL  C19  C31  double  1.341  0.020  1.341
 FJL  C19  C20  single  1.509  0.020  1.509
 FJL  C32  C20  single  1.539  0.020  1.539
 FJL  C32  C34  single  1.528  0.020  1.528
 FJL  C20  C21  single  1.539  0.020  1.539
 FJL  C21  C38  single  1.531  0.020  1.531
 FJL  C21  C33  single  1.535  0.020  1.535
 FJL  C39  C34  single  1.533  0.020  1.533
 FJL  C37  C33  single  1.523  0.020  1.523
 FJL  C37  C34  single  1.528  0.020  1.528
 FJL  C34  C40  single  1.559  0.020  1.559
 FJL  C40  O05  deloc   1.249  0.020  1.249
 FJL  C40  O03  deloc   1.248  0.020  1.248
 FJL  C13  H1   single  0.970  0.020  1.090
 FJL  C15  H2   single  0.970  0.020  1.090
 FJL  C16  H3   single  0.970  0.020  1.090
 FJL  C16  H4   single  0.970  0.020  1.090
 FJL  C18  H5   single  0.970  0.020  1.090
 FJL  C18  H6   single  0.970  0.020  1.090
 FJL  C20  H7   single  0.970  0.020  1.090
 FJL  C22  H8   single  0.970  0.020  1.090
 FJL  C22  H9   single  0.970  0.020  1.090
 FJL  C23  H10  single  0.970  0.020  1.090
 FJL  C23  H11  single  0.970  0.020  1.090
 FJL  C24  H12  single  0.970  0.020  1.090
 FJL  C24  H13  single  0.970  0.020  1.090
 FJL  C25  H14  single  0.970  0.020  1.090
 FJL  C27  H15  single  0.970  0.020  1.090
 FJL  C27  H16  single  0.970  0.020  1.090
 FJL  C27  H17  single  0.970  0.020  1.090
 FJL  C28  H18  single  0.970  0.020  1.090
 FJL  C28  H19  single  0.970  0.020  1.090
 FJL  C29  H20  single  0.970  0.020  1.090
 FJL  C29  H21  single  0.970  0.020  1.090
 FJL  C29  H22  single  0.970  0.020  1.090
 FJL  C30  H23  single  0.970  0.020  1.090
 FJL  C30  H24  single  0.970  0.020  1.090
 FJL  C30  H25  single  0.970  0.020  1.090
 FJL  C31  H26  single  0.930  0.020  1.080
 FJL  C32  H27  single  0.970  0.020  1.090
 FJL  C32  H28  single  0.970  0.020  1.090
 FJL  C33  H29  single  0.970  0.020  1.090
 FJL  C33  H30  single  0.970  0.020  1.090
 FJL  C35  H31  single  0.970  0.020  1.090
 FJL  C35  H32  single  0.970  0.020  1.090
 FJL  C35  H33  single  0.970  0.020  1.090
 FJL  C36  H34  single  0.970  0.020  1.090
 FJL  C36  H35  single  0.970  0.020  1.090
 FJL  C36  H36  single  0.970  0.020  1.090
 FJL  C37  H37  single  0.970  0.020  1.090
 FJL  C37  H38  single  0.970  0.020  1.090
 FJL  C38  H39  single  0.970  0.020  1.090
 FJL  C38  H40  single  0.970  0.020  1.090
 FJL  C38  H41  single  0.970  0.020  1.090
 FJL  C39  H42  single  0.970  0.020  1.090
 FJL  C39  H43  single  0.970  0.020  1.090
 FJL  C39  H44  single  0.970  0.020  1.090
 FJL  C41  H45  single  0.970  0.020  1.090
 FJL  C42  H46  single  0.970  0.020  1.090
 FJL  C43  H47  single  0.970  0.020  1.090
 FJL  C44  H48  single  0.970  0.020  1.090
 FJL  C45  H49  single  0.970  0.020  1.090
 FJL  O06  H51  single  0.850  0.020  0.980
 FJL  O07  H52  single  0.850  0.020  0.980
 FJL  O08  H53  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
 FJL  C27  C11  C16  106.72  3.000
 FJL  C27  C11  C14  111.39  3.000
 FJL  C16  C11  C14  109.81  3.000
 FJL  C14  C11  C13  107.73  3.000
 FJL  C27  C11  C13  110.18  3.000
 FJL  C16  C11  C13  111.05  3.000
 FJL  C29  C12  C23  109.32  3.000
 FJL  C29  C12  C15  113.43  3.000
 FJL  C23  C12  C15  106.79  3.000
 FJL  C29  C12  C13  113.08  3.000
 FJL  C23  C12  C13  107.87  3.000
 FJL  C15  C12  C13  106.01  3.000
 FJL  H1   C13  C26  103.25  3.000
 FJL  H1   C13  C12  103.51  3.000
 FJL  C26  C13  C12  116.24  3.000
 FJL  H1   C13  C11  105.39  3.000
 FJL  C26  C13  C11  108.31  3.000
 FJL  C12  C13  C11  118.29  3.000
 FJL  C30  C14  C22  106.59  3.000
 FJL  C22  C14  C19  112.28  3.000
 FJL  C30  C14  C19  105.90  3.000
 FJL  C19  C14  C11  109.06  3.000
 FJL  C22  C14  C11  110.80  3.000
 FJL  C30  C14  C11  112.13  3.000
 FJL  H2   C15  C18  105.76  3.000
 FJL  H2   C15  C17  103.81  3.000
 FJL  C18  C15  C17  113.81  3.000
 FJL  H2   C15  C12  104.25  3.000
 FJL  C18  C15  C12  110.56  3.000
 FJL  C17  C15  C12  117.24  3.000
 FJL  H4   C16  H3   105.79  3.000
 FJL  H4   C16  C18  106.85  3.000
 FJL  H3   C16  C18  109.73  3.000
 FJL  H4   C16  C11  111.03  3.000
 FJL  H3   C16  C11  108.99  3.000
 FJL  C18  C16  C11  114.12  3.000
 FJL  C36  C17  C35  107.49  3.000
 FJL  C35  C17  C25  111.49  3.000
 FJL  C36  C17  C25  107.53  3.000
 FJL  C25  C17  C15  107.54  3.000
 FJL  C35  C17  C15  114.05  3.000
 FJL  C36  C17  C15  108.53  3.000
 FJL  H6   C18  H5   105.37  3.000
 FJL  H6   C18  C16  107.61  3.000
 FJL  H5   C18  C16  111.38  3.000
 FJL  H6   C18  C15  110.81  3.000
 FJL  H5   C18  C15  111.14  3.000
 FJL  C16  C18  C15  110.37  3.000
 FJL  C31  C19  C20  118.40  3.000
 FJL  C20  C19  C14  121.35  3.000
 FJL  C31  C19  C14  120.10  3.000
 FJL  H7   C20  C32  105.63  3.000
 FJL  H7   C20  C21  107.94  3.000
 FJL  C32  C20  C21  113.34  3.000
 FJL  H7   C20  C19  106.63  3.000
 FJL  C21  C20  C19  112.34  3.000
 FJL  C32  C20  C19  110.48  3.000
 FJL  C38  C21  C33  107.63  3.000
 FJL  C33  C21  C24  110.75  3.000
 FJL  C38  C21  C24  110.14  3.000
 FJL  C33  C21  C20  110.03  3.000
 FJL  C38  C21  C20  109.31  3.000
 FJL  C24  C21  C20  108.97  3.000
 FJL  H9   C22  H8   105.33  3.000
 FJL  H9   C22  C24  108.97  3.000
 FJL  H8   C22  C24  108.49  3.000
 FJL  H9   C22  C14  108.43  3.000
 FJL  H8   C22  C14  110.75  3.000
 FJL  C24  C22  C14  114.47  3.000
 FJL  H11  C23  H10  106.44  3.000
 FJL  H11  C23  C28  109.13  3.000
 FJL  H10  C23  C28  108.26  3.000
 FJL  H11  C23  C12  110.74  3.000
 FJL  H10  C23  C12  108.27  3.000
 FJL  C28  C23  C12  113.70  3.000
 FJL  H13  C24  H12  105.53  3.000
 FJL  H13  C24  C22  110.19  3.000
 FJL  H12  C24  C22  108.55  3.000
 FJL  H13  C24  C21  110.17  3.000
 FJL  H12  C24  C21  109.11  3.000
 FJL  C22  C24  C21  113.00  3.000
 FJL  H14  C25  O01  109.23  3.000
 FJL  H14  C25  C28  107.76  3.000
 FJL  O01  C25  C28  109.78  3.000
 FJL  H14  C25  C17  106.98  3.000
 FJL  C28  C25  C17  113.20  3.000
 FJL  O01  C25  C17  109.78  3.000
 FJL  O02  C26  C31  118.92  3.000
 FJL  C31  C26  C13  116.72  3.000
 FJL  O02  C26  C13  124.33  3.000
 FJL  H17  C27  H16  106.03  3.000
 FJL  H17  C27  H15  107.11  3.000
 FJL  H16  C27  H15  106.87  3.000
 FJL  H17  C27  C11  111.55  3.000
 FJL  H16  C27  C11  110.79  3.000
 FJL  H15  C27  C11  114.04  3.000
 FJL  H19  C28  H18  106.07  3.000
 FJL  H19  C28  C25  110.08  3.000
 FJL  H18  C28  C25  108.96  3.000
 FJL  H19  C28  C23  111.18  3.000
 FJL  H18  C28  C23  108.98  3.000
 FJL  C25  C28  C23  111.39  3.000
 FJL  H22  C29  H21  106.29  3.000
 FJL  H22  C29  H20  107.25  3.000
 FJL  H21  C29  H20  106.36  3.000
 FJL  H22  C29  C12  113.49  3.000
 FJL  H21  C29  C12  111.28  3.000
 FJL  H20  C29  C12  111.74  3.000
 FJL  H25  C30  H24  108.04  3.000
 FJL  H25  C30  H23  106.68  3.000
 FJL  H24  C30  H23  106.27  3.000
 FJL  H25  C30  C14  113.29  3.000
 FJL  H24  C30  C14  111.70  3.000
 FJL  H23  C30  C14  110.48  3.000
 FJL  H26  C31  C26  115.44  3.000
 FJL  H26  C31  C19  119.68  3.000
 FJL  C26  C31  C19  124.88  3.000
 FJL  H28  C32  H27  106.16  3.000
 FJL  H28  C32  C34  110.08  3.000
 FJL  H27  C32  C34  108.07  3.000
 FJL  H28  C32  C20  108.43  3.000
 FJL  H27  C32  C20  110.65  3.000
 FJL  C34  C32  C20  113.22  3.000
 FJL  H30  C33  H29  105.78  3.000
 FJL  H30  C33  C37  110.08  3.000
 FJL  H29  C33  C37  108.33  3.000
 FJL  H30  C33  C21  108.55  3.000
 FJL  H29  C33  C21  108.77  3.000
 FJL  C37  C33  C21  114.92  3.000
 FJL  C40  C34  C39  106.83  3.000
 FJL  C40  C34  C37  112.15  3.000
 FJL  C39  C34  C37  109.48  3.000
 FJL  C40  C34  C32  112.28  3.000
 FJL  C37  C34  C32  107.69  3.000
 FJL  C39  C34  C32  108.34  3.000
 FJL  H33  C35  H32  106.87  3.000
 FJL  H33  C35  H31  107.44  3.000
 FJL  H32  C35  H31  107.40  3.000
 FJL  H33  C35  C17  110.71  3.000
 FJL  H32  C35  C17  110.47  3.000
 FJL  H31  C35  C17  113.64  3.000
 FJL  H36  C36  H35  106.53  3.000
 FJL  H36  C36  H34  107.61  3.000
 FJL  H35  C36  H34  107.80  3.000
 FJL  H36  C36  C17  110.99  3.000
 FJL  H35  C36  C17  112.04  3.000
 FJL  H34  C36  C17  111.62  3.000
 FJL  H38  C37  H37  106.00  3.000
 FJL  H38  C37  C34  108.87  3.000
 FJL  H37  C37  C34  110.38  3.000
 FJL  H38  C37  C33  110.00  3.000
 FJL  H37  C37  C33  109.34  3.000
 FJL  C34  C37  C33  112.07  3.000
 FJL  H41  C38  H40  107.51  3.000
 FJL  H41  C38  H39  107.69  3.000
 FJL  H40  C38  H39  107.02  3.000
 FJL  H41  C38  C21  110.80  3.000
 FJL  H40  C38  C21  113.20  3.000
 FJL  H39  C38  C21  110.39  3.000
 FJL  H44  C39  H43  107.63  3.000
 FJL  H44  C39  H42  107.89  3.000
 FJL  H43  C39  H42  107.57  3.000
 FJL  H44  C39  C34  111.41  3.000
 FJL  H43  C39  C34  110.70  3.000
 FJL  H42  C39  C34  111.46  3.000
 FJL  O05  C40  O03  125.81  3.000
 FJL  O03  C40  C34  117.01  3.000
 FJL  O05  C40  C34  117.10  3.000
 FJL  H45  C41  O04  109.26  3.000
 FJL  H45  C41  O01  110.97  3.000
 FJL  O04  C41  O01  108.98  3.000
 FJL  H45  C41  C42  108.84  3.000
 FJL  O04  C41  C42  110.68  3.000
 FJL  O01  C41  C42  108.12  3.000
 FJL  H46  C42  O06  111.31  3.000
 FJL  H46  C42  C43  108.82  3.000
 FJL  O06  C42  C43  108.81  3.000
 FJL  H46  C42  C41  107.92  3.000
 FJL  C43  C42  C41  108.62  3.000
 FJL  O06  C42  C41  111.29  3.000
 FJL  H47  C43  O07  110.76  3.000
 FJL  H47  C43  C45  107.55  3.000
 FJL  O07  C43  C45  111.96  3.000
 FJL  H47  C43  C42  108.05  3.000
 FJL  C45  C43  C42  109.85  3.000
 FJL  O07  C43  C42  108.60  3.000
 FJL  H48  C44  O04  110.16  3.000
 FJL  H48  C44  C46  107.20  3.000
 FJL  O04  C44  C46  110.34  3.000
 FJL  H48  C44  C45  107.72  3.000
 FJL  C46  C44  C45  111.62  3.000
 FJL  O04  C44  C45  109.74  3.000
 FJL  H49  C45  O08  111.27  3.000
 FJL  H49  C45  C44  107.61  3.000
 FJL  O08  C45  C44  111.41  3.000
 FJL  H49  C45  C43  107.74  3.000
 FJL  C44  C45  C43  110.00  3.000
 FJL  O08  C45  C43  108.74  3.000
 FJL  O10  C46  O09  126.92  3.000
 FJL  O09  C46  C44  119.02  3.000
 FJL  O10  C46  C44  114.05  3.000
 FJL  C41  O01  C25  117.08  3.000
 FJL  C44  O04  C41  112.46  3.000
 FJL  H51  O06  C42  107.86  3.000
 FJL  H52  O07  C43  107.77  3.000
 FJL  H53  O08  C45  102.74  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
 FJL  Var_01  C26  C31  C19  C14    1.75   0.0  0
 FJL  Var_02  C15  C18  C16  C11   56.05  30.0  1
 FJL  Var_03  C25  C28  C23  C12  -57.36  30.0  1
 FJL  Var_04  C19  C31  C26  C13   -5.01  30.0  1
 FJL  Var_05  C21  C24  C22  C14   53.35  30.0  1
 FJL  Var_06  C34  C37  C33  C21   55.37  30.0  1
 FJL  Var_07  H34  C36  C17  C15  -49.94  30.0  3
 FJL  Var_08  H31  C35  C17  C15   71.76  30.0  3

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
 FJL  chir_01  C11  C13  C16  C14  negativ
 FJL  chir_02  C12  C23  C15  C13  negativ
 FJL  chir_03  C13  C26  C11  C12  negativ
 FJL  chir_04  C14  C11  C22  C19  positiv
 FJL  chir_05  C15  C17  C18  C12  positiv
 FJL  chir_06  C20  C19  C32  C21  positiv
 FJL  chir_07  C21  C20  C24  C33  negativ
 FJL  chir_08  C25  O01  C17  C28  positiv
 FJL  chir_09  C34  C32  C37  C40  positiv
 FJL  chir_10  C41  C42  O01  O04  positiv
 FJL  chir_11  C42  O06  C41  C43  negativ
 FJL  chir_12  C43  O07  C42  C45  positiv
 FJL  chir_13  C44  O04  C46  C45  positiv
 FJL  chir_14  C45  O08  C44  C43  positiv

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
 FJL  plan-1  C13  0.020
 FJL  plan-1  C26  0.020
 FJL  plan-1  C31  0.020
 FJL  plan-1  O02  0.020
 FJL  plan-2  C34  0.020
 FJL  plan-2  C40  0.020
 FJL  plan-2  O03  0.020
 FJL  plan-2  O05  0.020
 FJL  plan-3  C44  0.020
 FJL  plan-3  C46  0.020
 FJL  plan-3  O09  0.020
 FJL  plan-3  O10  0.020
 FJL  plan-4  C14  0.020
 FJL  plan-4  C19  0.020
 FJL  plan-4  C20  0.020
 FJL  plan-4  C26  0.020
 FJL  plan-4  C31  0.020
 FJL  plan-4  H26  0.020

