# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 06:19:26 2020
#   Inital geometry file: a 293 line input string
#   Ligand name: 3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-nonadecaoxanonapentacontane-1,59-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
#
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
 9FO  9FO  3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-nonadecaoxanonapentacontane-1,59-diol  ligand  143  61  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9FO
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
 9FO  OAA  O  OH1   0  -0.672  -25.4204   2.6883   1.3768
 9FO  CAB  C  CH2   0  -0.185  -24.2832   3.5147   1.2755
 9FO  CAC  C  CH2   0  -0.160  -23.2140   3.0194   2.2151
 9FO  OAD  O  O2    0  -0.486  -22.7531   1.7583   1.7996
 9FO  CAE  C  CH2   0  -0.168  -21.7669   1.2365   2.6526
 9FO  CAF  C  CH2   0  -0.170  -21.2972  -0.0978   2.1334
 9FO  OAG  O  O2    0  -0.485  -20.6375   0.0775   0.9056
 9FO  CAH  C  CH2   0  -0.169  -20.1504  -1.1268   0.3721
 9FO  CAI  C  CH2   0  -0.168  -19.4248  -0.8535  -0.9201
 9FO  OAJ  O  O2    0  -0.485  -18.2826  -0.0765  -0.6652
 9FO  CAK  C  CH2   0  -0.169  -17.5459   0.2099  -1.8262
 9FO  CAL  C  CH2   0  -0.168  -16.3798   1.0986  -1.4784
 9FO  OAM  O  O2    0  -0.486  -15.4831   0.4027  -0.6502
 9FO  CAN  C  CH2   0  -0.169  -14.4298   1.2106  -0.1906
 9FO  CAO  C  CH2   0  -0.169  -13.5194   0.4044   0.6990
 9FO  OAP  O  O2    0  -0.486  -12.8429  -0.5647  -0.0605
 9FO  CAQ  C  CH2   0  -0.168  -11.9756  -1.3512   0.7157
 9FO  CAR  C  CH2   0  -0.171  -11.1979  -2.2871  -0.1735
 9FO  OAS  O  O2    0  -0.484  -10.3560  -1.5451  -1.0181
 9FO  CAT  C  CH2   0  -0.169   -9.5342  -2.3567  -1.8174
 9FO  CAU  C  CH2   0  -0.170   -8.6778  -1.4941  -2.7086
 9FO  OAV  O  O2    0  -0.484   -7.8115  -0.7148  -1.9243
 9FO  CAW  C  CH2   0  -0.170   -6.9452   0.0775  -2.6952
 9FO  CAX  C  CH2   0  -0.169   -6.1052   0.9419  -1.7903
 9FO  OAY  O  O2    0  -0.485   -5.2751   0.1343  -0.9952
 9FO  CAZ  C  CH2   0  -0.170   -4.4629   0.8815  -0.1264
 9FO  CBA  C  CH2   0  -0.169   -3.6452  -0.0488   0.7321
 9FO  OBB  O  O2    0  -0.485   -2.7362  -0.7590  -0.0692
 9FO  CBC  C  CH2   0  -0.169   -1.9746  -1.6867   0.6604
 9FO  CBD  C  CH2   0  -0.168   -0.9912  -2.3676  -0.2566
 9FO  OBE  O  O2    0  -0.486   -0.0332  -1.4364  -0.6907
 9FO  CBF  C  CH2   0  -0.169    0.8889  -1.9793  -1.6005
 9FO  CBG  C  CH2   0  -0.168    1.9000  -0.9286  -1.9825
 9FO  OBH  O  O2    0  -0.486    2.6840  -0.6034  -0.8635
 9FO  CBI  C  CH2   0  -0.168    3.5887   0.4424  -1.1093
 9FO  CBJ  C  CH2   0  -0.169    4.3908   0.7167   0.1367
 9FO  OBK  O  O2    0  -0.485    5.2213  -0.3815   0.4156
 9FO  CBL  C  CH2   0  -0.168    5.9912  -0.2028   1.5766
 9FO  CBM  C  CH2   0  -0.170    6.9068  -1.3846   1.7658
 9FO  OBN  O  O2    0  -0.485    7.8474  -1.4272   0.7233
 9FO  CBO  C  CH2   0  -0.170    8.7587  -2.4872   0.8578
 9FO  CBP  C  CH2   0  -0.170    9.7020  -2.5023  -0.3169
 9FO  OBQ  O  O2    0  -0.485   10.4733  -1.3281  -0.3253
 9FO  CBR  C  CH2   0  -0.170   11.4090  -1.3062  -1.3731
 9FO  CBS  C  CH2   0  -0.168   12.1177   0.0230  -1.4022
 9FO  OBT  O  O2    0  -0.485   12.8844   0.1871  -0.2367
 9FO  CBU  C  CH2   0  -0.168   13.5863   1.4040  -0.2214
 9FO  CBV  C  CH2   0  -0.170   14.3909   1.5176   1.0474
 9FO  OBW  O  O2    0  -0.485   15.3869   0.5275   1.0703
 9FO  CBX  C  CH2   0  -0.170   16.2248   0.6286   2.1932
 9FO  CBY  C  CH2   0  -0.170   17.2549  -0.4704   2.1616
 9FO  OBZ  O  O2    0  -0.485   18.0894  -0.3052   1.0440
 9FO  CCA  C  CH2   0  -0.170   19.1040  -1.2743   0.9757
 9FO  CCB  C  CH2   0  -0.168   19.9319  -1.0569  -0.2644
 9FO  OCC  O  O2    0  -0.485   20.6000   0.1758  -0.1783
 9FO  CCD  C  CH2   0  -0.170   21.3886   0.4464  -1.3088
 9FO  CCE  C  CH2   0  -0.167   22.0289   1.8037  -1.1725
 9FO  OCF  O  O2    0  -0.486   22.9440   1.7973  -0.1072
 9FO  CCG  C  CH2   0  -0.160   23.5653   3.0442   0.0786
 9FO  CCH  C  CH2   0  -0.185   24.5076   2.9819   1.2531
 9FO  OCI  O  OH1   0  -0.672   25.5693   2.1025   0.9605
 9FO  H1   H  HOH1  0   0.455  -26.0934   3.0330   0.7837
 9FO  H2   H  HCH2  0   0.200  -23.8851   3.5384   0.2524
 9FO  H3   H  HCH2  0   0.202  -24.5054   4.5527   1.5536
 9FO  H4   H  HCH2  0   0.204  -22.3967   3.7540   2.2221
 9FO  H5   H  HCH2  0   0.201  -23.6090   2.9754   3.2410
 9FO  H6   H  HCH2  0   0.203  -20.9139   1.9256   2.7385
 9FO  H7   H  HCH2  0   0.207  -22.1600   1.0909   3.6687
 9FO  H8   H  HCH2  0   0.207  -20.6255  -0.5402   2.8827
 9FO  H9   H  HCH2  0   0.204  -22.1516  -0.7826   2.0305
 9FO  H10  H  HCH2  0   0.204  -19.4765  -1.6283   1.0817
 9FO  H11  H  HCH2  0   0.207  -20.9693  -1.8295   0.1633
 9FO  H12  H  HCH2  0   0.207  -19.1569  -1.8187  -1.3721
 9FO  H13  H  HCH2  0   0.204  -20.0967  -0.3463  -1.6279
 9FO  H14  H  HCH2  0   0.205  -17.1871  -0.7128  -2.3053
 9FO  H15  H  HCH2  0   0.207  -18.1642   0.7336  -2.5687
 9FO  H16  H  HCH2  0   0.208  -15.8944   1.4137  -2.4127
 9FO  H17  H  HCH2  0   0.204  -16.7417   2.0123  -0.9852
 9FO  H18  H  HCH2  0   0.204  -13.8573   1.6326  -1.0295
 9FO  H19  H  HCH2  0   0.207  -14.8120   2.0606   0.3921
 9FO  H20  H  HCH2  0   0.208  -12.8099   1.0933   1.1787
 9FO  H21  H  HCH2  0   0.204  -14.1045  -0.0600   1.5062
 9FO  H22  H  HCH2  0   0.204  -11.2796  -0.7215   1.2882
 9FO  H23  H  HCH2  0   0.207  -12.5328  -1.9541   1.4464
 9FO  H24  H  HCH2  0   0.207  -10.6181  -2.9619   0.4715
 9FO  H25  H  HCH2  0   0.205  -11.8861  -2.9171  -0.7553
 9FO  H26  H  HCH2  0   0.205   -8.8970  -3.0030  -1.1966
 9FO  H27  H  HCH2  0   0.207  -10.1315  -3.0199  -2.4585
 9FO  H28  H  HCH2  0   0.207   -8.1172  -2.1559  -3.3835
 9FO  H29  H  HCH2  0   0.205   -9.3140  -0.8591  -3.3419
 9FO  H30  H  HCH2  0   0.205   -6.2977  -0.5467  -3.3279
 9FO  H31  H  HCH2  0   0.207   -7.5063   0.7393  -3.3697
 9FO  H32  H  HCH2  0   0.207   -5.5137   1.6207  -2.4206
 9FO  H33  H  HCH2  0   0.205   -6.7552   1.5722  -1.1664
 9FO  H34  H  HCH2  0   0.205   -3.7998   1.5564  -0.6870
 9FO  H35  H  HCH2  0   0.207   -5.0696   1.5121   0.5382
 9FO  H36  H  HCH2  0   0.207   -3.1211   0.5535   1.4876
 9FO  H37  H  HCH2  0   0.204   -4.3111  -0.7329   1.2779
 9FO  H38  H  HCH2  0   0.204   -1.4357  -1.1975   1.4849
 9FO  H39  H  HCH2  0   0.207   -2.6156  -2.4560   1.1132
 9FO  H40  H  HCH2  0   0.207   -0.5204  -3.1931   0.2956
 9FO  H41  H  HCH2  0   0.204   -1.5222  -2.8164  -1.1088
 9FO  H42  H  HCH2  0   0.204    1.4019  -2.8529  -1.1725
 9FO  H43  H  HCH2  0   0.207    0.3864  -2.3235  -2.5152
 9FO  H44  H  HCH2  0   0.207    2.5179  -1.3271  -2.7992
 9FO  H45  H  HCH2  0   0.204    1.3839  -0.0411  -2.3762
 9FO  H46  H  HCH2  0   0.204    4.2638   0.1993  -1.9428
 9FO  H47  H  HCH2  0   0.207    3.0603   1.3648  -1.3878
 9FO  H48  H  HCH2  0   0.207    4.9826   1.6284  -0.0253
 9FO  H49  H  HCH2  0   0.204    3.7119   0.9235   0.9769
 9FO  H50  H  HCH2  0   0.204    6.5834   0.7221   1.5199
 9FO  H51  H  HCH2  0   0.207    5.3533  -0.1170   2.4675
 9FO  H52  H  HCH2  0   0.207    7.4013  -1.2816   2.7418
 9FO  H53  H  HCH2  0   0.205    6.3198  -2.3137   1.8048
 9FO  H54  H  HCH2  0   0.204    9.3274  -2.4023   1.7953
 9FO  H55  H  HCH2  0   0.207    8.2398  -3.4557   0.8899
 9FO  H56  H  HCH2  0   0.207   10.3372  -3.3952  -0.2314
 9FO  H57  H  HCH2  0   0.205    9.1361  -2.6047  -1.2543
 9FO  H58  H  HCH2  0   0.205   12.1378  -2.1225  -1.2667
 9FO  H59  H  HCH2  0   0.207   10.9167  -1.4446  -2.3460
 9FO  H60  H  HCH2  0   0.207   12.7515   0.0493  -2.2998
 9FO  H61  H  HCH2  0   0.204   11.3826   0.8342  -1.5083
 9FO  H62  H  HCH2  0   0.204   14.2514   1.4853  -1.0935
 9FO  H63  H  HCH2  0   0.207   12.8979   2.2595  -0.2661
 9FO  H64  H  HCH2  0   0.207   14.8324   2.5238   1.0792
 9FO  H65  H  HCH2  0   0.205   13.7304   1.4335   1.9226
 9FO  H66  H  HCH2  0   0.205   16.7223   1.6090   2.2251
 9FO  H67  H  HCH2  0   0.207   15.6520   0.5353   3.1266
 9FO  H68  H  HCH2  0   0.207   17.8302  -0.4259   3.0972
 9FO  H69  H  HCH2  0   0.205   16.7593  -1.4520   2.1426
 9FO  H70  H  HCH2  0   0.205   19.7454  -1.2361   1.8679
 9FO  H71  H  HCH2  0   0.207   18.6822  -2.2883   0.9318
 9FO  H72  H  HCH2  0   0.207   20.6438  -1.8898  -0.3504
 9FO  H73  H  HCH2  0   0.204   19.2893  -1.0946  -1.1560
 9FO  H74  H  HCH2  0   0.204   22.1629  -0.3228  -1.4439
 9FO  H75  H  HCH2  0   0.206   20.7804   0.4492  -2.2243
 9FO  H76  H  HCH2  0   0.206   22.5276   2.0403  -2.1229
 9FO  H77  H  HCH2  0   0.203   21.2537   2.5690  -1.0216
 9FO  H78  H  HCH2  0   0.201   24.1130   3.3499  -0.8253
 9FO  H79  H  HCH2  0   0.204   22.8213   3.8285   0.2773
 9FO  H80  H  HCH2  0   0.201   24.8621   4.0032   1.4417
 9FO  H81  H  HCH2  0   0.201   23.9529   2.6684   2.1470
 9FO  H82  H  HOH1  0   0.455   26.1348   2.0505   1.7359

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
 9FO  OBN  CBO  single  1.404  0.020  1.404
 9FO  OBN  CBM  single  1.405  0.020  1.405
 9FO  CBO  CBP  single  1.507  0.020  1.507
 9FO  CAT  CAU  single  1.507  0.020  1.507
 9FO  CAT  OAS  single  1.405  0.020  1.405
 9FO  CAU  OAV  single  1.405  0.020  1.405
 9FO  OAV  CAW  single  1.404  0.020  1.404
 9FO  CBP  OBQ  single  1.405  0.020  1.405
 9FO  CBM  CBL  single  1.507  0.020  1.507
 9FO  CAW  CAX  single  1.507  0.020  1.507
 9FO  CAX  OAY  single  1.405  0.020  1.405
 9FO  CBL  OBK  single  1.405  0.020  1.405
 9FO  OCC  CCD  single  1.405  0.020  1.405
 9FO  OCC  CCB  single  1.405  0.020  1.405
 9FO  OAS  CAR  single  1.405  0.020  1.405
 9FO  CAF  OAG  single  1.405  0.020  1.405
 9FO  CAF  CAE  single  1.507  0.020  1.507
 9FO  OBQ  CBR  single  1.405  0.020  1.405
 9FO  OAG  CAH  single  1.404  0.020  1.404
 9FO  CCD  CCE  single  1.507  0.020  1.507
 9FO  CCB  CCA  single  1.507  0.020  1.507
 9FO  OAY  CAZ  single  1.405  0.020  1.405
 9FO  CBR  CBS  single  1.507  0.020  1.507
 9FO  OBK  CBJ  single  1.405  0.020  1.405
 9FO  CAH  CAI  single  1.507  0.020  1.507
 9FO  OAD  CAE  single  1.404  0.020  1.404
 9FO  OAD  CAC  single  1.405  0.020  1.405
 9FO  CAR  CAQ  single  1.507  0.020  1.507
 9FO  CAZ  CBA  single  1.507  0.020  1.507
 9FO  OCF  CCE  single  1.404  0.020  1.404
 9FO  OCF  CCG  single  1.405  0.020  1.405
 9FO  CBJ  CBI  single  1.507  0.020  1.507
 9FO  CCA  OBZ  single  1.405  0.020  1.405
 9FO  CAI  OAJ  single  1.405  0.020  1.405
 9FO  CBS  OBT  single  1.405  0.020  1.405
 9FO  CAQ  OAP  single  1.405  0.020  1.405
 9FO  CAC  CAB  single  1.507  0.020  1.507
 9FO  CCG  CCH  single  1.507  0.020  1.507
 9FO  CBA  OBB  single  1.405  0.020  1.405
 9FO  OBZ  CBY  single  1.405  0.020  1.405
 9FO  CCH  OCI  single  1.409  0.020  1.409
 9FO  OBT  CBU  single  1.405  0.020  1.405
 9FO  CAB  OAA  single  1.409  0.020  1.409
 9FO  OAJ  CAK  single  1.405  0.020  1.405
 9FO  CBI  OBH  single  1.404  0.020  1.404
 9FO  OAP  CAO  single  1.405  0.020  1.405
 9FO  OBB  CBC  single  1.405  0.020  1.405
 9FO  CAO  CAN  single  1.507  0.020  1.507
 9FO  CAK  CAL  single  1.507  0.020  1.507
 9FO  OBH  CBG  single  1.404  0.020  1.404
 9FO  CBY  CBX  single  1.507  0.020  1.507
 9FO  CBC  CBD  single  1.507  0.020  1.507
 9FO  CBU  CBV  single  1.507  0.020  1.507
 9FO  OBW  CBV  single  1.405  0.020  1.405
 9FO  OBW  CBX  single  1.405  0.020  1.405
 9FO  CAL  OAM  single  1.405  0.020  1.405
 9FO  OAM  CAN  single  1.405  0.020  1.405
 9FO  OBE  CBD  single  1.405  0.020  1.405
 9FO  OBE  CBF  single  1.405  0.020  1.405
 9FO  CBG  CBF  single  1.507  0.020  1.507
 9FO  OAA  H1   single  0.850  0.020  0.980
 9FO  CAB  H2   single  0.970  0.020  1.090
 9FO  CAB  H3   single  0.970  0.020  1.090
 9FO  CAC  H4   single  0.970  0.020  1.090
 9FO  CAC  H5   single  0.970  0.020  1.090
 9FO  CAE  H6   single  0.970  0.020  1.090
 9FO  CAE  H7   single  0.970  0.020  1.090
 9FO  CAF  H8   single  0.970  0.020  1.090
 9FO  CAF  H9   single  0.970  0.020  1.090
 9FO  CAH  H10  single  0.970  0.020  1.090
 9FO  CAH  H11  single  0.970  0.020  1.090
 9FO  CAI  H12  single  0.970  0.020  1.090
 9FO  CAI  H13  single  0.970  0.020  1.090
 9FO  CAK  H14  single  0.970  0.020  1.090
 9FO  CAK  H15  single  0.970  0.020  1.090
 9FO  CAL  H16  single  0.970  0.020  1.090
 9FO  CAL  H17  single  0.970  0.020  1.090
 9FO  CAN  H18  single  0.970  0.020  1.090
 9FO  CAN  H19  single  0.970  0.020  1.090
 9FO  CAO  H20  single  0.970  0.020  1.090
 9FO  CAO  H21  single  0.970  0.020  1.090
 9FO  CAQ  H22  single  0.970  0.020  1.090
 9FO  CAQ  H23  single  0.970  0.020  1.090
 9FO  CAR  H24  single  0.970  0.020  1.090
 9FO  CAR  H25  single  0.970  0.020  1.090
 9FO  CAT  H26  single  0.970  0.020  1.090
 9FO  CAT  H27  single  0.970  0.020  1.090
 9FO  CAU  H28  single  0.970  0.020  1.090
 9FO  CAU  H29  single  0.970  0.020  1.090
 9FO  CAW  H30  single  0.970  0.020  1.090
 9FO  CAW  H31  single  0.970  0.020  1.090
 9FO  CAX  H32  single  0.970  0.020  1.090
 9FO  CAX  H33  single  0.970  0.020  1.090
 9FO  CAZ  H34  single  0.970  0.020  1.090
 9FO  CAZ  H35  single  0.970  0.020  1.090
 9FO  CBA  H36  single  0.970  0.020  1.090
 9FO  CBA  H37  single  0.970  0.020  1.090
 9FO  CBC  H38  single  0.970  0.020  1.090
 9FO  CBC  H39  single  0.970  0.020  1.090
 9FO  CBD  H40  single  0.970  0.020  1.090
 9FO  CBD  H41  single  0.970  0.020  1.090
 9FO  CBF  H42  single  0.970  0.020  1.090
 9FO  CBF  H43  single  0.970  0.020  1.090
 9FO  CBG  H44  single  0.970  0.020  1.090
 9FO  CBG  H45  single  0.970  0.020  1.090
 9FO  CBI  H46  single  0.970  0.020  1.090
 9FO  CBI  H47  single  0.970  0.020  1.090
 9FO  CBJ  H48  single  0.970  0.020  1.090
 9FO  CBJ  H49  single  0.970  0.020  1.090
 9FO  CBL  H50  single  0.970  0.020  1.090
 9FO  CBL  H51  single  0.970  0.020  1.090
 9FO  CBM  H52  single  0.970  0.020  1.090
 9FO  CBM  H53  single  0.970  0.020  1.090
 9FO  CBO  H54  single  0.970  0.020  1.090
 9FO  CBO  H55  single  0.970  0.020  1.090
 9FO  CBP  H56  single  0.970  0.020  1.090
 9FO  CBP  H57  single  0.970  0.020  1.090
 9FO  CBR  H58  single  0.970  0.020  1.090
 9FO  CBR  H59  single  0.970  0.020  1.090
 9FO  CBS  H60  single  0.970  0.020  1.090
 9FO  CBS  H61  single  0.970  0.020  1.090
 9FO  CBU  H62  single  0.970  0.020  1.090
 9FO  CBU  H63  single  0.970  0.020  1.090
 9FO  CBV  H64  single  0.970  0.020  1.090
 9FO  CBV  H65  single  0.970  0.020  1.090
 9FO  CBX  H66  single  0.970  0.020  1.090
 9FO  CBX  H67  single  0.970  0.020  1.090
 9FO  CBY  H68  single  0.970  0.020  1.090
 9FO  CBY  H69  single  0.970  0.020  1.090
 9FO  CCA  H70  single  0.970  0.020  1.090
 9FO  CCA  H71  single  0.970  0.020  1.090
 9FO  CCB  H72  single  0.970  0.020  1.090
 9FO  CCB  H73  single  0.970  0.020  1.090
 9FO  CCD  H74  single  0.970  0.020  1.090
 9FO  CCD  H75  single  0.970  0.020  1.090
 9FO  CCE  H76  single  0.970  0.020  1.090
 9FO  CCE  H77  single  0.970  0.020  1.090
 9FO  CCG  H78  single  0.970  0.020  1.090
 9FO  CCG  H79  single  0.970  0.020  1.090
 9FO  CCH  H80  single  0.970  0.020  1.090
 9FO  CCH  H81  single  0.970  0.020  1.090
 9FO  OCI  H82  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
 9FO  H1   OAA  CAB  108.08  3.000
 9FO  H3   CAB  H2   106.80  3.000
 9FO  H3   CAB  CAC  107.25  3.000
 9FO  H2   CAB  CAC  109.32  3.000
 9FO  H3   CAB  OAA  111.91  3.000
 9FO  H2   CAB  OAA  111.85  3.000
 9FO  CAC  CAB  OAA  109.57  3.000
 9FO  H5   CAC  H4   106.73  3.000
 9FO  H5   CAC  OAD  110.94  3.000
 9FO  H4   CAC  OAD  110.96  3.000
 9FO  H5   CAC  CAB  109.87  3.000
 9FO  H4   CAC  CAB  108.17  3.000
 9FO  OAD  CAC  CAB  110.07  3.000
 9FO  CAE  OAD  CAC  112.59  3.000
 9FO  H7   CAE  H6   106.74  3.000
 9FO  H7   CAE  CAF  108.22  3.000
 9FO  H6   CAE  CAF  109.87  3.000
 9FO  H7   CAE  OAD  111.07  3.000
 9FO  H6   CAE  OAD  111.05  3.000
 9FO  CAF  CAE  OAD  109.79  3.000
 9FO  H9   CAF  H8   106.73  3.000
 9FO  H9   CAF  OAG  111.15  3.000
 9FO  H8   CAF  OAG  111.04  3.000
 9FO  H9   CAF  CAE  109.96  3.000
 9FO  H8   CAF  CAE  108.18  3.000
 9FO  OAG  CAF  CAE  109.70  3.000
 9FO  CAH  OAG  CAF  112.82  3.000
 9FO  H11  CAH  H10  106.72  3.000
 9FO  H11  CAH  CAI  108.17  3.000
 9FO  H10  CAH  CAI  109.93  3.000
 9FO  H11  CAH  OAG  111.22  3.000
 9FO  H10  CAH  OAG  111.01  3.000
 9FO  CAI  CAH  OAG  109.71  3.000
 9FO  H13  CAI  H12  106.81  3.000
 9FO  H13  CAI  OAJ  111.00  3.000
 9FO  H12  CAI  OAJ  111.24  3.000
 9FO  H13  CAI  CAH  109.96  3.000
 9FO  H12  CAI  CAH  108.11  3.000
 9FO  OAJ  CAI  CAH  109.65  3.000
 9FO  CAK  OAJ  CAI  112.91  3.000
 9FO  H15  CAK  H14  106.80  3.000
 9FO  H15  CAK  CAL  108.08  3.000
 9FO  H14  CAK  CAL  110.05  3.000
 9FO  H15  CAK  OAJ  111.13  3.000
 9FO  H14  CAK  OAJ  111.11  3.000
 9FO  CAL  CAK  OAJ  109.60  3.000
 9FO  H17  CAL  H16  106.77  3.000
 9FO  H17  CAL  OAM  110.93  3.000
 9FO  H16  CAL  OAM  111.18  3.000
 9FO  H17  CAL  CAK  109.81  3.000
 9FO  H16  CAL  CAK  108.34  3.000
 9FO  OAM  CAL  CAK  109.74  3.000
 9FO  CAN  OAM  CAL  112.73  3.000
 9FO  H19  CAN  H18  106.78  3.000
 9FO  H19  CAN  CAO  108.11  3.000
 9FO  H18  CAN  CAO  109.95  3.000
 9FO  H19  CAN  OAM  110.95  3.000
 9FO  H18  CAN  OAM  111.19  3.000
 9FO  CAO  CAN  OAM  109.78  3.000
 9FO  H21  CAO  H20  106.73  3.000
 9FO  H21  CAO  OAP  111.20  3.000
 9FO  H20  CAO  OAP  110.95  3.000
 9FO  H21  CAO  CAN  109.74  3.000
 9FO  H20  CAO  CAN  108.20  3.000
 9FO  OAP  CAO  CAN  109.93  3.000
 9FO  CAQ  OAP  CAO  112.63  3.000
 9FO  H23  CAQ  H22  106.79  3.000
 9FO  H23  CAQ  CAR  108.26  3.000
 9FO  H22  CAQ  CAR  109.65  3.000
 9FO  H23  CAQ  OAP  111.19  3.000
 9FO  H22  CAQ  OAP  110.97  3.000
 9FO  CAR  CAQ  OAP  109.89  3.000
 9FO  H25  CAR  H24  106.80  3.000
 9FO  H25  CAR  OAS  111.08  3.000
 9FO  H24  CAR  OAS  111.16  3.000
 9FO  H25  CAR  CAQ  110.18  3.000
 9FO  H24  CAR  CAQ  107.89  3.000
 9FO  OAS  CAR  CAQ  109.64  3.000
 9FO  CAT  OAS  CAR  112.81  3.000
 9FO  H27  CAT  H26  106.83  3.000
 9FO  H27  CAT  CAU  108.02  3.000
 9FO  H26  CAT  CAU  109.93  3.000
 9FO  H27  CAT  OAS  111.27  3.000
 9FO  H26  CAT  OAS  110.94  3.000
 9FO  CAU  CAT  OAS  109.77  3.000
 9FO  H29  CAU  H28  106.81  3.000
 9FO  H29  CAU  OAV  110.97  3.000
 9FO  H28  CAU  OAV  111.25  3.000
 9FO  H29  CAU  CAT  110.02  3.000
 9FO  H28  CAU  CAT  107.96  3.000
 9FO  OAV  CAU  CAT  109.75  3.000
 9FO  CAW  OAV  CAU  112.77  3.000
 9FO  H31  CAW  H30  106.81  3.000
 9FO  H31  CAW  CAX  107.92  3.000
 9FO  H30  CAW  CAX  110.05  3.000
 9FO  H31  CAW  OAV  111.20  3.000
 9FO  H30  CAW  OAV  111.02  3.000
 9FO  CAX  CAW  OAV  109.74  3.000
 9FO  H33  CAX  H32  106.83  3.000
 9FO  H33  CAX  OAY  110.96  3.000
 9FO  H32  CAX  OAY  111.21  3.000
 9FO  H33  CAX  CAW  109.87  3.000
 9FO  H32  CAX  CAW  108.05  3.000
 9FO  OAY  CAX  CAW  109.84  3.000
 9FO  CAZ  OAY  CAX  112.70  3.000
 9FO  H35  CAZ  H34  106.80  3.000
 9FO  H35  CAZ  CBA  108.02  3.000
 9FO  H34  CAZ  CBA  110.00  3.000
 9FO  H35  CAZ  OAY  111.10  3.000
 9FO  H34  CAZ  OAY  111.09  3.000
 9FO  CBA  CAZ  OAY  109.74  3.000
 9FO  H37  CBA  H36  106.77  3.000
 9FO  H37  CBA  OBB  111.13  3.000
 9FO  H36  CBA  OBB  111.14  3.000
 9FO  H37  CBA  CAZ  109.76  3.000
 9FO  H36  CBA  CAZ  108.17  3.000
 9FO  OBB  CBA  CAZ  109.77  3.000
 9FO  CBC  OBB  CBA  112.86  3.000
 9FO  H39  CBC  H38  106.75  3.000
 9FO  H39  CBC  CBD  108.36  3.000
 9FO  H38  CBC  CBD  109.71  3.000
 9FO  H39  CBC  OBB  111.11  3.000
 9FO  H38  CBC  OBB  111.18  3.000
 9FO  CBD  CBC  OBB  109.64  3.000
 9FO  H41  CBD  H40  106.84  3.000
 9FO  H41  CBD  OBE  111.12  3.000
 9FO  H40  CBD  OBE  111.16  3.000
 9FO  H41  CBD  CBC  109.92  3.000
 9FO  H40  CBD  CBC  108.25  3.000
 9FO  OBE  CBD  CBC  109.48  3.000
 9FO  CBF  OBE  CBD  113.06  3.000
 9FO  H43  CBF  H42  106.77  3.000
 9FO  H43  CBF  CBG  108.31  3.000
 9FO  H42  CBF  CBG  109.84  3.000
 9FO  H43  CBF  OBE  111.10  3.000
 9FO  H42  CBF  OBE  111.17  3.000
 9FO  CBG  CBF  OBE  109.58  3.000
 9FO  H45  CBG  H44  106.89  3.000
 9FO  H45  CBG  OBH  111.12  3.000
 9FO  H44  CBG  OBH  111.23  3.000
 9FO  H45  CBG  CBF  109.79  3.000
 9FO  H44  CBG  CBF  108.23  3.000
 9FO  OBH  CBG  CBF  109.51  3.000
 9FO  CBI  OBH  CBG  113.12  3.000
 9FO  H47  CBI  H46  106.77  3.000
 9FO  H47  CBI  CBJ  108.22  3.000
 9FO  H46  CBI  CBJ  109.88  3.000
 9FO  H47  CBI  OBH  111.08  3.000
 9FO  H46  CBI  OBH  111.31  3.000
 9FO  CBJ  CBI  OBH  109.49  3.000
 9FO  H49  CBJ  H48  106.80  3.000
 9FO  H49  CBJ  OBK  111.12  3.000
 9FO  H48  CBJ  OBK  111.07  3.000
 9FO  H49  CBJ  CBI  109.71  3.000
 9FO  H48  CBJ  CBI  108.40  3.000
 9FO  OBK  CBJ  CBI  109.67  3.000
 9FO  CBL  OBK  CBJ  112.88  3.000
 9FO  H51  CBL  H50  106.78  3.000
 9FO  H51  CBL  CBM  108.18  3.000
 9FO  H50  CBL  CBM  109.81  3.000
 9FO  H51  CBL  OBK  111.21  3.000
 9FO  H50  CBL  OBK  111.08  3.000
 9FO  CBM  CBL  OBK  109.70  3.000
 9FO  H53  CBM  H52  106.73  3.000
 9FO  H53  CBM  OBN  110.98  3.000
 9FO  H52  CBM  OBN  111.14  3.000
 9FO  H53  CBM  CBL  110.04  3.000
 9FO  H52  CBM  CBL  108.14  3.000
 9FO  OBN  CBM  CBL  109.72  3.000
 9FO  CBO  OBN  CBM  112.72  3.000
 9FO  H55  CBO  H54  106.69  3.000
 9FO  H55  CBO  CBP  108.03  3.000
 9FO  H54  CBO  CBP  109.98  3.000
 9FO  H55  CBO  OBN  111.19  3.000
 9FO  H54  CBO  OBN  111.03  3.000
 9FO  CBP  CBO  OBN  109.83  3.000
 9FO  H57  CBP  H56  106.74  3.000
 9FO  H57  CBP  OBQ  110.80  3.000
 9FO  H56  CBP  OBQ  111.23  3.000
 9FO  H57  CBP  CBO  110.08  3.000
 9FO  H56  CBP  CBO  108.02  3.000
 9FO  OBQ  CBP  CBO  109.88  3.000
 9FO  CBR  OBQ  CBP  112.53  3.000
 9FO  H59  CBR  H58  106.80  3.000
 9FO  H59  CBR  CBS  107.74  3.000
 9FO  H58  CBR  CBS  110.18  3.000
 9FO  H59  CBR  OBQ  111.09  3.000
 9FO  H58  CBR  OBQ  110.97  3.000
 9FO  CBS  CBR  OBQ  109.97  3.000
 9FO  H61  CBS  H60  106.80  3.000
 9FO  H61  CBS  OBT  111.02  3.000
 9FO  H60  CBS  OBT  111.10  3.000
 9FO  H61  CBS  CBR  109.76  3.000
 9FO  H60  CBS  CBR  107.95  3.000
 9FO  OBT  CBS  CBR  110.10  3.000
 9FO  CBU  OBT  CBS  112.51  3.000
 9FO  H63  CBU  H62  106.80  3.000
 9FO  H63  CBU  CBV  108.06  3.000
 9FO  H62  CBU  CBV  109.83  3.000
 9FO  H63  CBU  OBT  111.15  3.000
 9FO  H62  CBU  OBT  110.95  3.000
 9FO  CBV  CBU  OBT  109.96  3.000
 9FO  H65  CBV  H64  106.75  3.000
 9FO  H65  CBV  OBW  111.04  3.000
 9FO  H64  CBV  OBW  111.10  3.000
 9FO  H65  CBV  CBU  110.10  3.000
 9FO  H64  CBV  CBU  107.93  3.000
 9FO  OBW  CBV  CBU  109.83  3.000
 9FO  CBX  OBW  CBV  112.66  3.000
 9FO  H67  CBX  H66  106.66  3.000
 9FO  H67  CBX  CBY  108.19  3.000
 9FO  H66  CBX  CBY  109.97  3.000
 9FO  H67  CBX  OBW  111.22  3.000
 9FO  H66  CBX  OBW  110.92  3.000
 9FO  CBY  CBX  OBW  109.80  3.000
 9FO  H69  CBY  H68  106.66  3.000
 9FO  H69  CBY  OBZ  111.03  3.000
 9FO  H68  CBY  OBZ  111.20  3.000
 9FO  H69  CBY  CBX  110.08  3.000
 9FO  H68  CBY  CBX  108.09  3.000
 9FO  OBZ  CBY  CBX  109.70  3.000
 9FO  CCA  OBZ  CBY  112.75  3.000
 9FO  H71  CCA  H70  106.76  3.000
 9FO  H71  CCA  CCB  108.12  3.000
 9FO  H70  CCA  CCB  110.01  3.000
 9FO  H71  CCA  OBZ  111.18  3.000
 9FO  H70  CCA  OBZ  110.97  3.000
 9FO  CCB  CCA  OBZ  109.72  3.000
 9FO  H73  CCB  H72  106.81  3.000
 9FO  H73  CCB  OCC  110.96  3.000
 9FO  H72  CCB  OCC  111.21  3.000
 9FO  H73  CCB  CCA  109.95  3.000
 9FO  H72  CCB  CCA  108.11  3.000
 9FO  OCC  CCB  CCA  109.72  3.000
 9FO  CCD  OCC  CCB  112.75  3.000
 9FO  H75  CCD  H74  106.80  3.000
 9FO  H75  CCD  CCE  107.95  3.000
 9FO  H74  CCD  CCE  109.99  3.000
 9FO  H75  CCD  OCC  111.11  3.000
 9FO  H74  CCD  OCC  111.06  3.000
 9FO  CCE  CCD  OCC  109.83  3.000
 9FO  H77  CCE  H76  106.78  3.000
 9FO  H77  CCE  OCF  111.00  3.000
 9FO  H76  CCE  OCF  111.18  3.000
 9FO  H77  CCE  CCD  109.86  3.000
 9FO  H76  CCE  CCD  107.97  3.000
 9FO  OCF  CCE  CCD  109.96  3.000
 9FO  CCG  OCF  CCE  112.60  3.000
 9FO  H79  CCG  H78  106.69  3.000
 9FO  H79  CCG  CCH  108.17  3.000
 9FO  H78  CCG  CCH  109.91  3.000
 9FO  H79  CCG  OCF  110.96  3.000
 9FO  H78  CCG  OCF  110.97  3.000
 9FO  CCH  CCG  OCF  110.05  3.000
 9FO  H81  CCH  H80  106.80  3.000
 9FO  H81  CCH  OCI  111.81  3.000
 9FO  H80  CCH  OCI  111.90  3.000
 9FO  H81  CCH  CCG  109.30  3.000
 9FO  H80  CCH  CCG  107.31  3.000
 9FO  OCI  CCH  CCG  109.57  3.000
 9FO  H82  OCI  CCH  108.03  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
 9FO  Var_01  OAD  CAC  CAB  OAA    66.34  30.0  1
 9FO  Var_02  CAF  CAE  OAD  CAC  -178.74  30.0  3
 9FO  Var_03  OAG  CAF  CAE  OAD    65.91  30.0  1
 9FO  Var_04  CAI  CAH  OAG  CAF  -178.42  30.0  3
 9FO  Var_05  OAJ  CAI  CAH  OAG    65.00  30.0  3
 9FO  Var_06  CAL  CAK  OAJ  CAI   177.26  30.0  3
 9FO  Var_07  OAM  CAL  CAK  OAJ    65.57  30.0  3
 9FO  Var_08  CAO  CAN  OAM  CAL   179.44  30.0  3
 9FO  Var_09  OAP  CAO  CAN  OAM    68.24  30.0  1
 9FO  Var_10  CAR  CAQ  OAP  CAO  -175.20  30.0  1
 9FO  Var_11  OAS  CAR  CAQ  OAP    65.14  30.0  1
 9FO  Var_12  CAU  CAT  OAS  CAR   179.13  30.0  1
 9FO  Var_13  OAV  CAU  CAT  OAS    63.75  30.0  3
 9FO  Var_14  CAX  CAW  OAV  CAU   176.71  30.0  3
 9FO  Var_15  OAY  CAX  CAW  OAV    64.21  30.0  3
 9FO  Var_16  CBA  CAZ  OAY  CAX   177.64  30.0  3
 9FO  Var_17  OBB  CBA  CAZ  OAY    65.89  30.0  3
 9FO  Var_18  CBD  CBC  OBB  CBA  -177.86  30.0  3
 9FO  Var_19  OBE  CBD  CBC  OBB    67.44  30.0  3
 9FO  Var_20  CBG  CBF  OBE  CBD  -178.38  30.0  3
 9FO  Var_21  OBH  CBG  CBF  OBE    66.72  30.0  2
 9FO  Var_22  CBJ  CBI  OBH  CBG  -179.62  30.0  1
 9FO  Var_23  OBK  CBJ  CBI  OBH    66.89  30.0  2
 9FO  Var_24  CBM  CBL  OBK  CBJ  -176.91  30.0  1
 9FO  Var_25  OBN  CBM  CBL  OBK    65.75  30.0  2
 9FO  Var_26  CBP  CBO  OBN  CBM   177.91  30.0  3
 9FO  Var_27  OBQ  CBP  CBO  OBN    63.81  30.0  3
 9FO  Var_28  CBS  CBR  OBQ  CBP   175.04  30.0  3
 9FO  Var_29  OBT  CBS  CBR  OBQ    65.15  30.0  3
 9FO  Var_30  CBV  CBU  OBT  CBS  -179.78  30.0  3
 9FO  Var_31  OBW  CBV  CBU  OBT    65.13  30.0  3
 9FO  Var_32  CBY  CBX  OBW  CBV   179.31  30.0  3
 9FO  Var_33  OBZ  CBY  CBX  OBW    64.06  30.0  2
 9FO  Var_34  CCB  CCA  OBZ  CBY   178.44  30.0  1
 9FO  Var_35  OCC  CCB  CCA  OBZ    64.70  30.0  2
 9FO  Var_36  CCE  CCD  OCC  CCB   177.73  30.0  3
 9FO  Var_37  OCF  CCE  CCD  OCC    65.88  30.0  3
 9FO  Var_38  CCH  CCG  OCF  CCE   178.63  30.0  3
 9FO  Var_39  OCI  CCH  CCG  OCF    65.80  30.0  3

