# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:50:57 2022
#   Inital geometry file: a 326 line input string
#   Ligand name: propane-1,2,3-triyl trihexadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
#
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
 4RF  4RF  'propane-1,2,3-triyl trihexadecanoate'  ligand  155  57  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4RF
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
 4RF  C10  C  CH2   0  -0.412   -9.5607  -4.5193   0.4085
 4RF  C13  C  CH2   0  -0.416   -5.6637  -4.3128   0.2305
 4RF  C15  C  CH2   0  -0.583   -3.1690  -4.5308   0.4981
 4RF  C20  C  CH1   0  -0.085    1.4786  -4.3240   0.8474
 4RF  C22  C  C     0   0.611    0.8220  -2.1013   0.2405
 4RF  C24  C  CH2   0  -0.590    0.5535  -0.7442   0.8314
 4RF  C26  C  CH2   0  -0.416   -0.4990   1.5273   0.5686
 4RF  C28  C  CH2   0  -0.412   -1.6036   3.8030   0.3724
 4RF  C01  C  CH3   0  -0.663  -20.7473  -2.7240  -1.4340
 4RF  C02  C  CH2   0  -0.418  -19.6284  -3.4518  -0.7020
 4RF  C03  C  CH2   0  -0.407  -18.2410  -3.0041  -1.1454
 4RF  C04  C  CH2   0  -0.412  -17.1120  -3.7244  -0.4196
 4RF  C05  C  CH2   0  -0.412  -15.7264  -3.2747  -0.8660
 4RF  C06  C  CH2   0  -0.412  -14.5954  -3.9934  -0.1416
 4RF  C07  C  CH2   0  -0.412  -13.2110  -3.5411  -0.5889
 4RF  C08  C  CH2   0  -0.412  -12.0783  -4.2581   0.1345
 4RF  C09  C  CH2   0  -0.412  -10.6949  -3.8040  -0.3141
 4RF  C11  C  CH2   0  -0.412   -8.1787  -4.0628  -0.0416
 4RF  C12  C  CH2   0  -0.413   -7.0430  -4.7751   0.6815
 4RF  C14  C  CH2   0  -0.419   -4.5308  -5.0215   0.9617
 4RF  C16  C  C     0   0.612   -2.0137  -5.1817   1.2055
 4RF  O17  O  O     0  -0.447   -2.0959  -6.0360   2.0507
 4RF  O18  O  O2    0  -0.461   -0.8504  -4.6908   0.7812
 4RF  C19  C  CH2   0  -0.169    0.3415  -5.1635   1.3964
 4RF  O21  O  O2    0  -0.469    1.2317  -2.9586   1.1794
 4RF  O23  O  O     0  -0.443    0.7046  -2.3835  -0.9230
 4RF  C25  C  CH2   0  -0.418   -0.2309   0.1788  -0.0877
 4RF  C27  C  CH2   0  -0.413   -1.3187   2.4679  -0.3043
 4RF  C29  C  CH2   0  -0.413   -2.4406   4.7523  -0.4749
 4RF  C30  C  CH2   0  -0.412   -2.7342   6.0716   0.2287
 4RF  C31  C  CH2   0  -0.413   -3.5787   7.0322  -0.5981
 4RF  C32  C  CH2   0  -0.412   -3.8750   8.3384   0.1285
 4RF  C33  C  CH2   0  -0.412   -4.7231   9.3100  -0.6817
 4RF  C34  C  CH2   0  -0.411   -5.0196  10.6056   0.0635
 4RF  C35  C  CH2   0  -0.412   -5.8691  11.5867  -0.7340
 4RF  C36  C  CH2   0  -0.406   -6.1645  12.8748   0.0244
 4RF  C37  C  CH2   0  -0.419   -7.0150  13.8627  -0.7641
 4RF  C38  C  CH3   0  -0.662   -7.3020  15.1424   0.0094
 4RF  C39  C  CH2   0  -0.165    2.7858  -4.7301   1.4913
 4RF  O40  O  O2    0  -0.462    3.8064  -3.9401   0.8921
 4RF  C41  C  C     0   0.611    5.0561  -4.1113   1.3207
 4RF  O42  O  O     0  -0.448    5.3548  -4.9156   2.1664
 4RF  C43  C  CH2   0  -0.584    6.0073  -3.1806   0.6216
 4RF  C44  C  CH2   0  -0.418    7.4572  -3.3585   1.0419
 4RF  C45  C  CH2   0  -0.415    8.3799  -2.3814   0.3241
 4RF  C46  C  CH2   0  -0.412    9.8395  -2.5382   0.7307
 4RF  C47  C  CH2   0  -0.411   10.7679  -1.5611   0.0205
 4RF  C48  C  CH2   0  -0.412   12.2285  -1.7151   0.4260
 4RF  C49  C  CH2   0  -0.411   13.1565  -0.7389  -0.2864
 4RF  C50  C  CH2   0  -0.411   14.6179  -0.8919   0.1165
 4RF  C51  C  CH2   0  -0.411   15.5448   0.0810  -0.6020
 4RF  C52  C  CH2   0  -0.411   17.0075  -0.0720  -0.2038
 4RF  C53  C  CH2   0  -0.411   17.9330   0.8953  -0.9316
 4RF  C54  C  CH2   0  -0.411   19.3974   0.7407  -0.5404
 4RF  C55  C  CH2   0  -0.406   20.3215   1.7014  -1.2785
 4RF  C56  C  CH2   0  -0.418   21.7890   1.5409  -0.9003
 4RF  C57  C  CH3   0  -0.663   22.7017   2.5006  -1.6512
 4RF  H1   H  HCH2  0   0.206   -9.6608  -4.3611   1.4881
 4RF  H2   H  HCH2  0   0.207   -9.6546  -5.5998   0.2520
 4RF  H3   H  HCH2  0   0.213   -5.5609  -4.4744  -0.8481
 4RF  H4   H  HCH2  0   0.212   -5.5757  -3.2316   0.3838
 4RF  H5   H  HCH2  0   0.277   -3.0467  -4.6942  -0.5775
 4RF  H6   H  HCH2  0   0.272   -3.0850  -3.4482   0.6373
 4RF  H7   H  HCH1  0   0.275    1.5479  -4.4531  -0.2353
 4RF  H8   H  HCH2  0   0.267    0.0330  -0.8706   1.7844
 4RF  H9   H  HCH2  0   0.280    1.5209  -0.2957   1.0847
 4RF  H10  H  HCH2  0   0.212   -1.0219   1.3694   1.5184
 4RF  H11  H  HCH2  0   0.214    0.4529   2.0049   0.8255
 4RF  H12  H  HCH2  0   0.207   -2.1168   3.6202   1.3233
 4RF  H13  H  HCH2  0   0.208   -0.6559   4.2880   0.6318
 4RF  H14  H  HCH3  0   0.226  -21.7304  -3.0589  -1.1018
 4RF  H15  H  HCH3  0   0.216  -20.6915  -1.6466  -1.2671
 4RF  H16  H  HCH3  0   0.216  -20.6876  -2.8915  -2.5112
 4RF  H17  H  HCH2  0   0.210  -19.7309  -3.2937   0.3762
 4RF  H18  H  HCH2  0   0.210  -19.7270  -4.5304  -0.8596
 4RF  H19  H  HCH2  0   0.205  -18.1380  -3.1619  -2.2249
 4RF  H20  H  HCH2  0   0.205  -18.1425  -1.9240  -0.9885
 4RF  H21  H  HCH2  0   0.206  -17.2142  -3.5653   0.6597
 4RF  H22  H  HCH2  0   0.206  -17.2104  -4.8045  -0.5759
 4RF  H23  H  HCH2  0   0.206  -15.6246  -3.4333  -1.9454
 4RF  H24  H  HCH2  0   0.206  -15.6286  -2.1945  -0.7097
 4RF  H25  H  HCH2  0   0.206  -14.6971  -3.8353   0.9379
 4RF  H26  H  HCH2  0   0.206  -14.6922  -5.0735  -0.2986
 4RF  H27  H  HCH2  0   0.206  -13.1096  -3.6994  -1.6684
 4RF  H28  H  HCH2  0   0.206  -13.1148  -2.4608  -0.4325
 4RF  H29  H  HCH2  0   0.206  -12.1791  -4.0999   1.2141
 4RF  H30  H  HCH2  0   0.206  -12.1737  -5.3384  -0.0221
 4RF  H31  H  HCH2  0   0.206  -10.6001  -2.7236  -0.1578
 4RF  H32  H  HCH2  0   0.206  -10.5944  -3.9622  -1.3937
 4RF  H33  H  HCH2  0   0.207   -8.0782  -4.2218  -1.1210
 4RF  H34  H  HCH2  0   0.207   -8.0858  -2.9821   0.1139
 4RF  H35  H  HCH2  0   0.209   -7.1333  -5.8557   0.5252
 4RF  H36  H  HCH2  0   0.209   -7.1432  -4.6162   1.7609
 4RF  H37  H  HCH2  0   0.225   -4.6364  -4.8587   2.0377
 4RF  H38  H  HCH2  0   0.226   -4.6129  -6.1000   0.8018
 4RF  H39  H  HCH2  0   0.255    0.5097  -6.2164   1.1577
 4RF  H40  H  HCH2  0   0.248    0.2797  -5.0652   2.4834
 4RF  H41  H  HCH2  0   0.226    0.3128   0.3288  -1.0236
 4RF  H42  H  HCH2  0   0.223   -1.1828  -0.2892  -0.3554
 4RF  H43  H  HCH2  0   0.209   -0.7939   2.6420  -1.2501
 4RF  H44  H  HCH2  0   0.209   -2.2660   1.9849  -0.5688
 4RF  H45  H  HCH2  0   0.207   -1.9246   4.9506  -1.4209
 4RF  H46  H  HCH2  0   0.207   -3.3849   4.2651  -0.7427
 4RF  H47  H  HCH2  0   0.206   -3.2441   5.8667   1.1769
 4RF  H48  H  HCH2  0   0.206   -1.7891   6.5579   0.4960
 4RF  H49  H  HCH2  0   0.206   -3.0670   7.2489  -1.5424
 4RF  H50  H  HCH2  0   0.206   -4.5221   6.5459  -0.8710
 4RF  H51  H  HCH2  0   0.206   -4.3830   8.1167   1.0739
 4RF  H52  H  HCH2  0   0.206   -2.9308   8.8228   0.4021
 4RF  H53  H  HCH2  0   0.206   -4.2137   9.5408  -1.6239
 4RF  H54  H  HCH2  0   0.206   -5.6664   8.8263  -0.9595
 4RF  H55  H  HCH2  0   0.206   -5.5268  10.3713   1.0061
 4RF  H56  H  HCH2  0   0.206   -4.0755  11.0872   0.3424
 4RF  H57  H  HCH2  0   0.206   -5.3609  11.8272  -1.6746
 4RF  H58  H  HCH2  0   0.206   -6.8128  11.1061  -1.0156
 4RF  H59  H  HCH2  0   0.205   -6.6711  12.6325   0.9654
 4RF  H60  H  HCH2  0   0.206   -5.2204  13.3545   0.3066
 4RF  H61  H  HCH2  0   0.210   -6.5081  14.1068  -1.7029
 4RF  H62  H  HCH2  0   0.210   -7.9580  13.3838  -1.0456
 4RF  H63  H  HCH3  0   0.225   -7.9079  15.8382  -0.5722
 4RF  H64  H  HCH3  0   0.215   -7.8394  14.9299   0.9356
 4RF  H65  H  HCH3  0   0.215   -6.3763  15.6550   0.2790
 4RF  H66  H  HCH2  0   0.250    2.7557  -4.5663   2.5715
 4RF  H67  H  HCH2  0   0.254    2.9616  -5.7935   1.3128
 4RF  H68  H  HCH2  0   0.275    5.8974  -3.3266  -0.4576
 4RF  H69  H  HCH2  0   0.275    5.6756  -2.1544   0.8122
 4RF  H70  H  HCH2  0   0.225    7.5509  -3.2171   2.1218
 4RF  H71  H  HCH2  0   0.225    7.7797  -4.3822   0.8332
 4RF  H72  H  HCH2  0   0.212    8.2865  -2.5194  -0.7586
 4RF  H73  H  HCH2  0   0.212    8.0544  -1.3556   0.5292
 4RF  H74  H  HCH2  0   0.208    9.9313  -2.4026   1.8140
 4RF  H75  H  HCH2  0   0.208   10.1656  -3.5636   0.5242
 4RF  H76  H  HCH2  0   0.207   10.6754  -1.6967  -1.0629
 4RF  H77  H  HCH2  0   0.207   10.4406  -0.5359   0.2268
 4RF  H78  H  HCH2  0   0.206   12.3213  -1.5781   1.5092
 4RF  H79  H  HCH2  0   0.206   12.5555  -2.7406   0.2210
 4RF  H80  H  HCH2  0   0.206   13.0624  -0.8761  -1.3694
 4RF  H81  H  HCH2  0   0.206   12.8294   0.2866  -0.0814
 4RF  H82  H  HCH2  0   0.206   14.7134  -0.7509   1.1989
 4RF  H83  H  HCH2  0   0.205   14.9441  -1.9184  -0.0854
 4RF  H84  H  HCH2  0   0.206   15.4470  -0.0598  -1.6843
 4RF  H85  H  HCH2  0   0.206   15.2194   1.1076  -0.3995
 4RF  H86  H  HCH2  0   0.206   17.1074   0.0746   0.8774
 4RF  H87  H  HCH2  0   0.205   17.3313  -1.1001  -0.4016
 4RF  H88  H  HCH2  0   0.206   17.8296   0.7492  -2.0126
 4RF  H89  H  HCH2  0   0.206   17.6109   1.9237  -0.7328
 4RF  H90  H  HCH2  0   0.206   19.5036   0.8928   0.5395
 4RF  H91  H  HCH2  0   0.205   19.7173  -0.2893  -0.7345
 4RF  H92  H  HCH2  0   0.205   20.2087   1.5536  -2.3584
 4RF  H93  H  HCH2  0   0.205   20.0072   2.7322  -1.0796
 4RF  H94  H  HCH2  0   0.210   21.9043   1.6937   0.1774
 4RF  H95  H  HCH2  0   0.209   22.1020   0.5103  -1.0951
 4RF  H96  H  HCH3  0   0.226   23.7485   2.3540  -1.3823
 4RF  H97  H  HCH3  0   0.215   22.6161   2.3627  -2.7308
 4RF  H98  H  HCH3  0   0.216   22.4481   3.5395  -1.4321

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
 4RF  C57  C56  single  1.523  0.020  1.523
 4RF  C55  C56  single  1.524  0.020  1.524
 4RF  C55  C54  single  1.524  0.020  1.524
 4RF  C53  C54  single  1.524  0.020  1.524
 4RF  C53  C52  single  1.524  0.020  1.524
 4RF  C52  C51  single  1.524  0.020  1.524
 4RF  C51  C50  single  1.524  0.020  1.524
 4RF  C49  C48  single  1.524  0.020  1.524
 4RF  C49  C50  single  1.524  0.020  1.524
 4RF  C35  C36  single  1.524  0.020  1.524
 4RF  C35  C34  single  1.523  0.020  1.523
 4RF  C48  C47  single  1.524  0.020  1.524
 4RF  C33  C34  single  1.524  0.020  1.524
 4RF  C33  C32  single  1.523  0.020  1.523
 4RF  C37  C36  single  1.523  0.020  1.523
 4RF  C37  C38  single  1.523  0.020  1.523
 4RF  C46  C47  single  1.524  0.020  1.524
 4RF  C46  C45  single  1.523  0.020  1.523
 4RF  C32  C31  single  1.524  0.020  1.524
 4RF  C45  C44  single  1.524  0.020  1.524
 4RF  C31  C30  single  1.523  0.020  1.523
 4RF  C44  C43  single  1.520  0.020  1.520
 4RF  C43  C41  single  1.503  0.020  1.503
 4RF  C30  C29  single  1.524  0.020  1.524
 4RF  C29  C28  single  1.523  0.020  1.523
 4RF  C14  C13  single  1.523  0.020  1.523
 4RF  C14  C15  single  1.520  0.020  1.520
 4RF  C13  C12  single  1.523  0.020  1.523
 4RF  C41  O40  single  1.332  0.020  1.332
 4RF  C41  O42  double  1.205  0.020  1.205
 4RF  C15  C16  single  1.503  0.020  1.503
 4RF  O40  C39  single  1.423  0.020  1.423
 4RF  C28  C27  single  1.524  0.020  1.524
 4RF  C12  C11  single  1.523  0.020  1.523
 4RF  C27  C26  single  1.523  0.020  1.523
 4RF  C16  O18  single  1.332  0.020  1.332
 4RF  C16  O17  double  1.205  0.020  1.205
 4RF  O18  C19  single  1.422  0.020  1.422
 4RF  C39  C20  single  1.513  0.020  1.513
 4RF  C11  C10  single  1.523  0.020  1.523
 4RF  C26  C25  single  1.524  0.020  1.524
 4RF  C25  C24  single  1.521  0.020  1.521
 4RF  C20  C19  single  1.516  0.020  1.516
 4RF  C20  O21  single  1.427  0.020  1.427
 4RF  C01  C02  single  1.522  0.020  1.522
 4RF  C10  C09  single  1.523  0.020  1.523
 4RF  O23  C22  double  1.203  0.020  1.203
 4RF  C22  C24  single  1.504  0.020  1.504
 4RF  C22  O21  single  1.336  0.020  1.336
 4RF  C09  C08  single  1.524  0.020  1.524
 4RF  C03  C02  single  1.524  0.020  1.524
 4RF  C03  C04  single  1.523  0.020  1.523
 4RF  C06  C07  single  1.524  0.020  1.524
 4RF  C06  C05  single  1.523  0.020  1.523
 4RF  C04  C05  single  1.524  0.020  1.524
 4RF  C08  C07  single  1.523  0.020  1.523
 4RF  C10  H1   single  0.970  0.020  1.090
 4RF  C10  H2   single  0.970  0.020  1.090
 4RF  C13  H3   single  0.970  0.020  1.090
 4RF  C13  H4   single  0.970  0.020  1.090
 4RF  C15  H5   single  0.970  0.020  1.090
 4RF  C15  H6   single  0.970  0.020  1.090
 4RF  C20  H7   single  0.970  0.020  1.090
 4RF  C24  H8   single  0.970  0.020  1.090
 4RF  C24  H9   single  0.970  0.020  1.090
 4RF  C26  H10  single  0.970  0.020  1.090
 4RF  C26  H11  single  0.970  0.020  1.090
 4RF  C28  H12  single  0.970  0.020  1.090
 4RF  C28  H13  single  0.970  0.020  1.090
 4RF  C01  H14  single  0.970  0.020  1.090
 4RF  C01  H15  single  0.970  0.020  1.090
 4RF  C01  H16  single  0.970  0.020  1.090
 4RF  C02  H17  single  0.970  0.020  1.090
 4RF  C02  H18  single  0.970  0.020  1.090
 4RF  C03  H19  single  0.970  0.020  1.090
 4RF  C03  H20  single  0.970  0.020  1.090
 4RF  C04  H21  single  0.970  0.020  1.090
 4RF  C04  H22  single  0.970  0.020  1.090
 4RF  C05  H23  single  0.970  0.020  1.090
 4RF  C05  H24  single  0.970  0.020  1.090
 4RF  C06  H25  single  0.970  0.020  1.090
 4RF  C06  H26  single  0.970  0.020  1.090
 4RF  C07  H27  single  0.970  0.020  1.090
 4RF  C07  H28  single  0.970  0.020  1.090
 4RF  C08  H29  single  0.970  0.020  1.090
 4RF  C08  H30  single  0.970  0.020  1.090
 4RF  C09  H31  single  0.970  0.020  1.090
 4RF  C09  H32  single  0.970  0.020  1.090
 4RF  C11  H33  single  0.970  0.020  1.090
 4RF  C11  H34  single  0.970  0.020  1.090
 4RF  C12  H35  single  0.970  0.020  1.090
 4RF  C12  H36  single  0.970  0.020  1.090
 4RF  C14  H37  single  0.970  0.020  1.090
 4RF  C14  H38  single  0.970  0.020  1.090
 4RF  C19  H39  single  0.970  0.020  1.090
 4RF  C19  H40  single  0.970  0.020  1.090
 4RF  C25  H41  single  0.970  0.020  1.090
 4RF  C25  H42  single  0.970  0.020  1.090
 4RF  C27  H43  single  0.970  0.020  1.090
 4RF  C27  H44  single  0.970  0.020  1.090
 4RF  C29  H45  single  0.970  0.020  1.090
 4RF  C29  H46  single  0.970  0.020  1.090
 4RF  C30  H47  single  0.970  0.020  1.090
 4RF  C30  H48  single  0.970  0.020  1.090
 4RF  C31  H49  single  0.970  0.020  1.090
 4RF  C31  H50  single  0.970  0.020  1.090
 4RF  C32  H51  single  0.970  0.020  1.090
 4RF  C32  H52  single  0.970  0.020  1.090
 4RF  C33  H53  single  0.970  0.020  1.090
 4RF  C33  H54  single  0.970  0.020  1.090
 4RF  C34  H55  single  0.970  0.020  1.090
 4RF  C34  H56  single  0.970  0.020  1.090
 4RF  C35  H57  single  0.970  0.020  1.090
 4RF  C35  H58  single  0.970  0.020  1.090
 4RF  C36  H59  single  0.970  0.020  1.090
 4RF  C36  H60  single  0.970  0.020  1.090
 4RF  C37  H61  single  0.970  0.020  1.090
 4RF  C37  H62  single  0.970  0.020  1.090
 4RF  C38  H63  single  0.970  0.020  1.090
 4RF  C38  H64  single  0.970  0.020  1.090
 4RF  C38  H65  single  0.970  0.020  1.090
 4RF  C39  H66  single  0.970  0.020  1.090
 4RF  C39  H67  single  0.970  0.020  1.090
 4RF  C43  H68  single  0.970  0.020  1.090
 4RF  C43  H69  single  0.970  0.020  1.090
 4RF  C44  H70  single  0.970  0.020  1.090
 4RF  C44  H71  single  0.970  0.020  1.090
 4RF  C45  H72  single  0.970  0.020  1.090
 4RF  C45  H73  single  0.970  0.020  1.090
 4RF  C46  H74  single  0.970  0.020  1.090
 4RF  C46  H75  single  0.970  0.020  1.090
 4RF  C47  H76  single  0.970  0.020  1.090
 4RF  C47  H77  single  0.970  0.020  1.090
 4RF  C48  H78  single  0.970  0.020  1.090
 4RF  C48  H79  single  0.970  0.020  1.090
 4RF  C49  H80  single  0.970  0.020  1.090
 4RF  C49  H81  single  0.970  0.020  1.090
 4RF  C50  H82  single  0.970  0.020  1.090
 4RF  C50  H83  single  0.970  0.020  1.090
 4RF  C51  H84  single  0.970  0.020  1.090
 4RF  C51  H85  single  0.970  0.020  1.090
 4RF  C52  H86  single  0.970  0.020  1.090
 4RF  C52  H87  single  0.970  0.020  1.090
 4RF  C53  H88  single  0.970  0.020  1.090
 4RF  C53  H89  single  0.970  0.020  1.090
 4RF  C54  H90  single  0.970  0.020  1.090
 4RF  C54  H91  single  0.970  0.020  1.090
 4RF  C55  H92  single  0.970  0.020  1.090
 4RF  C55  H93  single  0.970  0.020  1.090
 4RF  C56  H94  single  0.970  0.020  1.090
 4RF  C56  H95  single  0.970  0.020  1.090
 4RF  C57  H96  single  0.970  0.020  1.090
 4RF  C57  H97  single  0.970  0.020  1.090
 4RF  C57  H98  single  0.970  0.020  1.090

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
 4RF  H2   C10  H1   105.98  3.000
 4RF  H2   C10  C11  109.34  3.000
 4RF  H1   C10  C11  109.31  3.000
 4RF  H2   C10  C09  109.36  3.000
 4RF  H1   C10  C09  109.36  3.000
 4RF  C11  C10  C09  113.24  3.000
 4RF  H4   C13  H3   106.01  3.000
 4RF  H4   C13  C14  109.41  3.000
 4RF  H3   C13  C14  109.52  3.000
 4RF  H4   C13  C12  109.32  3.000
 4RF  H3   C13  C12  109.37  3.000
 4RF  C14  C13  C12  112.96  3.000
 4RF  H6   C15  H5   105.31  3.000
 4RF  H6   C15  C16  108.02  3.000
 4RF  H5   C15  C16  108.17  3.000
 4RF  H6   C15  C14  110.44  3.000
 4RF  H5   C15  C14  110.58  3.000
 4RF  C16  C15  C14  113.91  3.000
 4RF  H7   C20  C39  109.59  3.000
 4RF  H7   C20  O21  110.77  3.000
 4RF  C39  C20  O21  107.91  3.000
 4RF  H7   C20  C19  109.94  3.000
 4RF  O21  C20  C19  108.41  3.000
 4RF  C39  C20  C19  110.20  3.000
 4RF  O23  C22  O21  124.00  3.000
 4RF  O21  C22  C24  110.95  3.000
 4RF  O23  C22  C24  125.04  3.000
 4RF  H9   C24  H8   105.43  3.000
 4RF  H9   C24  C25  110.28  3.000
 4RF  H8   C24  C25  110.58  3.000
 4RF  H9   C24  C22  107.61  3.000
 4RF  H8   C24  C22  108.85  3.000
 4RF  C25  C24  C22  113.72  3.000
 4RF  H11  C26  H10  105.91  3.000
 4RF  H11  C26  C27  109.44  3.000
 4RF  H10  C26  C27  109.21  3.000
 4RF  H11  C26  C25  109.51  3.000
 4RF  H10  C26  C25  109.27  3.000
 4RF  C27  C26  C25  113.24  3.000
 4RF  H13  C28  H12  105.86  3.000
 4RF  H13  C28  C29  109.34  3.000
 4RF  H12  C28  C29  109.23  3.000
 4RF  H13  C28  C27  109.35  3.000
 4RF  H12  C28  C27  109.07  3.000
 4RF  C29  C28  C27  113.70  3.000
 4RF  H16  C01  H15  107.42  3.000
 4RF  H16  C01  H14  107.62  3.000
 4RF  H15  C01  H14  107.61  3.000
 4RF  H16  C01  C02  111.16  3.000
 4RF  H15  C01  C02  111.15  3.000
 4RF  H14  C01  C02  111.67  3.000
 4RF  H18  C02  H17  106.01  3.000
 4RF  H18  C02  C03  109.25  3.000
 4RF  H17  C02  C03  109.24  3.000
 4RF  H18  C02  C01  109.62  3.000
 4RF  H17  C02  C01  109.62  3.000
 4RF  C03  C02  C01  112.88  3.000
 4RF  H20  C03  H19  105.93  3.000
 4RF  H20  C03  C04  109.35  3.000
 4RF  H19  C03  C04  109.37  3.000
 4RF  H20  C03  C02  109.26  3.000
 4RF  H19  C03  C02  109.26  3.000
 4RF  C04  C03  C02  113.41  3.000
 4RF  H22  C04  H21  105.98  3.000
 4RF  H22  C04  C05  109.32  3.000
 4RF  H21  C04  C05  109.31  3.000
 4RF  H22  C04  C03  109.37  3.000
 4RF  H21  C04  C03  109.36  3.000
 4RF  C05  C04  C03  113.26  3.000
 4RF  H24  C05  H23  105.96  3.000
 4RF  H24  C05  C06  109.33  3.000
 4RF  H23  C05  C06  109.34  3.000
 4RF  H24  C05  C04  109.29  3.000
 4RF  H23  C05  C04  109.29  3.000
 4RF  C06  C05  C04  113.37  3.000
 4RF  H26  C06  H25  105.97  3.000
 4RF  H26  C06  C07  109.32  3.000
 4RF  H25  C06  C07  109.31  3.000
 4RF  H26  C06  C05  109.36  3.000
 4RF  H25  C06  C05  109.36  3.000
 4RF  C07  C06  C05  113.27  3.000
 4RF  H28  C07  H27  105.96  3.000
 4RF  H28  C07  C08  109.33  3.000
 4RF  H27  C07  C08  109.34  3.000
 4RF  H28  C07  C06  109.30  3.000
 4RF  H27  C07  C06  109.29  3.000
 4RF  C08  C07  C06  113.36  3.000
 4RF  H30  C08  H29  105.97  3.000
 4RF  H30  C08  C09  109.32  3.000
 4RF  H29  C08  C09  109.31  3.000
 4RF  H30  C08  C07  109.35  3.000
 4RF  H29  C08  C07  109.36  3.000
 4RF  C09  C08  C07  113.26  3.000
 4RF  H32  C09  H31  105.96  3.000
 4RF  H32  C09  C08  109.30  3.000
 4RF  H31  C09  C08  109.30  3.000
 4RF  H32  C09  C10  109.34  3.000
 4RF  H31  C09  C10  109.32  3.000
 4RF  C08  C09  C10  113.35  3.000
 4RF  H34  C11  H33  105.97  3.000
 4RF  H34  C11  C12  109.31  3.000
 4RF  H33  C11  C12  109.36  3.000
 4RF  H34  C11  C10  109.30  3.000
 4RF  H33  C11  C10  109.31  3.000
 4RF  C12  C11  C10  113.32  3.000
 4RF  H36  C12  H35  106.02  3.000
 4RF  H36  C12  C11  109.38  3.000
 4RF  H35  C12  C11  109.40  3.000
 4RF  H36  C12  C13  109.30  3.000
 4RF  H35  C12  C13  109.37  3.000
 4RF  C11  C12  C13  113.12  3.000
 4RF  H38  C14  H37  106.48  3.000
 4RF  H38  C14  C15  109.95  3.000
 4RF  H37  C14  C15  109.79  3.000
 4RF  H38  C14  C13  109.44  3.000
 4RF  H37  C14  C13  109.34  3.000
 4RF  C15  C14  C13  111.70  3.000
 4RF  O18  C16  O17  122.99  3.000
 4RF  O17  C16  C15  125.80  3.000
 4RF  O18  C16  C15  111.21  3.000
 4RF  C19  O18  C16  118.14  3.000
 4RF  H40  C19  H39  108.22  3.000
 4RF  H40  C19  O18  110.66  3.000
 4RF  H39  C19  O18  110.78  3.000
 4RF  H40  C19  C20  110.65  3.000
 4RF  H39  C19  C20  109.81  3.000
 4RF  O18  C19  C20  106.73  3.000
 4RF  C22  O21  C20  120.24  3.000
 4RF  H42  C25  H41  106.39  3.000
 4RF  H42  C25  C26  109.32  3.000
 4RF  H41  C25  C26  109.57  3.000
 4RF  H42  C25  C24  109.70  3.000
 4RF  H41  C25  C24  110.15  3.000
 4RF  C26  C25  C24  111.57  3.000
 4RF  H44  C27  H43  106.01  3.000
 4RF  H44  C27  C28  109.38  3.000
 4RF  H43  C27  C28  109.49  3.000
 4RF  H44  C27  C26  109.36  3.000
 4RF  H43  C27  C26  109.58  3.000
 4RF  C28  C27  C26  112.79  3.000
 4RF  H46  C29  H45  105.98  3.000
 4RF  H46  C29  C30  109.38  3.000
 4RF  H45  C29  C30  109.43  3.000
 4RF  H46  C29  C28  109.42  3.000
 4RF  H45  C29  C28  109.54  3.000
 4RF  C30  C29  C28  112.87  3.000
 4RF  H48  C30  H47  105.86  3.000
 4RF  H48  C30  C31  109.31  3.000
 4RF  H47  C30  C31  109.24  3.000
 4RF  H48  C30  C29  109.31  3.000
 4RF  H47  C30  C29  109.10  3.000
 4RF  C31  C30  C29  113.72  3.000
 4RF  H50  C31  H49  105.97  3.000
 4RF  H50  C31  C32  109.38  3.000
 4RF  H49  C31  C32  109.40  3.000
 4RF  H50  C31  C30  109.43  3.000
 4RF  H49  C31  C30  109.49  3.000
 4RF  C32  C31  C30  112.93  3.000
 4RF  H52  C32  H51  105.87  3.000
 4RF  H52  C32  C33  109.31  3.000
 4RF  H51  C32  C33  109.26  3.000
 4RF  H52  C32  C31  109.29  3.000
 4RF  H51  C32  C31  109.15  3.000
 4RF  C33  C32  C31  113.67  3.000
 4RF  H54  C33  H53  105.97  3.000
 4RF  H54  C33  C34  109.38  3.000
 4RF  H53  C33  C34  109.39  3.000
 4RF  H54  C33  C32  109.43  3.000
 4RF  H53  C33  C32  109.44  3.000
 4RF  C34  C33  C32  112.99  3.000
 4RF  H56  C34  H55  105.89  3.000
 4RF  H56  C34  C35  109.31  3.000
 4RF  H55  C34  C35  109.27  3.000
 4RF  H56  C34  C33  109.30  3.000
 4RF  H55  C34  C33  109.20  3.000
 4RF  C35  C34  C33  113.58  3.000
 4RF  H58  C35  H57  105.97  3.000
 4RF  H58  C35  C36  109.37  3.000
 4RF  H57  C35  C36  109.36  3.000
 4RF  H58  C35  C34  109.41  3.000
 4RF  H57  C35  C34  109.40  3.000
 4RF  C36  C35  C34  113.08  3.000
 4RF  H60  C36  H59  105.89  3.000
 4RF  H60  C36  C37  109.29  3.000
 4RF  H59  C36  C37  109.25  3.000
 4RF  H60  C36  C35  109.34  3.000
 4RF  H59  C36  C35  109.28  3.000
 4RF  C37  C36  C35  113.51  3.000
 4RF  H62  C37  H61  106.02  3.000
 4RF  H62  C37  C38  109.63  3.000
 4RF  H61  C37  C38  109.61  3.000
 4RF  H62  C37  C36  109.29  3.000
 4RF  H61  C37  C36  109.27  3.000
 4RF  C38  C37  C36  112.79  3.000
 4RF  H65  C38  H64  107.41  3.000
 4RF  H65  C38  H63  107.65  3.000
 4RF  H64  C38  H63  107.64  3.000
 4RF  H65  C38  C37  111.11  3.000
 4RF  H64  C38  C37  111.11  3.000
 4RF  H63  C38  C37  111.72  3.000
 4RF  H67  C39  H66  108.17  3.000
 4RF  H67  C39  O40  110.87  3.000
 4RF  H66  C39  O40  110.65  3.000
 4RF  H67  C39  C20  109.32  3.000
 4RF  H66  C39  C20  110.89  3.000
 4RF  O40  C39  C20  106.95  3.000
 4RF  C41  O40  C39  117.77  3.000
 4RF  C43  C41  O42  125.66  3.000
 4RF  O42  C41  O40  122.98  3.000
 4RF  C43  C41  O40  111.37  3.000
 4RF  H69  C43  H68  105.43  3.000
 4RF  H69  C43  C44  110.52  3.000
 4RF  H68  C43  C44  110.66  3.000
 4RF  H69  C43  C41  107.91  3.000
 4RF  H68  C43  C41  108.20  3.000
 4RF  C44  C43  C41  113.73  3.000
 4RF  H71  C44  H70  106.52  3.000
 4RF  H71  C44  C45  109.38  3.000
 4RF  H70  C44  C45  109.30  3.000
 4RF  H71  C44  C43  109.77  3.000
 4RF  H70  C44  C43  109.87  3.000
 4RF  C45  C44  C43  111.86  3.000
 4RF  H73  C45  H72  106.12  3.000
 4RF  H73  C45  C46  109.33  3.000
 4RF  H72  C45  C46  109.42  3.000
 4RF  H73  C45  C44  109.41  3.000
 4RF  H72  C45  C44  109.46  3.000
 4RF  C46  C45  C44  112.86  3.000
 4RF  H75  C46  H74  106.10  3.000
 4RF  H75  C46  C47  109.33  3.000
 4RF  H74  C46  C47  109.30  3.000
 4RF  H75  C46  C45  109.34  3.000
 4RF  H74  C46  C45  109.36  3.000
 4RF  C47  C46  C45  113.17  3.000
 4RF  H77  C47  H76  106.06  3.000
 4RF  H77  C47  C48  109.32  3.000
 4RF  H76  C47  C48  109.36  3.000
 4RF  H77  C47  C46  109.29  3.000
 4RF  H76  C47  C46  109.28  3.000
 4RF  C48  C47  C46  113.28  3.000
 4RF  H79  C48  H78  106.06  3.000
 4RF  H79  C48  C49  109.29  3.000
 4RF  H78  C48  C49  109.30  3.000
 4RF  H79  C48  C47  109.32  3.000
 4RF  H78  C48  C47  109.37  3.000
 4RF  C49  C48  C47  113.25  3.000
 4RF  H81  C49  H80  106.04  3.000
 4RF  H81  C49  C50  109.32  3.000
 4RF  H80  C49  C50  109.34  3.000
 4RF  H81  C49  C48  109.29  3.000
 4RF  H80  C49  C48  109.25  3.000
 4RF  C50  C49  C48  113.35  3.000
 4RF  H83  C50  H82  106.06  3.000
 4RF  H83  C50  C51  109.28  3.000
 4RF  H82  C50  C51  109.31  3.000
 4RF  H83  C50  C49  109.32  3.000
 4RF  H82  C50  C49  109.38  3.000
 4RF  C51  C50  C49  113.25  3.000
 4RF  H85  C51  H84  106.04  3.000
 4RF  H85  C51  C52  109.32  3.000
 4RF  H84  C51  C52  109.32  3.000
 4RF  H85  C51  C50  109.29  3.000
 4RF  H84  C51  C50  109.24  3.000
 4RF  C52  C51  C50  113.37  3.000
 4RF  H87  C52  H86  106.06  3.000
 4RF  H87  C52  C53  109.26  3.000
 4RF  H86  C52  C53  109.32  3.000
 4RF  H87  C52  C51  109.31  3.000
 4RF  H86  C52  C51  109.39  3.000
 4RF  C53  C52  C51  113.24  3.000
 4RF  H89  C53  H88  106.04  3.000
 4RF  H89  C53  C54  109.34  3.000
 4RF  H88  C53  C54  109.30  3.000
 4RF  H89  C53  C52  109.31  3.000
 4RF  H88  C53  C52  109.22  3.000
 4RF  C54  C53  C52  113.37  3.000
 4RF  H91  C54  H90  106.07  3.000
 4RF  H91  C54  C55  109.26  3.000
 4RF  H90  C54  C55  109.34  3.000
 4RF  H91  C54  C53  109.30  3.000
 4RF  H90  C54  C53  109.39  3.000
 4RF  C55  C54  C53  113.24  3.000
 4RF  H93  C55  H92  106.03  3.000
 4RF  H93  C55  C56  109.28  3.000
 4RF  H92  C55  C56  109.24  3.000
 4RF  H93  C55  C54  109.35  3.000
 4RF  H92  C55  C54  109.26  3.000
 4RF  C56  C55  C54  113.42  3.000
 4RF  H95  C56  H94  106.05  3.000
 4RF  H95  C56  C57  109.53  3.000
 4RF  H94  C56  C57  109.54  3.000
 4RF  H95  C56  C55  109.29  3.000
 4RF  H94  C56  C55  109.33  3.000
 4RF  C57  C56  C55  112.86  3.000
 4RF  H98  C57  H97  107.49  3.000
 4RF  H98  C57  H96  107.55  3.000
 4RF  H97  C57  H96  107.59  3.000
 4RF  H98  C57  C56  111.20  3.000
 4RF  H97  C57  C56  111.16  3.000
 4RF  H96  C57  C56  111.65  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
 4RF  Var_01  C13  C12  C11  C10  -179.86  30.0  1
 4RF  Var_02  C07  C08  C09  C10   179.98  30.0  3
 4RF  Var_03  C16  C15  C14  C13   179.01  30.0  3
 4RF  Var_04  C12  C13  C14  C15  -179.53  30.0  3
 4RF  Var_05  O23  C22  O21  C20    -4.08  30.0  1
 4RF  Var_06  C26  C25  C24  C22   178.86  30.0  1
 4RF  Var_07  C39  C20  O21  C22   135.04  30.0  1
 4RF  Var_08  C27  C26  C25  C24  -178.30  30.0  2
 4RF  Var_09  C29  C28  C27  C26  -179.13  30.0  2
 4RF  Var_10  C31  C30  C29  C28  -179.60  30.0  2
 4RF  Var_11  C25  C26  C27  C28   178.90  30.0  3
 4RF  Var_12  C04  C03  C02  C01   179.96  30.0  1
 4RF  Var_13  C05  C04  C03  C02   179.97  30.0  3
 4RF  Var_14  C06  C05  C04  C03   179.99  30.0  3
 4RF  Var_15  C07  C06  C05  C04  -179.95  30.0  2
 4RF  Var_16  C08  C07  C06  C05   179.98  30.0  3
 4RF  Var_17  C09  C08  C07  C06  -179.99  30.0  2
 4RF  Var_18  C11  C10  C09  C08  -179.97  30.0  2
 4RF  Var_19  C12  C11  C10  C09   179.90  30.0  2
 4RF  Var_20  C14  C13  C12  C11   179.66  30.0  2
 4RF  Var_21  O18  C16  C15  C14  -178.54  30.0  3
 4RF  Var_22  O40  C39  C20  C19   177.79  30.0  1
 4RF  Var_23  C25  C24  C22  O21  -165.79  30.0  3
 4RF  Var_24  C30  C29  C28  C27   179.02  30.0  1
 4RF  Var_25  C32  C31  C30  C29   179.33  30.0  1
 4RF  Var_26  C33  C32  C31  C30  -179.80  30.0  2
 4RF  Var_27  C34  C33  C32  C31   179.53  30.0  1
 4RF  Var_28  C35  C34  C33  C32  -179.92  30.0  3
 4RF  Var_29  C36  C35  C34  C33   179.70  30.0  1
 4RF  Var_30  C37  C36  C35  C34  -179.94  30.0  3
 4RF  Var_31  C38  C37  C36  C35   179.91  30.0  1
 4RF  Var_32  C43  C41  O40  C39  -178.36  30.0  1
 4RF  Var_33  C44  C43  C41  O40  -178.33  30.0  2
 4RF  Var_34  C45  C44  C43  C41  -179.13  30.0  1
 4RF  Var_35  C46  C45  C44  C43   179.89  30.0  2
 4RF  Var_36  C47  C46  C45  C44  -179.80  30.0  1
 4RF  Var_37  C48  C47  C46  C45   179.96  30.0  3
 4RF  Var_38  C49  C48  C47  C46   179.91  30.0  2
 4RF  Var_39  C50  C49  C48  C47  -179.94  30.0  1
 4RF  Var_40  C51  C50  C49  C48   179.73  30.0  3
 4RF  Var_41  C52  C51  C50  C49  -179.85  30.0  1
 4RF  Var_42  C53  C52  C51  C50   179.58  30.0  2
 4RF  Var_43  C54  C53  C52  C51  -179.74  30.0  1
 4RF  Var_44  C55  C54  C53  C52   179.52  30.0  3
 4RF  Var_45  C56  C55  C54  C53  -179.44  30.0  1
 4RF  Var_46  C57  C56  C55  C54   179.64  30.0  3
 4RF  Var_47  H14  C01  C02  C03  -179.99  30.0  3
 4RF  Var_48  H39  C19  O18  C16    67.28  30.0  3
 4RF  Var_49  H63  C38  C37  C36   179.77  30.0  3
 4RF  Var_50  H96  C57  C56  C55  -178.73  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
 4RF  plan-1  O40  0.020
 4RF  plan-1  C41  0.020
 4RF  plan-1  O42  0.020
 4RF  plan-1  C43  0.020
 4RF  plan-2  C15  0.020
 4RF  plan-2  C16  0.020
 4RF  plan-2  O17  0.020
 4RF  plan-2  O18  0.020
 4RF  plan-3  C22  0.020
 4RF  plan-3  C24  0.020
 4RF  plan-3  O21  0.020
 4RF  plan-3  O23  0.020

