# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 03:45:00 2020
#   Inital geometry file: a 229 line input string
#   Ligand name: (2R)-3-hydroxypropane-1,2-diyl dihexadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)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
 4AG  4AG  '(2R)-3-hydroxypropane-1,2-diyl dihexadecanoate'  ligand  108  40  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4AG
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
 4AG  C01   C  CH3   0  -0.663  -19.1064   5.6558  -0.3890
 4AG  C02   C  CH2   0  -0.419  -18.1192   4.8051   0.3978
 4AG  C03   C  CH2   0  -0.407  -16.8391   4.5169  -0.3776
 4AG  C04   C  CH2   0  -0.412  -15.8425   3.6655   0.3980
 4AG  C05   C  CH2   0  -0.412  -14.5659   3.3695  -0.3797
 4AG  C06   C  CH2   0  -0.412  -13.5747   2.5152   0.4000
 4AG  C07   C  CH2   0  -0.413  -12.2966   2.2089  -0.3711
 4AG  C08   C  CH2   0  -0.412  -11.3168   1.3511   0.4189
 4AG  C09   C  CH2   0  -0.413  -10.0341   1.0301  -0.3386
 4AG  C10   C  CH2   0  -0.412   -9.0733   0.1658   0.4673
 4AG  C11   C  CH2   0  -0.413   -7.7819  -0.1719  -0.2679
 4AG  C12   C  CH2   0  -0.412   -6.8507  -1.0486   0.5588
 4AG  C13   C  CH2   0  -0.416   -5.5510  -1.4123  -0.1483
 4AG  C14   C  CH2   0  -0.417   -4.6738  -2.3212   0.7026
 4AG  C15   C  CH2   0  -0.583   -3.3721  -2.6978   0.0132
 4AG  C16   C  C     0   0.610   -2.5407  -3.6665   0.8098
 4AG  O17   O  O2    0  -0.447   -1.4083  -3.9754   0.1876
 4AG  C18   C  CH2   0  -0.190   -0.5649  -4.9352   0.8179
 4AG  C20   C  CH2   0  -0.171    0.3412  -5.8485  -1.4069
 4AG  O21   O  O2    0  -0.466    1.4011  -4.0364  -0.1747
 4AG  C22   C  C     0   0.612    2.7284  -4.1283  -0.2339
 4AG  C23   C  CH2   0  -0.585    3.3753  -2.7771  -0.3739
 4AG  C24   C  CH2   0  -0.418    4.8742  -2.8053  -0.1195
 4AG  C25   C  CH2   0  -0.416    5.5256  -1.4408  -0.3054
 4AG  C26   C  CH2   0  -0.412    7.0212  -1.4733  -0.0194
 4AG  C27   C  CH2   0  -0.412    7.7161  -0.1349  -0.2338
 4AG  C28   C  CH2   0  -0.412    9.2071  -0.1873   0.0736
 4AG  C29   C  CH2   0  -0.412    9.9267   1.1344  -0.1626
 4AG  C30   C  CH2   0  -0.412   11.4149   1.0675   0.1556
 4AG  C31   C  CH2   0  -0.412   12.1501   2.3776  -0.0961
 4AG  C32   C  CH2   0  -0.412   13.6371   2.3015   0.2261
 4AG  C33   C  CH2   0  -0.411   14.3816   3.6039  -0.0378
 4AG  C34   C  CH2   0  -0.411   15.8684   3.5220   0.2843
 4AG  C35   C  CH2   0  -0.406   16.6182   4.8193   0.0110
 4AG  C36   C  CH2   0  -0.419   18.1051   4.7358   0.3327
 4AG  C37   C  CH3   0  -0.662   18.8465   6.0353   0.0515
 4AG  O38   O  O     0  -0.450    3.3246  -5.1750  -0.1891
 4AG  C6    C  CH1   0  -0.055    0.6348  -5.2406  -0.0470
 4AG  O39   O  O     0  -0.456   -2.8505  -4.1286   1.8802
 4AG  O8    O  OH1   0  -0.657   -0.2802  -4.9169  -2.2523
 4AG  H011  H  HCH3  0   0.216  -18.6722   6.6235  -0.6473
 4AG  H012  H  HCH3  0   0.216  -19.3906   5.1652  -1.3218
 4AG  H013  H  HCH3  0   0.226  -20.0193   5.8433   0.1774
 4AG  H021  H  HCH2  0   0.210  -17.8674   5.3079   1.3368
 4AG  H022  H  HCH2  0   0.210  -18.5914   3.8587   0.6796
 4AG  H031  H  HCH2  0   0.205  -17.0918   4.0140  -1.3179
 4AG  H032  H  HCH2  0   0.206  -16.3660   5.4641  -0.6609
 4AG  H041  H  HCH2  0   0.206  -15.5866   4.1710   1.3359
 4AG  H042  H  HCH2  0   0.206  -16.3184   2.7210   0.6856
 4AG  H051  H  HCH2  0   0.206  -14.8214   2.8642  -1.3178
 4AG  H052  H  HCH2  0   0.206  -14.0875   4.3129  -0.6661
 4AG  H061  H  HCH2  0   0.206  -13.3191   3.0222   1.3372
 4AG  H062  H  HCH2  0   0.206  -14.0566   1.5744   0.6893
 4AG  H071  H  HCH2  0   0.206  -12.5504   1.7016  -1.3085
 4AG  H072  H  HCH2  0   0.206  -11.8105   3.1481  -0.6583
 4AG  H081  H  HCH2  0   0.206  -11.0648   1.8604   1.3559
 4AG  H082  H  HCH2  0   0.206  -11.8079   0.4153   0.7090
 4AG  H091  H  HCH2  0   0.206  -10.2831   0.5211  -1.2764
 4AG  H092  H  HCH2  0   0.206   -9.5358   1.9633  -0.6245
 4AG  H101  H  HCH2  0   0.206   -8.8303   0.6752   1.4066
 4AG  H102  H  HCH2  0   0.206   -9.5779  -0.7642   0.7531
 4AG  H111  H  HCH2  0   0.207   -8.0203  -0.6793  -1.2092
 4AG  H112  H  HCH2  0   0.207   -7.2663   0.7542  -0.5453
 4AG  H121  H  HCH2  0   0.209   -6.6174  -0.5405   1.5010
 4AG  H122  H  HCH2  0   0.208   -7.3763  -1.9691   0.8372
 4AG  H131  H  HCH2  0   0.212   -5.7783  -1.9081  -1.0985
 4AG  H132  H  HCH2  0   0.212   -5.0049  -0.4982  -0.4051
 4AG  H141  H  HCH2  0   0.224   -4.4565  -1.8277   1.6538
 4AG  H142  H  HCH2  0   0.223   -5.2339  -3.2273   0.9486
 4AG  H151  H  HCH2  0   0.272   -3.5701  -3.1493  -0.9646
 4AG  H152  H  HCH2  0   0.273   -2.7701  -1.8076  -0.1938
 4AG  H181  H  HCH2  0   0.255   -0.2285  -4.5655   1.7899
 4AG  H182  H  HCH2  0   0.245   -1.1064  -5.8691   0.9881
 4AG  H6    H  HCH1  0   0.270    1.2039  -5.9901   0.5111
 4AG  H201  H  HCH2  0   0.220    1.2860  -6.2084  -1.8301
 4AG  H202  H  HCH2  0   0.207   -0.2792  -6.7389  -1.2338
 4AG  H8    H  HOH1  0   0.457   -0.2927  -5.2914  -3.1375
 4AG  H231  H  HCH2  0   0.277    3.1675  -2.4158  -1.3874
 4AG  H232  H  HCH2  0   0.268    2.8787  -2.0712   0.2969
 4AG  H241  H  HCH2  0   0.224    5.0648  -3.1615   0.8971
 4AG  H242  H  HCH2  0   0.225    5.3496  -3.5240  -0.7914
 4AG  H251  H  HCH2  0   0.212    5.3563  -1.0910  -1.3297
 4AG  H252  H  HCH2  0   0.212    5.0445  -0.7067   0.3498
 4AG  H261  H  HCH2  0   0.209    7.1822  -1.8045   1.0125
 4AG  H262  H  HCH2  0   0.208    7.4938  -2.2306  -0.6548
 4AG  H271  H  HCH2  0   0.207    7.5692   0.1894  -1.2701
 4AG  H272  H  HCH2  0   0.207    7.2418   0.6293   0.3919
 4AG  H281  H  HCH2  0   0.206    9.3496  -0.4971   1.1149
 4AG  H282  H  HCH2  0   0.206    9.6750  -0.9673  -0.5377
 4AG  H291  H  HCH2  0   0.206    9.7919   1.4398  -1.2062
 4AG  H292  H  HCH2  0   0.206    9.4596   1.9186   0.4435
 4AG  H301  H  HCH2  0   0.206   11.5475   0.7721   1.2025
 4AG  H302  H  HCH2  0   0.206   11.8772   0.2730  -0.4409
 4AG  H311  H  HCH2  0   0.206   12.0210   2.6708  -1.1441
 4AG  H312  H  HCH2  0   0.206   11.6894   3.1747   0.4980
 4AG  H321  H  HCH2  0   0.206   13.7654   2.0160   1.2762
 4AG  H322  H  HCH2  0   0.206   14.0943   1.4973  -0.3614
 4AG  H331  H  HCH2  0   0.206   14.2540   3.8884  -1.0882
 4AG  H332  H  HCH2  0   0.206   13.9262   4.4093   0.5493
 4AG  H341  H  HCH2  0   0.206   15.9960   3.2433   1.3364
 4AG  H342  H  HCH2  0   0.206   16.3214   2.7117  -0.2980
 4AG  H351  H  HCH2  0   0.205   16.4915   5.0976  -1.0414
 4AG  H352  H  HCH2  0   0.205   16.1663   5.6309   0.5925
 4AG  H361  H  HCH2  0   0.210   18.2316   4.4613   1.3846
 4AG  H362  H  HCH2  0   0.210   18.5544   3.9232  -0.2468
 4AG  H371  H  HCH3  0   0.215   18.7737   6.3108  -1.0025
 4AG  H372  H  HCH3  0   0.215   18.4310   6.8596   0.6346
 4AG  H373  H  HCH3  0   0.225   19.9056   5.9562   0.2995

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
 4AG  C01  C02   single  1.522  0.020  1.522
 4AG  C02  C03   single  1.524  0.020  1.524
 4AG  C03  C04   single  1.523  0.020  1.523
 4AG  C04  C05   single  1.524  0.020  1.524
 4AG  C05  C06   single  1.523  0.020  1.523
 4AG  C06  C07   single  1.524  0.020  1.524
 4AG  C07  C08   single  1.523  0.020  1.523
 4AG  C08  C09   single  1.524  0.020  1.524
 4AG  C09  C10   single  1.523  0.020  1.523
 4AG  C10  C11   single  1.524  0.020  1.524
 4AG  C11  C12   single  1.523  0.020  1.523
 4AG  C12  C13   single  1.524  0.020  1.524
 4AG  C13  C14   single  1.523  0.020  1.523
 4AG  C14  C15   single  1.520  0.020  1.520
 4AG  C15  C16   single  1.505  0.020  1.505
 4AG  C16  O17   single  1.328  0.020  1.328
 4AG  C16  O39   double  1.206  0.020  1.206
 4AG  O17  C18   single  1.425  0.020  1.425
 4AG  C18  C6    single  1.510  0.020  1.510
 4AG  C20  C6    single  1.518  0.020  1.518
 4AG  C20  O8    single  1.403  0.020  1.403
 4AG  O21  C22   single  1.332  0.020  1.332
 4AG  O21  C6    single  1.433  0.020  1.433
 4AG  C22  C23   single  1.505  0.020  1.505
 4AG  C22  O38   double  1.205  0.020  1.205
 4AG  C23  C24   single  1.521  0.020  1.521
 4AG  C24  C25   single  1.523  0.020  1.523
 4AG  C25  C26   single  1.523  0.020  1.523
 4AG  C26  C27   single  1.523  0.020  1.523
 4AG  C27  C28   single  1.523  0.020  1.523
 4AG  C28  C29   single  1.523  0.020  1.523
 4AG  C29  C30   single  1.523  0.020  1.523
 4AG  C30  C31   single  1.523  0.020  1.523
 4AG  C31  C32   single  1.523  0.020  1.523
 4AG  C32  C33   single  1.523  0.020  1.523
 4AG  C33  C34   single  1.523  0.020  1.523
 4AG  C34  C35   single  1.523  0.020  1.523
 4AG  C35  C36   single  1.524  0.020  1.524
 4AG  C36  C37   single  1.522  0.020  1.522
 4AG  C01  H011  single  0.970  0.020  1.090
 4AG  C01  H012  single  0.970  0.020  1.090
 4AG  C01  H013  single  0.970  0.020  1.090
 4AG  C02  H021  single  0.970  0.020  1.090
 4AG  C02  H022  single  0.970  0.020  1.090
 4AG  C03  H031  single  0.970  0.020  1.090
 4AG  C03  H032  single  0.970  0.020  1.090
 4AG  C04  H041  single  0.970  0.020  1.090
 4AG  C04  H042  single  0.970  0.020  1.090
 4AG  C05  H051  single  0.970  0.020  1.090
 4AG  C05  H052  single  0.970  0.020  1.090
 4AG  C06  H061  single  0.970  0.020  1.090
 4AG  C06  H062  single  0.970  0.020  1.090
 4AG  C07  H071  single  0.970  0.020  1.090
 4AG  C07  H072  single  0.970  0.020  1.090
 4AG  C08  H081  single  0.970  0.020  1.090
 4AG  C08  H082  single  0.970  0.020  1.090
 4AG  C09  H091  single  0.970  0.020  1.090
 4AG  C09  H092  single  0.970  0.020  1.090
 4AG  C10  H101  single  0.970  0.020  1.090
 4AG  C10  H102  single  0.970  0.020  1.090
 4AG  C11  H111  single  0.970  0.020  1.090
 4AG  C11  H112  single  0.970  0.020  1.090
 4AG  C12  H121  single  0.970  0.020  1.090
 4AG  C12  H122  single  0.970  0.020  1.090
 4AG  C13  H131  single  0.970  0.020  1.090
 4AG  C13  H132  single  0.970  0.020  1.090
 4AG  C14  H141  single  0.970  0.020  1.090
 4AG  C14  H142  single  0.970  0.020  1.090
 4AG  C15  H151  single  0.970  0.020  1.090
 4AG  C15  H152  single  0.970  0.020  1.090
 4AG  C18  H181  single  0.970  0.020  1.090
 4AG  C18  H182  single  0.970  0.020  1.090
 4AG  C6   H6    single  0.970  0.020  1.090
 4AG  C20  H201  single  0.970  0.020  1.090
 4AG  C20  H202  single  0.970  0.020  1.090
 4AG  O8   H8    single  0.850  0.020  0.980
 4AG  C23  H231  single  0.970  0.020  1.090
 4AG  C23  H232  single  0.970  0.020  1.090
 4AG  C24  H241  single  0.970  0.020  1.090
 4AG  C24  H242  single  0.970  0.020  1.090
 4AG  C25  H251  single  0.970  0.020  1.090
 4AG  C25  H252  single  0.970  0.020  1.090
 4AG  C26  H261  single  0.970  0.020  1.090
 4AG  C26  H262  single  0.970  0.020  1.090
 4AG  C27  H271  single  0.970  0.020  1.090
 4AG  C27  H272  single  0.970  0.020  1.090
 4AG  C28  H281  single  0.970  0.020  1.090
 4AG  C28  H282  single  0.970  0.020  1.090
 4AG  C29  H291  single  0.970  0.020  1.090
 4AG  C29  H292  single  0.970  0.020  1.090
 4AG  C30  H301  single  0.970  0.020  1.090
 4AG  C30  H302  single  0.970  0.020  1.090
 4AG  C31  H311  single  0.970  0.020  1.090
 4AG  C31  H312  single  0.970  0.020  1.090
 4AG  C32  H321  single  0.970  0.020  1.090
 4AG  C32  H322  single  0.970  0.020  1.090
 4AG  C33  H331  single  0.970  0.020  1.090
 4AG  C33  H332  single  0.970  0.020  1.090
 4AG  C34  H341  single  0.970  0.020  1.090
 4AG  C34  H342  single  0.970  0.020  1.090
 4AG  C35  H351  single  0.970  0.020  1.090
 4AG  C35  H352  single  0.970  0.020  1.090
 4AG  C36  H361  single  0.970  0.020  1.090
 4AG  C36  H362  single  0.970  0.020  1.090
 4AG  C37  H371  single  0.970  0.020  1.090
 4AG  C37  H372  single  0.970  0.020  1.090
 4AG  C37  H373  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
 4AG  H013  C01  H012  107.65  3.000
 4AG  H013  C01  H011  107.66  3.000
 4AG  H012  C01  H011  107.44  3.000
 4AG  H013  C01  C02   111.74  3.000
 4AG  H012  C01  C02   111.06  3.000
 4AG  H011  C01  C02   111.09  3.000
 4AG  H022  C02  H021  105.99  3.000
 4AG  H022  C02  C03   109.25  3.000
 4AG  H021  C02  C03   109.28  3.000
 4AG  H022  C02  C01   109.66  3.000
 4AG  H021  C02  C01   109.63  3.000
 4AG  C03   C02  C01   112.79  3.000
 4AG  H032  C03  H031  105.92  3.000
 4AG  H032  C03  C04   109.41  3.000
 4AG  H031  C03  C04   109.35  3.000
 4AG  H032  C03  C02   109.30  3.000
 4AG  H031  C03  C02   109.25  3.000
 4AG  C04   C03  C02   113.35  3.000
 4AG  H042  C04  H041  105.92  3.000
 4AG  H042  C04  C05   109.29  3.000
 4AG  H041  C04  C05   109.32  3.000
 4AG  H042  C04  C03   109.34  3.000
 4AG  H041  C04  C03   109.31  3.000
 4AG  C05   C04  C03   113.38  3.000
 4AG  H052  C05  H051  105.96  3.000
 4AG  H052  C05  C06   109.42  3.000
 4AG  H051  C05  C06   109.35  3.000
 4AG  H052  C05  C04   109.39  3.000
 4AG  H051  C05  C04   109.34  3.000
 4AG  C06   C05  C04   113.13  3.000
 4AG  H062  C06  H061  105.90  3.000
 4AG  H062  C06  C07   109.26  3.000
 4AG  H061  C06  C07   109.28  3.000
 4AG  H062  C06  C05   109.30  3.000
 4AG  H061  C06  C05   109.27  3.000
 4AG  C07   C06  C05   113.55  3.000
 4AG  H072  C07  H071  105.98  3.000
 4AG  H072  C07  C08   109.47  3.000
 4AG  H071  C07  C08   109.39  3.000
 4AG  H072  C07  C06   109.42  3.000
 4AG  H071  C07  C06   109.37  3.000
 4AG  C08   C07  C06   112.97  3.000
 4AG  H082  C08  H081  105.88  3.000
 4AG  H082  C08  C09   109.20  3.000
 4AG  H081  C08  C09   109.23  3.000
 4AG  H082  C08  C07   109.26  3.000
 4AG  H081  C08  C07   109.25  3.000
 4AG  C09   C08  C07   113.72  3.000
 4AG  H092  C09  H091  106.01  3.000
 4AG  H092  C09  C10   109.54  3.000
 4AG  H091  C09  C10   109.42  3.000
 4AG  H092  C09  C08   109.45  3.000
 4AG  H091  C09  C08   109.39  3.000
 4AG  C10   C09  C08   112.80  3.000
 4AG  H102  C10  H101  105.85  3.000
 4AG  H102  C10  C11   109.15  3.000
 4AG  H101  C10  C11   109.19  3.000
 4AG  H102  C10  C09   109.21  3.000
 4AG  H101  C10  C09   109.24  3.000
 4AG  C11   C10  C09   113.89  3.000
 4AG  H112  C11  H111  106.04  3.000
 4AG  H112  C11  C12   109.65  3.000
 4AG  H111  C11  C12   109.44  3.000
 4AG  H112  C11  C10   109.49  3.000
 4AG  H111  C11  C10   109.43  3.000
 4AG  C12   C11  C10   112.57  3.000
 4AG  H122  C12  H121  105.86  3.000
 4AG  H122  C12  C13   109.06  3.000
 4AG  H121  C12  C13   109.15  3.000
 4AG  H122  C12  C11   109.16  3.000
 4AG  H121  C12  C11   109.27  3.000
 4AG  C13   C12  C11   114.02  3.000
 4AG  H132  C13  H131  106.13  3.000
 4AG  H132  C13  C14   109.99  3.000
 4AG  H131  C13  C14   109.51  3.000
 4AG  H132  C13  C12   109.57  3.000
 4AG  H131  C13  C12   109.49  3.000
 4AG  C14   C13  C12   111.99  3.000
 4AG  H142  C14  H141  106.27  3.000
 4AG  H142  C14  C15   109.59  3.000
 4AG  H141  C14  C15   109.64  3.000
 4AG  H142  C14  C13   108.98  3.000
 4AG  H141  C14  C13   109.33  3.000
 4AG  C15   C14  C13   112.80  3.000
 4AG  H152  C15  H151  105.43  3.000
 4AG  H152  C15  C16   108.65  3.000
 4AG  H151  C15  C16   107.89  3.000
 4AG  H152  C15  C14   110.80  3.000
 4AG  H151  C15  C14   110.63  3.000
 4AG  C16   C15  C14   113.11  3.000
 4AG  O39   C16  O17   123.05  3.000
 4AG  O39   C16  C15   125.06  3.000
 4AG  O17   C16  C15   111.89  3.000
 4AG  C18   O17  C16   117.01  3.000
 4AG  H182  C18  H181  107.64  3.000
 4AG  H182  C18  C6    108.06  3.000
 4AG  H181  C18  C6    109.46  3.000
 4AG  H182  C18  O17   110.56  3.000
 4AG  H181  C18  O17   110.35  3.000
 4AG  C6    C18  O17   110.68  3.000
 4AG  H202  C20  H201  106.34  3.000
 4AG  H202  C20  O8    112.50  3.000
 4AG  H201  C20  O8    111.54  3.000
 4AG  H202  C20  C6    107.01  3.000
 4AG  H201  C20  C6    108.10  3.000
 4AG  O8    C20  C6    111.07  3.000
 4AG  C6    O21  C22   118.62  3.000
 4AG  O38   C22  C23   124.79  3.000
 4AG  O38   C22  O21   123.45  3.000
 4AG  C23   C22  O21   111.76  3.000
 4AG  H232  C23  H231  105.57  3.000
 4AG  H232  C23  C24   110.92  3.000
 4AG  H231  C23  C24   110.35  3.000
 4AG  H232  C23  C22   109.12  3.000
 4AG  H231  C23  C22   107.50  3.000
 4AG  C24   C23  C22   113.05  3.000
 4AG  H242  C24  H241  106.34  3.000
 4AG  H242  C24  C25   109.15  3.000
 4AG  H241  C24  C25   109.30  3.000
 4AG  H242  C24  C23   109.77  3.000
 4AG  H241  C24  C23   109.47  3.000
 4AG  C25   C24  C23   112.61  3.000
 4AG  H252  C25  H251  106.10  3.000
 4AG  H252  C25  C26   109.47  3.000
 4AG  H251  C25  C26   109.52  3.000
 4AG  H252  C25  C24   109.85  3.000
 4AG  H251  C25  C24   109.52  3.000
 4AG  C26   C25  C24   112.20  3.000
 4AG  H262  C26  H261  105.89  3.000
 4AG  H262  C26  C27   109.20  3.000
 4AG  H261  C26  C27   109.34  3.000
 4AG  H262  C26  C25   109.23  3.000
 4AG  H261  C26  C25   109.13  3.000
 4AG  C27   C26  C25   113.75  3.000
 4AG  H272  C27  H271  106.00  3.000
 4AG  H272  C27  C28   109.42  3.000
 4AG  H271  C27  C28   109.40  3.000
 4AG  H272  C27  C26   109.57  3.000
 4AG  H271  C27  C26   109.39  3.000
 4AG  C28   C27  C26   112.82  3.000
 4AG  H282  C28  H281  105.87  3.000
 4AG  H282  C28  C29   109.24  3.000
 4AG  H281  C28  C29   109.34  3.000
 4AG  H282  C28  C27   109.26  3.000
 4AG  H281  C28  C27   109.19  3.000
 4AG  C29   C28  C27   113.65  3.000
 4AG  H292  C29  H291  105.96  3.000
 4AG  H292  C29  C30   109.41  3.000
 4AG  H291  C29  C30   109.35  3.000
 4AG  H292  C29  C28   109.51  3.000
 4AG  H291  C29  C28   109.36  3.000
 4AG  C30   C29  C28   113.02  3.000
 4AG  H302  C30  H301  105.88  3.000
 4AG  H302  C30  C31   109.27  3.000
 4AG  H301  C30  C31   109.35  3.000
 4AG  H302  C30  C29   109.28  3.000
 4AG  H301  C30  C29   109.24  3.000
 4AG  C31   C30  C29   113.53  3.000
 4AG  H312  C31  H311  105.93  3.000
 4AG  H312  C31  C32   109.40  3.000
 4AG  H311  C31  C32   109.31  3.000
 4AG  H312  C31  C30   109.46  3.000
 4AG  H311  C31  C30   109.35  3.000
 4AG  C32   C31  C30   113.15  3.000
 4AG  H322  C32  H321  105.89  3.000
 4AG  H322  C32  C33   109.30  3.000
 4AG  H321  C32  C33   109.36  3.000
 4AG  H322  C32  C31   109.31  3.000
 4AG  H321  C32  C31   109.27  3.000
 4AG  C33   C32  C31   113.44  3.000
 4AG  H332  C33  H331  105.92  3.000
 4AG  H332  C33  C34   109.38  3.000
 4AG  H331  C33  C34   109.29  3.000
 4AG  H332  C33  C32   109.42  3.000
 4AG  H331  C33  C32   109.34  3.000
 4AG  C34   C33  C32   113.23  3.000
 4AG  H342  C34  H341  105.90  3.000
 4AG  H342  C34  C35   109.32  3.000
 4AG  H341  C34  C35   109.36  3.000
 4AG  H342  C34  C33   109.32  3.000
 4AG  H341  C34  C33   109.29  3.000
 4AG  C35   C34  C33   113.37  3.000
 4AG  H352  C35  H351  105.90  3.000
 4AG  H352  C35  C36   109.33  3.000
 4AG  H351  C35  C36   109.24  3.000
 4AG  H352  C35  C34   109.42  3.000
 4AG  H351  C35  C34   109.37  3.000
 4AG  C36   C35  C34   113.32  3.000
 4AG  H362  C36  H361  105.98  3.000
 4AG  H362  C36  C37   109.64  3.000
 4AG  H361  C36  C37   109.59  3.000
 4AG  H362  C36  C35   109.23  3.000
 4AG  H361  C36  C35   109.24  3.000
 4AG  C37   C36  C35   112.92  3.000
 4AG  H373  C37  H372  107.63  3.000
 4AG  H373  C37  H371  107.61  3.000
 4AG  H372  C37  H371  107.44  3.000
 4AG  H373  C37  C36   111.65  3.000
 4AG  H372  C37  C36   111.13  3.000
 4AG  H371  C37  C36   111.18  3.000
 4AG  H6    C6   O21   110.06  3.000
 4AG  H6    C6   C20   106.45  3.000
 4AG  O21   C6   C20   111.10  3.000
 4AG  H6    C6   C18   105.04  3.000
 4AG  O21   C6   C18   107.81  3.000
 4AG  C20   C6   C18   116.13  3.000
 4AG  H8    O8   C20   107.57  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
 4AG  Var_01  C04   C03  C02  C01  -179.96  30.0  3
 4AG  Var_02  C05   C04  C03  C02   179.64  30.0  3
 4AG  Var_03  C06   C05  C04  C03  -179.87  30.0  3
 4AG  Var_04  C07   C06  C05  C04   179.78  30.0  3
 4AG  Var_05  C08   C07  C06  C05  -179.84  30.0  3
 4AG  Var_06  C09   C08  C07  C06   179.79  30.0  3
 4AG  Var_07  C10   C09  C08  C07  -179.69  30.0  3
 4AG  Var_08  C11   C10  C09  C08   179.93  30.0  3
 4AG  Var_09  C12   C11  C10  C09  -179.38  30.0  3
 4AG  Var_10  C13   C12  C11  C10   179.71  30.0  3
 4AG  Var_11  C14   C13  C12  C11  -178.35  30.0  3
 4AG  Var_12  C15   C14  C13  C12   179.90  30.0  3
 4AG  Var_13  C16   C15  C14  C13  -176.28  30.0  3
 4AG  Var_14  O17   C16  C15  C14  -179.80  30.0  3
 4AG  Var_15  C6    C18  O17  C16   176.56  30.0  3
 4AG  Var_16  C24   C23  C22  O21   166.53  30.0  3
 4AG  Var_17  C25   C24  C23  C22   178.25  30.0  3
 4AG  Var_18  C26   C25  C24  C23   178.78  30.0  3
 4AG  Var_19  C27   C26  C25  C24   178.32  30.0  3
 4AG  Var_20  C28   C27  C26  C25   179.33  30.0  3
 4AG  Var_21  C29   C28  C27  C26   178.79  30.0  3
 4AG  Var_22  C30   C29  C28  C27   179.72  30.0  3
 4AG  Var_23  C31   C30  C29  C28   179.14  30.0  3
 4AG  Var_24  C32   C31  C30  C29   179.94  30.0  3
 4AG  Var_25  C33   C32  C31  C30   179.37  30.0  3
 4AG  Var_26  C34   C33  C32  C31  -179.93  30.0  3
 4AG  Var_27  C35   C34  C33  C32   179.54  30.0  3
 4AG  Var_28  C36   C35  C34  C33  -179.96  30.0  3
 4AG  Var_29  C37   C36  C35  C34   179.79  30.0  3
 4AG  Var_30  H011  C01  C02  C03   -60.31  30.0  3
 4AG  Var_31  H371  C37  C36  C35   -60.46  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
 4AG  chir_01  C6  C18  C20  O21  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 4AG  plan-1  C15  0.020
 4AG  plan-1  C16  0.020
 4AG  plan-1  O17  0.020
 4AG  plan-1  O39  0.020
 4AG  plan-2  O21  0.020
 4AG  plan-2  C22  0.020
 4AG  plan-2  C23  0.020
 4AG  plan-2  O38  0.020

