# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 01:25:44 2020
#   Inital geometry file: a 270 line input string
#   Ligand name: [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
#
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
 6OU  6OU  '[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate'  ligand  125  49  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6OU
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
 6OU  C01  C  CH3   0  -0.662   15.8033   8.7829  -2.4429
 6OU  C02  C  CH2   0  -0.418   15.3767   7.7216  -1.4384
 6OU  C03  C  CH2   0  -0.406   14.0098   7.1264  -1.7531
 6OU  C04  C  CH2   0  -0.411   13.5707   6.0565  -0.7616
 6OU  C05  C  CH2   0  -0.411   12.1999   5.4726  -1.0797
 6OU  C06  C  CH2   0  -0.412   11.7532   4.3986  -0.0959
 6OU  C07  C  CH2   0  -0.411   10.3791   3.8270  -0.4213
 6OU  C08  C  CH2   0  -0.412    9.9190   2.7506   0.5537
 6OU  C09  C  CH2   0  -0.411    8.5405   2.1963   0.2172
 6OU  C10  C  CH2   0  -0.413    8.0611   1.1170   1.1798
 6OU  C11  C  CH2   0  -0.411    6.6752   0.5912   0.8296
 6OU  C12  C  CH2   0  -0.412    6.1707  -0.4945   1.7715
 6OU  C13  C  CH2   0  -0.428    4.7711  -0.9712   1.4076
 6OU  C14  C  CH2   0  -0.436    4.2377  -2.0711   2.3173
 6OU  C15  C  CH2   0  -0.590    2.8385  -2.4991   1.9067
 6OU  C16  C  C     0   0.628    2.2530  -3.5965   2.7515
 6OU  O17  O  O     0  -0.460    2.7723  -4.0854   3.7234
 6OU  O18  O  O2    0  -0.451    1.0541  -3.9421   2.3037
 6OU  C19  C  CH2   0  -0.194    0.3797  -5.0319   2.9159
 6OU  C20  C  CH1   0  -0.037   -0.6734  -5.5543   1.9605
 6OU  C21  C  CH2   0  -0.199   -0.1255  -6.3208   0.7704
 6OU  O22  O  O2    0  -0.594    0.6990  -5.5092  -0.0466
 6OU  P23  P  P     0   1.392    2.2101  -6.0042  -0.3658
 6OU  O24  O  O     0  -0.761    2.2264  -7.3746  -0.9557
 6OU  O25  O  OH1   0  -0.780    3.1232  -5.7287   0.8191
 6OU  O26  O  O2    0  -0.598    2.4826  -4.8502  -1.4947
 6OU  C27  C  CH2   0  -0.207    3.7440  -4.7916  -2.1364
 6OU  C28  C  CH2   0  -0.350    4.7559  -3.9508  -1.3827
 6OU  N29  N  NH2   0  -0.833    5.2691  -4.6288  -0.1657
 6OU  O30  O  O2    0  -0.468   -1.4494  -4.4287   1.5395
 6OU  C31  C  C     0   0.612   -2.7253  -4.6004   1.1963
 6OU  O32  O  O     0  -0.448   -3.2892  -5.6643   1.2353
 6OU  C33  C  CH2   0  -0.586   -3.3419  -3.2993   0.7620
 6OU  C34  C  CH2   0  -0.418   -4.7950  -3.4118   0.3320
 6OU  C35  C  CH2   0  -0.416   -5.3465  -2.0671  -0.1270
 6OU  C36  C  CH2   0  -0.413   -6.8043  -2.1356  -0.5626
 6OU  C37  C  CH2   0  -0.413   -7.3455  -0.7935  -1.0395
 6OU  C38  C  CH2   0  -0.414   -8.8097  -0.8497  -1.4552
 6OU  C39  C  CH2   0  -0.488   -9.3357   0.4950  -1.9601
 6OU  C40  C  C1    0  -0.212  -10.7628   0.4124  -2.4047
 6OU  C41  C  C1    0  -0.215  -11.8092   1.0718  -1.9085
 6OU  C42  C  CH2   0  -0.489  -11.8078   2.0921  -0.8131
 6OU  C43  C  CH2   0  -0.412  -12.2449   3.4716  -1.3086
 6OU  C44  C  CH2   0  -0.413  -12.2465   4.5251  -0.2083
 6OU  C45  C  CH2   0  -0.411  -12.7148   5.8932  -0.6874
 6OU  C46  C  CH2   0  -0.411  -12.6813   6.9579   0.4020
 6OU  C47  C  CH2   0  -0.406  -13.1661   8.3218  -0.0729
 6OU  C48  C  CH2   0  -0.418  -13.1217   9.3913   1.0117
 6OU  C49  C  CH3   0  -0.663  -13.6148  10.7481   0.5279
 6OU  H1   H  HCH3  0   0.225   16.7793   9.2027  -2.1961
 6OU  H2   H  HCH3  0   0.215   15.8680   8.3667  -3.4501
 6OU  H3   H  HCH3  0   0.215   15.0879   9.6070  -2.4751
 6OU  H4   H  HCH2  0   0.210   16.1229   6.9215  -1.4125
 6OU  H5   H  HCH2  0   0.209   15.3599   8.1520  -0.4321
 6OU  H6   H  HCH2  0   0.205   13.2638   7.9288  -1.7757
 6OU  H7   H  HCH2  0   0.205   14.0249   6.7011  -2.7631
 6OU  H8   H  HCH2  0   0.206   14.3135   5.2512  -0.7436
 6OU  H9   H  HCH2  0   0.205   13.5590   6.4793   0.2493
 6OU  H10  H  HCH2  0   0.206   11.4584   6.2792  -1.0959
 6OU  H11  H  HCH2  0   0.206   12.2115   5.0541  -2.0925
 6OU  H12  H  HCH2  0   0.206   12.4907   3.5883  -0.0823
 6OU  H13  H  HCH2  0   0.206   11.7426   4.8146   0.9178
 6OU  H14  H  HCH2  0   0.206    9.6440   4.6395  -0.4352
 6OU  H15  H  HCH2  0   0.206   10.3908   3.4146  -1.4366
 6OU  H16  H  HCH2  0   0.206   10.6484   1.9330   0.5645
 6OU  H17  H  HCH2  0   0.206    9.9080   3.1597   1.5702
 6OU  H18  H  HCH2  0   0.206    7.8147   3.0171   0.2061
 6OU  H19  H  HCH2  0   0.206    8.5529   1.7923  -0.8014
 6OU  H20  H  HCH2  0   0.207    8.7772   0.2879   1.1842
 6OU  H21  H  HCH2  0   0.207    8.0521   1.5154   2.2004
 6OU  H22  H  HCH2  0   0.208    5.9635   1.4243   0.8279
 6OU  H23  H  HCH2  0   0.207    6.6852   0.2027  -0.1951
 6OU  H24  H  HCH2  0   0.210    6.8649  -1.3422   1.7572
 6OU  H25  H  HCH2  0   0.213    6.1707  -0.1190   2.8004
 6OU  H26  H  HCH2  0   0.224    4.0818  -0.1207   1.4311
 6OU  H27  H  HCH2  0   0.206    4.7705  -1.3171   0.3669
 6OU  H28  H  HCH2  0   0.211    4.9158  -2.9304   2.3047
 6OU  H29  H  HCH2  0   0.238    4.2295  -1.7156   3.3507
 6OU  H30  H  HCH2  0   0.277    2.1587  -1.6419   1.9455
 6OU  H31  H  HCH2  0   0.259    2.8167  -2.8342   0.8654
 6OU  H32  H  HCH2  0   0.247    1.0686  -5.8434   3.1583
 6OU  H33  H  HCH2  0   0.256   -0.0898  -4.7002   3.8457
 6OU  H34  H  HCH1  0   0.272   -1.2933  -6.2570   2.5262
 6OU  H35  H  HCH2  0   0.238    0.4010  -7.1972   1.1618
 6OU  H36  H  HCH2  0   0.252   -0.9534  -6.7007   0.1672
 6OU  H37  H  HOH1  0   0.474    4.4595  -5.0639   0.3922
 6OU  H38  H  HCH2  0   0.242    4.1470  -5.7903  -2.3375
 6OU  H39  H  HCH2  0   0.274    3.5889  -4.3146  -3.1043
 6OU  H40  H  HCH2  0   0.303    5.6039  -3.7324  -2.0282
 6OU  H41  H  HCH2  0   0.286    4.3107  -3.0056  -1.0763
 6OU  H42  H  HNH2  0   0.458    5.9120  -5.3818  -0.4071
 6OU  H43  H  HNH2  0   0.454    5.7929  -3.9888   0.4271
 6OU  H45  H  HCH2  0   0.275   -3.2386  -2.5844   1.5847
 6OU  H46  H  HCH2  0   0.274   -2.7328  -2.8940  -0.0527
 6OU  H47  H  HCH2  0   0.225   -4.8873  -4.1373  -0.4802
 6OU  H48  H  HCH2  0   0.225   -5.4014  -3.7915   1.1585
 6OU  H49  H  HCH2  0   0.213   -5.2441  -1.3369   0.6830
 6OU  H50  H  HCH2  0   0.212   -4.7370  -1.6887  -0.9551
 6OU  H51  H  HCH2  0   0.210   -6.9108  -2.8739  -1.3647
 6OU  H52  H  HCH2  0   0.209   -7.4160  -2.5006   0.2698
 6OU  H53  H  HCH2  0   0.210   -7.2233  -0.0504  -0.2438
 6OU  H54  H  HCH2  0   0.209   -6.7415  -0.4378  -1.8817
 6OU  H55  H  HCH2  0   0.213   -8.9391  -1.6049  -2.2379
 6OU  H56  H  HCH2  0   0.216   -9.4188  -1.1809  -0.6078
 6OU  H57  H  HCH2  0   0.229   -9.2066   1.2515  -1.1827
 6OU  H58  H  HCH2  0   0.227   -8.7159   0.8156  -2.8054
 6OU  H59  H  H     0   0.226  -10.9480  -0.2865  -3.2171
 6OU  H60  H  H     0   0.226  -12.7822   0.8769  -2.3530
 6OU  H61  H  HCH2  0   0.227  -12.4951   1.7714  -0.0222
 6OU  H62  H  HCH2  0   0.228  -10.8223   2.1678  -0.3479
 6OU  H63  H  HCH2  0   0.215  -11.5804   3.7907  -2.1181
 6OU  H64  H  HCH2  0   0.212  -13.2457   3.3990  -1.7480
 6OU  H65  H  HCH2  0   0.208  -12.8860   4.1906   0.6163
 6OU  H66  H  HCH2  0   0.208  -11.2370   4.6112   0.2089
 6OU  H67  H  HCH2  0   0.207  -12.0919   6.2168  -1.5289
 6OU  H68  H  HCH2  0   0.207  -13.7336   5.8092  -1.0817
 6OU  H69  H  HCH2  0   0.206  -13.2936   6.6303   1.2498
 6OU  H70  H  HCH2  0   0.206  -11.6593   7.0495   0.7862
 6OU  H71  H  HCH2  0   0.205  -12.5599   8.6464  -0.9263
 6OU  H72  H  HCH2  0   0.205  -14.1912   8.2316  -0.4494
 6OU  H73  H  HCH2  0   0.210  -13.7233   9.0650   1.8660
 6OU  H74  H  HCH2  0   0.209  -12.0969   9.4863   1.3838
 6OU  H75  H  HCH3  0   0.226  -13.5653  11.4986   1.3174
 6OU  H76  H  HCH3  0   0.215  -13.0140  11.1094  -0.3090
 6OU  H77  H  HCH3  0   0.215  -14.6507  10.6940   0.1878

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
 6OU  C48  C47  single  1.524  0.020  1.524
 6OU  C48  C49  single  1.522  0.020  1.522
 6OU  C47  C46  single  1.523  0.020  1.523
 6OU  C41  C40  double  1.333  0.020  1.333
 6OU  C41  C42  single  1.497  0.020  1.497
 6OU  C40  C39  single  1.497  0.020  1.497
 6OU  C27  C28  single  1.516  0.020  1.516
 6OU  C27  O26  single  1.416  0.020  1.416
 6OU  C28  N29  single  1.485  0.020  1.485
 6OU  C01  C02  single  1.522  0.020  1.522
 6OU  C42  C43  single  1.530  0.020  1.530
 6OU  C02  C03  single  1.524  0.020  1.524
 6OU  C45  C46  single  1.524  0.020  1.524
 6OU  C45  C44  single  1.523  0.020  1.523
 6OU  C39  C38  single  1.530  0.020  1.530
 6OU  C33  C34  single  1.520  0.020  1.520
 6OU  C33  C31  single  1.504  0.020  1.504
 6OU  C44  C43  single  1.523  0.020  1.523
 6OU  O26  P23  single  1.637  0.020  1.637
 6OU  O24  P23  double  1.492  0.020  1.492
 6OU  C35  C34  single  1.524  0.020  1.524
 6OU  C35  C36  single  1.523  0.020  1.523
 6OU  C38  C37  single  1.523  0.020  1.523
 6OU  C36  C37  single  1.524  0.020  1.524
 6OU  C31  O30  single  1.332  0.020  1.332
 6OU  C31  O32  double  1.205  0.020  1.205
 6OU  O22  P23  single  1.622  0.020  1.622
 6OU  O22  C21  single  1.416  0.020  1.416
 6OU  O30  C20  single  1.431  0.020  1.431
 6OU  P23  O25  single  1.521  0.020  1.521
 6OU  C03  C04  single  1.523  0.020  1.523
 6OU  C04  C05  single  1.524  0.020  1.524
 6OU  C19  C20  single  1.515  0.020  1.515
 6OU  C19  O18  single  1.420  0.020  1.420
 6OU  C21  C20  single  1.518  0.020  1.518
 6OU  C15  C14  single  1.520  0.020  1.520
 6OU  C15  C16  single  1.504  0.020  1.504
 6OU  O18  C16  single  1.326  0.020  1.326
 6OU  C14  C13  single  1.524  0.020  1.524
 6OU  C05  C06  single  1.523  0.020  1.523
 6OU  C16  O17  double  1.206  0.020  1.206
 6OU  C06  C07  single  1.523  0.020  1.523
 6OU  C11  C10  single  1.523  0.020  1.523
 6OU  C11  C12  single  1.523  0.020  1.523
 6OU  C13  C12  single  1.523  0.020  1.523
 6OU  C10  C09  single  1.524  0.020  1.524
 6OU  C07  C08  single  1.523  0.020  1.523
 6OU  C09  C08  single  1.523  0.020  1.523
 6OU  C01  H1   single  0.970  0.020  1.090
 6OU  C01  H2   single  0.970  0.020  1.090
 6OU  C01  H3   single  0.970  0.020  1.090
 6OU  C02  H4   single  0.970  0.020  1.090
 6OU  C02  H5   single  0.970  0.020  1.090
 6OU  C03  H6   single  0.970  0.020  1.090
 6OU  C03  H7   single  0.970  0.020  1.090
 6OU  C04  H8   single  0.970  0.020  1.090
 6OU  C04  H9   single  0.970  0.020  1.090
 6OU  C05  H10  single  0.970  0.020  1.090
 6OU  C05  H11  single  0.970  0.020  1.090
 6OU  C06  H12  single  0.970  0.020  1.090
 6OU  C06  H13  single  0.970  0.020  1.090
 6OU  C07  H14  single  0.970  0.020  1.090
 6OU  C07  H15  single  0.970  0.020  1.090
 6OU  C08  H16  single  0.970  0.020  1.090
 6OU  C08  H17  single  0.970  0.020  1.090
 6OU  C09  H18  single  0.970  0.020  1.090
 6OU  C09  H19  single  0.970  0.020  1.090
 6OU  C10  H20  single  0.970  0.020  1.090
 6OU  C10  H21  single  0.970  0.020  1.090
 6OU  C11  H22  single  0.970  0.020  1.090
 6OU  C11  H23  single  0.970  0.020  1.090
 6OU  C12  H24  single  0.970  0.020  1.090
 6OU  C12  H25  single  0.970  0.020  1.090
 6OU  C13  H26  single  0.970  0.020  1.090
 6OU  C13  H27  single  0.970  0.020  1.090
 6OU  C14  H28  single  0.970  0.020  1.090
 6OU  C14  H29  single  0.970  0.020  1.090
 6OU  C15  H30  single  0.970  0.020  1.090
 6OU  C15  H31  single  0.970  0.020  1.090
 6OU  C19  H32  single  0.970  0.020  1.090
 6OU  C19  H33  single  0.970  0.020  1.090
 6OU  C20  H34  single  0.970  0.020  1.090
 6OU  C21  H35  single  0.970  0.020  1.090
 6OU  C21  H36  single  0.970  0.020  1.090
 6OU  O25  H37  single  0.850  0.020  0.980
 6OU  C27  H38  single  0.970  0.020  1.090
 6OU  C27  H39  single  0.970  0.020  1.090
 6OU  C28  H40  single  0.970  0.020  1.090
 6OU  C28  H41  single  0.970  0.020  1.090
 6OU  N29  H42  single  0.890  0.020  1.040
 6OU  N29  H43  single  0.890  0.020  1.040
 6OU  C33  H45  single  0.970  0.020  1.090
 6OU  C33  H46  single  0.970  0.020  1.090
 6OU  C34  H47  single  0.970  0.020  1.090
 6OU  C34  H48  single  0.970  0.020  1.090
 6OU  C35  H49  single  0.970  0.020  1.090
 6OU  C35  H50  single  0.970  0.020  1.090
 6OU  C36  H51  single  0.970  0.020  1.090
 6OU  C36  H52  single  0.970  0.020  1.090
 6OU  C37  H53  single  0.970  0.020  1.090
 6OU  C37  H54  single  0.970  0.020  1.090
 6OU  C38  H55  single  0.970  0.020  1.090
 6OU  C38  H56  single  0.970  0.020  1.090
 6OU  C39  H57  single  0.970  0.020  1.090
 6OU  C39  H58  single  0.970  0.020  1.090
 6OU  C40  H59  single  0.930  0.020  1.080
 6OU  C41  H60  single  0.930  0.020  1.080
 6OU  C42  H61  single  0.970  0.020  1.090
 6OU  C42  H62  single  0.970  0.020  1.090
 6OU  C43  H63  single  0.970  0.020  1.090
 6OU  C43  H64  single  0.970  0.020  1.090
 6OU  C44  H65  single  0.970  0.020  1.090
 6OU  C44  H66  single  0.970  0.020  1.090
 6OU  C45  H67  single  0.970  0.020  1.090
 6OU  C45  H68  single  0.970  0.020  1.090
 6OU  C46  H69  single  0.970  0.020  1.090
 6OU  C46  H70  single  0.970  0.020  1.090
 6OU  C47  H71  single  0.970  0.020  1.090
 6OU  C47  H72  single  0.970  0.020  1.090
 6OU  C48  H73  single  0.970  0.020  1.090
 6OU  C48  H74  single  0.970  0.020  1.090
 6OU  C49  H75  single  0.970  0.020  1.090
 6OU  C49  H76  single  0.970  0.020  1.090
 6OU  C49  H77  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
 6OU  H3   C01  H2   107.42  3.000
 6OU  H3   C01  H1   107.61  3.000
 6OU  H2   C01  H1   107.61  3.000
 6OU  H3   C01  C02  111.23  3.000
 6OU  H2   C01  C02  111.07  3.000
 6OU  H1   C01  C02  111.70  3.000
 6OU  H5   C02  H4   106.03  3.000
 6OU  H5   C02  C03  109.25  3.000
 6OU  H4   C02  C03  109.33  3.000
 6OU  H5   C02  C01  109.68  3.000
 6OU  H4   C02  C01  109.52  3.000
 6OU  C03  C02  C01  112.80  3.000
 6OU  H7   C03  H6   105.93  3.000
 6OU  H7   C03  C04  109.34  3.000
 6OU  H6   C03  C04  109.36  3.000
 6OU  H7   C03  C02  109.24  3.000
 6OU  H6   C03  C02  109.20  3.000
 6OU  C04  C03  C02  113.49  3.000
 6OU  H9   C04  H8   106.00  3.000
 6OU  H9   C04  C05  109.32  3.000
 6OU  H8   C04  C05  109.38  3.000
 6OU  H9   C04  C03  109.42  3.000
 6OU  H8   C04  C03  109.36  3.000
 6OU  C05  C04  C03  113.12  3.000
 6OU  H11  C05  H10  105.94  3.000
 6OU  H11  C05  C06  109.31  3.000
 6OU  H10  C05  C06  109.28  3.000
 6OU  H11  C05  C04  109.25  3.000
 6OU  H10  C05  C04  109.26  3.000
 6OU  C06  C05  C04  113.53  3.000
 6OU  H13  C06  H12  106.01  3.000
 6OU  H13  C06  C07  109.35  3.000
 6OU  H12  C06  C07  109.41  3.000
 6OU  H13  C06  C05  109.42  3.000
 6OU  H12  C06  C05  109.39  3.000
 6OU  C07  C06  C05  113.02  3.000
 6OU  H15  C07  H14  105.93  3.000
 6OU  H15  C07  C08  109.29  3.000
 6OU  H14  C07  C08  109.24  3.000
 6OU  H15  C07  C06  109.23  3.000
 6OU  H14  C07  C06  109.24  3.000
 6OU  C08  C07  C06  113.63  3.000
 6OU  H17  C08  H16  106.03  3.000
 6OU  H17  C08  C09  109.37  3.000
 6OU  H16  C08  C09  109.46  3.000
 6OU  H17  C08  C07  109.44  3.000
 6OU  H16  C08  C07  109.42  3.000
 6OU  C09  C08  C07  112.89  3.000
 6OU  H19  C09  H18  105.91  3.000
 6OU  H19  C09  C10  109.25  3.000
 6OU  H18  C09  C10  109.19  3.000
 6OU  H19  C09  C08  109.22  3.000
 6OU  H18  C09  C08  109.21  3.000
 6OU  C10  C09  C08  113.76  3.000
 6OU  H21  C10  H20  106.07  3.000
 6OU  H21  C10  C11  109.40  3.000
 6OU  H20  C10  C11  109.54  3.000
 6OU  H21  C10  C09  109.48  3.000
 6OU  H20  C10  C09  109.45  3.000
 6OU  C11  C10  C09  112.68  3.000
 6OU  H23  C11  H22  105.91  3.000
 6OU  H23  C11  C12  109.18  3.000
 6OU  H22  C11  C12  109.14  3.000
 6OU  H23  C11  C10  109.21  3.000
 6OU  H22  C11  C10  109.20  3.000
 6OU  C12  C11  C10  113.90  3.000
 6OU  H25  C12  H24  106.12  3.000
 6OU  H25  C12  C13  109.38  3.000
 6OU  H24  C12  C13  109.70  3.000
 6OU  H25  C12  C11  109.66  3.000
 6OU  H24  C12  C11  109.48  3.000
 6OU  C13  C12  C11  112.32  3.000
 6OU  H27  C13  H26  105.37  3.000
 6OU  H27  C13  C14  109.80  3.000
 6OU  H26  C13  C14  109.12  3.000
 6OU  H27  C13  C12  109.03  3.000
 6OU  H26  C13  C12  109.29  3.000
 6OU  C14  C13  C12  113.90  3.000
 6OU  H29  C14  H28  105.71  3.000
 6OU  H29  C14  C15  109.89  3.000
 6OU  H28  C14  C15  110.25  3.000
 6OU  H29  C14  C13  109.41  3.000
 6OU  H28  C14  C13  110.06  3.000
 6OU  C15  C14  C13  111.37  3.000
 6OU  H31  C15  H30  105.14  3.000
 6OU  H31  C15  C16  107.67  3.000
 6OU  H30  C15  C16  108.05  3.000
 6OU  H31  C15  C14  111.20  3.000
 6OU  H30  C15  C14  109.97  3.000
 6OU  C16  C15  C14  114.35  3.000
 6OU  O18  C16  O17  123.79  3.000
 6OU  O17  C16  C15  125.54  3.000
 6OU  O18  C16  C15  110.65  3.000
 6OU  C19  O18  C16  118.94  3.000
 6OU  H33  C19  H32  107.92  3.000
 6OU  H33  C19  C20  110.03  3.000
 6OU  H32  C19  C20  108.81  3.000
 6OU  H33  C19  O18  109.74  3.000
 6OU  H32  C19  O18  111.49  3.000
 6OU  C20  C19  O18  108.83  3.000
 6OU  H34  C20  O30  110.48  3.000
 6OU  H34  C20  C21  106.59  3.000
 6OU  O30  C20  C21  111.25  3.000
 6OU  H34  C20  C19  106.81  3.000
 6OU  C21  C20  C19  114.69  3.000
 6OU  O30  C20  C19  106.94  3.000
 6OU  H36  C21  H35  106.47  3.000
 6OU  H36  C21  O22  108.78  3.000
 6OU  H35  C21  O22  112.64  3.000
 6OU  H36  C21  C20  109.57  3.000
 6OU  H35  C21  C20  107.31  3.000
 6OU  O22  C21  C20  111.90  3.000
 6OU  P23  O22  C21  118.76  3.000
 6OU  O26  P23  O25  108.04  3.000
 6OU  O25  P23  O24  117.88  3.000
 6OU  O26  P23  O24  111.90  3.000
 6OU  O25  P23  O22  110.53  3.000
 6OU  O24  P23  O22  111.61  3.000
 6OU  O26  P23  O22   94.34  3.000
 6OU  H37  O25  P23  112.34  3.000
 6OU  C27  O26  P23  119.32  3.000
 6OU  H39  C27  H38  106.75  3.000
 6OU  H39  C27  C28  107.08  3.000
 6OU  H38  C27  C28  110.56  3.000
 6OU  H39  C27  O26  107.07  3.000
 6OU  H38  C27  O26  111.91  3.000
 6OU  C28  C27  O26  113.09  3.000
 6OU  H41  C28  H40  108.15  3.000
 6OU  H41  C28  N29  107.88  3.000
 6OU  H40  C28  N29  107.98  3.000
 6OU  H41  C28  C27  110.39  3.000
 6OU  H40  C28  C27  109.67  3.000
 6OU  N29  C28  C27  112.64  3.000
 6OU  H43  N29  H42  106.13  3.000
 6OU  H43  N29  C28  111.60  3.000
 6OU  H42  N29  C28  111.18  3.000
 6OU  C31  O30  C20  119.60  3.000
 6OU  C33  C31  O32  125.56  3.000
 6OU  O32  C31  O30  123.62  3.000
 6OU  C33  C31  O30  110.82  3.000
 6OU  H46  C33  H45  105.37  3.000
 6OU  H46  C33  C34  110.41  3.000
 6OU  H45  C33  C34  110.56  3.000
 6OU  H46  C33  C31  107.88  3.000
 6OU  H45  C33  C31  108.01  3.000
 6OU  C34  C33  C31  114.19  3.000
 6OU  H48  C34  H47  106.52  3.000
 6OU  H48  C34  C35  109.48  3.000
 6OU  H47  C34  C35  109.35  3.000
 6OU  H48  C34  C33  110.01  3.000
 6OU  H47  C34  C33  109.89  3.000
 6OU  C35  C34  C33  111.46  3.000
 6OU  H50  C35  H49  106.06  3.000
 6OU  H50  C35  C36  109.38  3.000
 6OU  H49  C35  C36  109.32  3.000
 6OU  H50  C35  C34  109.33  3.000
 6OU  H49  C35  C34  109.37  3.000
 6OU  C36  C35  C34  113.13  3.000
 6OU  H52  C36  H51  106.12  3.000
 6OU  H52  C36  C37  109.44  3.000
 6OU  H51  C36  C37  109.27  3.000
 6OU  H52  C36  C35  109.40  3.000
 6OU  H51  C36  C35  109.44  3.000
 6OU  C37  C36  C35  112.95  3.000
 6OU  H54  C37  H53  106.06  3.000
 6OU  H54  C37  C38  109.39  3.000
 6OU  H53  C37  C38  109.30  3.000
 6OU  H54  C37  C36  109.31  3.000
 6OU  H53  C37  C36  109.30  3.000
 6OU  C38  C37  C36  113.23  3.000
 6OU  H56  C38  H55  106.19  3.000
 6OU  H56  C38  C39  109.28  3.000
 6OU  H55  C38  C39  109.25  3.000
 6OU  H56  C38  C37  109.55  3.000
 6OU  H55  C38  C37  109.52  3.000
 6OU  C39  C38  C37  112.84  3.000
 6OU  H58  C39  H57  106.23  3.000
 6OU  H58  C39  C40  109.04  3.000
 6OU  H57  C39  C40  111.23  3.000
 6OU  H58  C39  C38  108.50  3.000
 6OU  H57  C39  C38  109.46  3.000
 6OU  C40  C39  C38  112.17  3.000
 6OU  H59  C40  C41  117.54  3.000
 6OU  H59  C40  C39  114.81  3.000
 6OU  C41  C40  C39  127.64  3.000
 6OU  H60  C41  C42  114.97  3.000
 6OU  H60  C41  C40  117.50  3.000
 6OU  C42  C41  C40  127.51  3.000
 6OU  H62  C42  H61  106.19  3.000
 6OU  H62  C42  C43  109.47  3.000
 6OU  H61  C42  C43  108.57  3.000
 6OU  H62  C42  C41  111.09  3.000
 6OU  H61  C42  C41  109.15  3.000
 6OU  C43  C42  C41  112.17  3.000
 6OU  H64  C43  H63  106.10  3.000
 6OU  H64  C43  C44  109.55  3.000
 6OU  H63  C43  C44  109.46  3.000
 6OU  H64  C43  C42  109.34  3.000
 6OU  H63  C43  C42  109.20  3.000
 6OU  C44  C43  C42  112.95  3.000
 6OU  H66  C44  H65  105.97  3.000
 6OU  H66  C44  C45  109.41  3.000
 6OU  H65  C44  C45  109.35  3.000
 6OU  H66  C44  C43  109.18  3.000
 6OU  H65  C44  C43  109.46  3.000
 6OU  C45  C44  C43  113.21  3.000
 6OU  H68  C45  H67  105.95  3.000
 6OU  H68  C45  C46  109.35  3.000
 6OU  H67  C45  C46  109.28  3.000
 6OU  H68  C45  C44  109.28  3.000
 6OU  H67  C45  C44  109.39  3.000
 6OU  C46  C45  C44  113.32  3.000
 6OU  H70  C46  H69  105.96  3.000
 6OU  H70  C46  C47  109.35  3.000
 6OU  H69  C46  C47  109.33  3.000
 6OU  H70  C46  C45  109.25  3.000
 6OU  H69  C46  C45  109.39  3.000
 6OU  C47  C46  C45  113.31  3.000
 6OU  H72  C47  H71  105.92  3.000
 6OU  H72  C47  C48  109.24  3.000
 6OU  H71  C47  C48  109.28  3.000
 6OU  H72  C47  C46  109.34  3.000
 6OU  H71  C47  C46  109.38  3.000
 6OU  C48  C47  C46  113.41  3.000
 6OU  H74  C48  H73  105.97  3.000
 6OU  H74  C48  C49  109.51  3.000
 6OU  H73  C48  C49  109.61  3.000
 6OU  H74  C48  C47  109.28  3.000
 6OU  H73  C48  C47  109.28  3.000
 6OU  C49  C48  C47  112.95  3.000
 6OU  H77  C49  H76  107.44  3.000
 6OU  H77  C49  H75  107.62  3.000
 6OU  H76  C49  H75  107.59  3.000
 6OU  H77  C49  C48  111.23  3.000
 6OU  H76  C49  C48  111.12  3.000
 6OU  H75  C49  C48  111.63  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
 6OU  Var_01  C42  C41  C40  C39     2.20   0.0  2
 6OU  Var_02  C04  C03  C02  C01   179.67  30.0  3
 6OU  Var_03  C05  C04  C03  C02   179.68  30.0  3
 6OU  Var_04  C06  C05  C04  C03   179.84  30.0  3
 6OU  Var_05  C07  C06  C05  C04   179.76  30.0  3
 6OU  Var_06  C08  C07  C06  C05   179.96  30.0  3
 6OU  Var_07  C09  C08  C07  C06   179.69  30.0  3
 6OU  Var_08  C10  C09  C08  C07   179.96  30.0  2
 6OU  Var_09  C11  C10  C09  C08   179.38  30.0  1
 6OU  Var_10  C12  C11  C10  C09   179.75  30.0  1
 6OU  Var_11  C13  C12  C11  C10   178.70  30.0  3
 6OU  Var_12  C14  C13  C12  C11   179.27  30.0  1
 6OU  Var_13  C15  C14  C13  C12   179.79  30.0  2
 6OU  Var_14  C16  C15  C14  C13   179.27  30.0  1
 6OU  Var_15  O18  C16  C15  C14  -177.93  30.0  3
 6OU  Var_16  C20  C19  O18  C16  -159.43  30.0  1
 6OU  Var_17  C33  C31  O30  C20  -178.85  30.0  1
 6OU  Var_18  O26  P23  O22  C21   170.48  30.0  3
 6OU  Var_19  C28  C27  O26  P23   -87.66  30.0  1
 6OU  Var_20  N29  C28  C27  O26    74.05  30.0  3
 6OU  Var_21  C34  C33  C31  O30   179.10  30.0  2
 6OU  Var_22  C35  C34  C33  C31  -178.61  30.0  3
 6OU  Var_23  C36  C35  C34  C33  -179.80  30.0  2
 6OU  Var_24  C37  C36  C35  C34  -179.17  30.0  3
 6OU  Var_25  C38  C37  C36  C35  -179.06  30.0  3
 6OU  Var_26  C39  C38  C37  C36  -178.78  30.0  2
 6OU  Var_27  C40  C39  C38  C37   178.21  30.0  1
 6OU  Var_28  C41  C40  C39  C38   118.65  30.0  1
 6OU  Var_29  C43  C42  C41  C40   115.85  30.0  3
 6OU  Var_30  C44  C43  C42  C41  -179.86  30.0  3
 6OU  Var_31  C45  C44  C43  C42  -178.54  30.0  1
 6OU  Var_32  C46  C45  C44  C43  -178.43  30.0  2
 6OU  Var_33  C47  C46  C45  C44  -179.28  30.0  3
 6OU  Var_34  C48  C47  C46  C45  -179.49  30.0  1
 6OU  Var_35  C49  C48  C47  C46  -179.72  30.0  1
 6OU  Var_36  H1   C01  C02  C03   179.51  30.0  3
 6OU  Var_37  H35  C21  O22  P23     3.88  30.0  3
 6OU  Var_38  H42  N29  C28  C27    73.43  30.0  3
 6OU  Var_39  H75  C49  C48  C47  -179.47  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
 6OU  chir_01  C20  O30  C19  C21  positiv
 6OU  chir_02  P23  O24  O22  O25  both

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
 6OU  plan-1  C39  0.020
 6OU  plan-1  C40  0.020
 6OU  plan-1  C41  0.020
 6OU  plan-1  C42  0.020
 6OU  plan-1  H59  0.020
 6OU  plan-1  H60  0.020
 6OU  plan-2  O30  0.020
 6OU  plan-2  C31  0.020
 6OU  plan-2  O32  0.020
 6OU  plan-2  C33  0.020
 6OU  plan-3  C15  0.020
 6OU  plan-3  C16  0.020
 6OU  plan-3  O17  0.020
 6OU  plan-3  O18  0.020

