# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 02:02:29 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: N-{(1E,4R,5R,7E,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododeca-1,7-dien-1-yl}-N-methylformamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H](C/C=C/N(C)C=O)[C@@H](C)C(=O)\C=C\[C@H](C)[C@H](OC)[C@H](C)[C@H]1O[C@H](OC[C@@H]1C)c2ccc(OC)cc2
#
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
 1PO  1PO  N-{(1E,4R,5R,7E,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododeca-1,7-dien-1-yl}-N-methylformamide  ligand  83  38  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1PO
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
 1PO  O01  O  O     0  -0.466  -10.3181  -2.6842  -0.6098
 1PO  C02  C  C1    0   0.258   -9.1109  -2.5954  -0.7047
 1PO  N03  N  NT    0  -0.452   -8.2985  -1.9428   0.1619
 1PO  C04  C  CH3   0  -0.546   -8.8311  -1.2630   1.3224
 1PO  C05  C  C1    0   0.005   -6.9266  -1.9170  -0.0811
 1PO  C06  C  C1    0  -0.298   -6.0106  -1.3168   0.6769
 1PO  C07  C  CH2   0  -0.525   -4.5546  -1.3344   0.3321
 1PO  C08  C  CH1   0   0.120   -4.0143   0.0381  -0.0882
 1PO  O09  O  O2    0  -0.503   -4.3576   1.0189   0.8738
 1PO  C10  C  CH3   0  -0.406   -5.3804   1.9029   0.4837
 1PO  C11  C  CH1   0  -0.413   -2.4928   0.0333  -0.1985
 1PO  C12  C  CH3   0  -0.675   -1.9532  -1.0059  -1.1884
 1PO  C13  C  C     0   0.406   -1.9528   1.3861  -0.6257
 1PO  O14  O  O     0  -0.415   -2.5794   2.1357  -1.3482
 1PO  C15  C  C1    0  -0.356   -0.5833   1.6846  -0.1670
 1PO  C16  C  C1    0  -0.096    0.0791   2.7938  -0.4994
 1PO  C17  C  CH1   0  -0.368    1.4823   3.0685  -0.0712
 1PO  C18  C  CH3   0  -0.666    1.5860   4.4573   0.5598
 1PO  C19  C  CH1   0   0.117    2.4375   2.9235  -1.2762
 1PO  O20  O  O2    0  -0.473    2.1999   1.7103  -1.9513
 1PO  C21  C  CH3   0  -0.402    1.5153   1.8328  -3.1700
 1PO  C22  C  CH1   0  -0.292    3.9316   3.0409  -0.9074
 1PO  C23  C  CH3   0  -0.670    4.7938   2.7820  -2.1408
 1PO  C24  C  CH1   0   0.069    4.3332   2.1925   0.2976
 1PO  C25  C  CH1   0  -0.296    5.8173   2.2265   0.6727
 1PO  C26  C  CH3   0  -0.679    6.2732   3.6055   1.1264
 1PO  C27  C  CH2   0  -0.167    6.0383   1.2092   1.7928
 1PO  O28  O  O2    0  -0.494    5.5046  -0.0626   1.4680
 1PO  C29  C  CH1   0   0.348    4.1465   0.0410   1.1622
 1PO  O30  O  O2    0  -0.488    3.9511   0.8510   0.0519
 1PO  C31  C  CR6   0  -0.077    3.5691  -1.3191   0.8800
 1PO  C32  C  CR16  0  -0.292    2.4673  -1.4523   0.0333
 1PO  C33  C  CR16  0  -0.331    1.8830  -2.6863  -0.1810
 1PO  C34  C  CR6   0   0.377    2.3879  -3.8274   0.4460
 1PO  C35  C  CR16  0  -0.371    3.4871  -3.7048   1.2911
 1PO  C36  C  CR16  0  -0.279    4.0623  -2.4564   1.5021
 1PO  O37  O  O2    0  -0.470    1.7566  -4.9866   0.1799
 1PO  C38  C  CH3   0  -0.437    2.2525  -6.1726   0.7675
 1PO  H1   H  H     0   0.204   -8.5507  -3.0526  -1.5330
 1PO  H2   H  HCH3  0   0.254   -8.3722  -1.6486   2.2326
 1PO  H3   H  HCH3  0   0.253   -8.6336  -0.1920   1.2626
 1PO  H4   H  HCH3  0   0.272   -9.9031  -1.4192   1.3757
 1PO  H5   H  H     0   0.277   -6.6305  -2.4436  -0.9820
 1PO  H6   H  H     0   0.260   -6.2985  -0.7945   1.5818
 1PO  H7   H  HCH2  0   0.237   -3.9775  -1.6903   1.1932
 1PO  H8   H  HCH2  0   0.248   -4.3811  -2.0460  -0.4785
 1PO  H9   H  HCH1  0   0.214   -4.4473   0.2948  -1.0638
 1PO  H10  H  HCH3  0   0.227   -5.5092   2.6316   1.2844
 1PO  H11  H  HCH3  0   0.211   -5.1262   2.4406  -0.4346
 1PO  H12  H  HCH3  0   0.203   -6.3381   1.3955   0.3280
 1PO  H13  H  HCH1  0   0.258   -2.0798  -0.1994   0.7901
 1PO  H14  H  HCH3  0   0.239   -2.3821  -0.8635  -2.1815
 1PO  H15  H  HCH3  0   0.244   -0.8683  -0.9321  -1.2841
 1PO  H16  H  HCH3  0   0.253   -2.1770  -2.0198  -0.8603
 1PO  H17  H  H     0   0.246   -0.0993   0.9389   0.4558
 1PO  H18  H  H     0   0.264   -0.4091   3.5400  -1.1228
 1PO  H19  H  HCH1  0   0.257    1.7428   2.3145   0.6768
 1PO  H20  H  HCH3  0   0.237    2.5757   4.6347   0.9809
 1PO  H21  H  HCH3  0   0.229    1.3902   5.2408  -0.1751
 1PO  H22  H  HCH3  0   0.245    0.8649   4.5708   1.3690
 1PO  H23  H  HCH1  0   0.214    2.2351   3.7652  -1.9571
 1PO  H24  H  HCH3  0   0.203    0.4981   2.2235  -3.0532
 1PO  H25  H  HCH3  0   0.203    2.0463   2.4792  -3.8790
 1PO  H26  H  HCH3  0   0.227    1.4405   0.8369  -3.6071
 1PO  H27  H  HCH1  0   0.249    4.0889   4.0832  -0.6120
 1PO  H28  H  HCH3  0   0.233    4.8115   1.7281  -2.4127
 1PO  H29  H  HCH3  0   0.231    4.4146   3.3406  -2.9989
 1PO  H30  H  HCH3  0   0.231    5.8226   3.1057  -1.9823
 1PO  H31  H  HCH1  0   0.210    3.7762   2.5583   1.1785
 1PO  H32  H  HCH1  0   0.245    6.4117   1.9120  -0.1912
 1PO  H33  H  HCH3  0   0.226    5.6615   3.9689   1.9555
 1PO  H34  H  HCH3  0   0.241    7.3091   3.5805   1.4679
 1PO  H35  H  HCH3  0   0.241    6.2144   4.3403   0.3239
 1PO  H36  H  HCH2  0   0.247    7.1033   1.0702   1.9839
 1PO  H37  H  HCH2  0   0.203    5.5790   1.5801   2.7220
 1PO  H38  H  HCH1  0   0.193    3.6237   0.4908   2.0299
 1PO  H39  H  HCR6  0   0.274    2.0650  -0.5848  -0.4750
 1PO  H40  H  HCR6  0   0.256    1.0296  -2.7777  -0.8422
 1PO  H41  H  HCR6  0   0.278    3.9109  -4.5624   1.7957
 1PO  H42  H  HCR6  0   0.253    4.9113  -2.3891   2.1696
 1PO  H43  H  HCH3  0   0.228    3.2815  -6.3788   0.4621
 1PO  H44  H  HCH3  0   0.228    2.2101  -6.1377   1.8592
 1PO  H45  H  HCH3  0   0.259    1.6149  -6.9812   0.4187

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
 1PO  O28  C27  single    1.417  0.020  1.417
 1PO  O28  C29  single    1.396  0.020  1.396
 1PO  C27  C25  single    1.529  0.020  1.529
 1PO  C33  C32  aromatic  1.382  0.020  1.382
 1PO  C33  C34  aromatic  1.396  0.020  1.396
 1PO  C23  C22  single    1.527  0.020  1.527
 1PO  C25  C26  single    1.522  0.020  1.522
 1PO  C25  C24  single    1.531  0.020  1.531
 1PO  C32  C31  aromatic  1.396  0.020  1.396
 1PO  O37  C34  single    1.346  0.020  1.346
 1PO  O37  C38  single    1.413  0.020  1.413
 1PO  C34  C35  aromatic  1.392  0.020  1.392
 1PO  C31  C29  single    1.504  0.020  1.504
 1PO  C31  C36  aromatic  1.387  0.020  1.387
 1PO  C29  O30  single    1.388  0.020  1.388
 1PO  C35  C36  aromatic  1.391  0.020  1.391
 1PO  O01  C02  double    1.214  0.020  1.214
 1PO  O30  C24  single    1.416  0.020  1.416
 1PO  C24  C22  single    1.527  0.020  1.527
 1PO  C22  C19  single    1.543  0.020  1.543
 1PO  C02  N03  single    1.355  0.020  1.355
 1PO  C19  C17  single    1.545  0.020  1.545
 1PO  C19  O20  single    1.409  0.020  1.409
 1PO  C12  C11  single    1.533  0.020  1.533
 1PO  C17  C16  single    1.493  0.020  1.493
 1PO  C17  C18  single    1.529  0.020  1.529
 1PO  N03  C04  single    1.447  0.020  1.447
 1PO  N03  C05  single    1.393  0.020  1.393
 1PO  C15  C16  double    1.334  0.020  1.334
 1PO  C15  C13  single    1.475  0.020  1.475
 1PO  C05  C06  double    1.332  0.020  1.332
 1PO  C13  C11  single    1.518  0.020  1.518
 1PO  C13  O14  double    1.215  0.020  1.215
 1PO  C11  C08  single    1.525  0.020  1.525
 1PO  O20  C21  single    1.403  0.020  1.403
 1PO  C06  C07  single    1.496  0.020  1.496
 1PO  C07  C08  single    1.534  0.020  1.534
 1PO  C08  O09  single    1.416  0.020  1.416
 1PO  O09  C10  single    1.407  0.020  1.407
 1PO  C02  H1   single    0.930  0.020  1.080
 1PO  C04  H2   single    0.970  0.020  1.090
 1PO  C04  H3   single    0.970  0.020  1.090
 1PO  C04  H4   single    0.970  0.020  1.090
 1PO  C05  H5   single    0.930  0.020  1.080
 1PO  C06  H6   single    0.930  0.020  1.080
 1PO  C07  H7   single    0.970  0.020  1.090
 1PO  C07  H8   single    0.970  0.020  1.090
 1PO  C08  H9   single    0.970  0.020  1.090
 1PO  C10  H10  single    0.970  0.020  1.090
 1PO  C10  H11  single    0.970  0.020  1.090
 1PO  C10  H12  single    0.970  0.020  1.090
 1PO  C11  H13  single    0.970  0.020  1.090
 1PO  C12  H14  single    0.970  0.020  1.090
 1PO  C12  H15  single    0.970  0.020  1.090
 1PO  C12  H16  single    0.970  0.020  1.090
 1PO  C15  H17  single    0.930  0.020  1.080
 1PO  C16  H18  single    0.930  0.020  1.080
 1PO  C17  H19  single    0.970  0.020  1.090
 1PO  C18  H20  single    0.970  0.020  1.090
 1PO  C18  H21  single    0.970  0.020  1.090
 1PO  C18  H22  single    0.970  0.020  1.090
 1PO  C19  H23  single    0.970  0.020  1.090
 1PO  C21  H24  single    0.970  0.020  1.090
 1PO  C21  H25  single    0.970  0.020  1.090
 1PO  C21  H26  single    0.970  0.020  1.090
 1PO  C22  H27  single    0.970  0.020  1.090
 1PO  C23  H28  single    0.970  0.020  1.090
 1PO  C23  H29  single    0.970  0.020  1.090
 1PO  C23  H30  single    0.970  0.020  1.090
 1PO  C24  H31  single    0.970  0.020  1.090
 1PO  C25  H32  single    0.970  0.020  1.090
 1PO  C26  H33  single    0.970  0.020  1.090
 1PO  C26  H34  single    0.970  0.020  1.090
 1PO  C26  H35  single    0.970  0.020  1.090
 1PO  C27  H36  single    0.970  0.020  1.090
 1PO  C27  H37  single    0.970  0.020  1.090
 1PO  C29  H38  single    0.970  0.020  1.090
 1PO  C32  H39  single    0.930  0.020  1.080
 1PO  C33  H40  single    0.930  0.020  1.080
 1PO  C35  H41  single    0.930  0.020  1.080
 1PO  C36  H42  single    0.930  0.020  1.080
 1PO  C38  H43  single    0.970  0.020  1.090
 1PO  C38  H44  single    0.970  0.020  1.090
 1PO  C38  H45  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
 1PO  H1   C02  N03  112.11  3.000
 1PO  H1   C02  O01  122.35  3.000
 1PO  N03  C02  O01  125.54  3.000
 1PO  C05  N03  C04  119.58  3.000
 1PO  C05  N03  C02  119.18  3.000
 1PO  C04  N03  C02  121.23  3.000
 1PO  H4   C04  H3   108.84  3.000
 1PO  H4   C04  H2   108.91  3.000
 1PO  H3   C04  H2   108.48  3.000
 1PO  H4   C04  N03  109.61  3.000
 1PO  H3   C04  N03  110.54  3.000
 1PO  H2   C04  N03  110.41  3.000
 1PO  H5   C05  C06  120.25  3.000
 1PO  H5   C05  N03  113.86  3.000
 1PO  C06  C05  N03  125.89  3.000
 1PO  H6   C06  C07  117.16  3.000
 1PO  H6   C06  C05  120.64  3.000
 1PO  C07  C06  C05  122.19  3.000
 1PO  H8   C07  H7   106.72  3.000
 1PO  H8   C07  C08  108.89  3.000
 1PO  H7   C07  C08  108.69  3.000
 1PO  H8   C07  C06  109.46  3.000
 1PO  H7   C07  C06  109.58  3.000
 1PO  C08  C07  C06  113.29  3.000
 1PO  H9   C08  C11  109.26  3.000
 1PO  H9   C08  O09  110.25  3.000
 1PO  C11  C08  O09  107.05  3.000
 1PO  H9   C08  C07  108.29  3.000
 1PO  O09  C08  C07  110.38  3.000
 1PO  C11  C08  C07  111.61  3.000
 1PO  C10  O09  C08  115.03  3.000
 1PO  H12  C10  H11  108.16  3.000
 1PO  H12  C10  H10  108.11  3.000
 1PO  H11  C10  H10  108.38  3.000
 1PO  H12  C10  O09  112.59  3.000
 1PO  H11  C10  O09  111.88  3.000
 1PO  H10  C10  O09  107.59  3.000
 1PO  H13  C11  C13  107.99  3.000
 1PO  H13  C11  C12  107.80  3.000
 1PO  C13  C11  C12  107.28  3.000
 1PO  H13  C11  C08  108.13  3.000
 1PO  C13  C11  C08  111.86  3.000
 1PO  C12  C11  C08  113.57  3.000
 1PO  H16  C12  H15  107.08  3.000
 1PO  H16  C12  H14  108.36  3.000
 1PO  H15  C12  H14  107.59  3.000
 1PO  H16  C12  C11  111.35  3.000
 1PO  H15  C12  C11  111.13  3.000
 1PO  H14  C12  C11  111.15  3.000
 1PO  C15  C13  O14  122.61  3.000
 1PO  O14  C13  C11  122.25  3.000
 1PO  C15  C13  C11  115.04  3.000
 1PO  H17  C15  C16  119.52  3.000
 1PO  H17  C15  C13  116.97  3.000
 1PO  C16  C15  C13  123.50  3.000
 1PO  H18  C16  C17  117.39  3.000
 1PO  H18  C16  C15  119.36  3.000
 1PO  C17  C16  C15  123.25  3.000
 1PO  H19  C17  C19  108.76  3.000
 1PO  H19  C17  C18  109.14  3.000
 1PO  C19  C17  C18  111.42  3.000
 1PO  H19  C17  C16  107.05  3.000
 1PO  C18  C17  C16  110.45  3.000
 1PO  C19  C17  C16  109.89  3.000
 1PO  H22  C18  H21  107.84  3.000
 1PO  H22  C18  H20  107.27  3.000
 1PO  H21  C18  H20  107.82  3.000
 1PO  H22  C18  C17  110.87  3.000
 1PO  H21  C18  C17  111.22  3.000
 1PO  H20  C18  C17  111.64  3.000
 1PO  H23  C19  C22  105.51  3.000
 1PO  H23  C19  O20  109.32  3.000
 1PO  C22  C19  O20  110.08  3.000
 1PO  H23  C19  C17  107.27  3.000
 1PO  O20  C19  C17  110.52  3.000
 1PO  C22  C19  C17  113.90  3.000
 1PO  C21  O20  C19  115.05  3.000
 1PO  H26  C21  H25  108.21  3.000
 1PO  H26  C21  H24  107.74  3.000
 1PO  H25  C21  H24  107.96  3.000
 1PO  H26  C21  O20  107.57  3.000
 1PO  H25  C21  O20  112.13  3.000
 1PO  H24  C21  O20  113.04  3.000
 1PO  H27  C22  C24  106.15  3.000
 1PO  H27  C22  C23  107.35  3.000
 1PO  C24  C22  C23  113.24  3.000
 1PO  H27  C22  C19  106.02  3.000
 1PO  C24  C22  C19  113.63  3.000
 1PO  C23  C22  C19  109.92  3.000
 1PO  H30  C23  H29  106.86  3.000
 1PO  H30  C23  H28  107.97  3.000
 1PO  H29  C23  H28  107.74  3.000
 1PO  H30  C23  C22  111.41  3.000
 1PO  H29  C23  C22  110.61  3.000
 1PO  H28  C23  C22  112.03  3.000
 1PO  H31  C24  O30  108.42  3.000
 1PO  H31  C24  C25  106.62  3.000
 1PO  O30  C24  C25  108.97  3.000
 1PO  H31  C24  C22  108.22  3.000
 1PO  O30  C24  C22  108.56  3.000
 1PO  C25  C24  C22  115.84  3.000
 1PO  H32  C25  C27  107.96  3.000
 1PO  H32  C25  C26  109.45  3.000
 1PO  C27  C25  C26  109.95  3.000
 1PO  H32  C25  C24  109.05  3.000
 1PO  C26  C25  C24  112.56  3.000
 1PO  C27  C25  C24  107.74  3.000
 1PO  H35  C26  H34  107.29  3.000
 1PO  H35  C26  H33  107.72  3.000
 1PO  H34  C26  H33  107.56  3.000
 1PO  H35  C26  C25  112.05  3.000
 1PO  H34  C26  C25  110.92  3.000
 1PO  H33  C26  C25  111.10  3.000
 1PO  H37  C27  H36  107.60  3.000
 1PO  H37  C27  O28  109.80  3.000
 1PO  H36  C27  O28  107.07  3.000
 1PO  H37  C27  C25  109.50  3.000
 1PO  H36  C27  C25  110.74  3.000
 1PO  O28  C27  C25  112.01  3.000
 1PO  C29  O28  C27  110.49  3.000
 1PO  H38  C29  C31  109.43  3.000
 1PO  H38  C29  O30  108.84  3.000
 1PO  C31  C29  O30  108.87  3.000
 1PO  H38  C29  O28  108.51  3.000
 1PO  O30  C29  O28  110.82  3.000
 1PO  C31  C29  O28  110.33  3.000
 1PO  C29  O30  C24  112.09  3.000
 1PO  C36  C31  C32  118.33  3.000
 1PO  C36  C31  C29  121.38  3.000
 1PO  C32  C31  C29  120.20  3.000
 1PO  H39  C32  C33  119.04  3.000
 1PO  H39  C32  C31  120.10  3.000
 1PO  C33  C32  C31  120.86  3.000
 1PO  H40  C33  C34  119.33  3.000
 1PO  H40  C33  C32  120.20  3.000
 1PO  C34  C33  C32  120.47  3.000
 1PO  O37  C34  C35  124.47  3.000
 1PO  C35  C34  C33  119.09  3.000
 1PO  O37  C34  C33  116.44  3.000
 1PO  H41  C35  C36  118.62  3.000
 1PO  H41  C35  C34  121.53  3.000
 1PO  C36  C35  C34  119.85  3.000
 1PO  H42  C36  C35  118.29  3.000
 1PO  H42  C36  C31  120.31  3.000
 1PO  C35  C36  C31  121.40  3.000
 1PO  C38  O37  C34  118.41  3.000
 1PO  H45  C38  H44  108.75  3.000
 1PO  H45  C38  H43  108.79  3.000
 1PO  H44  C38  H43  108.76  3.000
 1PO  H45  C38  O37  106.56  3.000
 1PO  H44  C38  O37  112.01  3.000
 1PO  H43  C38  O37  111.87  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
 1PO  CONST_01  C34  C33  C32  C31     0.00   0.0  0
 1PO  CONST_02  C34  C35  C36  C31     0.00   0.0  0
 1PO  CONST_03  C35  C34  C33  C32     0.00   0.0  0
 1PO  CONST_04  C35  C36  C31  C32     0.00   0.0  0
 1PO  CONST_05  C36  C31  C32  C33     0.00   0.0  0
 1PO  CONST_06  C36  C35  C34  C33     0.00   0.0  0
 1PO  CONST_07  C33  C32  C31  C29   180.00   0.0  0
 1PO  CONST_08  C35  C36  C31  C29   180.00   0.0  0
 1PO  CONST_09  O37  C34  C33  C32   180.00   0.0  0
 1PO  CONST_10  O37  C34  C35  C36   180.00   0.0  0
 1PO  CONST_11  H39  C32  C31  C29     0.00   0.0  0
 1PO  CONST_12  H42  C36  C31  C29     0.00   0.0  0
 1PO  CONST_13  H40  C33  C32  C31   180.00   0.0  0
 1PO  CONST_14  H41  C35  C36  C31   180.00   0.0  0
 1PO  CONST_15  C04  N03  C02  O01     0.00   0.0  0
 1PO  CONST_16  C05  N03  C02  O01   180.00   0.0  0
 1PO  Var_01    H36  C27  O28  C29  -177.90  30.0  1
 1PO  Var_02    H43  C38  O37  C34   -60.58  30.0  3
 1PO  Var_03    C07  C06  C05  N03  -179.62   0.0  2
 1PO  Var_04    C17  C16  C15  C13  -177.79   0.0  2
 1PO  Var_05    C06  C05  N03  C02   179.89  30.0  2
 1PO  Var_06    C08  C07  C06  C05   111.03  30.0  3
 1PO  Var_07    C16  C15  C13  C11   176.59  30.0  1
 1PO  Var_08    H2   C04  N03  C02   122.89  30.0  3
 1PO  Var_09    H10  C10  O09  C08  -177.08  30.0  3
 1PO  Var_10    H24  C21  O20  C19   -63.86  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
 1PO  chir_01  C08  C11  C07  O09  negativ
 1PO  chir_02  C11  C08  C13  C12  positiv
 1PO  chir_03  C17  C19  C16  C18  positiv
 1PO  chir_04  C19  O20  C17  C22  negativ
 1PO  chir_05  C22  C19  C24  C23  negativ
 1PO  chir_06  C24  O30  C22  C25  positiv
 1PO  chir_07  C25  C24  C26  C27  negativ
 1PO  chir_08  C29  O28  O30  C31  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
 1PO  plan-1  C29  0.020
 1PO  plan-1  C31  0.020
 1PO  plan-1  C32  0.020
 1PO  plan-1  C33  0.020
 1PO  plan-1  C34  0.020
 1PO  plan-1  C35  0.020
 1PO  plan-1  C36  0.020
 1PO  plan-1  O37  0.020
 1PO  plan-1  H39  0.020
 1PO  plan-1  H40  0.020
 1PO  plan-1  H41  0.020
 1PO  plan-1  H42  0.020
 1PO  plan-2  C11  0.020
 1PO  plan-2  C13  0.020
 1PO  plan-2  O14  0.020
 1PO  plan-2  C15  0.020
 1PO  plan-3  O01  0.020
 1PO  plan-3  C02  0.020
 1PO  plan-3  N03  0.020
 1PO  plan-3  C04  0.020
 1PO  plan-3  C05  0.020
 1PO  plan-3  H1   0.020
 1PO  plan-4  C13  0.020
 1PO  plan-4  C15  0.020
 1PO  plan-4  C16  0.020
 1PO  plan-4  C17  0.020
 1PO  plan-4  H17  0.020
 1PO  plan-4  H18  0.020
 1PO  plan-5  N03  0.020
 1PO  plan-5  C05  0.020
 1PO  plan-5  C06  0.020
 1PO  plan-5  C07  0.020
 1PO  plan-5  H5   0.020
 1PO  plan-5  H6   0.020

