# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 15:07:49 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]{(3R)-3-[(1S)-1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl}methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCCC[C@](O)([C@@H]1CCCN(C1)C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)c3ccccc3c4ccccc4
#
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
 RX0  RX0  '[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]{(3R)-3-[(1S)-1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl}methanone'  ligand  75  35  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_RX0
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
 RX0  C1    C  CR6   0   0.086  -1.4466  -2.4515  -1.0674
 RX0  C2    C  CR16  0  -0.264  -2.3342  -3.1351  -0.2391
 RX0  C3    C  CR16  0  -0.295  -0.1792  -2.9853  -1.2719
 RX0  C4    C  CR16  0  -0.253  -1.9516  -4.3085   0.3917
 RX0  C5    C  CR16  0  -0.247   0.2113  -4.1574  -0.6346
 RX0  C6    C  CR16  0  -0.273  -0.6731  -4.8221   0.2017
 RX0  O8    O  O     0  -0.491   2.7213  -0.4092   1.5522
 RX0  N9    N  NT    0  -0.451   2.3141   0.7659  -0.3237
 RX0  C10   C  CH2   0  -0.418   1.4810   2.9918  -0.8650
 RX0  C11   C  CH2   0  -0.461   0.0628   2.4326  -0.9487
 RX0  C12   C  CH1   0  -0.241  -0.0875   1.1855  -0.0754
 RX0  C13   C  CH2   0  -0.293   0.9938   0.1750  -0.4726
 RX0  C14   C  CH2   0  -0.325   2.5130   1.9190  -1.1840
 RX0  C15   C  CT    0   0.164  -1.5052   0.5444  -0.0164
 RX0  O16   O  OH1   0  -0.653  -1.4423  -0.5791   0.8327
 RX0  C17   C  CR6   0   0.088  -1.9622   0.0652  -1.3924
 RX0  C18   C  CR16  0  -0.284  -2.4540   1.0278  -2.2813
 RX0  C19   C  CR6   0  -0.007  -1.8938  -1.2620  -1.8472
 RX0  C20   C  CR16  0  -0.259  -2.8446   0.7245  -3.5735
 RX0  C21   C  CR16  0  -0.267  -2.2860  -1.5540  -3.1587
 RX0  C22   C  CR16  0  -0.256  -2.7547  -0.5827  -4.0245
 RX0  C23   C  CH2   0  -0.458  -2.5007   1.5500   0.5963
 RX0  C24   C  CH2   0  -0.412  -3.9062   1.0003   0.8044
 RX0  C25   C  CH2   0  -0.465  -4.8263   2.0259   1.4577
 RX0  C26   C  CH2   0  -0.120  -6.2094   1.4580   1.7047
 RX0  O27   O  O2    0  -0.488  -7.0284   2.4416   2.2901
 RX0  C28   C  CH3   0  -0.396  -8.3228   1.9723   2.5624
 RX0  C29   C  CH2   0  -0.466   5.4303   0.7291  -0.1615
 RX0  C30   C  CH1   0   0.080   6.7465   0.6213   0.6093
 RX0  C31   C  CH1   0  -0.134   6.3199   0.0544   1.9592
 RX0  C32   C  CH2   0  -0.441   5.0934   0.9083   2.2635
 RX0  C33   C  CH1   0  -0.403   4.4027   1.1748   0.9080
 RX0  N35   N  NH2   0  -0.785   5.9449  -1.3416   1.8092
 RX0  H2    H  HCR6  0   0.238  -3.3324  -2.7441  -0.0863
 RX0  H3    H  HCR6  0   0.246   0.5129  -2.4796  -1.9341
 RX0  H4    H  HCR6  0   0.249  -2.6529  -4.8259   1.0339
 RX0  H5    H  HCR6  0   0.250   1.2059  -4.5518  -0.7998
 RX0  H6    H  HCR6  0   0.249  -0.3749  -5.7386   0.6943
 RX0  H10   H  HCH2  0   0.239   1.5958   3.8253  -1.5613
 RX0  H10A  H  HCH2  0   0.224   1.6727   3.3821   0.1394
 RX0  H11   H  HCH2  0   0.243  -0.6466   3.2098  -0.6589
 RX0  H11A  H  HCH2  0   0.230  -0.1526   2.1827  -1.9919
 RX0  H12   H  HCH1  0   0.228   0.1287   1.4910   0.9599
 RX0  H13   H  HCH2  0   0.236   0.8703  -0.1184  -1.5207
 RX0  H13A  H  HCH2  0   0.268   0.9410  -0.7242   0.1310
 RX0  H14   H  HCH2  0   0.266   3.5210   2.3109  -1.0902
 RX0  H14A  H  HCH2  0   0.242   2.4017   1.5928  -2.2233
 RX0  HO16  H  HOH1  0   0.443  -1.1212  -0.2807   1.6913
 RX0  H18   H  HCR6  0   0.257  -2.5416   2.0559  -1.9587
 RX0  H20   H  HCR6  0   0.254  -3.2186   1.5087  -4.2192
 RX0  H21   H  HCR6  0   0.247  -2.2258  -2.5814  -3.4964
 RX0  H22   H  HCR6  0   0.254  -3.0537  -0.8463  -5.0305
 RX0  H23   H  HCH2  0   0.231  -2.0889   1.8619   1.5640
 RX0  H23A  H  HCH2  0   0.231  -2.5563   2.4633   0.0016
 RX0  H24   H  HCH2  0   0.222  -4.3313   0.6920  -0.1555
 RX0  H24A  H  HCH2  0   0.221  -3.8633   0.1023   1.4256
 RX0  H25   H  HCH2  0   0.222  -4.3937   2.3555   2.4077
 RX0  H25A  H  HCH2  0   0.221  -4.9036   2.9118   0.8198
 RX0  H26   H  HCH2  0   0.191  -6.6458   1.1084   0.7568
 RX0  H26A  H  HCH2  0   0.191  -6.1380   0.5764   2.3597
 RX0  H28   H  HCH3  0   0.232  -8.8945   2.7878   3.0046
 RX0  H28A  H  HCH3  0   0.201  -8.8415   1.6408   1.6543
 RX0  H28B  H  HCH3  0   0.201  -8.3168   1.1322   3.2675
 RX0  H29   H  HCH2  0   0.239   5.4972   1.4273  -0.9973
 RX0  H29A  H  HCH2  0   0.236   5.1708  -0.2490  -0.5702
 RX0  H30   H  HCH1  0   0.199   7.1315   1.6371   0.7871
 RX0  H31   H  HCH1  0   0.214   7.1008   0.2136   2.7170
 RX0  H32   H  HCH2  0   0.246   4.4329   0.4363   2.9899
 RX0  H32A  H  HCH2  0   0.237   5.4175   1.8572   2.6936
 RX0  H33   H  HCH1  0   0.268   4.2226   2.2483   0.8174
 RX0  HN35  H  HNH2  0   0.339   6.7743  -1.9093   1.6934
 RX0  HN3A  H  HNH2  0   0.341   5.4986  -1.6639   2.6577
 RX0  C7    C  C     0   0.566   3.0748   0.4486   0.7544
 RX0  O34   O  OH1   0  -0.673   7.7287  -0.1798   0.0014
 RX0  HO34  H  HOH1  0   0.450   7.9852   0.2323  -0.8288

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
 RX0  C2   C1    aromatic  1.393  0.020  1.393
 RX0  C3   C1    aromatic  1.390  0.020  1.390
 RX0  C1   C19   single    1.491  0.020  1.491
 RX0  C4   C2    aromatic  1.386  0.020  1.386
 RX0  C2   H2    single    0.930  0.020  1.080
 RX0  C5   C3    aromatic  1.390  0.020  1.390
 RX0  C3   H3    single    0.930  0.020  1.080
 RX0  C6   C4    aromatic  1.391  0.020  1.391
 RX0  C4   H4    single    0.930  0.020  1.080
 RX0  C6   C5    aromatic  1.387  0.020  1.387
 RX0  C5   H5    single    0.930  0.020  1.080
 RX0  C6   H6    single    0.930  0.020  1.080
 RX0  C33  C7    single    1.521  0.020  1.521
 RX0  O8   C7    double    1.224  0.020  1.224
 RX0  C7   N9    single    1.357  0.020  1.357
 RX0  N9   C13   single    1.454  0.020  1.454
 RX0  N9   C14   single    1.452  0.020  1.452
 RX0  C14  C10   single    1.522  0.020  1.522
 RX0  C10  C11   single    1.527  0.020  1.527
 RX0  C10  H10   single    0.970  0.020  1.090
 RX0  C10  H10A  single    0.970  0.020  1.090
 RX0  C12  C11   single    1.530  0.020  1.530
 RX0  C11  H11   single    0.970  0.020  1.090
 RX0  C11  H11A  single    0.970  0.020  1.090
 RX0  C13  C12   single    1.532  0.020  1.532
 RX0  C12  C15   single    1.557  0.020  1.557
 RX0  C12  H12   single    0.970  0.020  1.090
 RX0  C13  H13   single    0.970  0.020  1.090
 RX0  C13  H13A  single    0.970  0.020  1.090
 RX0  C14  H14   single    0.970  0.020  1.090
 RX0  C14  H14A  single    0.970  0.020  1.090
 RX0  C23  C15   single    1.542  0.020  1.542
 RX0  C15  C17   single    1.527  0.020  1.527
 RX0  C15  O16   single    1.410  0.020  1.410
 RX0  O16  HO16  single    0.850  0.020  0.980
 RX0  C19  C17   aromatic  1.405  0.020  1.405
 RX0  C17  C18   aromatic  1.399  0.020  1.399
 RX0  C18  C20   aromatic  1.384  0.020  1.384
 RX0  C18  H18   single    0.930  0.020  1.080
 RX0  C19  C21   aromatic  1.400  0.020  1.400
 RX0  C22  C20   aromatic  1.386  0.020  1.386
 RX0  C20  H20   single    0.930  0.020  1.080
 RX0  C21  C22   aromatic  1.383  0.020  1.383
 RX0  C21  H21   single    0.930  0.020  1.080
 RX0  C22  H22   single    0.930  0.020  1.080
 RX0  C23  C24   single    1.523  0.020  1.523
 RX0  C23  H23   single    0.970  0.020  1.090
 RX0  C23  H23A  single    0.970  0.020  1.090
 RX0  C25  C24   single    1.525  0.020  1.525
 RX0  C24  H24   single    0.970  0.020  1.090
 RX0  C24  H24A  single    0.970  0.020  1.090
 RX0  C25  C26   single    1.515  0.020  1.515
 RX0  C25  H25   single    0.970  0.020  1.090
 RX0  C25  H25A  single    0.970  0.020  1.090
 RX0  O27  C26   single    1.408  0.020  1.408
 RX0  C26  H26   single    0.970  0.020  1.090
 RX0  C26  H26A  single    0.970  0.020  1.090
 RX0  C28  O27   single    1.404  0.020  1.404
 RX0  C28  H28   single    0.970  0.020  1.090
 RX0  C28  H28A  single    0.970  0.020  1.090
 RX0  C28  H28B  single    0.970  0.020  1.090
 RX0  C30  C29   single    1.529  0.020  1.529
 RX0  C29  C33   single    1.549  0.020  1.549
 RX0  C29  H29   single    0.970  0.020  1.090
 RX0  C29  H29A  single    0.970  0.020  1.090
 RX0  O34  C30   single    1.406  0.020  1.406
 RX0  C30  C31   single    1.525  0.020  1.525
 RX0  C30  H30   single    0.970  0.020  1.090
 RX0  N35  C31   single    1.453  0.020  1.453
 RX0  C31  C32   single    1.525  0.020  1.525
 RX0  C31  H31   single    0.970  0.020  1.090
 RX0  C32  C33   single    1.544  0.020  1.544
 RX0  C32  H32   single    0.970  0.020  1.090
 RX0  C32  H32A  single    0.970  0.020  1.090
 RX0  C33  H33   single    0.970  0.020  1.090
 RX0  O34  HO34  single    0.850  0.020  0.980
 RX0  N35  HN35  single    0.890  0.020  1.040
 RX0  N35  HN3A  single    0.890  0.020  1.040

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
 RX0  C19   C1   C3    120.18  3.000
 RX0  C19   C1   C2    120.75  3.000
 RX0  C3    C1   C2    118.68  3.000
 RX0  H2    C2   C4    119.73  3.000
 RX0  H2    C2   C1    119.60  3.000
 RX0  C4    C2   C1    120.67  3.000
 RX0  H3    C3   C5    119.64  3.000
 RX0  H3    C3   C1    119.55  3.000
 RX0  C5    C3   C1    120.82  3.000
 RX0  H4    C4   C6    120.00  3.000
 RX0  H4    C4   C2    119.72  3.000
 RX0  C6    C4   C2    120.28  3.000
 RX0  H5    C5   C6    120.21  3.000
 RX0  H5    C5   C3    119.69  3.000
 RX0  C6    C5   C3    120.10  3.000
 RX0  H6    C6   C5    120.30  3.000
 RX0  H6    C6   C4    120.25  3.000
 RX0  C5    C6   C4    119.44  3.000
 RX0  C14   N9   C13   112.73  3.000
 RX0  C14   N9   C7    125.41  3.000
 RX0  C13   N9   C7    119.69  3.000
 RX0  H10A  C10  H10   107.13  3.000
 RX0  H10A  C10  C14   108.96  3.000
 RX0  H10   C10  C14   109.45  3.000
 RX0  H10A  C10  C11   110.10  3.000
 RX0  H10   C10  C11   110.01  3.000
 RX0  C14   C10  C11   111.10  3.000
 RX0  H11A  C11  H11   106.73  3.000
 RX0  H11A  C11  C12   109.80  3.000
 RX0  H11   C11  C12   111.41  3.000
 RX0  H11A  C11  C10   108.59  3.000
 RX0  H11   C11  C10   109.17  3.000
 RX0  C12   C11  C10   111.01  3.000
 RX0  H12   C12  C15   104.92  3.000
 RX0  H12   C12  C13   106.75  3.000
 RX0  C15   C12  C13   112.39  3.000
 RX0  H12   C12  C11   106.94  3.000
 RX0  C15   C12  C11   116.53  3.000
 RX0  C13   C12  C11   108.68  3.000
 RX0  H13A  C13  H13   107.76  3.000
 RX0  H13A  C13  C12   111.61  3.000
 RX0  H13   C13  C12   110.19  3.000
 RX0  H13A  C13  N9    108.92  3.000
 RX0  H13   C13  N9    108.01  3.000
 RX0  C12   C13  N9    110.26  3.000
 RX0  H14A  C14  H14   106.50  3.000
 RX0  H14A  C14  C10   109.87  3.000
 RX0  H14   C14  C10   110.91  3.000
 RX0  H14A  C14  N9    108.17  3.000
 RX0  H14   C14  N9    111.26  3.000
 RX0  C10   C14  N9    110.03  3.000
 RX0  C23   C15  C17   111.68  3.000
 RX0  C17   C15  O16   107.82  3.000
 RX0  C23   C15  O16   108.01  3.000
 RX0  O16   C15  C12   108.08  3.000
 RX0  C17   C15  C12   111.56  3.000
 RX0  C23   C15  C12   109.54  3.000
 RX0  HO16  O16  C15   107.74  3.000
 RX0  C19   C17  C18   117.48  3.000
 RX0  C18   C17  C15   117.49  3.000
 RX0  C19   C17  C15   125.01  3.000
 RX0  H18   C18  C20   117.66  3.000
 RX0  H18   C18  C17   119.54  3.000
 RX0  C20   C18  C17   122.79  3.000
 RX0  C21   C19  C17   119.13  3.000
 RX0  C21   C19  C1    114.06  3.000
 RX0  C17   C19  C1    126.81  3.000
 RX0  H20   C20  C22   120.78  3.000
 RX0  H20   C20  C18   119.72  3.000
 RX0  C22   C20  C18   119.50  3.000
 RX0  H21   C21  C22   119.33  3.000
 RX0  H21   C21  C19   118.32  3.000
 RX0  C22   C21  C19   122.35  3.000
 RX0  H22   C22  C21   120.30  3.000
 RX0  H22   C22  C20   120.96  3.000
 RX0  C21   C22  C20   118.74  3.000
 RX0  H23A  C23  H23   105.18  3.000
 RX0  H23A  C23  C24   109.24  3.000
 RX0  H23   C23  C24   109.17  3.000
 RX0  H23A  C23  C15   111.23  3.000
 RX0  H23   C23  C15   107.07  3.000
 RX0  C24   C23  C15   114.50  3.000
 RX0  H24A  C24  H24   106.40  3.000
 RX0  H24A  C24  C25   109.44  3.000
 RX0  H24   C24  C25   109.33  3.000
 RX0  H24A  C24  C23   109.75  3.000
 RX0  H24   C24  C23   109.89  3.000
 RX0  C25   C24  C23   111.87  3.000
 RX0  H25A  C25  H25   106.86  3.000
 RX0  H25A  C25  C26   109.50  3.000
 RX0  H25   C25  C26   109.40  3.000
 RX0  H25A  C25  C24   109.71  3.000
 RX0  H25   C25  C24   109.63  3.000
 RX0  C26   C25  C24   111.62  3.000
 RX0  H26A  C26  H26   106.50  3.000
 RX0  H26A  C26  O27   110.49  3.000
 RX0  H26   C26  O27   110.45  3.000
 RX0  H26A  C26  C25   109.75  3.000
 RX0  H26   C26  C25   109.91  3.000
 RX0  O27   C26  C25   109.69  3.000
 RX0  C28   O27  C26   112.56  3.000
 RX0  H28B  C28  H28A  107.65  3.000
 RX0  H28B  C28  H28   108.38  3.000
 RX0  H28A  C28  H28   108.30  3.000
 RX0  H28B  C28  O27   112.07  3.000
 RX0  H28A  C28  O27   112.12  3.000
 RX0  H28   C28  O27   108.20  3.000
 RX0  H29A  C29  H29   107.53  3.000
 RX0  H29A  C29  C33   111.03  3.000
 RX0  H29   C29  C33   112.67  3.000
 RX0  H29A  C29  C30   109.29  3.000
 RX0  H29   C29  C30   112.24  3.000
 RX0  C33   C29  C30   104.08  3.000
 RX0  H30   C30  O34   110.58  3.000
 RX0  H30   C30  C31   107.33  3.000
 RX0  O34   C30  C31   111.49  3.000
 RX0  H30   C30  C29   108.51  3.000
 RX0  C31   C30  C29   103.39  3.000
 RX0  O34   C30  C29   115.06  3.000
 RX0  H31   C31  N35   113.17  3.000
 RX0  H31   C31  C32   110.64  3.000
 RX0  N35   C31  C32   110.54  3.000
 RX0  H31   C31  C30   110.94  3.000
 RX0  C32   C31  C30   101.16  3.000
 RX0  N35   C31  C30   109.75  3.000
 RX0  H32A  C32  H32   107.10  3.000
 RX0  H32A  C32  C33   109.19  3.000
 RX0  H32   C32  C33   112.88  3.000
 RX0  H32A  C32  C31   109.07  3.000
 RX0  H32   C32  C31   112.22  3.000
 RX0  C33   C32  C31   106.33  3.000
 RX0  H33   C33  C32   108.43  3.000
 RX0  H33   C33  C29   109.57  3.000
 RX0  C32   C33  C29   105.05  3.000
 RX0  H33   C33  C7    108.47  3.000
 RX0  C32   C33  C7    113.37  3.000
 RX0  C29   C33  C7    111.84  3.000
 RX0  HN3A  N35  HN35  106.19  3.000
 RX0  HN3A  N35  C31   109.47  3.000
 RX0  HN35  N35  C31   109.84  3.000
 RX0  C33   C7   N9    117.25  3.000
 RX0  N9    C7   O8    121.33  3.000
 RX0  C33   C7   O8    121.40  3.000
 RX0  HO34  O34  C30   108.39  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
 RX0  CONST_01  C6   C4   C2   C1      0.00   0.0  0
 RX0  CONST_02  C6   C5   C3   C1      0.00   0.0  0
 RX0  CONST_03  C18  C17  C19  C1    180.00   0.0  0
 RX0  CONST_04  C22  C21  C19  C1    180.00   0.0  0
 RX0  CONST_05  C5   C3   C1   C2      0.00   0.0  0
 RX0  CONST_08  C5   C6   C4   C2      0.00   0.0  0
 RX0  CONST_09  C4   C2   C1   C3      0.00   0.0  0
 RX0  CONST_12  C4   C6   C5   C3      0.00   0.0  0
 RX0  CONST_13  C19  C1   C2   C4    180.00   0.0  0
 RX0  CONST_14  C19  C1   C3   C5    180.00   0.0  0
 RX0  CONST_15  C22  C21  C19  C17     0.00   0.0  0
 RX0  CONST_16  C22  C20  C18  C17     0.00   0.0  0
 RX0  CONST_17  C21  C19  C17  C18     0.00   0.0  0
 RX0  CONST_18  C21  C22  C20  C18     0.00   0.0  0
 RX0  CONST_19  C20  C18  C17  C19     0.00   0.0  0
 RX0  CONST_20  C20  C22  C21  C19     0.00   0.0  0
 RX0  CONST_21  C15  C17  C19  C1      0.00   0.0  0
 RX0  CONST_22  C21  C19  C17  C15   180.00   0.0  0
 RX0  CONST_23  C20  C18  C17  C15   180.00   0.0  0
 RX0  CONST_24  C33  C7   N9   C13   180.00   0.0  0
 RX0  CONST_25  C33  C7   N9   C14     0.00   0.0  0
 RX0  CONST_26  H4   C4   C2   C1    180.00   0.0  0
 RX0  CONST_27  H5   C5   C3   C1    180.00   0.0  0
 RX0  CONST_28  H21  C21  C19  C1      0.00   0.0  0
 RX0  CONST_29  H3   C3   C1   C2    180.00   0.0  0
 RX0  CONST_30  H6   C6   C4   C2    180.00   0.0  0
 RX0  CONST_31  H2   C2   C1   C3    180.00   0.0  0
 RX0  CONST_32  H20  C20  C18  C17   180.00   0.0  0
 RX0  CONST_33  H22  C22  C20  C18   180.00   0.0  0
 RX0  CONST_34  H18  C18  C17  C19   180.00   0.0  0
 RX0  CONST_35  C13  N9   C7   O8      0.00   0.0  0
 RX0  CONST_36  C14  N9   C7   O8    180.00   0.0  0
 RX0  Var_01    C11  C10  C14  N9    -54.51  30.0  1
 RX0  Var_02    C13  N9   C14  C10    59.49  30.0  1
 RX0  Var_03    C14  C10  C11  C12    53.56  30.0  1
 RX0  Var_04    C14  N9   C13  C12   -61.93  30.0  1
 RX0  Var_05    C25  C24  C23  C15   177.95  30.0  3
 RX0  Var_06    C26  C25  C24  C23  -178.08  30.0  1
 RX0  Var_07    O27  C26  C25  C24  -179.18  30.0  3
 RX0  Var_08    H28  C28  O27  C26  -179.60  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
 RX0  chir_01  C12  C11  C13  C15  positiv
 RX0  chir_02  C15  C17  C23  C12  positiv
 RX0  chir_03  C30  C29  O34  C31  positiv
 RX0  chir_04  C31  N35  C30  C32  negativ
 RX0  chir_05  C33  C32  C29  C7   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
 RX0  plan-1  C1   0.020
 RX0  plan-1  C2   0.020
 RX0  plan-1  C3   0.020
 RX0  plan-1  C4   0.020
 RX0  plan-1  C5   0.020
 RX0  plan-1  C6   0.020
 RX0  plan-1  C19  0.020
 RX0  plan-1  H2   0.020
 RX0  plan-1  H3   0.020
 RX0  plan-1  H4   0.020
 RX0  plan-1  H5   0.020
 RX0  plan-1  H6   0.020
 RX0  plan-2  O8   0.020
 RX0  plan-2  N9   0.020
 RX0  plan-2  C13  0.020
 RX0  plan-2  C14  0.020
 RX0  plan-2  C33  0.020
 RX0  plan-2  C7   0.020
 RX0  plan-3  C1   0.020
 RX0  plan-3  C15  0.020
 RX0  plan-3  C17  0.020
 RX0  plan-3  C18  0.020
 RX0  plan-3  C19  0.020
 RX0  plan-3  C20  0.020
 RX0  plan-3  C21  0.020
 RX0  plan-3  C22  0.020
 RX0  plan-3  H18  0.020
 RX0  plan-3  H20  0.020
 RX0  plan-3  H21  0.020
 RX0  plan-3  H22  0.020

