# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 13:35:03 2022
#   Inital geometry file: a 191 line input string
#   Ligand name: (3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@]3(O)c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)nc4)c1
#
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
 LPO  LPO  (3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide  ligand  82  44  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LPO
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
 LPO  C1    C   CH2   0  -0.470  -4.9488  -3.5591  -0.3599
 LPO  C2    C   CH2   0  -0.285  -6.4532  -3.5679  -0.5962
 LPO  N3    N   NH1   0  -0.602  -7.0461  -2.3643  -0.0433
 LPO  C4    C   CH2   0  -0.269  -6.5119  -1.1569  -0.6423
 LPO  C5    C   CH1   0  -0.407  -5.0095  -1.0842  -0.3534
 LPO  C6    C   CT    0   0.185  -4.2879  -2.3072  -0.9626
 LPO  C7    C   C     0   0.602  -4.4437   0.2413  -0.8292
 LPO  N8    N   NT    0  -0.466  -4.0261   1.1438   0.1044
 LPO  O9    O   OH1   0  -0.660  -4.4804  -2.2979  -2.3559
 LPO  C10   C   CR6   0   0.014  -2.8047  -2.2759  -0.6249
 LPO  C11   C   CR16  0  -0.092  -2.3569  -2.1549   0.6796
 LPO  N12   N   N     0  -0.466  -1.0740  -2.1237   1.0362
 LPO  C13   C   CR6   0   0.543  -0.1643  -2.2241   0.0923
 LPO  C14   C   CR16  0  -0.375  -0.4867  -2.3783  -1.2579
 LPO  C15   C   CR16  0  -0.194  -1.8182  -2.3892  -1.6070
 LPO  O16   O   O2    0  -0.475   1.1332  -2.1844   0.4089
 LPO  C17   C   CH2   0  -0.200   1.5094  -1.7878   1.7180
 LPO  C18   C   CH2   0  -0.199   2.9658  -1.4131   1.6821
 LPO  O19   O   O2    0  -0.465   3.0940  -0.2599   0.8546
 LPO  C20   C   CR6   0   0.488   4.3190   0.2825   0.7484
 LPO  C21   C   CR6   0  -0.125   5.1887  -0.0824  -0.2753
 LPO  C22   C   CR16  0  -0.266   6.4249   0.5232  -0.4282
 LPO  C23   C   CR6   0   0.072   6.8337   1.5191   0.4526
 LPO  C24   C   CR16  0  -0.263   5.9762   1.8958   1.4821
 LPO  C25   C   CR6   0  -0.124   4.7431   1.2827   1.6201
 LPO  CL26  CL  CL    0  -0.088   3.6694   1.7802   2.8792
 LPO  CL27  CL  CL    0  -0.079   4.6833  -1.2994  -1.3876
 LPO  C28   C   CH3   0  -0.718   8.1577   2.2016   0.2744
 LPO  O29   O   O     0  -0.487  -4.4125   0.4997  -2.0230
 LPO  C30   C   CH2   0  -0.397  -3.3914   2.3798  -0.3374
 LPO  C31   C   CH1   0  -0.112  -3.9659   0.8916   1.5153
 LPO  C32   C   CR6   0   0.232  -1.8941   2.3545  -0.1457
 LPO  C33   C   CR16  0  -0.383  -1.1197   1.5576  -0.9916
 LPO  C34   C   CR6   0   0.166   0.2617   1.4690  -0.8891
 LPO  C35   C   CR16  0  -0.309   0.8868   2.1913   0.1272
 LPO  C36   C   CR16  0  -0.180   0.1552   2.9997   0.9752
 LPO  C37   C   CR6   0  -0.146  -1.2233   3.0851   0.8278
 LPO  C38   C   CH2   0  -0.495  -5.2044   0.5866   2.3032
 LPO  C39   C   CH2   0  -0.492  -4.5309   1.9065   2.4610
 LPO  CL40  CL  CL    0  -0.134  -2.0710   4.1665   1.8951
 LPO  C41   C   CH2   0  -0.555   1.0651   0.6399  -1.8521
 LPO  C42   C   CH2   0  -0.113   2.0802   1.4756  -2.6166
 LPO  O43   O   O2    0  -0.479   2.7303   0.6512  -3.5492
 LPO  C44   C   CH3   0  -0.394   3.8736   1.2482  -4.0987
 LPO  H1    H   HCH2  0   0.238  -4.7476  -3.6064   0.7131
 LPO  H1A   H   HCH2  0   0.249  -4.4946  -4.4534  -0.7989
 LPO  H2    H   HCH2  0   0.196  -6.6561  -3.6930  -1.6701
 LPO  H2A   H   HCH2  0   0.238  -6.8880  -4.4351  -0.0952
 LPO  HN3   H   HNH1  0   0.356  -8.0489  -2.3879  -0.1728
 LPO  H4    H   HCH2  0   0.214  -6.6824  -1.0892  -1.7247
 LPO  H4A   H   HCH2  0   0.238  -7.0105  -0.2970  -0.1873
 LPO  H5    H   HCH1  0   0.284  -4.9032  -1.1817   0.7245
 LPO  HO9   H   HOH1  0   0.450  -4.3968  -3.2001  -2.6833
 LPO  H11   H   HCR6  0   0.252  -3.0622  -2.0805   1.5010
 LPO  H14   H   HCR6  0   0.268   0.2919  -2.4574  -2.0040
 LPO  H15   H   HCR6  0   0.258  -2.0872  -2.4809  -2.6502
 LPO  H17   H   HCH2  0   0.238   0.9103  -0.9396   2.0576
 LPO  H17A  H   HCH2  0   0.239   1.3687  -2.6047   2.4315
 LPO  H18   H   HCH2  0   0.237   3.2933  -1.1989   2.7038
 LPO  H18A  H   HCH2  0   0.236   3.5757  -2.2357   1.2956
 LPO  H22   H   HCR6  0   0.278   7.0747   0.2121  -1.2358
 LPO  H24   H   HCR6  0   0.278   6.2693   2.6696   2.1799
 LPO  H28   H   HCH3  0   0.257   8.0435   3.1201  -0.3042
 LPO  H28A  H   HCH3  0   0.251   8.5984   2.4736   1.2327
 LPO  H28B  H   HCH3  0   0.250   8.8648   1.5661  -0.2566
 LPO  H30   H   HCH2  0   0.283  -3.6164   2.5252  -1.3908
 LPO  H30A  H   HCH2  0   0.263  -3.8368   3.2137   0.2006
 LPO  H31   H   HCH1  0   0.273  -3.0529   0.4071   1.8490
 LPO  H33   H   HCR6  0   0.248  -1.6263   0.9978  -1.7695
 LPO  H35   H   HCR6  0   0.246   1.9584   2.1378   0.2608
 LPO  H36   H   HCR6  0   0.269   0.6540   3.5644   1.7515
 LPO  H38   H   HCH2  0   0.263  -6.1486   0.5771   1.7747
 LPO  H38A  H   HCH2  0   0.264  -5.1238  -0.1541   3.0881
 LPO  H39   H   HCH2  0   0.260  -3.9678   2.1105   3.3612
 LPO  H39A  H   HCH2  0   0.260  -5.0335   2.7702   2.0446
 LPO  H41   H   HCH2  0   0.272   1.5954  -0.1468  -1.3117
 LPO  H41A  H   HCH2  0   0.240   0.3928   0.1522  -2.5618
 LPO  H42   H   HCH2  0   0.200   1.5815   2.3170  -3.1206
 LPO  H42A  H   HCH2  0   0.190   2.8067   1.9151  -1.9178
 LPO  H44   H   HCH3  0   0.200   3.6478   2.1943  -4.6061
 LPO  H44A  H   HCH3  0   0.199   4.6352   1.4495  -3.3348
 LPO  H44B  H   HCH3  0   0.229   4.2969   0.5605  -4.8304

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
 LPO  C1   C2    single    1.523  0.020  1.523
 LPO  C1   C6    single    1.539  0.020  1.539
 LPO  C2   N3    single    1.451  0.020  1.451
 LPO  N3   C4    single    1.450  0.020  1.450
 LPO  C4   C5    single    1.532  0.020  1.532
 LPO  C5   C6    single    1.545  0.020  1.545
 LPO  C5   C7    single    1.518  0.020  1.518
 LPO  C6   O9    single    1.407  0.020  1.407
 LPO  C6   C10   single    1.521  0.020  1.521
 LPO  C7   N8    single    1.364  0.020  1.364
 LPO  C7   O29   double    1.222  0.020  1.222
 LPO  N8   C30   single    1.458  0.020  1.458
 LPO  N8   C31   single    1.435  0.020  1.435
 LPO  C10  C11   aromatic  1.385  0.020  1.385
 LPO  C10  C15   aromatic  1.397  0.020  1.397
 LPO  C11  N12   aromatic  1.332  0.020  1.332
 LPO  N12  C13   aromatic  1.315  0.020  1.315
 LPO  C13  C14   aromatic  1.397  0.020  1.397
 LPO  C13  O16   single    1.336  0.020  1.336
 LPO  C14  C15   aromatic  1.377  0.020  1.377
 LPO  O16  C17   single    1.419  0.020  1.419
 LPO  C17  C18   single    1.504  0.020  1.504
 LPO  C18  O19   single    1.425  0.020  1.425
 LPO  O19  C20   single    1.344  0.020  1.344
 LPO  C20  C21   aromatic  1.392  0.020  1.392
 LPO  C20  C25   aromatic  1.393  0.020  1.393
 LPO  C21  C22   aromatic  1.385  0.020  1.385
 LPO  C21  CL27  single    1.724  0.020  1.724
 LPO  C22  C23   aromatic  1.391  0.020  1.391
 LPO  C23  C24   aromatic  1.392  0.020  1.392
 LPO  C23  C28   single    1.500  0.020  1.500
 LPO  C24  C25   aromatic  1.384  0.020  1.384
 LPO  C25  CL26  single    1.728  0.020  1.728
 LPO  C30  C32   single    1.510  0.020  1.510
 LPO  C31  C38   single    1.499  0.020  1.499
 LPO  C31  C39   single    1.498  0.020  1.498
 LPO  C32  C33   aromatic  1.396  0.020  1.396
 LPO  C32  C37   aromatic  1.390  0.020  1.390
 LPO  C33  C34   aromatic  1.388  0.020  1.388
 LPO  C34  C35   aromatic  1.395  0.020  1.395
 LPO  C34  C41   single    1.503  0.020  1.503
 LPO  C35  C36   aromatic  1.381  0.020  1.381
 LPO  C36  C37   aromatic  1.389  0.020  1.389
 LPO  C37  CL40  single    1.740  0.020  1.740
 LPO  C38  C39   single    1.490  0.020  1.490
 LPO  C41  C42   single    1.521  0.020  1.521
 LPO  C42  O43   single    1.404  0.020  1.404
 LPO  O43  C44   single    1.402  0.020  1.402
 LPO  C1   H1    single    0.970  0.020  1.090
 LPO  C1   H1A   single    0.970  0.020  1.090
 LPO  C2   H2    single    0.970  0.020  1.090
 LPO  C2   H2A   single    0.970  0.020  1.090
 LPO  N3   HN3   single    0.890  0.020  1.040
 LPO  C4   H4    single    0.970  0.020  1.090
 LPO  C4   H4A   single    0.970  0.020  1.090
 LPO  C5   H5    single    0.970  0.020  1.090
 LPO  O9   HO9   single    0.850  0.020  0.980
 LPO  C11  H11   single    0.930  0.020  1.080
 LPO  C14  H14   single    0.930  0.020  1.080
 LPO  C15  H15   single    0.930  0.020  1.080
 LPO  C17  H17   single    0.970  0.020  1.090
 LPO  C17  H17A  single    0.970  0.020  1.090
 LPO  C18  H18   single    0.970  0.020  1.090
 LPO  C18  H18A  single    0.970  0.020  1.090
 LPO  C22  H22   single    0.930  0.020  1.080
 LPO  C24  H24   single    0.930  0.020  1.080
 LPO  C28  H28   single    0.970  0.020  1.090
 LPO  C28  H28A  single    0.970  0.020  1.090
 LPO  C28  H28B  single    0.970  0.020  1.090
 LPO  C30  H30   single    0.970  0.020  1.090
 LPO  C30  H30A  single    0.970  0.020  1.090
 LPO  C31  H31   single    0.970  0.020  1.090
 LPO  C33  H33   single    0.930  0.020  1.080
 LPO  C35  H35   single    0.930  0.020  1.080
 LPO  C36  H36   single    0.930  0.020  1.080
 LPO  C38  H38   single    0.970  0.020  1.090
 LPO  C38  H38A  single    0.970  0.020  1.090
 LPO  C39  H39   single    0.970  0.020  1.090
 LPO  C39  H39A  single    0.970  0.020  1.090
 LPO  C41  H41   single    0.970  0.020  1.090
 LPO  C41  H41A  single    0.970  0.020  1.090
 LPO  C42  H42   single    0.970  0.020  1.090
 LPO  C42  H42A  single    0.970  0.020  1.090
 LPO  C44  H44   single    0.970  0.020  1.090
 LPO  C44  H44A  single    0.970  0.020  1.090
 LPO  C44  H44B  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
 LPO  H1A   C1   H1    106.38  3.000
 LPO  H1A   C1   C6    109.23  3.000
 LPO  H1    C1   C6    109.92  3.000
 LPO  H1A   C1   C2    110.05  3.000
 LPO  H1    C1   C2    109.51  3.000
 LPO  C6    C1   C2    111.61  3.000
 LPO  H2A   C2   H2    106.51  3.000
 LPO  H2A   C2   N3    108.74  3.000
 LPO  H2    C2   N3    113.01  3.000
 LPO  H2A   C2   C1    109.07  3.000
 LPO  H2    C2   C1    109.53  3.000
 LPO  N3    C2   C1    109.86  3.000
 LPO  HN3   N3   C4    109.38  3.000
 LPO  HN3   N3   C2    109.69  3.000
 LPO  C4    N3   C2    112.51  3.000
 LPO  H4A   C4   H4    106.93  3.000
 LPO  H4A   C4   C5    109.35  3.000
 LPO  H4    C4   C5    109.60  3.000
 LPO  H4A   C4   N3    108.37  3.000
 LPO  H4    C4   N3    113.67  3.000
 LPO  C5    C4   N3    108.84  3.000
 LPO  H5    C5   C7    110.64  3.000
 LPO  H5    C5   C6    105.91  3.000
 LPO  C7    C5   C6    113.17  3.000
 LPO  H5    C5   C4    106.18  3.000
 LPO  C7    C5   C4    110.37  3.000
 LPO  C6    C5   C4    110.25  3.000
 LPO  C10   C6   O9    110.68  3.000
 LPO  C10   C6   C5    110.58  3.000
 LPO  O9    C6   C5    108.75  3.000
 LPO  C10   C6   C1    110.40  3.000
 LPO  O9    C6   C1    109.55  3.000
 LPO  C5    C6   C1    106.80  3.000
 LPO  O29   C7   N8    121.40  3.000
 LPO  O29   C7   C5    120.03  3.000
 LPO  N8    C7   C5    118.52  3.000
 LPO  C31   N8   C30   115.39  3.000
 LPO  C31   N8   C7    124.73  3.000
 LPO  C30   N8   C7    119.13  3.000
 LPO  HO9   O9   C6    108.57  3.000
 LPO  C15   C10  C11   116.18  3.000
 LPO  C15   C10  C6    122.07  3.000
 LPO  C11   C10  C6    121.75  3.000
 LPO  H11   C11  N12   114.95  3.000
 LPO  H11   C11  C10   120.59  3.000
 LPO  N12   C11  C10   124.46  3.000
 LPO  C13   N12  C11   118.20  3.000
 LPO  O16   C13  C14   117.16  3.000
 LPO  O16   C13  N12   119.97  3.000
 LPO  C14   C13  N12   122.87  3.000
 LPO  H14   C14  C15   121.40  3.000
 LPO  H14   C14  C13   120.59  3.000
 LPO  C15   C14  C13   117.99  3.000
 LPO  H15   C15  C14   119.08  3.000
 LPO  H15   C15  C10   120.63  3.000
 LPO  C14   C15  C10   120.28  3.000
 LPO  C17   O16  C13   118.98  3.000
 LPO  H17A  C17  H17   107.85  3.000
 LPO  H17A  C17  C18   109.04  3.000
 LPO  H17   C17  C18   110.18  3.000
 LPO  H17A  C17  O16   111.04  3.000
 LPO  H17   C17  O16   111.00  3.000
 LPO  C18   C17  O16   107.72  3.000
 LPO  H18A  C18  H18   108.06  3.000
 LPO  H18A  C18  O19   110.67  3.000
 LPO  H18   C18  O19   110.91  3.000
 LPO  H18A  C18  C17   111.14  3.000
 LPO  H18   C18  C17   108.44  3.000
 LPO  O19   C18  C17   107.61  3.000
 LPO  C20   O19  C18   117.03  3.000
 LPO  C25   C20  C21   117.28  3.000
 LPO  C25   C20  O19   121.19  3.000
 LPO  C21   C20  O19   121.45  3.000
 LPO  CL27  C21  C22   119.93  3.000
 LPO  CL27  C21  C20   118.45  3.000
 LPO  C22   C21  C20   121.61  3.000
 LPO  H22   C22  C23   120.13  3.000
 LPO  H22   C22  C21   119.51  3.000
 LPO  C23   C22  C21   120.36  3.000
 LPO  C28   C23  C24   120.56  3.000
 LPO  C28   C23  C22   120.66  3.000
 LPO  C24   C23  C22   118.76  3.000
 LPO  H24   C24  C25   119.58  3.000
 LPO  H24   C24  C23   120.23  3.000
 LPO  C25   C24  C23   120.19  3.000
 LPO  CL26  C25  C24   119.92  3.000
 LPO  CL26  C25  C20   118.27  3.000
 LPO  C24   C25  C20   121.80  3.000
 LPO  H28B  C28  H28A  108.18  3.000
 LPO  H28B  C28  H28   107.48  3.000
 LPO  H28A  C28  H28   107.37  3.000
 LPO  H28B  C28  C23   111.44  3.000
 LPO  H28A  C28  C23   111.49  3.000
 LPO  H28   C28  C23   110.70  3.000
 LPO  H30A  C30  H30   106.98  3.000
 LPO  H30A  C30  C32   110.86  3.000
 LPO  H30   C30  C32   109.30  3.000
 LPO  H30A  C30  N8    108.77  3.000
 LPO  H30   C30  N8    108.48  3.000
 LPO  C32   C30  N8    112.28  3.000
 LPO  H31   C31  C39   115.17  3.000
 LPO  H31   C31  C38   116.24  3.000
 LPO  C39   C31  C38    59.63  3.000
 LPO  H31   C31  N8    114.57  3.000
 LPO  C39   C31  N8    119.08  3.000
 LPO  C38   C31  N8    121.20  3.000
 LPO  C37   C32  C33   117.17  3.000
 LPO  C37   C32  C30   123.97  3.000
 LPO  C33   C32  C30   118.86  3.000
 LPO  H33   C33  C34   119.02  3.000
 LPO  H33   C33  C32   118.05  3.000
 LPO  C34   C33  C32   122.93  3.000
 LPO  C41   C34  C35   120.86  3.000
 LPO  C41   C34  C33   121.31  3.000
 LPO  C35   C34  C33   117.82  3.000
 LPO  H35   C35  C36   118.56  3.000
 LPO  H35   C35  C34   120.57  3.000
 LPO  C36   C35  C34   120.87  3.000
 LPO  H36   C36  C37   120.11  3.000
 LPO  H36   C36  C35   120.12  3.000
 LPO  C37   C36  C35   119.77  3.000
 LPO  CL40  C37  C36   117.18  3.000
 LPO  CL40  C37  C32   121.42  3.000
 LPO  C36   C37  C32   121.40  3.000
 LPO  H38A  C38  H38   114.41  3.000
 LPO  H38A  C38  C39   119.72  3.000
 LPO  H38   C38  C39   116.99  3.000
 LPO  H38A  C38  C31   117.32  3.000
 LPO  H38   C38  C31   117.77  3.000
 LPO  C39   C38  C31    60.14  3.000
 LPO  H39A  C39  H39   114.30  3.000
 LPO  H39A  C39  C38   117.14  3.000
 LPO  H39   C39  C38   119.39  3.000
 LPO  H39A  C39  C31   118.21  3.000
 LPO  H39   C39  C31   117.20  3.000
 LPO  C38   C39  C31    60.23  3.000
 LPO  H41A  C41  H41   107.38  3.000
 LPO  H41A  C41  C42   109.23  3.000
 LPO  H41   C41  C42   108.70  3.000
 LPO  H41A  C41  C34   109.48  3.000
 LPO  H41   C41  C34   109.87  3.000
 LPO  C42   C41  C34   112.06  3.000
 LPO  H42A  C42  H42   106.55  3.000
 LPO  H42A  C42  O43   110.53  3.000
 LPO  H42   C42  O43   110.77  3.000
 LPO  H42A  C42  C41   109.95  3.000
 LPO  H42   C42  C41   110.36  3.000
 LPO  O43   C42  C41   108.68  3.000
 LPO  C44   O43  C42   112.82  3.000
 LPO  H44B  C44  H44A  108.28  3.000
 LPO  H44B  C44  H44   108.28  3.000
 LPO  H44A  C44  H44   107.86  3.000
 LPO  H44B  C44  O43   108.13  3.000
 LPO  H44A  C44  O43   111.79  3.000
 LPO  H44   C44  O43   112.37  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
 LPO  CONST_01  C13   N12  C11  C10     0.00   0.0  0
 LPO  CONST_02  C13   C14  C15  C10     0.00   0.0  0
 LPO  CONST_03  C14   C15  C10  C11     0.00   0.0  0
 LPO  CONST_04  C14   C13  N12  C11     0.00   0.0  0
 LPO  CONST_05  C15   C10  C11  N12     0.00   0.0  0
 LPO  CONST_06  C15   C14  C13  N12     0.00   0.0  0
 LPO  CONST_07  C23   C22  C21  C20     0.00   0.0  0
 LPO  CONST_08  C23   C24  C25  C20     0.00   0.0  0
 LPO  CONST_09  C24   C25  C20  C21     0.00   0.0  0
 LPO  CONST_10  C24   C23  C22  C21     0.00   0.0  0
 LPO  CONST_11  C25   C20  C21  C22     0.00   0.0  0
 LPO  CONST_12  C25   C24  C23  C22     0.00   0.0  0
 LPO  CONST_13  C35   C34  C33  C32     0.00   0.0  0
 LPO  CONST_14  C35   C36  C37  C32     0.00   0.0  0
 LPO  CONST_15  C36   C37  C32  C33     0.00   0.0  0
 LPO  CONST_16  C36   C35  C34  C33     0.00   0.0  0
 LPO  CONST_17  C37   C32  C33  C34     0.00   0.0  0
 LPO  CONST_18  C37   C36  C35  C34     0.00   0.0  0
 LPO  CONST_19  N12   C11  C10  C6    180.00   0.0  0
 LPO  CONST_20  C14   C15  C10  C6    180.00   0.0  0
 LPO  CONST_21  O16   C13  N12  C11   180.00   0.0  0
 LPO  CONST_22  O16   C13  C14  C15   180.00   0.0  0
 LPO  CONST_23  C22   C21  C20  O19   180.00   0.0  0
 LPO  CONST_24  C24   C25  C20  O19   180.00   0.0  0
 LPO  CONST_25  CL26  C25  C20  C21   180.00   0.0  0
 LPO  CONST_26  C28   C23  C22  C21   180.00   0.0  0
 LPO  CONST_27  CL27  C21  C22  C23   180.00   0.0  0
 LPO  CONST_28  CL26  C25  C24  C23   180.00   0.0  0
 LPO  CONST_29  CL27  C21  C20  C25   180.00   0.0  0
 LPO  CONST_30  C28   C23  C24  C25   180.00   0.0  0
 LPO  CONST_31  C34   C33  C32  C30   180.00   0.0  0
 LPO  CONST_32  C36   C37  C32  C30   180.00   0.0  0
 LPO  CONST_33  C41   C34  C33  C32   180.00   0.0  0
 LPO  CONST_34  CL40  C37  C32  C33   180.00   0.0  0
 LPO  CONST_35  CL40  C37  C36  C35   180.00   0.0  0
 LPO  CONST_36  C41   C34  C35  C36   180.00   0.0  0
 LPO  CONST_37  H11   C11  C10  C6      0.00   0.0  0
 LPO  CONST_38  H15   C15  C10  C6      0.00   0.0  0
 LPO  CONST_39  H14   C14  C15  C10   180.00   0.0  0
 LPO  CONST_40  H22   C22  C21  C20   180.00   0.0  0
 LPO  CONST_41  H24   C24  C25  C20   180.00   0.0  0
 LPO  CONST_42  H36   C36  C37  C32   180.00   0.0  0
 LPO  CONST_43  H35   C35  C34  C33   180.00   0.0  0
 LPO  CONST_44  H33   C33  C34  C35   180.00   0.0  0
 LPO  CONST_45  C31   N8   C7   C5      0.00   0.0  0
 LPO  CONST_46  C30   N8   C7   C5    180.00   0.0  0
 LPO  CONST_47  C31   N8   C7   O29   180.00   0.0  0
 LPO  CONST_48  C30   N8   C7   O29     0.00   0.0  0
 LPO  Var_01    C4    N3   C2   C1     59.98  30.0  1
 LPO  Var_02    C5    C4   N3   C2    -61.80  30.0  1
 LPO  Var_03    C6    C1   C2   N3    -57.08  30.0  1
 LPO  Var_04    C39   C38  C31  N8   -107.68  30.0  1
 LPO  Var_05    H39   C39  C38  C31  -106.39  30.0  1
 LPO  Var_06    C38   C31  N8   C7    -62.66  30.0  3
 LPO  Var_07    C33   C32  C30  N8     72.64  30.0  2
 LPO  Var_08    C21   C20  O19  C18    92.56  30.0  2
 LPO  Var_09    C32   C30  N8   C31    66.61  30.0  3
 LPO  Var_10    C42   C41  C34  C33   120.08  30.0  2
 LPO  Var_11    H28   C28  C23  C22    93.99  30.0  2
 LPO  Var_12    C18   C17  O16  C13  -162.44  30.0  3
 LPO  Var_13    O43   C42  C41  C34  -176.42  30.0  3
 LPO  Var_14    H18   C18  O19  C20    58.05  30.0  1
 LPO  Var_15    O19   C18  C17  O16    65.41  30.0  3
 LPO  Var_16    H44   C44  O43  C42   -58.76  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
 LPO  chir_01  C5   C4   C6   C7   negativ
 LPO  chir_02  C6   C10  C5   C1   positiv
 LPO  chir_03  C31  N8   C38  C39  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
 LPO  plan-1  C6    0.020
 LPO  plan-1  C10   0.020
 LPO  plan-1  C11   0.020
 LPO  plan-1  N12   0.020
 LPO  plan-1  C13   0.020
 LPO  plan-1  C14   0.020
 LPO  plan-1  C15   0.020
 LPO  plan-1  O16   0.020
 LPO  plan-1  H11   0.020
 LPO  plan-1  H14   0.020
 LPO  plan-1  H15   0.020
 LPO  plan-2  O19   0.020
 LPO  plan-2  C20   0.020
 LPO  plan-2  C21   0.020
 LPO  plan-2  C22   0.020
 LPO  plan-2  C23   0.020
 LPO  plan-2  C24   0.020
 LPO  plan-2  C25   0.020
 LPO  plan-2  CL26  0.020
 LPO  plan-2  CL27  0.020
 LPO  plan-2  C28   0.020
 LPO  plan-2  H22   0.020
 LPO  plan-2  H24   0.020
 LPO  plan-3  C30   0.020
 LPO  plan-3  C32   0.020
 LPO  plan-3  C33   0.020
 LPO  plan-3  C34   0.020
 LPO  plan-3  C35   0.020
 LPO  plan-3  C36   0.020
 LPO  plan-3  C37   0.020
 LPO  plan-3  CL40  0.020
 LPO  plan-3  C41   0.020
 LPO  plan-3  H33   0.020
 LPO  plan-3  H35   0.020
 LPO  plan-3  H36   0.020
 LPO  plan-4  C5    0.020
 LPO  plan-4  C7    0.020
 LPO  plan-4  N8    0.020
 LPO  plan-4  O29   0.020
 LPO  plan-4  C30   0.020
 LPO  plan-4  C31   0.020

