# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 08:39:52 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: (3R,4S)-N-[2-chloro-5-(3-methoxypropyl)benzyl]-N-cyclopropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}piperidine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)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
 LPN  LPN  (3R,4S)-N-[2-chloro-5-(3-methoxypropyl)benzyl]-N-cyclopropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}piperidine-3-carboxamide  ligand  85  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_LPN
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
 LPN  CL1   CL  CL    0  -0.079  -4.1252  -1.6274   1.6828
 LPN  C2    C   CR6   0  -0.127  -4.9783  -0.4957   0.6966
 LPN  C3    C   CR6   0   0.500  -4.3632  -0.0261  -0.4620
 LPN  C4    C   CR16  0  -0.260  -6.2212  -0.0387   1.0961
 LPN  O5    O   O2    0  -0.472  -3.1229  -0.4088  -0.8092
 LPN  C6    C   CR6   0  -0.126  -5.0542   0.9236  -1.2074
 LPN  C7    C   CR6   0   0.076  -6.8938   0.9188   0.3427
 LPN  C8    C   CH2   0  -0.194  -2.9855  -1.6338  -1.5263
 LPN  CL9   CL  CL    0  -0.091  -4.3069   1.5451  -2.6360
 LPN  C10   C   CR16  0  -0.268  -6.2954   1.3980  -0.8169
 LPN  C11   C   CH3   0  -0.720  -8.2150   1.4569   0.8063
 LPN  C12   C   CH2   0  -0.216  -1.5271  -2.0107  -1.5095
 LPN  O13   O   O2    0  -0.473  -1.1602  -2.2552  -0.1688
 LPN  C14   C   CR6   0   0.371   0.1357  -2.1622   0.1961
 LPN  C15   C   CR16  0  -0.319   0.3793  -2.0075   1.5596
 LPN  C16   C   CR16  0  -0.340   1.2115  -2.2257  -0.6817
 LPN  C17   C   CR16  0  -0.307   1.6764  -1.9149   2.0256
 LPN  C18   C   CR16  0  -0.303   2.5099  -2.1385  -0.1899
 LPN  C19   C   CR6   0   0.164   2.7717  -1.9794   1.1651
 LPN  C20   C   CH1   0  -0.285   4.1658  -1.9265   1.7373
 LPN  C21   C   CH1   0  -0.414   5.1539  -1.0838   0.9172
 LPN  C22   C   CH2   0  -0.423   4.7497  -3.3292   1.9332
 LPN  C23   C   C     0   0.618   4.6233   0.3265   0.7559
 LPN  C24   C   CH2   0  -0.292   6.5144  -1.0680   1.6430
 LPN  C25   C   CH2   0  -0.318   6.1336  -3.2564   2.5724
 LPN  O26   O   O     0  -0.498   4.2440   0.9411   1.7443
 LPN  N27   N   NT    0  -0.459   4.5955   0.8830  -0.4858
 LPN  N28   N   NH1   0  -0.574   7.0634  -2.3888   1.8683
 LPN  C29   C   CH1   0  -0.115   5.0279   0.1926  -1.6655
 LPN  C30   C   CH2   0  -0.418   3.8658   2.1316  -0.6781
 LPN  C31   C   CH2   0  -0.489   6.4644  -0.2088  -1.8217
 LPN  C32   C   CH2   0  -0.490   5.9094   0.9092  -2.6373
 LPN  C33   C   CR6   0   0.250   2.4094   1.9112  -1.0133
 LPN  C34   C   CR6   0  -0.148   1.9101   1.8839  -2.3108
 LPN  C35   C   CR16  0  -0.379   1.4925   1.7265   0.0235
 LPN  CL36  CL  CL    0  -0.135   2.9445   2.1537  -3.6848
 LPN  C37   C   CR16  0  -0.181   0.5626   1.6669  -2.5657
 LPN  C38   C   CR6   0   0.188   0.1381   1.5182  -0.1947
 LPN  C39   C   CR16  0  -0.334  -0.3142   1.4846  -1.5128
 LPN  C40   C   CH2   0  -0.521  -0.8164   1.3602   0.9558
 LPN  C41   C   CH2   0  -0.466  -1.9012   2.4359   0.9790
 LPN  C42   C   CH2   0  -0.119  -2.8472   2.2364   2.1455
 LPN  O43   O   O2    0  -0.483  -3.8707   3.1979   2.0909
 LPN  C44   C   CH3   0  -0.396  -4.8442   3.0078   3.0823
 LPN  H4    H   HCR6  0   0.280  -6.6634  -0.4210   2.0073
 LPN  H8    H   HCH2  0   0.238  -3.5931  -2.4221  -1.0726
 LPN  H8A   H   HCH2  0   0.240  -3.3106  -1.5093  -2.5637
 LPN  H10   H   HCR6  0   0.278  -6.7965   2.1438  -1.4203
 LPN  H11   H   HCH3  0   0.254  -8.0686   2.2364   1.5565
 LPN  H11A  H   HCH3  0   0.251  -8.7804   1.8945  -0.0148
 LPN  H11B  H   HCH3  0   0.252  -8.8248   0.6782   1.2628
 LPN  H12   H   HCH2  0   0.239  -1.3875  -2.9001  -2.1342
 LPN  H12A  H   HCH2  0   0.237  -0.9258  -1.2037  -1.9396
 LPN  H15   H   HCR6  0   0.250  -0.4575  -1.9437   2.2440
 LPN  H16   H   HCR6  0   0.264   1.0632  -2.3465  -1.7468
 LPN  H17   H   HCR6  0   0.239   1.8429  -1.7840   3.0890
 LPN  H18   H   HCR6  0   0.235   3.3237  -2.2002  -0.9028
 LPN  H20   H   HCH1  0   0.234   4.0883  -1.4642   2.7275
 LPN  H21   H   HCH1  0   0.265   5.3076  -1.5623  -0.0513
 LPN  H22   H   HCH2  0   0.234   4.0814  -3.9204   2.5654
 LPN  H22A  H   HCH2  0   0.219   4.8079  -3.8453   0.9681
 LPN  H24   H   HCH2  0   0.246   7.2421  -0.4812   1.0789
 LPN  H24A  H   HCH2  0   0.227   6.3918  -0.5713   2.6108
 LPN  H25   H   HCH2  0   0.218   6.0319  -2.8842   3.5980
 LPN  H25A  H   HCH2  0   0.238   6.5729  -4.2531   2.6454
 LPN  HN28  H   HNH1  0   0.341   7.2991  -2.8080   0.9762
 LPN  H29   H   HCH1  0   0.269   4.2917  -0.4743  -2.1064
 LPN  H30   H   HCH2  0   0.278   3.9367   2.7187   0.2346
 LPN  H30A  H   HCH2  0   0.266   4.3626   2.7039  -1.4592
 LPN  H31   H   HCH2  0   0.261   7.1516   0.0546  -1.0283
 LPN  H31A  H   HCH2  0   0.261   6.6693  -1.1617  -2.2925
 LPN  H32   H   HCH2  0   0.259   5.7145   0.7487  -3.6886
 LPN  H32A  H   HCH2  0   0.259   6.2286   1.9135  -2.3888
 LPN  H35   H   HCR6  0   0.245   1.8623   1.7497   1.0407
 LPN  H37   H   HCR6  0   0.269   0.2006   1.6477  -3.5851
 LPN  H39   H   HCR6  0   0.254  -1.3623   1.3146  -1.7241
 LPN  H40   H   HCH2  0   0.263  -1.2913   0.3781   0.9026
 LPN  H40A  H   HCH2  0   0.236  -0.2535   1.3807   1.8924
 LPN  H41   H   HCH2  0   0.232  -1.4410   3.4269   1.0351
 LPN  H41A  H   HCH2  0   0.225  -2.4760   2.4038   0.0491
 LPN  H42   H   HCH2  0   0.189  -3.2677   1.2211   2.1066
 LPN  H42A  H   HCH2  0   0.193  -2.2948   2.3076   3.0954
 LPN  H44   H   HCH3  0   0.203  -5.3341   2.0303   2.9936
 LPN  H44A  H   HCH3  0   0.200  -4.4267   3.0817   4.0943
 LPN  H44B  H   HCH3  0   0.229  -5.6025   3.7821   2.9674

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
 LPN  CL1  C2    single    1.727  0.020  1.727
 LPN  C2   C3    aromatic  1.393  0.020  1.393
 LPN  C2   C4    aromatic  1.383  0.020  1.383
 LPN  C3   O5    single    1.344  0.020  1.344
 LPN  C3   C6    aromatic  1.391  0.020  1.391
 LPN  C4   C7    aromatic  1.392  0.020  1.392
 LPN  O5   C8    single    1.426  0.020  1.426
 LPN  C6   CL9   single    1.728  0.020  1.728
 LPN  C6   C10   aromatic  1.385  0.020  1.385
 LPN  C7   C10   aromatic  1.390  0.020  1.390
 LPN  C7   C11   single    1.500  0.020  1.500
 LPN  C8   C12   single    1.506  0.020  1.506
 LPN  C12  O13   single    1.411  0.020  1.411
 LPN  O13  C14   single    1.349  0.020  1.349
 LPN  C14  C15   aromatic  1.394  0.020  1.394
 LPN  C14  C16   aromatic  1.390  0.020  1.390
 LPN  C15  C17   aromatic  1.381  0.020  1.381
 LPN  C16  C18   aromatic  1.391  0.020  1.391
 LPN  C17  C19   aromatic  1.394  0.020  1.394
 LPN  C18  C19   aromatic  1.389  0.020  1.389
 LPN  C19  C20   single    1.508  0.020  1.508
 LPN  C20  C21   single    1.536  0.020  1.536
 LPN  C20  C22   single    1.532  0.020  1.532
 LPN  C21  C23   single    1.515  0.020  1.515
 LPN  C21  C24   single    1.542  0.020  1.542
 LPN  C22  C25   single    1.526  0.020  1.526
 LPN  C23  O26   double    1.224  0.020  1.224
 LPN  C23  N27   single    1.361  0.020  1.361
 LPN  C24  N28   single    1.448  0.020  1.448
 LPN  C25  N28   single    1.454  0.020  1.454
 LPN  N27  C29   single    1.434  0.020  1.434
 LPN  N27  C30   single    1.459  0.020  1.459
 LPN  C29  C31   single    1.500  0.020  1.500
 LPN  C29  C32   single    1.495  0.020  1.495
 LPN  C30  C33   single    1.511  0.020  1.511
 LPN  C31  C32   single    1.491  0.020  1.491
 LPN  C33  C34   aromatic  1.391  0.020  1.391
 LPN  C33  C35   aromatic  1.396  0.020  1.396
 LPN  C34  CL36  single    1.741  0.020  1.741
 LPN  C34  C37   aromatic  1.388  0.020  1.388
 LPN  C35  C38   aromatic  1.388  0.020  1.388
 LPN  C37  C39   aromatic  1.382  0.020  1.382
 LPN  C38  C39   aromatic  1.394  0.020  1.394
 LPN  C38  C40   single    1.503  0.020  1.503
 LPN  C40  C41   single    1.528  0.020  1.528
 LPN  C41  C42   single    1.515  0.020  1.515
 LPN  C42  O43   single    1.405  0.020  1.405
 LPN  O43  C44   single    1.402  0.020  1.402
 LPN  C4   H4    single    0.930  0.020  1.080
 LPN  C8   H8    single    0.970  0.020  1.090
 LPN  C8   H8A   single    0.970  0.020  1.090
 LPN  C10  H10   single    0.930  0.020  1.080
 LPN  C11  H11   single    0.970  0.020  1.090
 LPN  C11  H11A  single    0.970  0.020  1.090
 LPN  C11  H11B  single    0.970  0.020  1.090
 LPN  C12  H12   single    0.970  0.020  1.090
 LPN  C12  H12A  single    0.970  0.020  1.090
 LPN  C15  H15   single    0.930  0.020  1.080
 LPN  C16  H16   single    0.930  0.020  1.080
 LPN  C17  H17   single    0.930  0.020  1.080
 LPN  C18  H18   single    0.930  0.020  1.080
 LPN  C20  H20   single    0.970  0.020  1.090
 LPN  C21  H21   single    0.970  0.020  1.090
 LPN  C22  H22   single    0.970  0.020  1.090
 LPN  C22  H22A  single    0.970  0.020  1.090
 LPN  C24  H24   single    0.970  0.020  1.090
 LPN  C24  H24A  single    0.970  0.020  1.090
 LPN  C25  H25   single    0.970  0.020  1.090
 LPN  C25  H25A  single    0.970  0.020  1.090
 LPN  N28  HN28  single    0.890  0.020  1.040
 LPN  C29  H29   single    0.970  0.020  1.090
 LPN  C30  H30   single    0.970  0.020  1.090
 LPN  C30  H30A  single    0.970  0.020  1.090
 LPN  C31  H31   single    0.970  0.020  1.090
 LPN  C31  H31A  single    0.970  0.020  1.090
 LPN  C32  H32   single    0.970  0.020  1.090
 LPN  C32  H32A  single    0.970  0.020  1.090
 LPN  C35  H35   single    0.930  0.020  1.080
 LPN  C37  H37   single    0.930  0.020  1.080
 LPN  C39  H39   single    0.930  0.020  1.080
 LPN  C40  H40   single    0.970  0.020  1.090
 LPN  C40  H40A  single    0.970  0.020  1.090
 LPN  C41  H41   single    0.970  0.020  1.090
 LPN  C41  H41A  single    0.970  0.020  1.090
 LPN  C42  H42   single    0.970  0.020  1.090
 LPN  C42  H42A  single    0.970  0.020  1.090
 LPN  C44  H44   single    0.970  0.020  1.090
 LPN  C44  H44A  single    0.970  0.020  1.090
 LPN  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
 LPN  C4    C2   C3    121.70  3.000
 LPN  C4    C2   CL1   119.71  3.000
 LPN  C3    C2   CL1   118.54  3.000
 LPN  C6    C3   O5    120.97  3.000
 LPN  C6    C3   C2    117.16  3.000
 LPN  O5    C3   C2    121.76  3.000
 LPN  H4    C4   C7    120.09  3.000
 LPN  H4    C4   C2    119.57  3.000
 LPN  C7    C4   C2    120.34  3.000
 LPN  C8    O5   C3    117.61  3.000
 LPN  C10   C6   CL9   119.84  3.000
 LPN  C10   C6   C3    121.86  3.000
 LPN  CL9   C6   C3    118.28  3.000
 LPN  C11   C7   C10   120.89  3.000
 LPN  C11   C7   C4    120.34  3.000
 LPN  C10   C7   C4    118.73  3.000
 LPN  H8A   C8   H8    108.07  3.000
 LPN  H8A   C8   C12   109.06  3.000
 LPN  H8    C8   C12   110.66  3.000
 LPN  H8A   C8   O5    110.51  3.000
 LPN  H8    C8   O5    110.92  3.000
 LPN  C12   C8   O5    107.61  3.000
 LPN  H10   C10  C7    120.22  3.000
 LPN  H10   C10  C6    119.59  3.000
 LPN  C7    C10  C6    120.20  3.000
 LPN  H11B  C11  H11A  108.22  3.000
 LPN  H11B  C11  H11   107.30  3.000
 LPN  H11A  C11  H11   107.51  3.000
 LPN  H11B  C11  C7    111.48  3.000
 LPN  H11A  C11  C7    111.63  3.000
 LPN  H11   C11  C7    110.51  3.000
 LPN  H12A  C12  H12   107.73  3.000
 LPN  H12A  C12  O13   110.99  3.000
 LPN  H12   C12  O13   111.59  3.000
 LPN  H12A  C12  C8    110.06  3.000
 LPN  H12   C12  C8    108.67  3.000
 LPN  O13   C12  C8    107.79  3.000
 LPN  C14   O13  C12   119.64  3.000
 LPN  C16   C14  C15   119.18  3.000
 LPN  C16   C14  O13   124.70  3.000
 LPN  C15   C14  O13   116.11  3.000
 LPN  H15   C15  C17   120.56  3.000
 LPN  H15   C15  C14   119.32  3.000
 LPN  C17   C15  C14   120.11  3.000
 LPN  H16   C16  C18   118.88  3.000
 LPN  H16   C16  C14   121.37  3.000
 LPN  C18   C16  C14   119.75  3.000
 LPN  H17   C17  C19   119.35  3.000
 LPN  H17   C17  C15   118.89  3.000
 LPN  C19   C17  C15   121.75  3.000
 LPN  H18   C18  C19   120.44  3.000
 LPN  H18   C18  C16   117.69  3.000
 LPN  C19   C18  C16   121.86  3.000
 LPN  C20   C19  C18   123.26  3.000
 LPN  C20   C19  C17   119.37  3.000
 LPN  C18   C19  C17   117.33  3.000
 LPN  H20   C20  C22   107.32  3.000
 LPN  H20   C20  C21   107.26  3.000
 LPN  C22   C20  C21   108.99  3.000
 LPN  H20   C20  C19   107.00  3.000
 LPN  C22   C20  C19   111.64  3.000
 LPN  C21   C20  C19   114.29  3.000
 LPN  H21   C21  C24   107.33  3.000
 LPN  H21   C21  C23   111.28  3.000
 LPN  C24   C21  C23   110.46  3.000
 LPN  H21   C21  C20   108.90  3.000
 LPN  C24   C21  C20   108.78  3.000
 LPN  C23   C21  C20   110.01  3.000
 LPN  H22A  C22  H22   106.67  3.000
 LPN  H22A  C22  C25   110.06  3.000
 LPN  H22   C22  C25   109.75  3.000
 LPN  H22A  C22  C20   109.81  3.000
 LPN  H22   C22  C20   109.64  3.000
 LPN  C25   C22  C20   110.82  3.000
 LPN  N27   C23  O26   121.67  3.000
 LPN  N27   C23  C21   119.00  3.000
 LPN  O26   C23  C21   119.33  3.000
 LPN  H24A  C24  H24   106.71  3.000
 LPN  H24A  C24  N28   108.59  3.000
 LPN  H24   C24  N28   108.54  3.000
 LPN  H24A  C24  C21   108.78  3.000
 LPN  H24   C24  C21   110.51  3.000
 LPN  N28   C24  C21   113.48  3.000
 LPN  H25A  C25  H25   106.55  3.000
 LPN  H25A  C25  N28   108.66  3.000
 LPN  H25   C25  N28   108.06  3.000
 LPN  H25A  C25  C22   110.45  3.000
 LPN  H25   C25  C22   108.91  3.000
 LPN  N28   C25  C22   113.93  3.000
 LPN  C30   N27  C29   117.03  3.000
 LPN  C30   N27  C23   118.71  3.000
 LPN  C29   N27  C23   123.21  3.000
 LPN  HN28  N28  C25   109.16  3.000
 LPN  HN28  N28  C24   109.18  3.000
 LPN  C25   N28  C24   112.17  3.000
 LPN  H29   C29  C32   115.46  3.000
 LPN  H29   C29  C31   116.26  3.000
 LPN  C32   C29  C31    59.72  3.000
 LPN  H29   C29  N27   115.15  3.000
 LPN  C32   C29  N27   118.81  3.000
 LPN  C31   C29  N27   120.23  3.000
 LPN  H30A  C30  H30   106.78  3.000
 LPN  H30A  C30  C33   110.95  3.000
 LPN  H30   C30  C33   109.14  3.000
 LPN  H30A  C30  N27   108.44  3.000
 LPN  H30   C30  N27   108.59  3.000
 LPN  C33   C30  N27   112.74  3.000
 LPN  H31A  C31  H31   114.39  3.000
 LPN  H31A  C31  C32   119.51  3.000
 LPN  H31   C31  C32   117.06  3.000
 LPN  H31A  C31  C29   117.53  3.000
 LPN  H31   C31  C29   117.82  3.000
 LPN  C32   C31  C29    59.98  3.000
 LPN  H32A  C32  H32   114.46  3.000
 LPN  H32A  C32  C31   117.40  3.000
 LPN  H32   C32  C31   119.19  3.000
 LPN  H32A  C32  C29   117.98  3.000
 LPN  H32   C32  C29   117.04  3.000
 LPN  C31   C32  C29    60.30  3.000
 LPN  C35   C33  C34   117.03  3.000
 LPN  C35   C33  C30   119.18  3.000
 LPN  C34   C33  C30   123.79  3.000
 LPN  C37   C34  CL36  117.13  3.000
 LPN  C37   C34  C33   121.52  3.000
 LPN  CL36  C34  C33   121.34  3.000
 LPN  H35   C35  C38   118.98  3.000
 LPN  H35   C35  C33   118.07  3.000
 LPN  C38   C35  C33   122.96  3.000
 LPN  H37   C37  C39   120.20  3.000
 LPN  H37   C37  C34   120.03  3.000
 LPN  C39   C37  C34   119.77  3.000
 LPN  C40   C38  C39   121.01  3.000
 LPN  C40   C38  C35   121.01  3.000
 LPN  C39   C38  C35   117.97  3.000
 LPN  H39   C39  C38   120.16  3.000
 LPN  H39   C39  C37   119.09  3.000
 LPN  C38   C39  C37   120.75  3.000
 LPN  H40A  C40  H40   106.41  3.000
 LPN  H40A  C40  C41   109.84  3.000
 LPN  H40   C40  C41   108.97  3.000
 LPN  H40A  C40  C38   109.09  3.000
 LPN  H40   C40  C38   109.47  3.000
 LPN  C41   C40  C38   112.86  3.000
 LPN  H41A  C41  H41   106.93  3.000
 LPN  H41A  C41  C42   108.82  3.000
 LPN  H41   C41  C42   110.03  3.000
 LPN  H41A  C41  C40   109.85  3.000
 LPN  H41   C41  C40   109.86  3.000
 LPN  C42   C41  C40   111.24  3.000
 LPN  H42A  C42  H42   106.38  3.000
 LPN  H42A  C42  O43   110.77  3.000
 LPN  H42   C42  O43   110.60  3.000
 LPN  H42A  C42  C41   110.02  3.000
 LPN  H42   C42  C41   109.46  3.000
 LPN  O43   C42  C41   109.56  3.000
 LPN  C44   O43  C42   112.67  3.000
 LPN  H44B  C44  H44A  108.31  3.000
 LPN  H44B  C44  H44   108.29  3.000
 LPN  H44A  C44  H44   107.73  3.000
 LPN  H44B  C44  O43   108.19  3.000
 LPN  H44A  C44  O43   112.26  3.000
 LPN  H44   C44  O43   111.94  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
 LPN  CONST_01  C10   C6   C3   C2       0.00   0.0  0
 LPN  CONST_02  C10   C7   C4   C2       0.00   0.0  0
 LPN  CONST_03  C7    C4   C2   C3       0.00   0.0  0
 LPN  CONST_04  C7    C10  C6   C3       0.00   0.0  0
 LPN  CONST_05  C6    C3   C2   C4       0.00   0.0  0
 LPN  CONST_06  C6    C10  C7   C4       0.00   0.0  0
 LPN  CONST_07  C19   C17  C15  C14      0.00   0.0  0
 LPN  CONST_08  C19   C18  C16  C14      0.00   0.0  0
 LPN  CONST_09  C18   C16  C14  C15      0.00   0.0  0
 LPN  CONST_10  C18   C19  C17  C15      0.00   0.0  0
 LPN  CONST_11  C17   C15  C14  C16      0.00   0.0  0
 LPN  CONST_12  C17   C19  C18  C16      0.00   0.0  0
 LPN  CONST_13  C39   C37  C34  C33      0.00   0.0  0
 LPN  CONST_14  C39   C38  C35  C33      0.00   0.0  0
 LPN  CONST_15  C38   C35  C33  C34      0.00   0.0  0
 LPN  CONST_16  C38   C39  C37  C34      0.00   0.0  0
 LPN  CONST_17  C37   C34  C33  C35      0.00   0.0  0
 LPN  CONST_18  C37   C39  C38  C35      0.00   0.0  0
 LPN  CONST_19  C20   C19  C17  C15    180.00   0.0  0
 LPN  CONST_20  C20   C19  C18  C16    180.00   0.0  0
 LPN  CONST_21  C6    C3   C2   CL1    180.00   0.0  0
 LPN  CONST_22  C7    C4   C2   CL1    180.00   0.0  0
 LPN  CONST_23  CL9   C6   C3   C2     180.00   0.0  0
 LPN  CONST_24  C11   C7   C4   C2     180.00   0.0  0
 LPN  CONST_25  O5    C3   C2   C4     180.00   0.0  0
 LPN  CONST_26  C10   C6   C3   O5     180.00   0.0  0
 LPN  CONST_27  C11   C7   C10  C6     180.00   0.0  0
 LPN  CONST_28  CL9   C6   C10  C7     180.00   0.0  0
 LPN  CONST_29  C17   C15  C14  O13    180.00   0.0  0
 LPN  CONST_30  C18   C16  C14  O13    180.00   0.0  0
 LPN  CONST_31  C37   C34  C33  C30    180.00   0.0  0
 LPN  CONST_32  C38   C35  C33  C30    180.00   0.0  0
 LPN  CONST_33  C40   C38  C35  C33    180.00   0.0  0
 LPN  CONST_34  CL36  C34  C33  C35    180.00   0.0  0
 LPN  CONST_35  C39   C37  C34  CL36   180.00   0.0  0
 LPN  CONST_36  C40   C38  C39  C37    180.00   0.0  0
 LPN  CONST_37  H4    C4   C2   C3     180.00   0.0  0
 LPN  CONST_38  H10   C10  C6   C3     180.00   0.0  0
 LPN  CONST_39  H17   C17  C15  C14    180.00   0.0  0
 LPN  CONST_40  H18   C18  C16  C14    180.00   0.0  0
 LPN  CONST_41  H16   C16  C14  C15    180.00   0.0  0
 LPN  CONST_42  H15   C15  C14  C16    180.00   0.0  0
 LPN  CONST_43  H37   C37  C34  C33    180.00   0.0  0
 LPN  CONST_44  H35   C35  C33  C34    180.00   0.0  0
 LPN  CONST_45  H39   C39  C37  C34    180.00   0.0  0
 LPN  CONST_46  C29   N27  C23  C21      0.00   0.0  0
 LPN  CONST_47  C30   N27  C23  C21    180.00   0.0  0
 LPN  CONST_48  C29   N27  C23  O26    180.00   0.0  0
 LPN  CONST_49  C30   N27  C23  O26      0.00   0.0  0
 LPN  Var_01    N28   C25  C22  C20    -53.44  30.0  1
 LPN  Var_02    C25   N28  C24  C21    -54.54  30.0  1
 LPN  Var_03    C24   N28  C25  C22     52.23  30.0  1
 LPN  Var_04    C32   C31  C29  N27   -107.80  30.0  1
 LPN  Var_05    H32   C32  C31  C29   -106.31  30.0  1
 LPN  Var_06    C15   C14  O13  C12    161.00  30.0  2
 LPN  Var_07    C31   C29  N27  C23    -64.63  30.0  3
 LPN  Var_08    C34   C33  C30  N27    -95.30  30.0  2
 LPN  Var_09    C33   C30  N27  C29     80.34  30.0  3
 LPN  Var_10    C41   C40  C38  C35    119.16  30.0  2
 LPN  Var_11    H11   C11  C7   C4      81.27  30.0  2
 LPN  Var_12    C12   C8   O5   C3    -166.68  30.0  3
 LPN  Var_13    C42   C41  C40  C38    179.59  30.0  3
 LPN  Var_14    H12   C12  O13  C14     83.31  30.0  1
 LPN  Var_15    O13   C12  C8   O5      64.11  30.0  3
 LPN  Var_16    O43   C42  C41  C40   -176.78  30.0  3
 LPN  Var_17    H44   C44  O43  C42    -60.21  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
 LPN  chir_01  C20  C19  C21  C22  positiv
 LPN  chir_02  C21  C20  C23  C24  negativ
 LPN  chir_03  C29  N27  C31  C32  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
 LPN  plan-1  CL1   0.020
 LPN  plan-1  C2    0.020
 LPN  plan-1  C3    0.020
 LPN  plan-1  C4    0.020
 LPN  plan-1  O5    0.020
 LPN  plan-1  C6    0.020
 LPN  plan-1  C7    0.020
 LPN  plan-1  CL9   0.020
 LPN  plan-1  C10   0.020
 LPN  plan-1  C11   0.020
 LPN  plan-1  H4    0.020
 LPN  plan-1  H10   0.020
 LPN  plan-2  O13   0.020
 LPN  plan-2  C14   0.020
 LPN  plan-2  C15   0.020
 LPN  plan-2  C16   0.020
 LPN  plan-2  C17   0.020
 LPN  plan-2  C18   0.020
 LPN  plan-2  C19   0.020
 LPN  plan-2  C20   0.020
 LPN  plan-2  H15   0.020
 LPN  plan-2  H16   0.020
 LPN  plan-2  H17   0.020
 LPN  plan-2  H18   0.020
 LPN  plan-3  C21   0.020
 LPN  plan-3  C23   0.020
 LPN  plan-3  O26   0.020
 LPN  plan-3  N27   0.020
 LPN  plan-3  C29   0.020
 LPN  plan-3  C30   0.020
 LPN  plan-4  C30   0.020
 LPN  plan-4  C33   0.020
 LPN  plan-4  C34   0.020
 LPN  plan-4  C35   0.020
 LPN  plan-4  CL36  0.020
 LPN  plan-4  C37   0.020
 LPN  plan-4  C38   0.020
 LPN  plan-4  C39   0.020
 LPN  plan-4  C40   0.020
 LPN  plan-4  H35   0.020
 LPN  plan-4  H37   0.020
 LPN  plan-4  H39   0.020

