# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 13:21:00 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]1CN(CCOc2ccc(OC)c(OC)c2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4
#
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
 3JP  3JP  (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one  ligand  69  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3JP
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
 3JP  CAC  C   CH3   0  -0.438  -6.4195   0.2212  -3.4300
 3JP  OAW  O   O2    0  -0.463  -7.0414   0.9159  -2.3682
 3JP  CBE  C   CR6   0   0.328  -6.5412   0.7668  -1.1293
 3JP  CAO  C   CR16  0  -0.488  -5.4580  -0.0295  -0.8124
 3JP  CBD  C   CR6   0   0.291  -7.2016   1.4933  -0.1138
 3JP  OAV  O   O2    0  -0.469  -8.2500   2.2450  -0.5168
 3JP  CAB  C   CH3   0  -0.435  -8.9375   2.9888   0.4650
 3JP  CAK  C   CR16  0  -0.372  -6.7436   1.3870   1.1831
 3JP  CAJ  C   CR16  0  -0.400  -5.6493   0.5782   1.5092
 3JP  CBB  C   CR6   0   0.400  -5.0079  -0.1291   0.5107
 3JP  OAX  O   O2    0  -0.478  -3.9469  -0.9440   0.6994
 3JP  CAQ  C   CH2   0  -0.176  -3.4065  -1.0704   1.9989
 3JP  CAT  C   CH2   0  -0.365  -2.1866  -1.9650   1.9154
 3JP  NBI  N   NT    0  -0.444  -1.1113  -1.4201   1.0973
 3JP  C    C   C     0   0.588  -0.3058  -0.5046   1.6805
 3JP  O    O   O     0  -0.491  -0.4607  -0.1450   2.8396
 3JP  CAU  C   CH2   0  -0.340  -1.1454  -1.7102  -0.3367
 3JP  CBF  C   CH1   0  -0.225   0.0938  -2.3706  -0.9380
 3JP  CAI  C   CH2   0  -0.415   0.4814  -3.6639  -0.2213
 3JP  CAA  C   CH3   0  -0.679  -0.5935  -4.7430  -0.2609
 3JP  CBH  C   CH1   0  -0.096   1.2835  -1.4156  -1.0800
 3JP  CAS  C   CH2   0  -0.466   1.0351  -0.2487  -2.0638
 3JP  CAP  C   CH2   0  -0.436   1.1860   1.1179  -1.4106
 3JP  CB   C   CH2   0  -0.475   0.3597   1.1766  -0.1381
 3JP  CA   C   CH1   0  -0.225   0.8351   0.1055   0.8710
 3JP  N    N   N     0  -0.590   1.6639  -0.9181   0.2438
 3JP  SBK  S   S     0   1.378   3.1257  -1.2573   0.8975
 3JP  OAE  O   OS    0  -0.634   3.0125  -1.1090   2.3376
 3JP  OAF  O   OS    0  -0.632   3.6012  -2.5050   0.3290
 3JP  CBC  C   CR6   0  -0.176   4.2115   0.0264   0.3144
 3JP  CAM  C   CR16  0  -0.206   4.3969   1.1612   1.0877
 3JP  CAZ  C   CR6   0  -0.028   5.1743   2.1841   0.5669
 3JP  CLA  CL  CL    0  -0.089   5.4261   3.6103   1.5024
 3JP  CAL  C   CR16  0  -0.155   5.7598   2.0880  -0.6847
 3JP  CBA  C   CR6   0  -0.030   5.5594   0.9303  -1.4215
 3JP  CLB  CL  CL    0  -0.088   6.2922   0.7909  -2.9758
 3JP  CAN  C   CR16  0  -0.203   4.7909  -0.1151  -0.9387
 3JP  H1   H   HCH3  0   0.229  -5.3772   0.5240  -3.5610
 3JP  H2   H   HCH3  0   0.229  -6.4551  -0.8621  -3.2865
 3JP  H3   H   HCH3  0   0.261  -6.9737   0.4741  -4.3305
 3JP  H4   H   HCR6  0   0.285  -4.9364  -0.5931  -1.5749
 3JP  H5   H   HCH3  0   0.224  -9.3736   2.3470   1.2361
 3JP  H6   H   HCH3  0   0.224  -8.2899   3.7250   0.9500
 3JP  H7   H   HCH3  0   0.257  -9.7397   3.5143  -0.0474
 3JP  H8   H   HCR6  0   0.282  -7.2263   1.9318   1.9829
 3JP  H9   H   HCR6  0   0.275  -5.3354   0.5265   2.5421
 3JP  H10  H   HCH2  0   0.231  -3.1343  -0.0915   2.4057
 3JP  H11  H   HCH2  0   0.232  -4.1330  -1.5258   2.6822
 3JP  H12  H   HCH2  0   0.271  -1.8236  -2.1421   2.9269
 3JP  H13  H   HCH2  0   0.264  -2.4666  -2.9377   1.5108
 3JP  H14  H   HCH2  0   0.278  -1.9823  -2.3868  -0.4906
 3JP  H15  H   HCH2  0   0.261  -1.4132  -0.8138  -0.8994
 3JP  H16  H   HCH1  0   0.252  -0.1993  -2.6304  -1.9625
 3JP  H17  H   HCH2  0   0.231   1.3866  -4.0583  -0.6893
 3JP  H18  H   HCH2  0   0.221   0.7468  -3.4520   0.8174
 3JP  H19  H   HCH3  0   0.237  -0.2306  -5.6625   0.1987
 3JP  H20  H   HCH3  0   0.222  -1.4972  -4.4560   0.2776
 3JP  H21  H   HCH3  0   0.223  -0.8844  -4.9803  -1.2857
 3JP  H22  H   HCH1  0   0.285   2.1164  -2.0040  -1.4607
 3JP  H23  H   HCH2  0   0.257   1.7235  -0.3366  -2.9050
 3JP  H24  H   HCH2  0   0.245   0.0300  -0.3295  -2.4853
 3JP  H25  H   HCH2  0   0.226   2.2362   1.3290  -1.1905
 3JP  H26  H   HCH2  0   0.257   0.8568   1.8947  -2.1018
 3JP  H27  H   HCH2  0   0.276   0.4405   2.1527   0.3393
 3JP  H28  H   HCH2  0   0.247  -0.6952   1.0536  -0.3918
 3JP  H29  H   HCH1  0   0.300   1.4379   0.6211   1.6157
 3JP  H30  H   HCR6  0   0.311   3.9635   1.2531   2.0735
 3JP  H31  H   HCR6  0   0.316   6.3640   2.8944  -1.0763
 3JP  H32  H   HCR6  0   0.312   4.6575  -1.0113  -1.5291

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
 3JP  CLA  CAZ  single    1.724  0.020  1.724
 3JP  CAL  CAZ  aromatic  1.385  0.020  1.385
 3JP  CAL  CBA  aromatic  1.387  0.020  1.387
 3JP  CLB  CBA  single    1.724  0.020  1.724
 3JP  CAZ  CAM  aromatic  1.386  0.020  1.386
 3JP  CBA  CAN  aromatic  1.384  0.020  1.384
 3JP  CAM  CBC  aromatic  1.386  0.020  1.386
 3JP  CAQ  OAX  single    1.413  0.020  1.413
 3JP  CAQ  CAT  single    1.515  0.020  1.515
 3JP  CAC  OAW  single    1.413  0.020  1.413
 3JP  CAA  CAI  single    1.524  0.020  1.524
 3JP  OAX  CBB  single    1.351  0.020  1.351
 3JP  CAN  CBC  aromatic  1.388  0.020  1.388
 3JP  CAO  CBB  aromatic  1.401  0.020  1.401
 3JP  CAO  CBE  aromatic  1.381  0.020  1.381
 3JP  CBB  CAJ  aromatic  1.382  0.020  1.382
 3JP  CBC  SBK  single    1.780  0.020  1.780
 3JP  CAI  CBF  single    1.529  0.020  1.529
 3JP  OAW  CBE  single    1.344  0.020  1.344
 3JP  CAU  NBI  single    1.463  0.020  1.463
 3JP  CAU  CBF  single    1.528  0.020  1.528
 3JP  CBE  CBD  aromatic  1.413  0.020  1.413
 3JP  CAJ  CAK  aromatic  1.399  0.020  1.399
 3JP  CAT  NBI  single    1.457  0.020  1.457
 3JP  CBD  CAK  aromatic  1.379  0.020  1.379
 3JP  CBD  OAV  single    1.351  0.020  1.351
 3JP  NBI  C    single    1.352  0.020  1.352
 3JP  CBF  CBH  single    1.532  0.020  1.532
 3JP  OAV  CAB  single    1.411  0.020  1.411
 3JP  N    SBK  single    1.637  0.020  1.637
 3JP  N    CBH  single    1.464  0.020  1.464
 3JP  N    CA   single    1.459  0.020  1.459
 3JP  SBK  OAE  double    1.452  0.020  1.452
 3JP  SBK  OAF  double    1.451  0.020  1.451
 3JP  CBH  CAS  single    1.546  0.020  1.546
 3JP  C    O    double    1.223  0.020  1.223
 3JP  C    CA   single    1.526  0.020  1.526
 3JP  CA   CB   single    1.546  0.020  1.546
 3JP  CAS  CAP  single    1.522  0.020  1.522
 3JP  CB   CAP  single    1.518  0.020  1.518
 3JP  CAC  H1   single    0.970  0.020  1.090
 3JP  CAC  H2   single    0.970  0.020  1.090
 3JP  CAC  H3   single    0.970  0.020  1.090
 3JP  CAO  H4   single    0.930  0.020  1.080
 3JP  CAB  H5   single    0.970  0.020  1.090
 3JP  CAB  H6   single    0.970  0.020  1.090
 3JP  CAB  H7   single    0.970  0.020  1.090
 3JP  CAK  H8   single    0.930  0.020  1.080
 3JP  CAJ  H9   single    0.930  0.020  1.080
 3JP  CAQ  H10  single    0.970  0.020  1.090
 3JP  CAQ  H11  single    0.970  0.020  1.090
 3JP  CAT  H12  single    0.970  0.020  1.090
 3JP  CAT  H13  single    0.970  0.020  1.090
 3JP  CAU  H14  single    0.970  0.020  1.090
 3JP  CAU  H15  single    0.970  0.020  1.090
 3JP  CBF  H16  single    0.970  0.020  1.090
 3JP  CAI  H17  single    0.970  0.020  1.090
 3JP  CAI  H18  single    0.970  0.020  1.090
 3JP  CAA  H19  single    0.970  0.020  1.090
 3JP  CAA  H20  single    0.970  0.020  1.090
 3JP  CAA  H21  single    0.970  0.020  1.090
 3JP  CBH  H22  single    0.970  0.020  1.090
 3JP  CAS  H23  single    0.970  0.020  1.090
 3JP  CAS  H24  single    0.970  0.020  1.090
 3JP  CAP  H25  single    0.970  0.020  1.090
 3JP  CAP  H26  single    0.970  0.020  1.090
 3JP  CB   H27  single    0.970  0.020  1.090
 3JP  CB   H28  single    0.970  0.020  1.090
 3JP  CA   H29  single    0.970  0.020  1.090
 3JP  CAM  H30  single    0.930  0.020  1.080
 3JP  CAL  H31  single    0.930  0.020  1.080
 3JP  CAN  H32  single    0.930  0.020  1.080

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
 3JP  H3   CAC  H2   108.82  3.000
 3JP  H3   CAC  H1   108.80  3.000
 3JP  H2   CAC  H1   108.74  3.000
 3JP  H3   CAC  OAW  106.48  3.000
 3JP  H2   CAC  OAW  111.97  3.000
 3JP  H1   CAC  OAW  111.93  3.000
 3JP  CBE  OAW  CAC  118.31  3.000
 3JP  CBD  CBE  CAO  119.88  3.000
 3JP  CBD  CBE  OAW  115.57  3.000
 3JP  CAO  CBE  OAW  124.55  3.000
 3JP  H4   CAO  CBB  118.27  3.000
 3JP  H4   CAO  CBE  121.10  3.000
 3JP  CBB  CAO  CBE  120.64  3.000
 3JP  CAK  CBD  OAV  125.50  3.000
 3JP  OAV  CBD  CBE  115.74  3.000
 3JP  CAK  CBD  CBE  118.75  3.000
 3JP  CAB  OAV  CBD  117.63  3.000
 3JP  H7   CAB  H6   108.69  3.000
 3JP  H7   CAB  H5   108.76  3.000
 3JP  H6   CAB  H5   108.57  3.000
 3JP  H7   CAB  OAV  106.64  3.000
 3JP  H6   CAB  OAV  112.02  3.000
 3JP  H5   CAB  OAV  112.06  3.000
 3JP  H8   CAK  CAJ  117.90  3.000
 3JP  H8   CAK  CBD  120.55  3.000
 3JP  CAJ  CAK  CBD  121.55  3.000
 3JP  H9   CAJ  CBB  122.10  3.000
 3JP  H9   CAJ  CAK  118.52  3.000
 3JP  CBB  CAJ  CAK  119.38  3.000
 3JP  OAX  CBB  CAJ  124.92  3.000
 3JP  CAJ  CBB  CAO  119.80  3.000
 3JP  OAX  CBB  CAO  115.28  3.000
 3JP  CAQ  OAX  CBB  118.87  3.000
 3JP  H11  CAQ  H10  107.74  3.000
 3JP  H11  CAQ  CAT  108.82  3.000
 3JP  H10  CAQ  CAT  110.39  3.000
 3JP  H11  CAQ  OAX  110.91  3.000
 3JP  H10  CAQ  OAX  110.91  3.000
 3JP  CAT  CAQ  OAX  108.06  3.000
 3JP  H13  CAT  H12  106.57  3.000
 3JP  H13  CAT  NBI  108.36  3.000
 3JP  H12  CAT  NBI  109.66  3.000
 3JP  H13  CAT  CAQ  109.91  3.000
 3JP  H12  CAT  CAQ  108.25  3.000
 3JP  NBI  CAT  CAQ  113.85  3.000
 3JP  CAU  NBI  C    124.81  3.000
 3JP  C    NBI  CAT  116.80  3.000
 3JP  CAU  NBI  CAT  117.32  3.000
 3JP  CA   C    O    118.67  3.000
 3JP  CA   C    NBI  119.17  3.000
 3JP  O    C    NBI  122.17  3.000
 3JP  H15  CAU  H14  104.43  3.000
 3JP  H15  CAU  CBF  110.55  3.000
 3JP  H14  CAU  CBF  107.44  3.000
 3JP  H15  CAU  NBI  110.37  3.000
 3JP  H14  CAU  NBI  106.26  3.000
 3JP  CBF  CAU  NBI  116.91  3.000
 3JP  H16  CBF  CBH  105.58  3.000
 3JP  H16  CBF  CAI  107.78  3.000
 3JP  CBH  CBF  CAI  111.96  3.000
 3JP  H16  CBF  CAU  104.68  3.000
 3JP  CBH  CBF  CAU  113.38  3.000
 3JP  CAI  CBF  CAU  112.76  3.000
 3JP  H18  CAI  H17  106.02  3.000
 3JP  H18  CAI  CAA  109.47  3.000
 3JP  H17  CAI  CAA  108.52  3.000
 3JP  H18  CAI  CBF  110.07  3.000
 3JP  H17  CAI  CBF  108.34  3.000
 3JP  CAA  CAI  CBF  114.09  3.000
 3JP  H21  CAA  H20  107.46  3.000
 3JP  H21  CAA  H19  107.53  3.000
 3JP  H20  CAA  H19  106.83  3.000
 3JP  H21  CAA  CAI  111.50  3.000
 3JP  H20  CAA  CAI  112.67  3.000
 3JP  H19  CAA  CAI  110.58  3.000
 3JP  H22  CBH  N    107.52  3.000
 3JP  H22  CBH  CAS  107.95  3.000
 3JP  N    CBH  CAS  111.13  3.000
 3JP  H22  CBH  CBF  106.83  3.000
 3JP  CAS  CBH  CBF  113.86  3.000
 3JP  N    CBH  CBF  109.25  3.000
 3JP  H24  CAS  H23  106.09  3.000
 3JP  H24  CAS  CAP  108.84  3.000
 3JP  H23  CAS  CAP  109.92  3.000
 3JP  H24  CAS  CBH  109.71  3.000
 3JP  H23  CAS  CBH  109.19  3.000
 3JP  CAP  CAS  CBH  112.87  3.000
 3JP  H26  CAP  H25  106.26  3.000
 3JP  H26  CAP  CB   109.83  3.000
 3JP  H25  CAP  CB   110.27  3.000
 3JP  H26  CAP  CAS  109.73  3.000
 3JP  H25  CAP  CAS  110.79  3.000
 3JP  CB   CAP  CAS  109.90  3.000
 3JP  H28  CB   H27  105.93  3.000
 3JP  H28  CB   CA   111.75  3.000
 3JP  H27  CB   CA   108.16  3.000
 3JP  H28  CB   CAP  109.07  3.000
 3JP  H27  CB   CAP  111.19  3.000
 3JP  CA   CB   CAP  110.66  3.000
 3JP  H29  CA   N    108.18  3.000
 3JP  H29  CA   CB   106.78  3.000
 3JP  N    CA   CB   112.34  3.000
 3JP  H29  CA   C    103.92  3.000
 3JP  CB   CA   C    113.16  3.000
 3JP  N    CA   C    111.85  3.000
 3JP  SBK  N    CA   118.76  3.000
 3JP  CA   N    CBH  118.64  3.000
 3JP  SBK  N    CBH  121.51  3.000
 3JP  CBC  SBK  OAF  106.97  3.000
 3JP  OAF  SBK  OAE  120.12  3.000
 3JP  CBC  SBK  OAE  107.39  3.000
 3JP  OAF  SBK  N    108.32  3.000
 3JP  OAE  SBK  N    107.78  3.000
 3JP  CBC  SBK  N    105.34  3.000
 3JP  CAN  CBC  CAM  122.11  3.000
 3JP  CAN  CBC  SBK  118.49  3.000
 3JP  CAM  CBC  SBK  119.31  3.000
 3JP  H30  CAM  CAZ  120.32  3.000
 3JP  H30  CAM  CBC  121.67  3.000
 3JP  CAZ  CAM  CBC  118.01  3.000
 3JP  CAL  CAZ  CLA  119.08  3.000
 3JP  CAL  CAZ  CAM  121.69  3.000
 3JP  CLA  CAZ  CAM  119.23  3.000
 3JP  H31  CAL  CBA  120.74  3.000
 3JP  H31  CAL  CAZ  120.78  3.000
 3JP  CBA  CAL  CAZ  118.48  3.000
 3JP  CAN  CBA  CLB  119.30  3.000
 3JP  CAN  CBA  CAL  121.69  3.000
 3JP  CLB  CBA  CAL  119.01  3.000
 3JP  H32  CAN  CBA  120.25  3.000
 3JP  H32  CAN  CBC  121.73  3.000
 3JP  CBA  CAN  CBC  118.01  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
 3JP  CONST_01  CAJ  CBB  CAO  CBE     0.00   0.0  0
 3JP  CONST_02  CAJ  CAK  CBD  CBE     0.00   0.0  0
 3JP  CONST_03  CAK  CAJ  CBB  CAO     0.00   0.0  0
 3JP  CONST_04  CAK  CBD  CBE  CAO     0.00   0.0  0
 3JP  CONST_05  CBB  CAO  CBE  CBD     0.00   0.0  0
 3JP  CONST_06  CBB  CAJ  CAK  CBD     0.00   0.0  0
 3JP  CONST_07  CAL  CAZ  CAM  CBC     0.00   0.0  0
 3JP  CONST_08  CAL  CBA  CAN  CBC     0.00   0.0  0
 3JP  CONST_09  CBA  CAL  CAZ  CAM     0.00   0.0  0
 3JP  CONST_10  CBA  CAN  CBC  CAM     0.00   0.0  0
 3JP  CONST_11  CAN  CBA  CAL  CAZ     0.00   0.0  0
 3JP  CONST_12  CAN  CBC  CAM  CAZ     0.00   0.0  0
 3JP  CONST_13  CA   C    NBI  CAU     0.00   0.0  0
 3JP  CONST_14  CBB  CAO  CBE  OAW   180.00   0.0  0
 3JP  CONST_15  CAK  CBD  CBE  OAW   180.00   0.0  0
 3JP  CONST_16  OAX  CBB  CAO  CBE   180.00   0.0  0
 3JP  CONST_17  OAV  CBD  CBE  CAO   180.00   0.0  0
 3JP  CONST_18  CAJ  CAK  CBD  OAV   180.00   0.0  0
 3JP  CONST_19  OAX  CBB  CAJ  CAK   180.00   0.0  0
 3JP  CONST_20  CAZ  CAM  CBC  SBK   180.00   0.0  0
 3JP  CONST_21  CBA  CAN  CBC  SBK   180.00   0.0  0
 3JP  CONST_22  CLA  CAZ  CAM  CBC   180.00   0.0  0
 3JP  CONST_23  CLB  CBA  CAN  CBC   180.00   0.0  0
 3JP  CONST_24  CLB  CBA  CAL  CAZ   180.00   0.0  0
 3JP  CONST_25  CBA  CAL  CAZ  CLA   180.00   0.0  0
 3JP  CONST_26  CA   C    NBI  CAT   180.00   0.0  0
 3JP  CONST_27  CAU  NBI  C    O     180.00   0.0  0
 3JP  CONST_28  H8   CAK  CBD  CBE   180.00   0.0  0
 3JP  CONST_29  H9   CAJ  CBB  CAO   180.00   0.0  0
 3JP  CONST_30  H4   CAO  CBE  CBD   180.00   0.0  0
 3JP  CONST_31  H31  CAL  CAZ  CAM   180.00   0.0  0
 3JP  CONST_32  H32  CAN  CBC  CAM   180.00   0.0  0
 3JP  CONST_33  H30  CAM  CAZ  CAL   180.00   0.0  0
 3JP  CONST_34  O    C    NBI  CAT     0.00   0.0  0
 3JP  Var_01    CBF  CAU  NBI  C      67.59  30.0  3
 3JP  Var_02    CB   CAP  CAS  CBH   -50.69  30.0  1
 3JP  Var_03    CA   CB   CAP  CAS    60.63  30.0  1
 3JP  Var_04    CBC  SBK  N    CBH    87.84  30.0  3
 3JP  Var_05    CAM  CBC  SBK  N      92.94  30.0  2
 3JP  Var_06    CAO  CBE  OAW  CAC    -0.40  30.0  2
 3JP  Var_07    CAK  CBD  OAV  CAB     0.14  30.0  2
 3JP  Var_08    CAU  NBI  CAT  CAQ   -87.65  30.0  3
 3JP  Var_09    CAT  CAQ  OAX  CBB  -176.53  30.0  1
 3JP  Var_10    NBI  CAT  CAQ  OAX    63.13  30.0  3
 3JP  Var_11    H1   CAC  OAW  CBE   -61.42  30.0  3
 3JP  Var_12    H5   CAB  OAV  CBD   -60.74  30.0  3
 3JP  Var_13    H19  CAA  CAI  CBF   175.71  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
 3JP  chir_01  CBF  CAI  CAU  CBH  negativ
 3JP  chir_02  CBH  N    CAS  CBF  positiv
 3JP  chir_03  CA   N    C    CB   positiv

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
 3JP  plan-1  OAW  0.020
 3JP  plan-1  CBE  0.020
 3JP  plan-1  CAO  0.020
 3JP  plan-1  CBD  0.020
 3JP  plan-1  OAV  0.020
 3JP  plan-1  CAK  0.020
 3JP  plan-1  CAJ  0.020
 3JP  plan-1  CBB  0.020
 3JP  plan-1  OAX  0.020
 3JP  plan-1  H4   0.020
 3JP  plan-1  H8   0.020
 3JP  plan-1  H9   0.020
 3JP  plan-2  SBK  0.020
 3JP  plan-2  CBC  0.020
 3JP  plan-2  CAM  0.020
 3JP  plan-2  CAZ  0.020
 3JP  plan-2  CLA  0.020
 3JP  plan-2  CAL  0.020
 3JP  plan-2  CBA  0.020
 3JP  plan-2  CLB  0.020
 3JP  plan-2  CAN  0.020
 3JP  plan-2  H30  0.020
 3JP  plan-2  H31  0.020
 3JP  plan-2  H32  0.020
 3JP  plan-3  CAT  0.020
 3JP  plan-3  NBI  0.020
 3JP  plan-3  C    0.020
 3JP  plan-3  O    0.020
 3JP  plan-3  CAU  0.020
 3JP  plan-3  CA   0.020

