# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 15:10:08 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: ~{N}-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4
#
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
 92H  92H  ~{N}-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide  ligand  71  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_92H
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
 92H  CAA  C  CH3   0  -0.517    2.3559   3.9723   0.6254
 92H  CAC  C  CH2   0  -0.272    1.5648   1.9164  -0.3139
 92H  CAD  C  CH2   0  -0.321    1.8082   0.9224  -1.4474
 92H  CAF  C  CH2   0  -0.292   -0.0173  -0.7653  -1.3477
 92H  CAG  C  CH1   0  -0.259   -0.8956  -0.5926  -0.1080
 92H  CAH  C  CH2   0  -0.426   -0.4675  -1.4548   1.0716
 92H  CAI  C  CH2   0  -0.438   -1.4658  -1.3014   2.2097
 92H  CAJ  C  CH2   0  -0.289   -2.8817  -1.5866   1.7377
 92H  CAL  C  CR15  0  -0.039   -4.6308  -0.9307   0.2240
 92H  CAM  C  CH2   0  -0.522   -5.6431  -0.6639   1.3559
 92H  CAN  C  CR56  0   0.103   -6.8840  -0.2589   0.6158
 92H  CAO  C  CR16  0  -0.331   -8.1961  -0.2196   1.0601
 92H  CAP  C  CR16  0  -0.261   -9.1922   0.2082   0.1869
 92H  CAQ  C  CR16  0  -0.261   -8.8744   0.5906  -1.1121
 92H  CAR  C  CR16  0  -0.331   -7.5557   0.5501  -1.5559
 92H  CAS  C  CR56  0   0.102   -6.5661   0.1233  -0.6847
 92H  CAT  C  CH2   0  -0.524   -5.0883   0.0015  -0.9157
 92H  CAU  C  CH2   0  -0.260   -2.3377  -0.9147  -0.4892
 92H  CAV  C  CH3   0  -0.529    1.5133   3.9500  -1.6002
 92H  CAW  C  C     0   0.523    2.2692  -1.4425  -0.9329
 92H  CAX  C  CR6   0  -0.074    3.7005  -1.0759  -0.6836
 92H  CAZ  C  CR16  0  -0.332    4.0769  -0.4229   0.4595
 92H  CBA  C  CR66  0   0.140    5.4399  -0.1691   0.7359
 92H  CBB  C  CR66  0   0.110    6.4222  -0.5931  -0.1955
 92H  CBC  C  CR16  0  -0.303    6.0064  -1.2759  -1.3632
 92H  CBD  C  CR16  0  -0.273    4.6837  -1.5263  -1.5952
 92H  CBE  C  CR16  0  -0.314    5.8494   0.5022   1.9118
 92H  CBF  C  CR16  0  -0.257    7.1751   0.7452   2.1471
 92H  CBG  C  CR16  0  -0.255    8.1523   0.3272   1.2190
 92H  CBH  C  CR16  0  -0.309    7.7846  -0.3266   0.0744
 92H  NAB  N  NT    0  -0.406    2.2070   3.1879  -0.5821
 92H  NAE  N  NT    0  -0.452    1.3894  -0.4411  -1.1538
 92H  NAK  N  NT    0  -0.435   -3.2515  -0.7241   0.6251
 92H  OAY  O  O     0  -0.484    1.9581  -2.6255  -0.9206
 92H  H1   H  HCH3  0   0.231    2.9312   3.4185   1.3687
 92H  H2   H  HCH3  0   0.233    2.8975   4.8929   0.4026
 92H  H3   H  HCH3  0   0.193    1.3954   4.2560   1.0835
 92H  H4   H  HCH2  0   0.209    0.4850   2.0371  -0.1277
 92H  H5   H  HCH2  0   0.229    1.9906   1.5049   0.6037
 92H  H6   H  HCH2  0   0.258    1.2820   1.2343  -2.3521
 92H  H7   H  HCH2  0   0.265    2.8694   0.9364  -1.6896
 92H  H8   H  HCH2  0   0.251   -0.0955  -1.7923  -1.7060
 92H  H9   H  HCH2  0   0.248   -0.3969  -0.1225  -2.1461
 92H  H10  H  HCH1  0   0.229   -0.8702   0.4570   0.2053
 92H  H11  H  HCH2  0   0.212   -0.4262  -2.5030   0.7578
 92H  H12  H  HCH2  0   0.230    0.5359  -1.1852   1.4102
 92H  H13  H  HCH2  0   0.233   -1.2182  -1.9759   3.0322
 92H  H14  H  HCH2  0   0.216   -1.4198  -0.2828   2.6068
 92H  H15  H  HCH2  0   0.185   -2.9678  -2.6532   1.4587
 92H  H16  H  HCH2  0   0.248   -3.5753  -1.4245   2.5639
 92H  H17  H  HCR5  0   0.207   -4.7855  -1.9715  -0.1174
 92H  H18  H  HCH2  0   0.255   -5.7980  -1.5240   2.0087
 92H  H19  H  HCH2  0   0.247   -5.2871   0.1609   1.9837
 92H  H20  H  HCR6  0   0.244   -8.4492  -0.5242   2.0686
 92H  H21  H  HCR6  0   0.250  -10.2227   0.2361   0.5178
 92H  H22  H  HCR6  0   0.250   -9.6592   0.9146  -1.7840
 92H  H23  H  HCR6  0   0.244   -7.3116   0.8430  -2.5701
 92H  H24  H  HCH2  0   0.248   -4.6037   0.9795  -0.8140
 92H  H25  H  HCH2  0   0.255   -4.8437  -0.3773  -1.9089
 92H  H26  H  HCH2  0   0.248   -2.6374  -0.2637  -1.3132
 92H  H27  H  HCH2  0   0.185   -2.3853  -1.9519  -0.8734
 92H  H28  H  HCH3  0   0.194    0.4867   4.2199  -1.3061
 92H  H29  H  HCH3  0   0.237    2.0547   4.8746  -1.8046
 92H  H30  H  HCH3  0   0.237    1.4556   3.3959  -2.5371
 92H  H31  H  HCR6  0   0.258    3.3328  -0.0975   1.1778
 92H  H32  H  HCR6  0   0.259    6.7542  -1.6058  -2.0740
 92H  H33  H  HCR6  0   0.262    4.3815  -2.0566  -2.4892
 92H  H34  H  HCR6  0   0.256    5.0986   0.8210   2.6248
 92H  H35  H  HCR6  0   0.261    7.4809   1.2590   3.0490
 92H  H36  H  HCR6  0   0.261    9.1971   0.5254   1.4190
 92H  H37  H  HCR6  0   0.258    8.5349  -0.6484  -0.6379

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
 92H  CBG  CBH  aromatic  1.368  0.020  1.368
 92H  CBG  CBF  aromatic  1.411  0.020  1.411
 92H  CBH  CBB  aromatic  1.414  0.020  1.414
 92H  CBF  CBE  aromatic  1.368  0.020  1.368
 92H  CBB  CBC  aromatic  1.415  0.020  1.415
 92H  CBB  CBA  aromatic  1.418  0.020  1.418
 92H  CBC  CBD  aromatic  1.366  0.020  1.366
 92H  CBE  CBA  aromatic  1.415  0.020  1.415
 92H  CAI  CAH  single    1.522  0.020  1.522
 92H  CAI  CAJ  single    1.520  0.020  1.520
 92H  CBA  CAZ  aromatic  1.414  0.020  1.414
 92H  CAH  CAG  single    1.523  0.020  1.523
 92H  CAJ  NAK  single    1.455  0.020  1.455
 92H  CBD  CAX  aromatic  1.414  0.020  1.414
 92H  CAZ  CAX  aromatic  1.369  0.020  1.369
 92H  CAG  CAF  single    1.529  0.020  1.529
 92H  CAG  CAU  single    1.526  0.020  1.526
 92H  CAX  CAW  single    1.498  0.020  1.498
 92H  NAK  CAU  single    1.454  0.020  1.454
 92H  NAK  CAL  single    1.451  0.020  1.451
 92H  CAF  NAE  single    1.457  0.020  1.457
 92H  CAT  CAL  single    1.542  0.020  1.542
 92H  CAT  CAS  single    1.501  0.020  1.501
 92H  CAL  CAM  single    1.542  0.020  1.542
 92H  CAW  NAE  single    1.351  0.020  1.351
 92H  CAW  OAY  double    1.223  0.020  1.223
 92H  NAE  CAD  single    1.456  0.020  1.456
 92H  CAR  CAS  aromatic  1.386  0.020  1.386
 92H  CAR  CAQ  aromatic  1.392  0.020  1.392
 92H  CAS  CAN  aromatic  1.392  0.020  1.392
 92H  CAM  CAN  single    1.500  0.020  1.500
 92H  CAQ  CAP  aromatic  1.391  0.020  1.391
 92H  CAN  CAO  aromatic  1.386  0.020  1.386
 92H  CAD  CAC  single    1.527  0.020  1.527
 92H  CAC  NAB  single    1.449  0.020  1.449
 92H  CAO  CAP  aromatic  1.392  0.020  1.392
 92H  NAB  CAA  single    1.448  0.020  1.448
 92H  NAB  CAV  single    1.449  0.020  1.449
 92H  CAA  H1   single    0.970  0.020  1.090
 92H  CAA  H2   single    0.970  0.020  1.090
 92H  CAA  H3   single    0.970  0.020  1.090
 92H  CAC  H4   single    0.970  0.020  1.090
 92H  CAC  H5   single    0.970  0.020  1.090
 92H  CAD  H6   single    0.970  0.020  1.090
 92H  CAD  H7   single    0.970  0.020  1.090
 92H  CAF  H8   single    0.970  0.020  1.090
 92H  CAF  H9   single    0.970  0.020  1.090
 92H  CAG  H10  single    0.970  0.020  1.090
 92H  CAH  H11  single    0.970  0.020  1.090
 92H  CAH  H12  single    0.970  0.020  1.090
 92H  CAI  H13  single    0.970  0.020  1.090
 92H  CAI  H14  single    0.970  0.020  1.090
 92H  CAJ  H15  single    0.970  0.020  1.090
 92H  CAJ  H16  single    0.970  0.020  1.090
 92H  CAL  H17  single    0.970  0.020  1.090
 92H  CAM  H18  single    0.970  0.020  1.090
 92H  CAM  H19  single    0.970  0.020  1.090
 92H  CAO  H20  single    0.930  0.020  1.080
 92H  CAP  H21  single    0.930  0.020  1.080
 92H  CAQ  H22  single    0.930  0.020  1.080
 92H  CAR  H23  single    0.930  0.020  1.080
 92H  CAT  H24  single    0.970  0.020  1.090
 92H  CAT  H25  single    0.970  0.020  1.090
 92H  CAU  H26  single    0.970  0.020  1.090
 92H  CAU  H27  single    0.970  0.020  1.090
 92H  CAV  H28  single    0.970  0.020  1.090
 92H  CAV  H29  single    0.970  0.020  1.090
 92H  CAV  H30  single    0.970  0.020  1.090
 92H  CAZ  H31  single    0.930  0.020  1.080
 92H  CBC  H32  single    0.930  0.020  1.080
 92H  CBD  H33  single    0.930  0.020  1.080
 92H  CBE  H34  single    0.930  0.020  1.080
 92H  CBF  H35  single    0.930  0.020  1.080
 92H  CBG  H36  single    0.930  0.020  1.080
 92H  CBH  H37  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
 92H  H3   CAA  H2   107.49  3.000
 92H  H3   CAA  H1   107.90  3.000
 92H  H2   CAA  H1   107.80  3.000
 92H  H3   CAA  NAB  113.38  3.000
 92H  H2   CAA  NAB  109.75  3.000
 92H  H1   CAA  NAB  110.33  3.000
 92H  H5   CAC  H4   106.33  3.000
 92H  H5   CAC  NAB  108.25  3.000
 92H  H4   CAC  NAB  111.67  3.000
 92H  H5   CAC  CAD  108.43  3.000
 92H  H4   CAC  CAD  110.66  3.000
 92H  NAB  CAC  CAD  111.29  3.000
 92H  H7   CAD  H6   106.36  3.000
 92H  H7   CAD  NAE  109.71  3.000
 92H  H6   CAD  NAE  107.21  3.000
 92H  H7   CAD  CAC  108.19  3.000
 92H  H6   CAD  CAC  110.62  3.000
 92H  NAE  CAD  CAC  114.45  3.000
 92H  H9   CAF  H8   106.79  3.000
 92H  H9   CAF  NAE  107.56  3.000
 92H  H8   CAF  NAE  108.82  3.000
 92H  H9   CAF  CAG  109.05  3.000
 92H  H8   CAF  CAG  109.36  3.000
 92H  NAE  CAF  CAG  114.94  3.000
 92H  H10  CAG  CAU  107.19  3.000
 92H  H10  CAG  CAH  108.33  3.000
 92H  CAU  CAG  CAH  109.86  3.000
 92H  H10  CAG  CAF  109.06  3.000
 92H  CAU  CAG  CAF  108.45  3.000
 92H  CAH  CAG  CAF  113.75  3.000
 92H  H12  CAH  H11  106.88  3.000
 92H  H12  CAH  CAI  110.23  3.000
 92H  H11  CAH  CAI  109.61  3.000
 92H  H12  CAH  CAG  111.01  3.000
 92H  H11  CAH  CAG  109.31  3.000
 92H  CAI  CAH  CAG  109.75  3.000
 92H  H14  CAI  H13  106.99  3.000
 92H  H14  CAI  CAJ  109.07  3.000
 92H  H13  CAI  CAJ  109.23  3.000
 92H  H14  CAI  CAH  109.73  3.000
 92H  H13  CAI  CAH  110.62  3.000
 92H  CAJ  CAI  CAH  111.10  3.000
 92H  H16  CAJ  H15  106.55  3.000
 92H  H16  CAJ  NAK  109.23  3.000
 92H  H15  CAJ  NAK  111.03  3.000
 92H  H16  CAJ  CAI  109.23  3.000
 92H  H15  CAJ  CAI  109.39  3.000
 92H  NAK  CAJ  CAI  111.28  3.000
 92H  H17  CAL  NAK  110.62  3.000
 92H  H17  CAL  CAT  107.41  3.000
 92H  NAK  CAL  CAT  113.59  3.000
 92H  H17  CAL  CAM  107.32  3.000
 92H  CAT  CAL  CAM  104.08  3.000
 92H  NAK  CAL  CAM  113.36  3.000
 92H  H19  CAM  H18  107.26  3.000
 92H  H19  CAM  CAN  110.37  3.000
 92H  H18  CAM  CAN  112.99  3.000
 92H  H19  CAM  CAL  109.73  3.000
 92H  H18  CAM  CAL  113.33  3.000
 92H  CAN  CAM  CAL  103.16  3.000
 92H  CAS  CAN  CAO  120.52  3.000
 92H  CAO  CAN  CAM  129.23  3.000
 92H  CAS  CAN  CAM  110.24  3.000
 92H  H20  CAO  CAP  120.20  3.000
 92H  H20  CAO  CAN  120.77  3.000
 92H  CAP  CAO  CAN  119.02  3.000
 92H  H21  CAP  CAQ  119.72  3.000
 92H  H21  CAP  CAO  119.82  3.000
 92H  CAQ  CAP  CAO  120.45  3.000
 92H  H22  CAQ  CAR  119.84  3.000
 92H  H22  CAQ  CAP  119.75  3.000
 92H  CAR  CAQ  CAP  120.41  3.000
 92H  H23  CAR  CAS  120.72  3.000
 92H  H23  CAR  CAQ  120.27  3.000
 92H  CAS  CAR  CAQ  119.01  3.000
 92H  CAT  CAS  CAR  129.16  3.000
 92H  CAR  CAS  CAN  120.58  3.000
 92H  CAT  CAS  CAN  110.26  3.000
 92H  H25  CAT  H24  107.17  3.000
 92H  H25  CAT  CAS  112.90  3.000
 92H  H24  CAT  CAS  110.40  3.000
 92H  H25  CAT  CAL  113.37  3.000
 92H  H24  CAT  CAL  109.86  3.000
 92H  CAS  CAT  CAL  103.15  3.000
 92H  H27  CAU  H26  106.55  3.000
 92H  H27  CAU  NAK  111.21  3.000
 92H  H26  CAU  NAK  109.13  3.000
 92H  H27  CAU  CAG  108.97  3.000
 92H  H26  CAU  CAG  108.79  3.000
 92H  NAK  CAU  CAG  112.02  3.000
 92H  H30  CAV  H29  107.22  3.000
 92H  H30  CAV  H28  107.73  3.000
 92H  H29  CAV  H28  107.75  3.000
 92H  H30  CAV  NAB  111.23  3.000
 92H  H29  CAV  NAB  109.88  3.000
 92H  H28  CAV  NAB  112.81  3.000
 92H  OAY  CAW  NAE  123.56  3.000
 92H  OAY  CAW  CAX  118.54  3.000
 92H  NAE  CAW  CAX  117.90  3.000
 92H  CBD  CAX  CAZ  119.92  3.000
 92H  CAZ  CAX  CAW  121.21  3.000
 92H  CBD  CAX  CAW  118.61  3.000
 92H  H31  CAZ  CBA  118.58  3.000
 92H  H31  CAZ  CAX  120.50  3.000
 92H  CBA  CAZ  CAX  120.92  3.000
 92H  CBE  CBA  CBB  119.15  3.000
 92H  CBE  CBA  CAZ  121.79  3.000
 92H  CBB  CBA  CAZ  119.06  3.000
 92H  CBH  CBB  CBC  122.11  3.000
 92H  CBC  CBB  CBA  118.85  3.000
 92H  CBH  CBB  CBA  119.05  3.000
 92H  H32  CBC  CBD  120.08  3.000
 92H  H32  CBC  CBB  119.05  3.000
 92H  CBD  CBC  CBB  120.87  3.000
 92H  H33  CBD  CBC  120.03  3.000
 92H  H33  CBD  CAX  119.62  3.000
 92H  CBC  CBD  CAX  120.35  3.000
 92H  H34  CBE  CBF  120.40  3.000
 92H  H34  CBE  CBA  119.09  3.000
 92H  CBF  CBE  CBA  120.52  3.000
 92H  H35  CBF  CBG  119.55  3.000
 92H  H35  CBF  CBE  120.10  3.000
 92H  CBG  CBF  CBE  120.35  3.000
 92H  H36  CBG  CBH  120.10  3.000
 92H  H36  CBG  CBF  119.53  3.000
 92H  CBH  CBG  CBF  120.37  3.000
 92H  H37  CBH  CBG  120.38  3.000
 92H  H37  CBH  CBB  119.06  3.000
 92H  CBG  CBH  CBB  120.56  3.000
 92H  CAV  NAB  CAC  112.29  3.000
 92H  CAV  NAB  CAA  110.51  3.000
 92H  CAC  NAB  CAA  111.51  3.000
 92H  CAW  NAE  CAF  119.06  3.000
 92H  CAW  NAE  CAD  122.66  3.000
 92H  CAF  NAE  CAD  117.34  3.000
 92H  CAU  NAK  CAL  111.53  3.000
 92H  CAL  NAK  CAJ  111.61  3.000
 92H  CAU  NAK  CAJ  110.40  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
 92H  CONST_01  CAQ  CAR  CAS  CAN     0.00   0.0  0
 92H  CONST_02  CAQ  CAP  CAO  CAN     0.00   0.0  0
 92H  CONST_03  CAR  CAS  CAN  CAO     0.00   0.0  0
 92H  CONST_04  CAR  CAQ  CAP  CAO     0.00   0.0  0
 92H  CONST_05  CAS  CAR  CAQ  CAP     0.00   0.0  0
 92H  CONST_06  CAS  CAN  CAO  CAP     0.00   0.0  0
 92H  CONST_07  CBB  CBC  CBD  CAX     0.00   0.0  0
 92H  CONST_08  CBB  CBA  CAZ  CAX     0.00   0.0  0
 92H  CONST_09  CBE  CBA  CAZ  CAX   180.00   0.0  0
 92H  CONST_10  CBH  CBB  CBA  CAZ   180.00   0.0  0
 92H  CONST_11  CBC  CBB  CBA  CAZ     0.00   0.0  0
 92H  CONST_12  CBF  CBE  CBA  CAZ   180.00   0.0  0
 92H  CONST_13  CBC  CBD  CAX  CAZ     0.00   0.0  0
 92H  CONST_14  CBG  CBH  CBB  CBA     0.00   0.0  0
 92H  CONST_15  CBD  CBC  CBB  CBA     0.00   0.0  0
 92H  CONST_16  CBG  CBF  CBE  CBA     0.00   0.0  0
 92H  CONST_17  CBD  CAX  CAZ  CBA     0.00   0.0  0
 92H  CONST_18  CBF  CBG  CBH  CBB     0.00   0.0  0
 92H  CONST_19  CBF  CBE  CBA  CBB     0.00   0.0  0
 92H  CONST_20  CBG  CBH  CBB  CBC   180.00   0.0  0
 92H  CONST_21  CBE  CBA  CBB  CBC   180.00   0.0  0
 92H  CONST_22  CBH  CBB  CBC  CBD   180.00   0.0  0
 92H  CONST_23  CBH  CBG  CBF  CBE     0.00   0.0  0
 92H  CONST_24  CBH  CBB  CBA  CBE     0.00   0.0  0
 92H  CONST_25  CBC  CBD  CAX  CAW   180.00   0.0  0
 92H  CONST_26  CBA  CAZ  CAX  CAW   180.00   0.0  0
 92H  CONST_27  H20  CAO  CAN  CAM     0.00   0.0  0
 92H  CONST_28  H23  CAR  CAS  CAN   180.00   0.0  0
 92H  CONST_29  H21  CAP  CAO  CAN   180.00   0.0  0
 92H  CONST_30  H22  CAQ  CAP  CAO   180.00   0.0  0
 92H  CONST_31  H32  CBC  CBD  CAX   180.00   0.0  0
 92H  CONST_32  H34  CBE  CBA  CAZ     0.00   0.0  0
 92H  CONST_33  H33  CBD  CAX  CAZ   180.00   0.0  0
 92H  CONST_34  H37  CBH  CBB  CBA   180.00   0.0  0
 92H  CONST_35  H35  CBF  CBE  CBA   180.00   0.0  0
 92H  CONST_36  H36  CBG  CBH  CBB   180.00   0.0  0
 92H  CONST_37  H31  CAZ  CBA  CBB   180.00   0.0  0
 92H  CONST_38  CAX  CAW  NAE  CAD     0.00   0.0  0
 92H  CONST_39  CAX  CAW  NAE  CAF   180.00   0.0  0
 92H  CONST_40  OAY  CAW  NAE  CAD   180.00   0.0  0
 92H  CONST_41  OAY  CAW  NAE  CAF     0.00   0.0  0
 92H  Var_01    CAJ  CAI  CAH  CAG    53.84  30.0  1
 92H  Var_02    CAJ  NAK  CAU  CAG   -59.83  30.0  1
 92H  Var_03    NAK  CAJ  CAI  CAH   -56.80  30.0  1
 92H  Var_04    CAU  NAK  CAJ  CAI    59.02  30.0  1
 92H  Var_05    CAR  CAS  CAT  CAL  -162.25  30.0  1
 92H  Var_06    CAS  CAN  CAM  CAL   -18.41  30.0  1
 92H  Var_07    NAE  CAW  CAX  CAZ    68.22  30.0  2
 92H  Var_08    CAG  CAF  NAE  CAD   -92.08  30.0  2
 92H  Var_09    CAD  CAC  NAB  CAA  -161.55  30.0  2
 92H  Var_10    CAF  NAE  CAD  CAC    82.87  30.0  1
 92H  Var_11    NAE  CAD  CAC  NAB   170.17  30.0  2
 92H  Var_12    H28  CAV  NAB  CAA   -62.74  30.0  3
 92H  Var_13    H1   CAA  NAB  CAC    57.79  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
 92H  chir_01  CAG  CAH  CAF  CAU  negativ
 92H  chir_02  CAL  NAK  CAT  CAM  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
 92H  plan-1  CAM  0.020
 92H  plan-1  CAN  0.020
 92H  plan-1  CAO  0.020
 92H  plan-1  CAP  0.020
 92H  plan-1  CAQ  0.020
 92H  plan-1  CAR  0.020
 92H  plan-1  CAS  0.020
 92H  plan-1  CAT  0.020
 92H  plan-1  H20  0.020
 92H  plan-1  H21  0.020
 92H  plan-1  H22  0.020
 92H  plan-1  H23  0.020
 92H  plan-2  CAW  0.020
 92H  plan-2  CAX  0.020
 92H  plan-2  CAZ  0.020
 92H  plan-2  CBA  0.020
 92H  plan-2  CBB  0.020
 92H  plan-2  CBC  0.020
 92H  plan-2  CBD  0.020
 92H  plan-2  CBE  0.020
 92H  plan-2  CBF  0.020
 92H  plan-2  CBG  0.020
 92H  plan-2  CBH  0.020
 92H  plan-2  H31  0.020
 92H  plan-2  H32  0.020
 92H  plan-2  H33  0.020
 92H  plan-2  H34  0.020
 92H  plan-2  H35  0.020
 92H  plan-2  H36  0.020
 92H  plan-2  H37  0.020
 92H  plan-3  CAD  0.020
 92H  plan-3  CAF  0.020
 92H  plan-3  CAW  0.020
 92H  plan-3  CAX  0.020
 92H  plan-3  NAE  0.020
 92H  plan-3  OAY  0.020

