# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 00:42:23 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: (1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}cyclopentyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC1(CCCC1)CC(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4
#
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
 2CJ  2CJ  '(1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}cyclopentyl)acetic acid'  ligand  63  31  .  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_2CJ
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
 2CJ  OAA   O  O     0  -0.440  -3.8526  -1.2806   2.2301
 2CJ  OAB   O  O     0  -0.497  -2.6867   2.1038  -0.5037
 2CJ  OAC   O  OH1   0  -0.600  -4.5261   0.4645   3.4337
 2CJ  CAD   C  CR16  0  -0.270   4.8253  -3.7952  -0.4256
 2CJ  CAE   C  CR16  0  -0.270   5.9996   2.8931   0.3025
 2CJ  CAF   C  CR16  0  -0.241   4.5436  -3.4463   0.8872
 2CJ  CAG   C  CR16  0  -0.240   4.4521  -2.9400  -1.4566
 2CJ  CAH   C  CR16  0  -0.241   5.6364   2.3168   1.5113
 2CJ  CAI   C  CR16  0  -0.240   5.3248   2.5320  -0.8581
 2CJ  CAJ   C  CR16  0  -0.316   3.8924  -2.2498   1.1647
 2CJ  CAK   C  CR16  0  -0.285   3.8086  -1.7442  -1.1758
 2CJ  CAL   C  CR16  0  -0.309   4.6049   1.3869   1.5565
 2CJ  CAM   C  CR16  0  -0.295   4.3007   1.5974  -0.8109
 2CJ  CAN   C  CH2   0  -0.437  -6.3259  -1.1750  -1.6343
 2CJ  CAO   C  CH2   0  -0.442  -6.6769   0.3061  -1.6572
 2CJ  CAP   C  CH2   0  -0.316  -0.0128   1.8010  -1.0719
 2CJ  CAQ   C  CH2   0  -0.323  -0.3948  -0.5548  -1.3331
 2CJ  CAR   C  CH2   0  -0.287   1.1078   1.4950  -0.0940
 2CJ  CAS   C  CH2   0  -0.276   0.7372  -0.8344  -0.3590
 2CJ  CAT   C  CH2   0  -0.440  -5.4647  -1.2951  -0.3789
 2CJ  CAU   C  CH2   0  -0.432  -5.3451   0.9687  -1.3150
 2CJ  CAV   C  CH2   0  -0.597  -4.8157   0.6509   1.1198
 2CJ  CAW   C  CH2   0  -0.627  -3.2016  -0.2401  -0.6571
 2CJ  CAX   C  C     0   0.550  -4.3404  -0.1779   2.2808
 2CJ  CAY   C  C     0   0.579  -2.2857   0.9681  -0.7309
 2CJ  CAZ   C  CR6   0   0.119   3.5217  -1.3873   0.1402
 2CJ  CBA   C  CR6   0   0.115   3.9308   1.0146   0.3992
 2CJ  CBB   C  CH1   0  -0.167   2.8632  -0.0605   0.4707
 2CJ  NBC   N  NT    0  -0.463  -0.9950   0.7355  -1.0642
 2CJ  NBD   N  NT    0  -0.431   1.7388   0.2204  -0.4095
 2CJ  CBE   C  CT    0  -0.009  -4.6606   0.0364  -0.2740
 2CJ  HAE   H  HCR6  0   0.255   6.7994   3.6209   0.2642
 2CJ  HAF   H  HCR6  0   0.254   4.8239  -4.1066   1.6981
 2CJ  HAG   H  HCR6  0   0.255   4.6615  -3.2080  -2.4843
 2CJ  HAH   H  HCR6  0   0.255   6.1517   2.5924   2.4226
 2CJ  HAI   H  HCR6  0   0.254   5.5959   2.9824  -1.8045
 2CJ  HAJ   H  HCR6  0   0.247   3.6705  -1.9858   2.1923
 2CJ  HAK   H  HCR6  0   0.250   3.5140  -1.0905  -1.9875
 2CJ  HAL   H  HCR6  0   0.246   4.3228   0.9446   2.5052
 2CJ  HAM   H  HCR6  0   0.254   3.7749   1.3298  -1.7193
 2CJ  HAN   H  HCH2  0   0.229  -7.1963  -1.8332  -1.6092
 2CJ  HANA  H  HCH2  0   0.215  -5.7516  -1.4375  -2.5279
 2CJ  HAO   H  HCH2  0   0.229  -7.0846   0.6479  -2.6103
 2CJ  HAOA  H  HCH2  0   0.214  -7.4246   0.5210  -0.8870
 2CJ  HAP   H  HCH2  0   0.266  -0.4847   2.7430  -0.8084
 2CJ  HAPA  H  HCH2  0   0.240   0.4005   1.9036  -2.0807
 2CJ  HAQ   H  HCH2  0   0.246   0.0003  -0.5563  -2.3543
 2CJ  HAQA  H  HCH2  0   0.277  -1.1265  -1.3537  -1.2709
 2CJ  HAR   H  HCH2  0   0.256   1.8405   2.2991  -0.1557
 2CJ  HARA  H  HCH2  0   0.207   0.7046   1.5000   0.9329
 2CJ  HAS   H  HCH2  0   0.205   0.3210  -0.9476   0.6568
 2CJ  HASA  H  HCH2  0   0.257   1.1851  -1.7893  -0.6325
 2CJ  HAT   H  HCH2  0   0.227  -6.1229  -1.4025   0.4877
 2CJ  HATA  H  HCH2  0   0.235  -4.8175  -2.1731  -0.3878
 2CJ  HAU   H  HCH2  0   0.226  -4.7359   1.0238  -2.2212
 2CJ  HAUA  H  HCH2  0   0.235  -5.4577   1.9900  -0.9511
 2CJ  HAV   H  HCH2  0   0.283  -5.8771   0.8631   1.2953
 2CJ  HAVA  H  HCH2  0   0.294  -4.3161   1.6200   1.1703
 2CJ  HAW   H  HCH2  0   0.277  -3.2029  -0.7312  -1.6366
 2CJ  HAWA  H  HCH2  0   0.279  -2.7724  -0.9728   0.0300
 2CJ  HBB   H  HCH1  0   0.235   2.5222  -0.1153   1.5202
 2CJ  H32   H  HOH1  0   0.476  -4.2254  -0.0894   4.1693
 2CJ  HAD   H  HCR6  0   0.255   5.3281  -4.7276  -0.6476

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
 2CJ  OAA  CAX   double    1.207  0.020  1.207
 2CJ  OAB  CAY   double    1.226  0.020  1.226
 2CJ  OAC  CAX   single    1.333  0.020  1.333
 2CJ  CAD  CAF   aromatic  1.387  0.020  1.387
 2CJ  CAD  CAG   aromatic  1.391  0.020  1.391
 2CJ  CAD  HAD   single    0.930  0.020  1.080
 2CJ  CAE  CAH   aromatic  1.388  0.020  1.388
 2CJ  CAE  CAI   aromatic  1.390  0.020  1.390
 2CJ  CAE  HAE   single    0.930  0.020  1.080
 2CJ  CAF  CAJ   aromatic  1.390  0.020  1.390
 2CJ  CAF  HAF   single    0.930  0.020  1.080
 2CJ  CAG  CAK   aromatic  1.387  0.020  1.387
 2CJ  CAG  HAG   single    0.930  0.020  1.080
 2CJ  CAH  CAL   aromatic  1.389  0.020  1.389
 2CJ  CAH  HAH   single    0.930  0.020  1.080
 2CJ  CAI  CAM   aromatic  1.387  0.020  1.387
 2CJ  CAI  HAI   single    0.930  0.020  1.080
 2CJ  CAJ  CAZ   aromatic  1.390  0.020  1.390
 2CJ  CAJ  HAJ   single    0.930  0.020  1.080
 2CJ  CAK  CAZ   aromatic  1.393  0.020  1.393
 2CJ  CAK  HAK   single    0.930  0.020  1.080
 2CJ  CAL  CBA   aromatic  1.390  0.020  1.390
 2CJ  CAL  HAL   single    0.930  0.020  1.080
 2CJ  CAM  CBA   aromatic  1.393  0.020  1.393
 2CJ  CAM  HAM   single    0.930  0.020  1.080
 2CJ  CAN  CAO   single    1.522  0.020  1.522
 2CJ  CAN  CAT   single    1.527  0.020  1.527
 2CJ  CAN  HAN   single    0.970  0.020  1.090
 2CJ  CAN  HANA  single    0.970  0.020  1.090
 2CJ  CAO  CAU   single    1.526  0.020  1.526
 2CJ  CAO  HAO   single    0.970  0.020  1.090
 2CJ  CAO  HAOA  single    0.970  0.020  1.090
 2CJ  CAP  CAR   single    1.518  0.020  1.518
 2CJ  CAP  NBC   single    1.449  0.020  1.449
 2CJ  CAP  HAP   single    0.970  0.020  1.090
 2CJ  CAP  HAPA  single    0.970  0.020  1.090
 2CJ  CAQ  CAS   single    1.519  0.020  1.519
 2CJ  CAQ  NBC   single    1.448  0.020  1.448
 2CJ  CAQ  HAQ   single    0.970  0.020  1.090
 2CJ  CAQ  HAQA  single    0.970  0.020  1.090
 2CJ  CAR  NBD   single    1.457  0.020  1.457
 2CJ  CAR  HAR   single    0.970  0.020  1.090
 2CJ  CAR  HARA  single    0.970  0.020  1.090
 2CJ  CAS  NBD   single    1.455  0.020  1.455
 2CJ  CAS  HAS   single    0.970  0.020  1.090
 2CJ  CAS  HASA  single    0.970  0.020  1.090
 2CJ  CAT  CBE   single    1.559  0.020  1.559
 2CJ  CAT  HAT   single    0.970  0.020  1.090
 2CJ  CAT  HATA  single    0.970  0.020  1.090
 2CJ  CAU  CBE   single    1.556  0.020  1.556
 2CJ  CAU  HAU   single    0.970  0.020  1.090
 2CJ  CAU  HAUA  single    0.970  0.020  1.090
 2CJ  CAV  CAX   single    1.504  0.020  1.504
 2CJ  CAV  CBE   single    1.531  0.020  1.531
 2CJ  CAV  HAV   single    0.970  0.020  1.090
 2CJ  CAV  HAVA  single    0.970  0.020  1.090
 2CJ  CAW  CAY   single    1.518  0.020  1.518
 2CJ  CAW  CBE   single    1.534  0.020  1.534
 2CJ  CAW  HAW   single    0.970  0.020  1.090
 2CJ  CAW  HAWA  single    0.970  0.020  1.090
 2CJ  CAY  NBC   single    1.353  0.020  1.353
 2CJ  CAZ  CBB   single    1.518  0.020  1.518
 2CJ  CBA  CBB   single    1.517  0.020  1.517
 2CJ  CBB  NBD   single    1.455  0.020  1.455
 2CJ  CBB  HBB   single    0.970  0.020  1.090
 2CJ  OAC  H32   single    0.850  0.020  0.980

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
 2CJ  H32   OAC  CAX  109.75  3.000
 2CJ  HAD   CAD  CAG  120.16  3.000
 2CJ  HAD   CAD  CAF  120.34  3.000
 2CJ  CAG   CAD  CAF  119.50  3.000
 2CJ  HAE   CAE  CAI  120.26  3.000
 2CJ  HAE   CAE  CAH  120.24  3.000
 2CJ  CAI   CAE  CAH  119.50  3.000
 2CJ  HAF   CAF  CAJ  119.78  3.000
 2CJ  HAF   CAF  CAD  120.19  3.000
 2CJ  CAJ   CAF  CAD  120.03  3.000
 2CJ  HAG   CAG  CAK  119.70  3.000
 2CJ  HAG   CAG  CAD  119.98  3.000
 2CJ  CAK   CAG  CAD  120.32  3.000
 2CJ  HAH   CAH  CAL  119.76  3.000
 2CJ  HAH   CAH  CAE  120.20  3.000
 2CJ  CAL   CAH  CAE  120.04  3.000
 2CJ  HAI   CAI  CAM  119.66  3.000
 2CJ  HAI   CAI  CAE  120.02  3.000
 2CJ  CAM   CAI  CAE  120.32  3.000
 2CJ  HAJ   CAJ  CAZ  119.54  3.000
 2CJ  HAJ   CAJ  CAF  119.66  3.000
 2CJ  CAZ   CAJ  CAF  120.80  3.000
 2CJ  HAK   CAK  CAZ  119.82  3.000
 2CJ  HAK   CAK  CAG  119.67  3.000
 2CJ  CAZ   CAK  CAG  120.51  3.000
 2CJ  HAL   CAL  CBA  119.54  3.000
 2CJ  HAL   CAL  CAH  119.65  3.000
 2CJ  CBA   CAL  CAH  120.81  3.000
 2CJ  HAM   CAM  CBA  119.75  3.000
 2CJ  HAM   CAM  CAI  119.75  3.000
 2CJ  CBA   CAM  CAI  120.50  3.000
 2CJ  HANA  CAN  HAN  107.02  3.000
 2CJ  HANA  CAN  CAT  110.89  3.000
 2CJ  HAN   CAN  CAT  112.54  3.000
 2CJ  HANA  CAN  CAO  110.00  3.000
 2CJ  HAN   CAN  CAO  113.78  3.000
 2CJ  CAT   CAN  CAO  102.64  3.000
 2CJ  HAOA  CAO  HAO  107.32  3.000
 2CJ  HAOA  CAO  CAU  110.67  3.000
 2CJ  HAO   CAO  CAU  112.69  3.000
 2CJ  HAOA  CAO  CAN  109.75  3.000
 2CJ  HAO   CAO  CAN  113.82  3.000
 2CJ  CAU   CAO  CAN  102.58  3.000
 2CJ  HAPA  CAP  HAP  107.83  3.000
 2CJ  HAPA  CAP  NBC  109.25  3.000
 2CJ  HAP   CAP  NBC  110.00  3.000
 2CJ  HAPA  CAP  CAR  109.49  3.000
 2CJ  HAP   CAP  CAR  109.82  3.000
 2CJ  NBC   CAP  CAR  110.40  3.000
 2CJ  HAQA  CAQ  HAQ  107.20  3.000
 2CJ  HAQA  CAQ  NBC  111.46  3.000
 2CJ  HAQ   CAQ  NBC  108.90  3.000
 2CJ  HAQA  CAQ  CAS  109.28  3.000
 2CJ  HAQ   CAQ  CAS  109.19  3.000
 2CJ  NBC   CAQ  CAS  110.71  3.000
 2CJ  HARA  CAR  HAR  107.17  3.000
 2CJ  HARA  CAR  NBD  111.33  3.000
 2CJ  HAR   CAR  NBD  110.00  3.000
 2CJ  HARA  CAR  CAP  109.20  3.000
 2CJ  HAR   CAR  CAP  108.13  3.000
 2CJ  NBD   CAR  CAP  110.88  3.000
 2CJ  HASA  CAS  HAS  107.22  3.000
 2CJ  HASA  CAS  NBD  110.09  3.000
 2CJ  HAS   CAS  NBD  111.46  3.000
 2CJ  HASA  CAS  CAQ  107.86  3.000
 2CJ  HAS   CAS  CAQ  109.15  3.000
 2CJ  NBD   CAS  CAQ  110.93  3.000
 2CJ  HATA  CAT  HAT  106.53  3.000
 2CJ  HATA  CAT  CBE  112.46  3.000
 2CJ  HAT   CAT  CBE  109.94  3.000
 2CJ  HATA  CAT  CAN  113.02  3.000
 2CJ  HAT   CAT  CAN  108.65  3.000
 2CJ  CBE   CAT  CAN  106.20  3.000
 2CJ  HAUA  CAU  HAU  106.68  3.000
 2CJ  HAUA  CAU  CBE  112.54  3.000
 2CJ  HAU   CAU  CBE  109.85  3.000
 2CJ  HAUA  CAU  CAO  113.05  3.000
 2CJ  HAU   CAU  CAO  108.80  3.000
 2CJ  CBE   CAU  CAO  105.89  3.000
 2CJ  HAVA  CAV  HAV  105.30  3.000
 2CJ  HAVA  CAV  CBE  110.62  3.000
 2CJ  HAV   CAV  CBE  108.75  3.000
 2CJ  HAVA  CAV  CAX  108.00  3.000
 2CJ  HAV   CAV  CAX  106.80  3.000
 2CJ  CBE   CAV  CAX  116.72  3.000
 2CJ  HAWA  CAW  HAW  105.20  3.000
 2CJ  HAWA  CAW  CBE  109.73  3.000
 2CJ  HAW   CAW  CBE  107.64  3.000
 2CJ  HAWA  CAW  CAY  109.11  3.000
 2CJ  HAW   CAW  CAY  108.30  3.000
 2CJ  CBE   CAW  CAY  116.27  3.000
 2CJ  CAV   CAX  OAC  110.99  3.000
 2CJ  CAV   CAX  OAA  126.80  3.000
 2CJ  OAC   CAX  OAA  122.21  3.000
 2CJ  NBC   CAY  CAW  116.79  3.000
 2CJ  NBC   CAY  OAB  121.13  3.000
 2CJ  CAW   CAY  OAB  122.08  3.000
 2CJ  CBB   CAZ  CAK  121.26  3.000
 2CJ  CBB   CAZ  CAJ  119.86  3.000
 2CJ  CAK   CAZ  CAJ  118.84  3.000
 2CJ  CBB   CBA  CAM  121.63  3.000
 2CJ  CBB   CBA  CAL  119.47  3.000
 2CJ  CAM   CBA  CAL  118.84  3.000
 2CJ  HBB   CBB  NBD  110.22  3.000
 2CJ  HBB   CBB  CBA  107.29  3.000
 2CJ  NBD   CBB  CBA  112.24  3.000
 2CJ  HBB   CBB  CAZ  107.30  3.000
 2CJ  NBD   CBB  CAZ  111.86  3.000
 2CJ  CBA   CBB  CAZ  107.70  3.000
 2CJ  CAY   NBC  CAQ  126.45  3.000
 2CJ  CAY   NBC  CAP  121.42  3.000
 2CJ  CAQ   NBC  CAP  111.91  3.000
 2CJ  CBB   NBD  CAS  111.77  3.000
 2CJ  CBB   NBD  CAR  111.87  3.000
 2CJ  CAS   NBD  CAR  109.17  3.000
 2CJ  CAW   CBE  CAV  113.34  3.000
 2CJ  CAW   CBE  CAU  111.06  3.000
 2CJ  CAV   CBE  CAU  108.90  3.000
 2CJ  CAW   CBE  CAT  108.65  3.000
 2CJ  CAV   CBE  CAT  110.60  3.000
 2CJ  CAU   CBE  CAT  103.87  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
 2CJ  CONST_01  CAZ  CAJ  CAF  CAD    0.00   0.0  0
 2CJ  CONST_02  CAZ  CAK  CAG  CAD    0.00   0.0  0
 2CJ  CONST_03  CBA  CAL  CAH  CAE    0.00   0.0  0
 2CJ  CONST_04  CBA  CAM  CAI  CAE    0.00   0.0  0
 2CJ  CONST_05  CAK  CAG  CAD  CAF    0.00   0.0  0
 2CJ  CONST_06  CAK  CAZ  CAJ  CAF    0.00   0.0  0
 2CJ  CONST_07  CAJ  CAF  CAD  CAG    0.00   0.0  0
 2CJ  CONST_08  CAJ  CAZ  CAK  CAG    0.00   0.0  0
 2CJ  CONST_09  CAM  CAI  CAE  CAH    0.00   0.0  0
 2CJ  CONST_10  CAM  CBA  CAL  CAH    0.00   0.0  0
 2CJ  CONST_11  CAL  CAH  CAE  CAI    0.00   0.0  0
 2CJ  CONST_12  CAL  CBA  CAM  CAI    0.00   0.0  0
 2CJ  CONST_13  CBB  CAZ  CAJ  CAF  180.00   0.0  0
 2CJ  CONST_14  CBB  CAZ  CAK  CAG  180.00   0.0  0
 2CJ  CONST_15  CBB  CBA  CAL  CAH  180.00   0.0  0
 2CJ  CONST_16  CBB  CBA  CAM  CAI  180.00   0.0  0
 2CJ  CONST_17  HAJ  CAJ  CAF  CAD  180.00   0.0  0
 2CJ  CONST_18  HAK  CAK  CAG  CAD  180.00   0.0  0
 2CJ  CONST_19  HAL  CAL  CAH  CAE  180.00   0.0  0
 2CJ  CONST_20  HAM  CAM  CAI  CAE  180.00   0.0  0
 2CJ  CONST_21  HAG  CAG  CAD  CAF  180.00   0.0  0
 2CJ  CONST_22  HAF  CAF  CAD  CAG  180.00   0.0  0
 2CJ  CONST_23  HAI  CAI  CAE  CAH  180.00   0.0  0
 2CJ  CONST_24  HAH  CAH  CAE  CAI  180.00   0.0  0
 2CJ  CONST_25  HAD  CAD  CAF  CAJ  180.00   0.0  0
 2CJ  CONST_26  HAE  CAE  CAH  CAL  180.00   0.0  0
 2CJ  CONST_27  CAP  NBC  CAY  OAB    0.00   0.0  0
 2CJ  CONST_28  CAQ  NBC  CAY  OAB  180.00   0.0  0
 2CJ  CONST_29  CAW  CAY  NBC  CAP  180.00   0.0  0
 2CJ  CONST_30  CAW  CAY  NBC  CAQ    0.00   0.0  0
 2CJ  CONST_31  H32  OAC  CAX  OAA    0.00   0.0  0
 2CJ  Var_01    CBE  CAU  CAO  CAN  -36.56  30.0  1
 2CJ  Var_02    CBE  CAT  CAN  CAO  -34.51  30.0  1
 2CJ  Var_03    CAS  NBD  CAR  CAP  -58.84  30.0  1
 2CJ  Var_04    CAS  CAQ  NBC  CAP   54.96  30.0  1
 2CJ  Var_05    CAR  NBD  CAS  CAQ   58.40  30.0  1
 2CJ  Var_06    CAR  CAP  NBC  CAQ  -55.23  30.0  1
 2CJ  Var_07    CAU  CAO  CAN  CAT   43.58  30.0  1
 2CJ  Var_08    NBD  CAR  CAP  NBC   57.32  30.0  1
 2CJ  Var_09    NBD  CAS  CAQ  NBC  -56.65  30.0  1
 2CJ  Var_10    CBA  CBB  CAZ  CAJ   99.45  30.0  2
 2CJ  Var_11    CAZ  CBB  CBA  CAL  -93.83  30.0  2
 2CJ  Var_12    CBE  CAW  CAY  NBC  179.81  30.0  2
 2CJ  Var_13    CBE  CAV  CAX  OAA   -0.27  30.0  1

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
 2CJ  chir_01  CBE  CAU  CAT  CAW  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
 2CJ  plan-1  CAD  0.020
 2CJ  plan-1  CAF  0.020
 2CJ  plan-1  CAG  0.020
 2CJ  plan-1  CAJ  0.020
 2CJ  plan-1  CAK  0.020
 2CJ  plan-1  CAZ  0.020
 2CJ  plan-1  CBB  0.020
 2CJ  plan-1  HAF  0.020
 2CJ  plan-1  HAG  0.020
 2CJ  plan-1  HAJ  0.020
 2CJ  plan-1  HAK  0.020
 2CJ  plan-1  HAD  0.020
 2CJ  plan-2  CAE  0.020
 2CJ  plan-2  CAH  0.020
 2CJ  plan-2  CAI  0.020
 2CJ  plan-2  CAL  0.020
 2CJ  plan-2  CAM  0.020
 2CJ  plan-2  CBA  0.020
 2CJ  plan-2  CBB  0.020
 2CJ  plan-2  HAE  0.020
 2CJ  plan-2  HAH  0.020
 2CJ  plan-2  HAI  0.020
 2CJ  plan-2  HAL  0.020
 2CJ  plan-2  HAM  0.020
 2CJ  plan-3  OAB  0.020
 2CJ  plan-3  CAP  0.020
 2CJ  plan-3  CAQ  0.020
 2CJ  plan-3  CAW  0.020
 2CJ  plan-3  CAY  0.020
 2CJ  plan-3  NBC  0.020
 2CJ  plan-4  OAA  0.020
 2CJ  plan-4  OAC  0.020
 2CJ  plan-4  CAV  0.020
 2CJ  plan-4  CAX  0.020
 2CJ  plan-4  H32  0.020

