# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 23:46:27 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[(pyridin-3-yl)methyl]-D-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@H](CN[C@H](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3
#
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
 G0J  G0J  Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[(pyridin-3-yl)methyl]-D-phenylalaninamide  ligand  72  36  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G0J
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
 G0J  C20  C  C     0   0.553  -2.3183  -0.6973  -0.1715
 G0J  C14  C  CR6   0   0.130  -2.3446   2.1914   0.3501
 G0J  C16  C  CR16  0  -0.244  -1.4575   3.0567   2.4272
 G0J  C18  C  CR16  0  -0.245  -3.8233   2.7397   2.1891
 G0J  C15  C  CR16  0  -0.292  -1.2624   2.5901   1.1345
 G0J  C23  C  CH2   0  -0.330  -4.5116  -1.7306   0.2155
 G0J  C13  C  CH2   0  -0.512  -2.1460   1.6648  -1.0419
 G0J  C12  C  CH1   0  -0.185  -1.5389   0.2456  -1.0839
 G0J  C10  C  CH2   0  -0.258   0.7417   0.5004  -1.8217
 G0J  C17  C  CR16  0  -0.272  -2.7385   3.1324   2.9607
 G0J  C25  C  CR16  0  -0.174  -6.7342  -1.8421  -0.9804
 G0J  C27  C  CR16  0  -0.067  -8.4667  -0.3484  -0.3144
 G0J  C01  C  CH3   0  -0.671   3.9395  -1.7561   3.2288
 G0J  C02  C  CT    0   0.193   4.4908  -2.2392   1.8917
 G0J  C03  C  CH3   0  -0.663   5.8884  -1.6947   1.6252
 G0J  C04  C  CH3   0  -0.660   4.5164  -3.7634   1.8728
 G0J  C06  C  C     0   0.770   3.2871  -0.6578   0.4697
 G0J  C09  C  CH1   0  -0.102   2.1956   0.5603  -1.3694
 G0J  C19  C  CR16  0  -0.307  -3.6239   2.2737   0.8958
 G0J  C24  C  CR6   0  -0.029  -5.9305  -1.2868   0.0062
 G0J  C26  C  CR16  0  -0.319  -8.0262  -1.3661  -1.1461
 G0J  C29  C  CR16  0  -0.081  -6.4800  -0.2738   0.7867
 G0J  C30  C  CH2   0  -0.516   3.1202   0.8006  -2.5733
 G0J  C31  C  CR6   0   0.149   4.5715   0.8264  -2.1898
 G0J  C32  C  CR16  0  -0.297   5.1633   2.0006  -1.7307
 G0J  C33  C  CR16  0  -0.242   6.4924   2.0212  -1.3333
 G0J  C34  C  CR16  0  -0.271   7.2535   0.8603  -1.3866
 G0J  C35  C  CR16  0  -0.230   6.6754  -0.3158  -1.8435
 G0J  C36  C  CR16  0  -0.314   5.3452  -0.3302  -2.2416
 G0J  N08  N  NH1   0  -0.663   2.5490  -0.6523  -0.6657
 G0J  N11  N  NH1   0  -0.594  -0.1471   0.2682  -0.7073
 G0J  N22  N  NH1   0  -0.629  -3.6063  -0.8641  -0.5132
 G0J  N28  N  N     0  -0.402  -7.7125   0.1900   0.6386
 G0J  O05  O  O2    0  -0.507   3.6038  -1.9135   0.7918
 G0J  O07  O  O     0  -0.507   3.5775   0.3297   1.1099
 G0J  O21  O  O     0  -0.485  -1.8096  -1.2518   0.7903
 G0J  H1   H  HCR6  0   0.249  -0.6051   3.3639   3.0204
 G0J  H2   H  HCR6  0   0.250  -4.8270   2.8019   2.5906
 G0J  H3   H  HCR6  0   0.249  -0.2610   2.5254   0.7307
 G0J  H4   H  HCH2  0   0.266  -4.2571  -1.6875   1.2746
 G0J  H5   H  HCH2  0   0.259  -4.3949  -2.7711  -0.1010
 G0J  H6   H  HCH2  0   0.247  -3.0959   1.6706  -1.5810
 G0J  H7   H  HCH2  0   0.263  -1.4811   2.3228  -1.6067
 G0J  H8   H  HCH1  0   0.250  -1.6741  -0.1302  -2.1129
 G0J  H9   H  HCH2  0   0.233   0.4955   1.4587  -2.2868
 G0J  H10  H  HCH2  0   0.198   0.6366  -0.2625  -2.6127
 G0J  H11  H  HCR6  0   0.251  -2.8907   3.5000   3.9674
 G0J  H12  H  HCR6  0   0.274  -6.3566  -2.6403  -1.6084
 G0J  H13  H  HCR6  0   0.267  -9.4715   0.0453  -0.4184
 G0J  H14  H  HCH3  0   0.233   2.8957  -2.0500   3.3516
 G0J  H15  H  HCH3  0   0.230   4.5072  -2.2217   4.0355
 G0J  H16  H  HCH3  0   0.246   4.0134  -0.6782   3.3455
 G0J  H17  H  HCH3  0   0.244   5.9214  -0.6073   1.6375
 G0J  H18  H  HCH3  0   0.229   6.5711  -2.0605   2.3934
 G0J  H19  H  HCH3  0   0.233   6.2620  -2.0336   0.6577
 G0J  H20  H  HCH3  0   0.236   4.8689  -4.1449   0.9133
 G0J  H21  H  HCH3  0   0.229   5.1902  -4.1305   2.6469
 G0J  H22  H  HCH3  0   0.236   3.5268  -4.1803   2.0677
 G0J  H23  H  HCH1  0   0.261   2.3043   1.3855  -0.6653
 G0J  H24  H  HCR6  0   0.242  -4.4776   1.9744   0.2987
 G0J  H25  H  HCR6  0   0.274  -8.6813  -1.7761  -1.9022
 G0J  H26  H  HCR6  0   0.261  -5.8845   0.1749   1.5769
 G0J  H27  H  HCH2  0   0.243   2.9437   0.0183  -3.3176
 G0J  H28  H  HCH2  0   0.252   2.8349   1.7477  -3.0380
 G0J  H29  H  HCR6  0   0.240   4.5752   2.9105  -1.6854
 G0J  H30  H  HCR6  0   0.249   6.9353   2.9452  -0.9836
 G0J  H31  H  HCR6  0   0.249   8.2910   0.8737  -1.0782
 G0J  H32  H  HCR6  0   0.248   7.2627  -1.2242  -1.8914
 G0J  H33  H  HCR6  0   0.242   4.9047  -1.2530  -2.6007
 G0J  H34  H  HNH1  0   0.388   2.4782  -1.5207  -1.1759
 G0J  H35  H  HNH1  0   0.350   0.1053  -0.5923  -0.2394
 G0J  H37  H  HNH1  0   0.403  -3.9335  -0.4733  -1.3826

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
 G0J  C03  C02  single    1.524  0.020  1.524
 G0J  C32  C33  aromatic  1.387  0.020  1.387
 G0J  C32  C31  aromatic  1.393  0.020  1.393
 G0J  C30  C31  single    1.501  0.020  1.501
 G0J  C30  C09  single    1.537  0.020  1.537
 G0J  C33  C34  aromatic  1.389  0.020  1.389
 G0J  C27  C26  aromatic  1.386  0.020  1.386
 G0J  C27  N28  aromatic  1.329  0.020  1.329
 G0J  C31  C36  aromatic  1.392  0.020  1.392
 G0J  C26  C25  aromatic  1.387  0.020  1.387
 G0J  C02  O05  single    1.450  0.020  1.450
 G0J  C02  C01  single    1.525  0.020  1.525
 G0J  C02  C04  single    1.524  0.020  1.524
 G0J  C09  N08  single    1.446  0.020  1.446
 G0J  C09  C10  single    1.524  0.020  1.524
 G0J  N28  C29  aromatic  1.325  0.020  1.325
 G0J  O05  C06  single    1.335  0.020  1.335
 G0J  N08  C06  single    1.354  0.020  1.354
 G0J  C34  C35  aromatic  1.388  0.020  1.388
 G0J  C36  C35  aromatic  1.389  0.020  1.389
 G0J  C06  O07  double    1.212  0.020  1.212
 G0J  C25  C24  aromatic  1.388  0.020  1.388
 G0J  C10  N11  single    1.444  0.020  1.444
 G0J  C29  C24  aromatic  1.392  0.020  1.392
 G0J  C24  C23  single    1.501  0.020  1.501
 G0J  N11  C12  single    1.442  0.020  1.442
 G0J  C23  N22  single    1.450  0.020  1.450
 G0J  N22  C20  single    1.343  0.020  1.343
 G0J  C12  C20  single    1.526  0.020  1.526
 G0J  C12  C13  single    1.544  0.020  1.544
 G0J  C18  C19  aromatic  1.389  0.020  1.389
 G0J  C18  C17  aromatic  1.388  0.020  1.388
 G0J  C19  C14  aromatic  1.393  0.020  1.393
 G0J  C20  O21  double    1.221  0.020  1.221
 G0J  C17  C16  aromatic  1.390  0.020  1.390
 G0J  C14  C13  single    1.501  0.020  1.501
 G0J  C14  C15  aromatic  1.395  0.020  1.395
 G0J  C16  C15  aromatic  1.388  0.020  1.388
 G0J  C16  H1   single    0.930  0.020  1.080
 G0J  C18  H2   single    0.930  0.020  1.080
 G0J  C15  H3   single    0.930  0.020  1.080
 G0J  C23  H4   single    0.970  0.020  1.090
 G0J  C23  H5   single    0.970  0.020  1.090
 G0J  C13  H6   single    0.970  0.020  1.090
 G0J  C13  H7   single    0.970  0.020  1.090
 G0J  C12  H8   single    0.970  0.020  1.090
 G0J  C10  H9   single    0.970  0.020  1.090
 G0J  C10  H10  single    0.970  0.020  1.090
 G0J  C17  H11  single    0.930  0.020  1.080
 G0J  C25  H12  single    0.930  0.020  1.080
 G0J  C27  H13  single    0.930  0.020  1.080
 G0J  C01  H14  single    0.970  0.020  1.090
 G0J  C01  H15  single    0.970  0.020  1.090
 G0J  C01  H16  single    0.970  0.020  1.090
 G0J  C03  H17  single    0.970  0.020  1.090
 G0J  C03  H18  single    0.970  0.020  1.090
 G0J  C03  H19  single    0.970  0.020  1.090
 G0J  C04  H20  single    0.970  0.020  1.090
 G0J  C04  H21  single    0.970  0.020  1.090
 G0J  C04  H22  single    0.970  0.020  1.090
 G0J  C09  H23  single    0.970  0.020  1.090
 G0J  C19  H24  single    0.930  0.020  1.080
 G0J  C26  H25  single    0.930  0.020  1.080
 G0J  C29  H26  single    0.930  0.020  1.080
 G0J  C30  H27  single    0.970  0.020  1.090
 G0J  C30  H28  single    0.970  0.020  1.090
 G0J  C32  H29  single    0.930  0.020  1.080
 G0J  C33  H30  single    0.930  0.020  1.080
 G0J  C34  H31  single    0.930  0.020  1.080
 G0J  C35  H32  single    0.930  0.020  1.080
 G0J  C36  H33  single    0.930  0.020  1.080
 G0J  N08  H34  single    0.860  0.020  1.020
 G0J  N11  H35  single    0.890  0.020  1.040
 G0J  N22  H37  single    0.860  0.020  1.020

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
 G0J  O21  C20  N22  122.92  3.000
 G0J  O21  C20  C12  122.59  3.000
 G0J  N22  C20  C12  114.49  3.000
 G0J  C19  C14  C13  120.35  3.000
 G0J  C13  C14  C15  121.27  3.000
 G0J  C19  C14  C15  118.37  3.000
 G0J  H1   C16  C17  119.99  3.000
 G0J  H1   C16  C15  119.66  3.000
 G0J  C17  C16  C15  120.35  3.000
 G0J  H2   C18  C19  119.84  3.000
 G0J  H2   C18  C17  120.14  3.000
 G0J  C19  C18  C17  120.02  3.000
 G0J  H3   C15  C16  119.86  3.000
 G0J  H3   C15  C14  119.42  3.000
 G0J  C16  C15  C14  120.72  3.000
 G0J  H5   C23  H4   107.08  3.000
 G0J  H5   C23  N22  110.88  3.000
 G0J  H4   C23  N22  108.61  3.000
 G0J  H5   C23  C24  109.98  3.000
 G0J  H4   C23  C24  110.15  3.000
 G0J  N22  C23  C24  110.09  3.000
 G0J  H7   C13  H6   105.72  3.000
 G0J  H7   C13  C12  107.47  3.000
 G0J  H6   C13  C12  109.48  3.000
 G0J  H7   C13  C14  110.39  3.000
 G0J  H6   C13  C14  109.92  3.000
 G0J  C12  C13  C14  113.55  3.000
 G0J  H8   C12  N11  111.54  3.000
 G0J  H8   C12  C13  106.86  3.000
 G0J  N11  C12  C13  110.98  3.000
 G0J  H8   C12  C20  106.52  3.000
 G0J  C13  C12  C20  110.53  3.000
 G0J  N11  C12  C20  110.28  3.000
 G0J  H10  C10  H9   106.23  3.000
 G0J  H10  C10  N11  112.53  3.000
 G0J  H9   C10  N11  109.31  3.000
 G0J  H10  C10  C09  109.31  3.000
 G0J  H9   C10  C09  107.86  3.000
 G0J  N11  C10  C09  111.37  3.000
 G0J  H11  C17  C18  120.21  3.000
 G0J  H11  C17  C16  120.34  3.000
 G0J  C18  C17  C16  119.45  3.000
 G0J  H12  C25  C26  120.55  3.000
 G0J  H12  C25  C24  120.31  3.000
 G0J  C26  C25  C24  119.14  3.000
 G0J  H13  C27  N28  116.59  3.000
 G0J  H13  C27  C26  120.23  3.000
 G0J  N28  C27  C26  123.18  3.000
 G0J  H16  C01  H15  107.97  3.000
 G0J  H16  C01  H14  108.67  3.000
 G0J  H15  C01  H14  107.43  3.000
 G0J  H16  C01  C02  112.57  3.000
 G0J  H15  C01  C02  108.97  3.000
 G0J  H14  C01  C02  111.05  3.000
 G0J  O05  C02  C04  103.03  3.000
 G0J  C04  C02  C03  109.86  3.000
 G0J  O05  C02  C03  110.37  3.000
 G0J  C04  C02  C01  109.50  3.000
 G0J  O05  C02  C01  111.89  3.000
 G0J  C03  C02  C01  111.83  3.000
 G0J  H19  C03  H18  107.82  3.000
 G0J  H19  C03  H17  108.07  3.000
 G0J  H18  C03  H17  107.95  3.000
 G0J  H19  C03  C02  110.99  3.000
 G0J  H18  C03  C02  109.33  3.000
 G0J  H17  C03  C02  112.52  3.000
 G0J  H22  C04  H21  107.76  3.000
 G0J  H22  C04  H20  108.44  3.000
 G0J  H21  C04  H20  107.89  3.000
 G0J  H22  C04  C02  111.37  3.000
 G0J  H21  C04  C02  109.78  3.000
 G0J  H20  C04  C02  111.47  3.000
 G0J  O07  C06  O05  125.61  3.000
 G0J  O07  C06  N08  124.75  3.000
 G0J  O05  C06  N08  109.61  3.000
 G0J  H23  C09  N08  107.23  3.000
 G0J  H23  C09  C30  109.12  3.000
 G0J  N08  C09  C30  111.43  3.000
 G0J  H23  C09  C10  108.45  3.000
 G0J  N08  C09  C10  110.17  3.000
 G0J  C30  C09  C10  110.34  3.000
 G0J  H24  C19  C18  119.50  3.000
 G0J  H24  C19  C14  119.41  3.000
 G0J  C18  C19  C14  121.08  3.000
 G0J  C29  C24  C25  117.45  3.000
 G0J  C29  C24  C23  120.67  3.000
 G0J  C25  C24  C23  121.87  3.000
 G0J  H25  C26  C27  120.37  3.000
 G0J  H25  C26  C25  121.19  3.000
 G0J  C27  C26  C25  118.45  3.000
 G0J  H26  C29  N28  116.52  3.000
 G0J  H26  C29  C24  119.47  3.000
 G0J  N28  C29  C24  124.00  3.000
 G0J  H28  C30  H27  106.76  3.000
 G0J  H28  C30  C31  110.24  3.000
 G0J  H27  C30  C31  109.99  3.000
 G0J  H28  C30  C09  108.16  3.000
 G0J  H27  C30  C09  108.91  3.000
 G0J  C31  C30  C09  112.59  3.000
 G0J  C36  C31  C32  118.45  3.000
 G0J  C36  C31  C30  120.89  3.000
 G0J  C32  C31  C30  120.63  3.000
 G0J  H29  C32  C33  119.68  3.000
 G0J  H29  C32  C31  119.39  3.000
 G0J  C33  C32  C31  120.93  3.000
 G0J  H30  C33  C34  120.10  3.000
 G0J  H30  C33  C32  119.80  3.000
 G0J  C34  C33  C32  120.09  3.000
 G0J  H31  C34  C35  120.23  3.000
 G0J  H31  C34  C33  120.25  3.000
 G0J  C35  C34  C33  119.51  3.000
 G0J  H32  C35  C36  119.89  3.000
 G0J  H32  C35  C34  119.97  3.000
 G0J  C36  C35  C34  120.14  3.000
 G0J  H33  C36  C35  119.55  3.000
 G0J  H33  C36  C31  119.59  3.000
 G0J  C35  C36  C31  120.87  3.000
 G0J  H34  N08  C09  117.28  3.000
 G0J  H34  N08  C06  117.28  3.000
 G0J  C09  N08  C06  123.00  3.000
 G0J  H35  N11  C10  109.89  3.000
 G0J  H35  N11  C12  110.39  3.000
 G0J  C10  N11  C12  113.27  3.000
 G0J  H37  N22  C23  117.56  3.000
 G0J  H37  N22  C20  118.86  3.000
 G0J  C23  N22  C20  123.05  3.000
 G0J  C29  N28  C27  117.78  3.000
 G0J  C06  O05  C02  122.66  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
 G0J  CONST_01  C17  C18  C19  C14     0.00   0.0  0
 G0J  CONST_02  C17  C16  C15  C14     0.00   0.0  0
 G0J  CONST_03  C19  C18  C17  C16     0.00   0.0  0
 G0J  CONST_04  C19  C14  C15  C16     0.00   0.0  0
 G0J  CONST_05  C15  C14  C19  C18     0.00   0.0  0
 G0J  CONST_06  C15  C16  C17  C18     0.00   0.0  0
 G0J  CONST_07  N28  C27  C26  C25     0.00   0.0  0
 G0J  CONST_08  N28  C29  C24  C25     0.00   0.0  0
 G0J  CONST_09  C24  C25  C26  C27     0.00   0.0  0
 G0J  CONST_10  C24  C29  N28  C27     0.00   0.0  0
 G0J  CONST_11  C29  N28  C27  C26     0.00   0.0  0
 G0J  CONST_12  C29  C24  C25  C26     0.00   0.0  0
 G0J  CONST_13  C34  C33  C32  C31     0.00   0.0  0
 G0J  CONST_14  C34  C35  C36  C31     0.00   0.0  0
 G0J  CONST_15  C35  C34  C33  C32     0.00   0.0  0
 G0J  CONST_16  C35  C36  C31  C32     0.00   0.0  0
 G0J  CONST_17  C36  C31  C32  C33     0.00   0.0  0
 G0J  CONST_18  C36  C35  C34  C33     0.00   0.0  0
 G0J  CONST_19  C13  C14  C15  C16   180.00   0.0  0
 G0J  CONST_20  C13  C14  C19  C18   180.00   0.0  0
 G0J  CONST_21  C26  C25  C24  C23   180.00   0.0  0
 G0J  CONST_22  N28  C29  C24  C23   180.00   0.0  0
 G0J  CONST_23  C33  C32  C31  C30   180.00   0.0  0
 G0J  CONST_24  C35  C36  C31  C30   180.00   0.0  0
 G0J  CONST_25  H2   C18  C19  C14   180.00   0.0  0
 G0J  CONST_26  H1   C16  C15  C14   180.00   0.0  0
 G0J  CONST_27  H24  C19  C14  C15   180.00   0.0  0
 G0J  CONST_28  H11  C17  C16  C15   180.00   0.0  0
 G0J  CONST_29  H3   C15  C16  C17   180.00   0.0  0
 G0J  CONST_30  H13  C27  C26  C25   180.00   0.0  0
 G0J  CONST_31  H26  C29  C24  C25   180.00   0.0  0
 G0J  CONST_32  H12  C25  C26  C27   180.00   0.0  0
 G0J  CONST_33  H25  C26  C25  C24   180.00   0.0  0
 G0J  CONST_34  H30  C33  C32  C31   180.00   0.0  0
 G0J  CONST_35  H32  C35  C36  C31   180.00   0.0  0
 G0J  CONST_36  H31  C34  C33  C32   180.00   0.0  0
 G0J  CONST_37  H33  C36  C31  C32   180.00   0.0  0
 G0J  CONST_38  H29  C32  C33  C34   180.00   0.0  0
 G0J  CONST_39  C12  C20  N22  C23   180.00   0.0  0
 G0J  CONST_40  O21  C20  N22  C23     0.00   0.0  0
 G0J  CONST_41  H37  N22  C20  C12     0.00   0.0  0
 G0J  Var_01    C12  C13  C14  C15    72.59  30.0  2
 G0J  Var_02    N22  C23  C24  C25    94.46  30.0  2
 G0J  Var_03    C32  C31  C30  C09   -85.21  30.0  2
 G0J  Var_04    C24  C23  N22  C20   155.76  30.0  2
 G0J  Var_05    C09  C10  N11  C12   178.18  30.0  1
 G0J  Var_06    N08  C06  O05  C02   174.32  30.0  3
 G0J  Var_07    O05  C06  N08  C09  -171.77  30.0  2
 G0J  Var_08    H17  C03  C02  C01   -57.71  30.0  3
 G0J  Var_09    H20  C04  C02  C01   177.72  30.0  3
 G0J  Var_10    H14  C01  C02  C03   172.98  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
 G0J  chir_01  C12  N11  C20  C13  negativ
 G0J  chir_02  C09  N08  C10  C30  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
 G0J  plan-1  C14  0.020
 G0J  plan-1  C16  0.020
 G0J  plan-1  C18  0.020
 G0J  plan-1  C15  0.020
 G0J  plan-1  C13  0.020
 G0J  plan-1  C17  0.020
 G0J  plan-1  C19  0.020
 G0J  plan-1  H1   0.020
 G0J  plan-1  H2   0.020
 G0J  plan-1  H3   0.020
 G0J  plan-1  H11  0.020
 G0J  plan-1  H24  0.020
 G0J  plan-2  C23  0.020
 G0J  plan-2  C25  0.020
 G0J  plan-2  C27  0.020
 G0J  plan-2  C24  0.020
 G0J  plan-2  C26  0.020
 G0J  plan-2  C29  0.020
 G0J  plan-2  N28  0.020
 G0J  plan-2  H12  0.020
 G0J  plan-2  H13  0.020
 G0J  plan-2  H25  0.020
 G0J  plan-2  H26  0.020
 G0J  plan-3  C30  0.020
 G0J  plan-3  C31  0.020
 G0J  plan-3  C32  0.020
 G0J  plan-3  C33  0.020
 G0J  plan-3  C34  0.020
 G0J  plan-3  C35  0.020
 G0J  plan-3  C36  0.020
 G0J  plan-3  H29  0.020
 G0J  plan-3  H30  0.020
 G0J  plan-3  H31  0.020
 G0J  plan-3  H32  0.020
 G0J  plan-3  H33  0.020
 G0J  plan-4  C20  0.020
 G0J  plan-4  C23  0.020
 G0J  plan-4  C12  0.020
 G0J  plan-4  N22  0.020
 G0J  plan-4  O21  0.020
 G0J  plan-4  H37  0.020
 G0J  plan-5  C06  0.020
 G0J  plan-5  N08  0.020
 G0J  plan-5  O05  0.020
 G0J  plan-5  O07  0.020

