# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 05:39:42 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: N-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(cc1)C(=O)NO)C(=O)NCc2ccccc2
#
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
 FGY  FGY  N-(2,2-dimethylpropyl)-N~2~-[4-(hydroxycarbamoyl)benzene-1-carbonyl]-L-asparaginyl-N-benzyl-L-alaninamide  ligand  73  38  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FGY
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
 FGY  C15  C  C     0   0.562   3.8532  -1.0387  -1.5747
 FGY  C17  C  CH2   0  -0.360   6.2049  -0.7807  -0.8887
 FGY  C20  C  CR16  0  -0.241   8.1253   0.6434   2.0592
 FGY  C21  C  CR16  0  -0.267   7.1777   1.4654   2.6525
 FGY  C22  C  CR16  0  -0.242   5.9049   1.5527   2.1015
 FGY  C28  C  C     0   0.587  -0.1596   1.5193  -0.4650
 FGY  C05  C  CR6   0  -0.060  -6.6611  -1.3539   0.8185
 FGY  C06  C  CR16  0  -0.252  -6.7612  -1.3798  -0.5704
 FGY  C07  C  CR16  0  -0.258  -5.6587  -1.0986  -1.3562
 FGY  C08  C  CR6   0  -0.028  -4.4347  -0.7883  -0.7687
 FGY  C09  C  C     0   0.547  -3.2751  -0.4814  -1.6628
 FGY  C11  C  CH1   0  -0.204  -0.8446  -0.4708  -1.8700
 FGY  C12  C  C     0   0.577   0.2469  -1.3857  -1.3082
 FGY  C14  C  CH1   0  -0.210   2.6268  -1.9340  -1.4175
 FGY  C18  C  CR6   0   0.116   6.5273  -0.0039   0.3647
 FGY  C19  C  CR16  0  -0.311   7.7979  -0.0886   0.9247
 FGY  C23  C  CR16  0  -0.299   5.5826   0.8242   0.9657
 FGY  C25  C  CH3   0  -0.648   2.7983  -3.2051  -2.2521
 FGY  C27  C  CH2   0  -0.622  -0.4772   1.0107  -1.8565
 FGY  C30  C  CH2   0  -0.258   0.2123   3.5852   0.8375
 FGY  C31  C  CT    0  -0.100   1.6359   4.1647   0.8315
 FGY  C32  C  CH3   0  -0.651   1.8214   5.0994  -0.3639
 FGY  C33  C  CH3   0  -0.641   1.8122   4.9564   2.1276
 FGY  C34  C  CH3   0  -0.645   2.6738   3.0464   0.7755
 FGY  C37  C  CR16  0  -0.277  -4.3416  -0.7355   0.6189
 FGY  C38  C  CR16  0  -0.264  -5.4464  -1.0151   1.4078
 FGY  N03  N  NH1   0  -0.381  -7.6394  -2.1791   2.8343
 FGY  N10  N  NH1   0  -0.648  -2.0623  -0.7263  -1.1467
 FGY  N13  N  NH1   0  -0.641   1.4675  -1.1746  -1.8125
 FGY  N16  N  NH1   0  -0.626   4.9108  -1.4194  -0.8462
 FGY  N29  N  NH1   0  -0.644  -0.1399   2.8569  -0.3597
 FGY  O01  O  O     0  -0.455  -9.0064  -1.4103   1.1997
 FGY  O04  O  OH1   0  -0.538  -8.6884  -2.6328   3.5767
 FGY  O24  O  O     0  -0.487   3.8533  -0.0878  -2.3425
 FGY  O26  O  O     0  -0.493  -0.0060  -2.2697  -0.5041
 FGY  O35  O  O     0  -0.484   0.0684   0.7572   0.4626
 FGY  O36  O  O     0  -0.486  -3.4460  -0.0397  -2.7910
 FGY  H1   H  HCH2  0   0.272   6.2280  -0.1194  -1.7551
 FGY  H2   H  HCH2  0   0.271   6.9707  -1.5408  -1.0530
 FGY  H3   H  HCR6  0   0.256   9.1185   0.5644   2.4821
 FGY  H4   H  HCR6  0   0.256   7.4260   2.0315   3.5408
 FGY  H5   H  HCR6  0   0.252   5.1605   2.1912   2.5595
 FGY  H6   H  HCR6  0   0.270  -7.7033  -1.6283  -1.0401
 FGY  H7   H  HCR6  0   0.267  -5.7490  -1.1269  -2.4336
 FGY  H8   H  HCH1  0   0.310  -0.9868  -0.7606  -2.9169
 FGY  H9   H  HCH1  0   0.279   2.5163  -2.2099  -0.3668
 FGY  H10  H  HCR6  0   0.254   8.5388  -0.7375   0.4720
 FGY  H11  H  HCR6  0   0.254   4.5852   0.9032   0.5505
 FGY  H12  H  HCH3  0   0.241   3.6580  -3.7837  -1.9156
 FGY  H13  H  HCH3  0   0.252   1.9141  -3.8336  -2.1581
 FGY  H14  H  HCH3  0   0.237   2.9383  -2.9621  -3.3057
 FGY  H15  H  HCH2  0   0.295  -1.2961   1.5847  -2.2942
 FGY  H16  H  HCH2  0   0.286   0.3774   1.2043  -2.5107
 FGY  H17  H  HCH2  0   0.247   0.0876   2.9167   1.6905
 FGY  H18  H  HCH2  0   0.245  -0.5067   4.4003   0.9583
 FGY  H19  H  HCH3  0   0.225   1.0677   5.8906  -0.3759
 FGY  H20  H  HCH3  0   0.230   2.8019   5.5787  -0.3295
 FGY  H21  H  HCH3  0   0.224   1.7626   4.5620  -1.3123
 FGY  H22  H  HCH3  0   0.225   1.0825   5.7659   2.2032
 FGY  H23  H  HCH3  0   0.225   1.6962   4.3174   3.0060
 FGY  H24  H  HCH3  0   0.229   2.8072   5.4032   2.1763
 FGY  H25  H  HCH3  0   0.226   3.6826   3.4646   0.7974
 FGY  H26  H  HCH3  0   0.224   2.5737   2.3693   1.6262
 FGY  H27  H  HCH3  0   0.225   2.5893   2.4497  -0.1350
 FGY  H28  H  HCR6  0   0.266  -3.4193  -0.4427   1.1042
 FGY  H29  H  HCR6  0   0.274  -5.3517  -0.9370   2.4829
 FGY  H30  H  HNH1  0   0.420  -6.7676  -2.6502   3.0319
 FGY  H31  H  HNH1  0   0.407  -1.9733  -1.2097  -0.2662
 FGY  H32  H  HNH1  0   0.401   1.6142  -0.4705  -2.5195
 FGY  H33  H  HNH1  0   0.409   4.8025  -2.1888  -0.2038
 FGY  H34  H  HNH1  0   0.403  -0.3672   3.3955  -1.1803
 FGY  H35  H  HOH1  0   0.480  -8.8532  -1.9550   4.2445
 FGY  C02  C  C     0   0.500  -7.8890  -1.6511   1.6161

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
 FGY  C25  C14  single    1.530  0.020  1.530
 FGY  O24  C15  double    1.222  0.020  1.222
 FGY  C15  C14  single    1.527  0.020  1.527
 FGY  C15  N16  single    1.339  0.020  1.339
 FGY  C14  N13  single    1.441  0.020  1.441
 FGY  C33  C31  single    1.529  0.020  1.529
 FGY  C17  N16  single    1.444  0.020  1.444
 FGY  C17  C18  single    1.509  0.020  1.509
 FGY  N13  C12  single    1.337  0.020  1.337
 FGY  C18  C19  aromatic  1.391  0.020  1.391
 FGY  C18  C23  aromatic  1.393  0.020  1.393
 FGY  O36  C09  double    1.224  0.020  1.224
 FGY  C31  C32  single    1.529  0.020  1.529
 FGY  C31  C30  single    1.537  0.020  1.537
 FGY  C31  C34  single    1.527  0.020  1.527
 FGY  C19  C20  aromatic  1.389  0.020  1.389
 FGY  N29  C30  single    1.445  0.020  1.445
 FGY  N29  C28  single    1.342  0.020  1.342
 FGY  C12  C11  single    1.531  0.020  1.531
 FGY  C12  O26  double    1.222  0.020  1.222
 FGY  C11  C27  single    1.526  0.020  1.526
 FGY  C11  N10  single    1.439  0.020  1.439
 FGY  C23  C22  aromatic  1.387  0.020  1.387
 FGY  C27  C28  single    1.515  0.020  1.515
 FGY  C09  N10  single    1.341  0.020  1.341
 FGY  C09  C08  single    1.496  0.020  1.496
 FGY  C20  C21  aromatic  1.388  0.020  1.388
 FGY  C28  O35  double    1.222  0.020  1.222
 FGY  C22  C21  aromatic  1.390  0.020  1.390
 FGY  C37  C08  aromatic  1.392  0.020  1.392
 FGY  C37  C38  aromatic  1.386  0.020  1.386
 FGY  C08  C07  aromatic  1.393  0.020  1.393
 FGY  C38  C05  aromatic  1.392  0.020  1.392
 FGY  C07  C06  aromatic  1.383  0.020  1.383
 FGY  C05  C06  aromatic  1.393  0.020  1.393
 FGY  C05  C02  single    1.494  0.020  1.494
 FGY  N03  C02  single    1.351  0.020  1.351
 FGY  N03  O04  single    1.363  0.020  1.363
 FGY  C02  O01  double    1.217  0.020  1.217
 FGY  C17  H1   single    0.970  0.020  1.090
 FGY  C17  H2   single    0.970  0.020  1.090
 FGY  C20  H3   single    0.930  0.020  1.080
 FGY  C21  H4   single    0.930  0.020  1.080
 FGY  C22  H5   single    0.930  0.020  1.080
 FGY  C06  H6   single    0.930  0.020  1.080
 FGY  C07  H7   single    0.930  0.020  1.080
 FGY  C11  H8   single    0.970  0.020  1.090
 FGY  C14  H9   single    0.970  0.020  1.090
 FGY  C19  H10  single    0.930  0.020  1.080
 FGY  C23  H11  single    0.930  0.020  1.080
 FGY  C25  H12  single    0.970  0.020  1.090
 FGY  C25  H13  single    0.970  0.020  1.090
 FGY  C25  H14  single    0.970  0.020  1.090
 FGY  C27  H15  single    0.970  0.020  1.090
 FGY  C27  H16  single    0.970  0.020  1.090
 FGY  C30  H17  single    0.970  0.020  1.090
 FGY  C30  H18  single    0.970  0.020  1.090
 FGY  C32  H19  single    0.970  0.020  1.090
 FGY  C32  H20  single    0.970  0.020  1.090
 FGY  C32  H21  single    0.970  0.020  1.090
 FGY  C33  H22  single    0.970  0.020  1.090
 FGY  C33  H23  single    0.970  0.020  1.090
 FGY  C33  H24  single    0.970  0.020  1.090
 FGY  C34  H25  single    0.970  0.020  1.090
 FGY  C34  H26  single    0.970  0.020  1.090
 FGY  C34  H27  single    0.970  0.020  1.090
 FGY  C37  H28  single    0.930  0.020  1.080
 FGY  C38  H29  single    0.930  0.020  1.080
 FGY  N03  H30  single    0.890  0.020  1.040
 FGY  N10  H31  single    0.860  0.020  1.020
 FGY  N13  H32  single    0.860  0.020  1.020
 FGY  N16  H33  single    0.860  0.020  1.020
 FGY  N29  H34  single    0.860  0.020  1.020
 FGY  O04  H35  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
 FGY  O24  C15  N16  124.25  3.000
 FGY  N16  C15  C14  114.31  3.000
 FGY  O24  C15  C14  121.40  3.000
 FGY  H2   C17  H1   106.74  3.000
 FGY  H2   C17  N16  108.98  3.000
 FGY  H1   C17  N16  108.10  3.000
 FGY  H2   C17  C18  109.49  3.000
 FGY  H1   C17  C18  110.07  3.000
 FGY  N16  C17  C18  113.24  3.000
 FGY  H3   C20  C19  119.79  3.000
 FGY  H3   C20  C21  120.19  3.000
 FGY  C19  C20  C21  120.02  3.000
 FGY  H4   C21  C22  120.18  3.000
 FGY  H4   C21  C20  120.27  3.000
 FGY  C22  C21  C20  119.55  3.000
 FGY  H5   C22  C23  119.77  3.000
 FGY  H5   C22  C21  119.94  3.000
 FGY  C23  C22  C21  120.29  3.000
 FGY  O35  C28  N29  124.01  3.000
 FGY  O35  C28  C27  121.80  3.000
 FGY  N29  C28  C27  114.19  3.000
 FGY  C38  C05  C06  119.30  3.000
 FGY  C06  C05  C02  118.01  3.000
 FGY  C38  C05  C02  122.66  3.000
 FGY  H6   C06  C07  119.63  3.000
 FGY  H6   C06  C05  119.99  3.000
 FGY  C07  C06  C05  120.38  3.000
 FGY  H7   C07  C08  119.97  3.000
 FGY  H7   C07  C06  119.61  3.000
 FGY  C08  C07  C06  120.42  3.000
 FGY  C37  C08  C09  122.43  3.000
 FGY  C37  C08  C07  119.20  3.000
 FGY  C09  C08  C07  118.35  3.000
 FGY  O36  C09  N10  123.18  3.000
 FGY  N10  C09  C08  115.70  3.000
 FGY  O36  C09  C08  121.12  3.000
 FGY  H8   C11  N10  108.87  3.000
 FGY  H8   C11  C27  107.24  3.000
 FGY  N10  C11  C27  111.82  3.000
 FGY  H8   C11  C12  106.56  3.000
 FGY  N10  C11  C12  108.22  3.000
 FGY  C27  C11  C12  113.90  3.000
 FGY  O26  C12  N13  123.46  3.000
 FGY  O26  C12  C11  121.76  3.000
 FGY  N13  C12  C11  114.71  3.000
 FGY  H9   C14  N13  108.39  3.000
 FGY  H9   C14  C25  109.05  3.000
 FGY  N13  C14  C25  112.24  3.000
 FGY  H9   C14  C15  109.18  3.000
 FGY  N13  C14  C15  108.00  3.000
 FGY  C25  C14  C15  109.94  3.000
 FGY  C23  C18  C19  118.82  3.000
 FGY  C23  C18  C17  121.30  3.000
 FGY  C19  C18  C17  119.87  3.000
 FGY  H10  C19  C18  119.51  3.000
 FGY  H10  C19  C20  119.70  3.000
 FGY  C18  C19  C20  120.79  3.000
 FGY  H11  C23  C18  120.17  3.000
 FGY  H11  C23  C22  119.30  3.000
 FGY  C18  C23  C22  120.53  3.000
 FGY  H14  C25  H13  108.44  3.000
 FGY  H14  C25  H12  108.39  3.000
 FGY  H13  C25  H12  107.91  3.000
 FGY  H14  C25  C14  110.87  3.000
 FGY  H13  C25  C14  109.96  3.000
 FGY  H12  C25  C14  111.16  3.000
 FGY  H16  C27  H15  104.68  3.000
 FGY  H16  C27  C11  110.78  3.000
 FGY  H15  C27  C11  109.04  3.000
 FGY  H16  C27  C28  109.04  3.000
 FGY  H15  C27  C28  110.42  3.000
 FGY  C11  C27  C28  112.60  3.000
 FGY  H18  C30  H17  107.17  3.000
 FGY  H18  C30  N29  107.88  3.000
 FGY  H17  C30  N29  108.13  3.000
 FGY  H18  C30  C31  109.17  3.000
 FGY  H17  C30  C31  109.87  3.000
 FGY  N29  C30  C31  114.37  3.000
 FGY  C34  C31  C33  109.39  3.000
 FGY  C34  C31  C32  109.67  3.000
 FGY  C33  C31  C32  109.41  3.000
 FGY  C34  C31  C30  110.71  3.000
 FGY  C32  C31  C30  110.24  3.000
 FGY  C33  C31  C30  107.39  3.000
 FGY  H21  C32  H20  106.97  3.000
 FGY  H21  C32  H19  108.04  3.000
 FGY  H20  C32  H19  107.57  3.000
 FGY  H21  C32  C31  111.83  3.000
 FGY  H20  C32  C31  110.65  3.000
 FGY  H19  C32  C31  111.57  3.000
 FGY  H24  C33  H23  107.48  3.000
 FGY  H24  C33  H22  107.61  3.000
 FGY  H23  C33  H22  107.87  3.000
 FGY  H24  C33  C31  110.78  3.000
 FGY  H23  C33  C31  111.50  3.000
 FGY  H22  C33  C31  111.42  3.000
 FGY  H27  C34  H26  107.68  3.000
 FGY  H27  C34  H25  107.31  3.000
 FGY  H26  C34  H25  107.85  3.000
 FGY  H27  C34  C31  112.23  3.000
 FGY  H26  C34  C31  111.30  3.000
 FGY  H25  C34  C31  110.28  3.000
 FGY  H28  C37  C38  118.58  3.000
 FGY  H28  C37  C08  120.95  3.000
 FGY  C38  C37  C08  120.44  3.000
 FGY  H29  C38  C37  118.77  3.000
 FGY  H29  C38  C05  120.96  3.000
 FGY  C37  C38  C05  120.24  3.000
 FGY  H30  N03  O04  113.73  3.000
 FGY  H30  N03  C02  121.19  3.000
 FGY  O04  N03  C02  118.63  3.000
 FGY  H31  N10  C11  116.70  3.000
 FGY  H31  N10  C09  120.23  3.000
 FGY  C11  N10  C09  122.65  3.000
 FGY  H32  N13  C14  116.30  3.000
 FGY  H32  N13  C12  120.48  3.000
 FGY  C14  N13  C12  123.21  3.000
 FGY  H33  N16  C17  116.91  3.000
 FGY  H33  N16  C15  118.60  3.000
 FGY  C17  N16  C15  124.47  3.000
 FGY  H34  N29  C30  117.41  3.000
 FGY  H34  N29  C28  117.75  3.000
 FGY  C30  N29  C28  124.82  3.000
 FGY  H35  O04  N03  105.93  3.000
 FGY  O01  C02  N03  123.76  3.000
 FGY  O01  C02  C05  122.19  3.000
 FGY  N03  C02  C05  114.03  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
 FGY  CONST_01  C23  C18  C19  C20     0.00   0.0  0
 FGY  CONST_02  C23  C22  C21  C20     0.00   0.0  0
 FGY  CONST_03  C18  C19  C20  C21     0.00   0.0  0
 FGY  CONST_04  C18  C23  C22  C21     0.00   0.0  0
 FGY  CONST_05  C19  C18  C23  C22     0.00   0.0  0
 FGY  CONST_06  C19  C20  C21  C22     0.00   0.0  0
 FGY  CONST_07  C08  C37  C38  C05     0.00   0.0  0
 FGY  CONST_08  C08  C07  C06  C05     0.00   0.0  0
 FGY  CONST_09  C37  C08  C07  C06     0.00   0.0  0
 FGY  CONST_10  C37  C38  C05  C06     0.00   0.0  0
 FGY  CONST_11  C38  C37  C08  C07     0.00   0.0  0
 FGY  CONST_12  C38  C05  C06  C07     0.00   0.0  0
 FGY  CONST_13  C20  C19  C18  C17   180.00   0.0  0
 FGY  CONST_14  C22  C23  C18  C17   180.00   0.0  0
 FGY  CONST_15  C37  C38  C05  C02   180.00   0.0  0
 FGY  CONST_16  C07  C06  C05  C02   180.00   0.0  0
 FGY  CONST_17  C09  C08  C07  C06   180.00   0.0  0
 FGY  CONST_18  C38  C37  C08  C09   180.00   0.0  0
 FGY  CONST_19  H5   C22  C21  C20   180.00   0.0  0
 FGY  CONST_20  H10  C19  C20  C21   180.00   0.0  0
 FGY  CONST_21  H11  C23  C22  C21   180.00   0.0  0
 FGY  CONST_22  H3   C20  C21  C22   180.00   0.0  0
 FGY  CONST_23  H28  C37  C38  C05   180.00   0.0  0
 FGY  CONST_24  H7   C07  C06  C05   180.00   0.0  0
 FGY  CONST_25  H29  C38  C05  C06   180.00   0.0  0
 FGY  CONST_26  H6   C06  C07  C08   180.00   0.0  0
 FGY  CONST_27  H4   C21  C20  C19   180.00   0.0  0
 FGY  CONST_28  O04  N03  C02  C05   180.00   0.0  0
 FGY  CONST_29  C11  N10  C09  C08   180.00   0.0  0
 FGY  CONST_31  H31  N10  C09  C08     0.00   0.0  0
 FGY  CONST_32  O24  C15  N16  C17     0.00   0.0  0
 FGY  CONST_33  C14  C15  N16  C17   180.00   0.0  0
 FGY  CONST_34  C14  N13  C12  C11   180.00   0.0  0
 FGY  CONST_35  O36  C09  N10  C11     0.00   0.0  0
 FGY  CONST_36  O26  C12  N13  C14     0.00   0.0  0
 FGY  CONST_37  C30  N29  C28  C27   180.00   0.0  0
 FGY  CONST_38  O35  C28  N29  C30     0.00   0.0  0
 FGY  CONST_39  O04  N03  C02  O01     0.00   0.0  0
 FGY  CONST_40  H32  N13  C12  C11     0.00   0.0  0
 FGY  CONST_41  H33  N16  C15  C14     0.00   0.0  0
 FGY  CONST_42  H34  N29  C28  C27     0.00   0.0  0
 FGY  Var_01    N03  C02  C05  C06   152.31  30.0  2
 FGY  Var_02    O36  C09  C08  C07    26.08  30.0  2
 FGY  Var_03    N16  C17  C18  C19   137.07  30.0  2
 FGY  Var_04    C18  C17  N16  C15   109.32  30.0  2
 FGY  Var_05    C31  C30  N29  C28   101.85  30.0  3
 FGY  Var_06    N29  C28  C27  C11  -165.20  30.0  3
 FGY  Var_07    N29  C30  C31  C32    58.00  30.0  3
 FGY  Var_08    H22  C33  C31  C30   -59.66  30.0  3
 FGY  Var_09    H19  C32  C31  C30    55.61  30.0  3
 FGY  Var_10    H25  C34  C31  C30  -178.56  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
 FGY  chir_01  C11  C12  C27  N10  positiv
 FGY  chir_02  C14  N13  C25  C15  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
 FGY  plan-1  C17  0.020
 FGY  plan-1  C20  0.020
 FGY  plan-1  C21  0.020
 FGY  plan-1  C22  0.020
 FGY  plan-1  C18  0.020
 FGY  plan-1  C19  0.020
 FGY  plan-1  C23  0.020
 FGY  plan-1  H3   0.020
 FGY  plan-1  H4   0.020
 FGY  plan-1  H5   0.020
 FGY  plan-1  H10  0.020
 FGY  plan-1  H11  0.020
 FGY  plan-2  C05  0.020
 FGY  plan-2  C06  0.020
 FGY  plan-2  C07  0.020
 FGY  plan-2  C08  0.020
 FGY  plan-2  C09  0.020
 FGY  plan-2  C37  0.020
 FGY  plan-2  C38  0.020
 FGY  plan-2  H6   0.020
 FGY  plan-2  H7   0.020
 FGY  plan-2  H28  0.020
 FGY  plan-2  H29  0.020
 FGY  plan-2  C02  0.020
 FGY  plan-3  C15  0.020
 FGY  plan-3  C17  0.020
 FGY  plan-3  C14  0.020
 FGY  plan-3  N16  0.020
 FGY  plan-3  O24  0.020
 FGY  plan-3  H33  0.020
 FGY  plan-4  C28  0.020
 FGY  plan-4  C27  0.020
 FGY  plan-4  C30  0.020
 FGY  plan-4  N29  0.020
 FGY  plan-4  O35  0.020
 FGY  plan-4  H34  0.020
 FGY  plan-5  C08  0.020
 FGY  plan-5  C09  0.020
 FGY  plan-5  C11  0.020
 FGY  plan-5  N10  0.020
 FGY  plan-5  O36  0.020
 FGY  plan-5  H31  0.020
 FGY  plan-6  C11  0.020
 FGY  plan-6  C12  0.020
 FGY  plan-6  C14  0.020
 FGY  plan-6  N13  0.020
 FGY  plan-6  O26  0.020
 FGY  plan-6  H32  0.020
 FGY  plan-7  C05  0.020
 FGY  plan-7  N03  0.020
 FGY  plan-7  O01  0.020
 FGY  plan-7  O04  0.020
 FGY  plan-7  H30  0.020
 FGY  plan-7  C02  0.020

