# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 16:02:19 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: [(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-6-[[(2S)-4-chloro-3-oxo-butan-2-yl]amino]-6-oxo-hexyl]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)CCl
#
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
 FGK  FGK  '[(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-6-[[(2S)-4-chloro-3-oxo-butan-2-yl]amino]-6-oxo-hexyl]azanium'  peptide  77  39  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FGK
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
 FGK  C1   C   C      0   0.537   6.2515   0.7554   1.4423
 FGK  O1   O   O      0  -0.498   5.8973  -0.1010   2.2379
 FGK  C2   C   CH3    0  -0.774   7.4869   1.5902   1.6873
 FGK  N1   N   NH1    0  -0.637   5.6197   1.0212   0.2822
 FGK  C3   C   CH1    0  -0.195   4.4071   0.4192  -0.2075
 FGK  C4   C   C      0   0.562   3.1735   0.9530   0.5294
 FGK  O2   O   O      0  -0.469   3.2069   1.3200   1.6897
 FGK  C5   C   CH2    0  -0.536   4.4074  -1.1231  -0.2093
 FGK  C6   C   CR6    0   0.145   5.5339  -1.6775  -1.0350
 FGK  C7   C   CR16   0  -0.312   6.7145  -2.1215  -0.4457
 FGK  C8   C   CR16   0  -0.306   5.4215  -1.7321  -2.4232
 FGK  C9   C   CR16   0  -0.241   7.7581  -2.6062  -1.2243
 FGK  C10  C   CR16   0  -0.240   6.4618  -2.2137  -3.2053
 FGK  C11  C   CR16   0  -0.271   7.6366  -2.6516  -2.6065
 FGK  N2   N   NH1    0  -0.630   2.0638   0.9498  -0.2285
 FGK  C12  C   CH1    0  -0.231   0.7531   1.3211   0.2416
 FGK  C13  C   C      0   0.571  -0.2573   0.3092  -0.2855
 FGK  O4   O   O      0  -0.485  -0.0976  -0.2555  -1.3567
 FGK  C14  C   CH2    0  -0.393   0.3331   2.7250  -0.2214
 FGK  C15  C   CH2    0  -0.590   1.2350   3.8202   0.3191
 FGK  C16  C   C      0   0.418   0.8186   5.2545  -0.0554
 FGK  O5   O   O      0  -0.607  -0.2527   5.4101  -0.6733
 FGK  O6   O   OC    -1  -0.630   1.6034   6.1564   0.3051
 FGK  N3   N   NH1    0  -0.623  -1.3351   0.1486   0.4977
 FGK  C17  C   CH1    0  -0.238  -2.5119  -0.5919   0.1214
 FGK  C18  C   C      0   0.583  -3.7196   0.3412   0.1760
 FGK  O8   O   O      0  -0.484  -3.7918   1.2383   1.0000
 FGK  C19  C   CH2    0  -0.410  -2.7561  -1.7909   1.0449
 FGK  C20  C   CH2    0  -0.431  -1.6281  -2.8111   0.9990
 FGK  C21  C   CH2    0  -0.449  -1.9040  -3.9985   1.9146
 FGK  C22  C   CH2    0  -0.302  -0.7695  -5.0002   1.8519
 FGK  N4   N   NT3    1  -0.777  -1.0117  -6.1490   2.7644
 FGK  N5   N   NH1    0  -0.638  -4.6905   0.0578  -0.7044
 FGK  C23  C   CH1    0  -0.192  -5.9205   0.8044  -0.7745
 FGK  C24  C   C      0   0.414  -7.0302  -0.0985  -1.2842
 FGK  O10  O   O      0  -0.359  -6.8132  -1.0819  -1.9410
 FGK  C25  C   CH3    0  -0.654  -5.7981   2.0275  -1.6919
 FGK  C26  C   CH2    0  -0.575  -8.4171   0.3516  -0.8991
 FGK  CL1  CL  CL     0  -0.123  -9.6789  -0.5419  -1.7644
 FGK  H2   H   HCH3   0   0.265   8.3620   0.9402   1.7071
 FGK  H3   H   HCH3   0   0.248   7.6518   2.3644   0.9405
 FGK  H4   H   HCH3   0   0.264   7.4133   2.0645   2.6655
 FGK  H5   H   HNH1   0   0.406   5.9992   1.7561  -0.2903
 FGK  H7   H   HCH1   0   0.288   4.3322   0.7381  -1.2506
 FGK  H8   H   HCH2   0   0.275   4.4556  -1.4962   0.8110
 FGK  H9   H   HCH2   0   0.261   3.4529  -1.4532  -0.6258
 FGK  H10  H   HCR6   0   0.246   6.8193  -2.0901   0.6318
 FGK  H11  H   HCR6   0   0.246   4.5060  -1.3986  -2.8998
 FGK  H12  H   HCR6   0   0.253   8.6676  -2.9509  -0.7492
 FGK  H13  H   HCR6   0   0.253   6.3536  -2.2511  -4.2818
 FGK  H14  H   HCR6   0   0.253   8.4500  -3.0295  -3.2125
 FGK  H16  H   HNH1   0   0.395   2.1321   0.6777  -1.1975
 FGK  H18  H   HCH1   0   0.274   0.7700   1.2952   1.3336
 FGK  H19  H   HCH2   0   0.225   0.3217   2.7471  -1.3146
 FGK  H20  H   HCH2   0   0.228  -0.6961   2.8987   0.1008
 FGK  H21  H   HCH2   0   0.227   1.2832   3.7506   1.4113
 FGK  H22  H   HCH2   0   0.227   2.2629   3.6665  -0.0220
 FGK  H25  H   HNH1   0   0.403  -1.3833   0.6685   1.3608
 FGK  H27  H   HCH1   0   0.281  -2.3630  -0.9527  -0.8980
 FGK  H28  H   HCH2   0   0.241  -2.8967  -1.4313   2.0688
 FGK  H29  H   HCH2   0   0.246  -3.6943  -2.2669   0.7486
 FGK  H30  H   HCH2   0   0.235  -1.4937  -3.1632  -0.0281
 FGK  H31  H   HCH2   0   0.237  -0.6879  -2.3398   1.2959
 FGK  H32  H   HCH2   0   0.249  -2.0300  -3.6466   2.9427
 FGK  H33  H   HCH2   0   0.249  -2.8407  -4.4815   1.6229
 FGK  H34  H   HCH2   0   0.292  -0.6522  -5.4156   0.8532
 FGK  H35  H   HCH2   0   0.291   0.1764  -4.5572   2.1564
 FGK  H36  H   HNT3   0   0.469  -1.1021  -5.8510   3.7352
 FGK  H37  H   HNT3   0   0.469  -1.8620  -6.6564   2.5233
 FGK  H38  H   HNT3   0   0.478  -0.2456  -6.8202   2.7311
 FGK  H40  H   HNH1   0   0.406  -4.5364  -0.6552  -1.4016
 FGK  H42  H   HCH1   0   0.291  -6.1816   1.1454   0.2305
 FGK  H43  H   HCH3   0   0.263  -5.0092   2.6787  -1.3198
 FGK  H44  H   HCH3   0   0.245  -5.5506   1.7274  -2.7098
 FGK  H45  H   HCH3   0   0.244  -6.7199   2.6077  -1.7162
 FGK  H46  H   HCH2   0   0.333  -8.5447   0.1890   0.1729
 FGK  H47  H   HCH2   0   0.317  -8.5497   1.4175  -1.0832

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
 FGK  C1   O1   double    1.221  0.020  1.221
 FGK  C1   C2   single    1.511  0.020  1.511
 FGK  C1   N1   single    1.347  0.020  1.347
 FGK  C2   H2   single    0.970  0.020  1.090
 FGK  C2   H3   single    0.970  0.020  1.090
 FGK  C2   H4   single    0.970  0.020  1.090
 FGK  N1   C3   single    1.440  0.020  1.440
 FGK  N1   H5   single    0.860  0.020  1.020
 FGK  C3   C4   single    1.533  0.020  1.533
 FGK  C3   C5   single    1.542  0.020  1.542
 FGK  C3   H7   single    0.970  0.020  1.090
 FGK  C4   O2   double    1.217  0.020  1.217
 FGK  C4   N2   single    1.344  0.020  1.344
 FGK  C5   C6   single    1.503  0.020  1.503
 FGK  C5   H8   single    0.970  0.020  1.090
 FGK  C5   H9   single    0.970  0.020  1.090
 FGK  C6   C7   aromatic  1.392  0.020  1.392
 FGK  C6   C8   aromatic  1.394  0.020  1.394
 FGK  C7   C9   aromatic  1.389  0.020  1.389
 FGK  C7   H10  single    0.930  0.020  1.080
 FGK  C8   C10  aromatic  1.388  0.020  1.388
 FGK  C8   H11  single    0.930  0.020  1.080
 FGK  C9   C11  aromatic  1.388  0.020  1.388
 FGK  C9   H12  single    0.930  0.020  1.080
 FGK  C10  C11  aromatic  1.389  0.020  1.389
 FGK  C10  H13  single    0.930  0.020  1.080
 FGK  C11  H14  single    0.930  0.020  1.080
 FGK  N2   C12  single    1.441  0.020  1.441
 FGK  N2   H16  single    0.860  0.020  1.020
 FGK  C12  C13  single    1.524  0.020  1.524
 FGK  C12  C14  single    1.537  0.020  1.537
 FGK  C12  H18  single    0.970  0.020  1.090
 FGK  C13  O4   double    1.221  0.020  1.221
 FGK  C13  N3   single    1.342  0.020  1.342
 FGK  C14  C15  single    1.518  0.020  1.518
 FGK  C14  H19  single    0.970  0.020  1.090
 FGK  C14  H20  single    0.970  0.020  1.090
 FGK  C15  C16  single    1.540  0.020  1.540
 FGK  C15  H21  single    0.970  0.020  1.090
 FGK  C15  H22  single    0.970  0.020  1.090
 FGK  C16  O5   deloc     1.246  0.020  1.246
 FGK  C16  O6   deloc     1.249  0.020  1.249
 FGK  N3   C17  single    1.440  0.020  1.440
 FGK  N3   H25  single    0.860  0.020  1.020
 FGK  C17  C18  single    1.527  0.020  1.527
 FGK  C17  C19  single    1.533  0.020  1.533
 FGK  C17  H27  single    0.970  0.020  1.090
 FGK  C18  O8   double    1.220  0.020  1.220
 FGK  C18  N5   single    1.341  0.020  1.341
 FGK  C19  C20  single    1.522  0.020  1.522
 FGK  C19  H28  single    0.970  0.020  1.090
 FGK  C19  H29  single    0.970  0.020  1.090
 FGK  C20  C21  single    1.525  0.020  1.525
 FGK  C20  H30  single    0.970  0.020  1.090
 FGK  C20  H31  single    0.970  0.020  1.090
 FGK  C21  C22  single    1.515  0.020  1.515
 FGK  C21  H32  single    0.970  0.020  1.090
 FGK  C21  H33  single    0.970  0.020  1.090
 FGK  C22  N4   single    1.487  0.020  1.487
 FGK  C22  H34  single    0.970  0.020  1.090
 FGK  C22  H35  single    0.970  0.020  1.090
 FGK  N4   H36  single    0.890  0.020  1.040
 FGK  N4   H37  single    0.890  0.020  1.040
 FGK  N4   H38  single    0.890  0.020  1.040
 FGK  N5   C23  single    1.441  0.020  1.441
 FGK  N5   H40  single    0.860  0.020  1.020
 FGK  C23  C24  single    1.519  0.020  1.519
 FGK  C23  C25  single    1.534  0.020  1.534
 FGK  C23  H42  single    0.970  0.020  1.090
 FGK  C24  O10  double    1.202  0.020  1.202
 FGK  C24  C26  single    1.508  0.020  1.508
 FGK  C25  H43  single    0.970  0.020  1.090
 FGK  C25  H44  single    0.970  0.020  1.090
 FGK  C25  H45  single    0.970  0.020  1.090
 FGK  C26  H46  single    0.970  0.020  1.090
 FGK  C26  H47  single    0.970  0.020  1.090
 FGK  CL1  C26  single    1.772  0.020  1.772

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
 FGK  N1   C1   C2   114.45  3.000
 FGK  N1   C1   O1   124.28  3.000
 FGK  C2   C1   O1   121.25  3.000
 FGK  H4   C2   H3   108.46  3.000
 FGK  H4   C2   H2   107.30  3.000
 FGK  H3   C2   H2   108.36  3.000
 FGK  H4   C2   C1   109.32  3.000
 FGK  H3   C2   C1   113.93  3.000
 FGK  H2   C2   C1   109.26  3.000
 FGK  H5   N1   C3   115.45  3.000
 FGK  H5   N1   C1   117.21  3.000
 FGK  C3   N1   C1   127.25  3.000
 FGK  H7   C3   C5   106.89  3.000
 FGK  H7   C3   C4   107.57  3.000
 FGK  C5   C3   C4   110.42  3.000
 FGK  H7   C3   N1   105.08  3.000
 FGK  C5   C3   N1   114.73  3.000
 FGK  C4   C3   N1   111.63  3.000
 FGK  N2   C4   O2   124.11  3.000
 FGK  N2   C4   C3   113.12  3.000
 FGK  O2   C4   C3   122.76  3.000
 FGK  H9   C5   H8   107.02  3.000
 FGK  H9   C5   C6   109.51  3.000
 FGK  H8   C5   C6   110.84  3.000
 FGK  H9   C5   C3   107.60  3.000
 FGK  H8   C5   C3   110.00  3.000
 FGK  C6   C5   C3   111.70  3.000
 FGK  C8   C6   C7   118.52  3.000
 FGK  C8   C6   C5   120.08  3.000
 FGK  C7   C6   C5   121.39  3.000
 FGK  H10  C7   C9   119.67  3.000
 FGK  H10  C7   C6   119.60  3.000
 FGK  C9   C7   C6   120.73  3.000
 FGK  H11  C8   C10  119.46  3.000
 FGK  H11  C8   C6   119.58  3.000
 FGK  C10  C8   C6   120.96  3.000
 FGK  H12  C9   C11  120.01  3.000
 FGK  H12  C9   C7   119.75  3.000
 FGK  C11  C9   C7   120.24  3.000
 FGK  H13  C10  C11  120.14  3.000
 FGK  H13  C10  C8   119.84  3.000
 FGK  C11  C10  C8   120.02  3.000
 FGK  H14  C11  C10  120.28  3.000
 FGK  H14  C11  C9   120.20  3.000
 FGK  C10  C11  C9   119.52  3.000
 FGK  H16  N2   C12  116.39  3.000
 FGK  H16  N2   C4   119.11  3.000
 FGK  C12  N2   C4   124.51  3.000
 FGK  H18  C12  C14  109.09  3.000
 FGK  H18  C12  C13  109.89  3.000
 FGK  C14  C12  C13  108.73  3.000
 FGK  H18  C12  N2   107.81  3.000
 FGK  C14  C12  N2   112.68  3.000
 FGK  C13  C12  N2   108.61  3.000
 FGK  N3   C13  O4   124.16  3.000
 FGK  N3   C13  C12  114.21  3.000
 FGK  O4   C13  C12  121.58  3.000
 FGK  H20  C14  H19  106.37  3.000
 FGK  H20  C14  C15  109.88  3.000
 FGK  H19  C14  C15  110.34  3.000
 FGK  H20  C14  C12  108.29  3.000
 FGK  H19  C14  C12  108.81  3.000
 FGK  C15  C14  C12  112.92  3.000
 FGK  H22  C15  H21  105.11  3.000
 FGK  H22  C15  C16  108.01  3.000
 FGK  H21  C15  C16  108.27  3.000
 FGK  H22  C15  C14  110.23  3.000
 FGK  H21  C15  C14  109.59  3.000
 FGK  C16  C15  C14  115.13  3.000
 FGK  O6   C16  O5   126.38  3.000
 FGK  O6   C16  C15  115.63  3.000
 FGK  O5   C16  C15  117.98  3.000
 FGK  H25  N3   C17  116.71  3.000
 FGK  H25  N3   C13  118.42  3.000
 FGK  C17  N3   C13  124.42  3.000
 FGK  H27  C17  C19  109.02  3.000
 FGK  H27  C17  C18  110.07  3.000
 FGK  C19  C17  C18  109.29  3.000
 FGK  H27  C17  N3   107.60  3.000
 FGK  C19  C17  N3   112.02  3.000
 FGK  C18  C17  N3   108.82  3.000
 FGK  N5   C18  O8   123.77  3.000
 FGK  N5   C18  C17  114.84  3.000
 FGK  O8   C18  C17  121.34  3.000
 FGK  H29  C19  H28  106.65  3.000
 FGK  H29  C19  C20  109.64  3.000
 FGK  H28  C19  C20  110.11  3.000
 FGK  H29  C19  C17  108.31  3.000
 FGK  H28  C19  C17  109.09  3.000
 FGK  C20  C19  C17  112.84  3.000
 FGK  H31  C20  H30  106.75  3.000
 FGK  H31  C20  C21  109.17  3.000
 FGK  H30  C20  C21  109.60  3.000
 FGK  H31  C20  C19  109.90  3.000
 FGK  H30  C20  C19  109.58  3.000
 FGK  C21  C20  C19  111.71  3.000
 FGK  H33  C21  H32  107.10  3.000
 FGK  H33  C21  C22  109.79  3.000
 FGK  H32  C21  C22  109.75  3.000
 FGK  H33  C21  C20  109.80  3.000
 FGK  H32  C21  C20  109.56  3.000
 FGK  C22  C21  C20  110.77  3.000
 FGK  H35  C22  H34  108.58  3.000
 FGK  H35  C22  N4   106.53  3.000
 FGK  H34  C22  N4   106.61  3.000
 FGK  H35  C22  C21  111.74  3.000
 FGK  H34  C22  C21  111.79  3.000
 FGK  N4   C22  C21  111.31  3.000
 FGK  H38  N4   H37  106.95  3.000
 FGK  H38  N4   H36  106.88  3.000
 FGK  H37  N4   H36  107.27  3.000
 FGK  H38  N4   C22  111.49  3.000
 FGK  H37  N4   C22  112.05  3.000
 FGK  H36  N4   C22  111.90  3.000
 FGK  H40  N5   C23  117.59  3.000
 FGK  H40  N5   C18  119.49  3.000
 FGK  C23  N5   C18  122.73  3.000
 FGK  H42  C23  C25  108.68  3.000
 FGK  H42  C23  C24  108.64  3.000
 FGK  C25  C23  C24  109.37  3.000
 FGK  H42  C23  N5   108.72  3.000
 FGK  C25  C23  N5   111.97  3.000
 FGK  C24  C23  N5   109.40  3.000
 FGK  C26  C24  O10  123.33  3.000
 FGK  C26  C24  C23  114.13  3.000
 FGK  O10  C24  C23  122.53  3.000
 FGK  H45  C25  H44  108.54  3.000
 FGK  H45  C25  H43  107.59  3.000
 FGK  H44  C25  H43  108.63  3.000
 FGK  H45  C25  C23  111.75  3.000
 FGK  H44  C25  C23  110.94  3.000
 FGK  H43  C25  C23  109.29  3.000
 FGK  H47  C26  H46  107.29  3.000
 FGK  H47  C26  CL1  108.91  3.000
 FGK  H46  C26  CL1  108.73  3.000
 FGK  CL1  C26  C24  112.32  3.000
 FGK  H47  C26  C24  111.15  3.000
 FGK  H46  C26  C24  108.29  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
 FGK  CONST_01  C11  C9   C7   C6      0.00   0.0  0
 FGK  CONST_02  C11  C10  C8   C6      0.00   0.0  0
 FGK  CONST_03  C10  C8   C6   C7      0.00   0.0  0
 FGK  CONST_04  C10  C11  C9   C7      0.00   0.0  0
 FGK  CONST_05  C9   C7   C6   C8      0.00   0.0  0
 FGK  CONST_06  C9   C11  C10  C8      0.00   0.0  0
 FGK  CONST_07  C9   C7   C6   C5    180.00   0.0  0
 FGK  CONST_08  C10  C8   C6   C5    180.00   0.0  0
 FGK  CONST_09  H12  C9   C7   C6    180.00   0.0  0
 FGK  CONST_10  H13  C10  C8   C6    180.00   0.0  0
 FGK  CONST_11  H11  C8   C6   C7    180.00   0.0  0
 FGK  CONST_12  H14  C11  C9   C7    180.00   0.0  0
 FGK  CONST_13  H10  C7   C6   C8    180.00   0.0  0
 FGK  CONST_14  C3   N1   C1   O1      0.00   0.0  0
 FGK  CONST_15  C3   N1   C1   C2    180.00   0.0  0
 FGK  CONST_16  C12  N2   C4   C3    180.00   0.0  0
 FGK  CONST_17  C12  N2   C4   O2      0.00   0.0  0
 FGK  CONST_18  C17  N3   C13  C12   180.00   0.0  0
 FGK  CONST_19  C17  N3   C13  O4      0.00   0.0  0
 FGK  CONST_20  C23  N5   C18  C17   180.00   0.0  0
 FGK  CONST_21  C23  N5   C18  O8      0.00   0.0  0
 FGK  CONST_22  H5   N1   C1   O1    180.00   0.0  0
 FGK  CONST_23  H16  N2   C4   C3      0.00   0.0  0
 FGK  CONST_24  H25  N3   C13  C12     0.00   0.0  0
 FGK  CONST_25  H40  N5   C18  C17     0.00   0.0  0
 FGK  Var_01    C7   C6   C5   C3     99.15  30.0  2
 FGK  Var_02    C16  C15  C14  C12  -177.05  30.0  3
 FGK  Var_03    O5   C16  C15  C14     5.08  30.0  3
 FGK  Var_04    C21  C20  C19  C17  -179.39  30.0  3
 FGK  Var_05    C22  C21  C20  C19   179.97  30.0  3
 FGK  Var_06    N4   C22  C21  C20   178.70  30.0  3
 FGK  Var_07    CL1  C26  C24  C23   169.04  30.0  3
 FGK  Var_08    H2   C2   C1   O1     62.86  30.0  3
 FGK  Var_09    H36  N4   C22  C21   -59.81  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
 FGK  chir_01  C3   N1  C4   C5   positiv
 FGK  chir_02  C12  N2  C13  C14  positiv
 FGK  chir_03  C17  N3  C18  C19  positiv
 FGK  chir_04  C23  N5  C24  C25  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
 FGK  plan-1  C5   0.020
 FGK  plan-1  C6   0.020
 FGK  plan-1  C7   0.020
 FGK  plan-1  C8   0.020
 FGK  plan-1  C9   0.020
 FGK  plan-1  C10  0.020
 FGK  plan-1  C11  0.020
 FGK  plan-1  H10  0.020
 FGK  plan-1  H11  0.020
 FGK  plan-1  H12  0.020
 FGK  plan-1  H13  0.020
 FGK  plan-1  H14  0.020
 FGK  plan-2  C23  0.020
 FGK  plan-2  C24  0.020
 FGK  plan-2  O10  0.020
 FGK  plan-2  C26  0.020
 FGK  plan-3  C15  0.020
 FGK  plan-3  C16  0.020
 FGK  plan-3  O5   0.020
 FGK  plan-3  O6   0.020
 FGK  plan-4  C1   0.020
 FGK  plan-4  O1   0.020
 FGK  plan-4  C2   0.020
 FGK  plan-4  N1   0.020
 FGK  plan-4  C3   0.020
 FGK  plan-4  H5   0.020
 FGK  plan-5  C3   0.020
 FGK  plan-5  C4   0.020
 FGK  plan-5  O2   0.020
 FGK  plan-5  N2   0.020
 FGK  plan-5  C12  0.020
 FGK  plan-5  H16  0.020
 FGK  plan-6  C12  0.020
 FGK  plan-6  C13  0.020
 FGK  plan-6  O4   0.020
 FGK  plan-6  N3   0.020
 FGK  plan-6  C17  0.020
 FGK  plan-6  H25  0.020
 FGK  plan-7  C17  0.020
 FGK  plan-7  C18  0.020
 FGK  plan-7  O8   0.020
 FGK  plan-7  N5   0.020
 FGK  plan-7  C23  0.020
 FGK  plan-7  H40  0.020

