# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 15:27:41 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(C2CCN(CC2)C(=O)C3CCCC3)c4c(C)c(NC(=O)c5cccc(c5)C#N)ccc14
#
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
 F7J  F7J  3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide  ligand  67  35  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_F7J
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
 F7J  N3   N  NH1   0  -0.760  -3.6552  -0.2385  -0.5659
 F7J  C4   C  CR16  0  -0.298  -2.7165  -2.4571  -0.7749
 F7J  N2   N  NT    0  -0.446   4.4779   1.4318   0.4681
 F7J  C7   C  CR56  0  -0.000  -0.1429  -1.4013  -0.5872
 F7J  C6   C  CR56  0   0.380  -0.3774  -2.7852  -0.7620
 F7J  C9   C  CR15  0  -0.094   1.8138  -2.4817  -0.7357
 F7J  C13  C  CH2   0  -0.324   3.2617   1.5425   1.2575
 F7J  C20  C  CH2   0  -0.457   9.1985   0.5836  -0.1250
 F7J  C21  C  CH2   0  -0.408   8.0724   0.3465   0.8769
 F7J  C8   C  CR5   0   0.059   1.2869  -1.2287  -0.5776
 F7J  C18  C  CH2   0  -0.439   7.4460   2.2869  -0.4046
 F7J  C16  C  C     0   0.576   5.6713   1.2071   1.0652
 F7J  C19  C  CH2   0  -0.438   8.9459   2.0067  -0.6495
 F7J  C26  C  CR16  0  -0.236  -8.0372   2.2256  -0.0679
 F7J  C2   C  CR6   0  -0.046  -1.2427  -0.5239  -0.4730
 F7J  C3   C  CR6   0   0.265  -2.5116  -1.0776  -0.5924
 F7J  C5   C  CR16  0  -0.338  -1.6577  -3.3301  -0.8481
 F7J  N1   N  NR5   0  -0.525   0.8251  -3.4172  -0.8448
 F7J  C10  C  CH3   0  -0.530   1.0118  -4.8351  -1.0280
 F7J  C11  C  CH1   0  -0.386   2.0911   0.0257  -0.3984
 F7J  C12  C  CH2   0  -0.420   2.4028   0.2953   1.0805
 F7J  C14  C  CH2   0  -0.336   4.1986   1.2809  -0.9492
 F7J  C15  C  CH2   0  -0.406   3.3930   0.0140  -1.2043
 F7J  O1   O  O     0  -0.506   5.7953   1.2322   2.2850
 F7J  C17  C  CH1   0  -0.418   6.8738   0.9739   0.1730
 F7J  C22  C  C     0   0.530  -4.6045  -0.3089   0.3888
 F7J  O2   O  O     0  -0.462  -4.5317  -1.0461   1.3574
 F7J  C23  C  CR6   0  -0.032  -5.7827   0.5948   0.1962
 F7J  C24  C  CR16  0  -0.271  -6.2268   0.9973  -1.0615
 F7J  C25  C  CR16  0  -0.230  -7.3486   1.8044  -1.1910
 F7J  C27  C  CR6   0   0.025  -7.5955   1.8195   1.1918
 F7J  C28  C  CR16  0  -0.267  -6.4808   0.9983   1.3270
 F7J  C29  C  CSP   0   0.059  -8.3000   2.2463   2.3585
 F7J  N4   N  NS    0  -0.245  -8.8701   2.5925   3.2976
 F7J  H28  H  HNH1  0   0.415  -3.7177   0.4899  -1.2596
 F7J  H4   H  HCR6  0   0.255  -3.7278  -2.8292  -0.8730
 F7J  H6   H  HCR5  0   0.283   2.8476  -2.7884  -0.7858
 F7J  H14  H  HCH2  0   0.263   3.5154   1.6952   2.3025
 F7J  H13  H  HCH2  0   0.239   2.7131   2.4291   0.9229
 F7J  H25  H  HCH2  0   0.233  10.1896   0.4664   0.3150
 F7J  H24  H  HCH2  0   0.221   9.1231  -0.1388  -0.9416
 F7J  H26  H  HCH2  0   0.235   7.9205  -0.7079   1.1134
 F7J  H27  H  HCH2  0   0.222   8.2825   0.8693   1.8125
 F7J  H20  H  HCH2  0   0.236   7.3234   3.0931   0.3222
 F7J  H21  H  HCH2  0   0.242   6.9245   2.5977  -1.3103
 F7J  H23  H  HCH2  0   0.230   9.5565   2.7294  -0.1065
 F7J  H22  H  HCH2  0   0.232   9.2103   2.1026  -1.7028
 F7J  H31  H  HCR6  0   0.290  -8.9097   2.8571  -0.1617
 F7J  H3   H  HCH3  0   0.253  -0.7285   1.4579  -1.1530
 F7J  H2   H  HCH3  0   0.254  -1.9754   1.4280   0.0842
 F7J  H1   H  HCH3  0   0.250  -0.3042   1.1364   0.5198
 F7J  H5   H  HCR6  0   0.265  -1.8198  -4.3916  -0.9825
 F7J  H9   H  HCH3  0   0.252   0.4893  -5.1839  -1.9186
 F7J  H8   H  HCH3  0   0.264   2.0715  -5.0417  -1.1506
 F7J  H7   H  HCH3  0   0.252   0.6466  -5.3958  -0.1672
 F7J  H10  H  HCH1  0   0.241   1.5066   0.8707  -0.7759
 F7J  H12  H  HCH2  0   0.231   2.9307  -0.5671   1.4987
 F7J  H11  H  HCH2  0   0.239   1.4772   0.4043   1.6517
 F7J  H15  H  HCH2  0   0.246   3.6285   2.1556  -1.2784
 F7J  H16  H  HCH2  0   0.271   5.1115   1.2782  -1.5374
 F7J  H18  H  HCH2  0   0.227   4.0084  -0.8500  -0.9359
 F7J  H17  H  HCH2  0   0.244   3.1727  -0.0683  -2.2709
 F7J  H19  H  HCH1  0   0.260   6.6022   0.3111  -0.6543
 F7J  H29  H  HCR6  0   0.279  -5.7194   0.6677  -1.9592
 F7J  H30  H  HCR6  0   0.284  -7.6895   2.0985  -2.1737
 F7J  H32  H  HCR6  0   0.287  -6.1567   0.6847   2.3099
 F7J  C1   C  CH3   0  -0.772  -1.0562   0.9476  -0.2448

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
 F7J  C10  N1   single    1.442  0.020  1.442
 F7J  C5   C4   aromatic  1.374  0.020  1.374
 F7J  C5   C6   aromatic  1.394  0.020  1.394
 F7J  N1   C6   aromatic  1.361  0.020  1.361
 F7J  N1   C9   aromatic  1.366  0.020  1.366
 F7J  C4   C3   aromatic  1.406  0.020  1.406
 F7J  C6   C7   aromatic  1.414  0.020  1.414
 F7J  C9   C8   aromatic  1.368  0.020  1.368
 F7J  C3   N3   single    1.419  0.020  1.419
 F7J  C3   C2   aromatic  1.390  0.020  1.390
 F7J  C7   C8   aromatic  1.440  0.020  1.440
 F7J  C7   C2   aromatic  1.412  0.020  1.412
 F7J  O2   C22  double    1.219  0.020  1.219
 F7J  N3   C22  single    1.348  0.020  1.348
 F7J  C8   C11  single    1.501  0.020  1.501
 F7J  C22  C23  single    1.497  0.020  1.497
 F7J  C2   C1   single    1.501  0.020  1.501
 F7J  N4   C29  triple    1.152  0.020  1.152
 F7J  C28  C23  aromatic  1.389  0.020  1.389
 F7J  C28  C27  aromatic  1.391  0.020  1.391
 F7J  C29  C27  single    1.428  0.020  1.428
 F7J  C23  C24  aromatic  1.393  0.020  1.393
 F7J  C27  C26  aromatic  1.395  0.020  1.395
 F7J  C11  C15  single    1.531  0.020  1.531
 F7J  C11  C12  single    1.535  0.020  1.535
 F7J  C15  C14  single    1.523  0.020  1.523
 F7J  C24  C25  aromatic  1.388  0.020  1.388
 F7J  C26  C25  aromatic  1.383  0.020  1.383
 F7J  C12  C13  single    1.525  0.020  1.525
 F7J  C14  N2   single    1.452  0.020  1.452
 F7J  C21  C17  single    1.525  0.020  1.525
 F7J  C21  C20  single    1.526  0.020  1.526
 F7J  C13  N2   single    1.454  0.020  1.454
 F7J  N2   C16  single    1.353  0.020  1.353
 F7J  C16  C17  single    1.515  0.020  1.515
 F7J  C16  O1   double    1.226  0.020  1.226
 F7J  C17  C18  single    1.544  0.020  1.544
 F7J  C20  C19  single    1.538  0.020  1.538
 F7J  C18  C19  single    1.545  0.020  1.545
 F7J  N3   H28  single    0.860  0.020  1.020
 F7J  C4   H4   single    0.930  0.020  1.080
 F7J  C9   H6   single    0.930  0.020  1.080
 F7J  C13  H14  single    0.970  0.020  1.090
 F7J  C13  H13  single    0.970  0.020  1.090
 F7J  C20  H25  single    0.970  0.020  1.090
 F7J  C20  H24  single    0.970  0.020  1.090
 F7J  C21  H26  single    0.970  0.020  1.090
 F7J  C21  H27  single    0.970  0.020  1.090
 F7J  C18  H20  single    0.970  0.020  1.090
 F7J  C18  H21  single    0.970  0.020  1.090
 F7J  C19  H23  single    0.970  0.020  1.090
 F7J  C19  H22  single    0.970  0.020  1.090
 F7J  C26  H31  single    0.930  0.020  1.080
 F7J  C1   H3   single    0.970  0.020  1.090
 F7J  C1   H2   single    0.970  0.020  1.090
 F7J  C1   H1   single    0.970  0.020  1.090
 F7J  C5   H5   single    0.930  0.020  1.080
 F7J  C10  H9   single    0.970  0.020  1.090
 F7J  C10  H8   single    0.970  0.020  1.090
 F7J  C10  H7   single    0.970  0.020  1.090
 F7J  C11  H10  single    0.970  0.020  1.090
 F7J  C12  H12  single    0.970  0.020  1.090
 F7J  C12  H11  single    0.970  0.020  1.090
 F7J  C14  H15  single    0.970  0.020  1.090
 F7J  C14  H16  single    0.970  0.020  1.090
 F7J  C15  H18  single    0.970  0.020  1.090
 F7J  C15  H17  single    0.970  0.020  1.090
 F7J  C17  H19  single    0.970  0.020  1.090
 F7J  C24  H29  single    0.930  0.020  1.080
 F7J  C25  H30  single    0.930  0.020  1.080
 F7J  C28  H32  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
 F7J  H28  N3   C22  118.78  3.000
 F7J  H28  N3   C3   117.69  3.000
 F7J  C22  N3   C3   123.36  3.000
 F7J  H4   C4   C5   119.79  3.000
 F7J  H4   C4   C3   119.03  3.000
 F7J  C5   C4   C3   121.18  3.000
 F7J  C14  N2   C16  125.66  3.000
 F7J  C16  N2   C13  120.71  3.000
 F7J  C14  N2   C13  112.13  3.000
 F7J  C2   C7   C8   134.30  3.000
 F7J  C2   C7   C6   119.27  3.000
 F7J  C8   C7   C6   106.42  3.000
 F7J  N1   C6   C5   128.77  3.000
 F7J  N1   C6   C7   108.38  3.000
 F7J  C5   C6   C7   122.84  3.000
 F7J  H6   C9   N1   119.67  3.000
 F7J  H6   C9   C8   129.37  3.000
 F7J  N1   C9   C8   110.96  3.000
 F7J  H13  C13  H14  107.29  3.000
 F7J  H13  C13  C12  110.16  3.000
 F7J  H14  C13  C12  111.00  3.000
 F7J  H13  C13  N2   108.35  3.000
 F7J  H14  C13  N2   109.73  3.000
 F7J  C12  C13  N2   110.23  3.000
 F7J  H24  C20  H25  107.04  3.000
 F7J  H24  C20  C19  110.22  3.000
 F7J  H25  C20  C19  112.72  3.000
 F7J  H24  C20  C21  109.70  3.000
 F7J  H25  C20  C21  112.90  3.000
 F7J  C19  C20  C21  104.27  3.000
 F7J  H27  C21  H26  107.67  3.000
 F7J  H27  C21  C17  110.47  3.000
 F7J  H26  C21  C17  112.84  3.000
 F7J  H27  C21  C20  110.25  3.000
 F7J  H26  C21  C20  113.28  3.000
 F7J  C17  C21  C20  102.30  3.000
 F7J  C11  C8   C9   124.94  3.000
 F7J  C11  C8   C7   129.27  3.000
 F7J  C9   C8   C7   105.77  3.000
 F7J  H21  C18  H20  106.77  3.000
 F7J  H21  C18  C17  112.07  3.000
 F7J  H20  C18  C17  109.70  3.000
 F7J  H21  C18  C19  112.60  3.000
 F7J  H20  C18  C19  110.38  3.000
 F7J  C17  C18  C19  105.35  3.000
 F7J  C17  C16  O1   120.56  3.000
 F7J  O1   C16  N2   121.65  3.000
 F7J  C17  C16  N2   117.75  3.000
 F7J  H22  C19  H23  106.67  3.000
 F7J  H22  C19  C18  111.87  3.000
 F7J  H23  C19  C18  110.14  3.000
 F7J  H22  C19  C20  111.79  3.000
 F7J  H23  C19  C20  110.58  3.000
 F7J  C18  C19  C20  105.86  3.000
 F7J  H31  C26  C27  120.25  3.000
 F7J  H31  C26  C25  120.62  3.000
 F7J  C27  C26  C25  119.14  3.000
 F7J  C3   C2   C1   121.14  3.000
 F7J  C1   C2   C7   121.67  3.000
 F7J  C3   C2   C7   117.18  3.000
 F7J  C2   C3   C4   122.34  3.000
 F7J  C2   C3   N3   119.92  3.000
 F7J  C4   C3   N3   117.72  3.000
 F7J  H5   C5   C6   121.91  3.000
 F7J  H5   C5   C4   120.95  3.000
 F7J  C6   C5   C4   117.13  3.000
 F7J  C10  N1   C9   126.17  3.000
 F7J  C9   N1   C6   108.46  3.000
 F7J  C10  N1   C6   125.37  3.000
 F7J  H7   C10  H8   108.54  3.000
 F7J  H7   C10  H9   108.66  3.000
 F7J  H8   C10  H9   108.33  3.000
 F7J  H7   C10  N1   111.22  3.000
 F7J  H8   C10  N1   109.12  3.000
 F7J  H9   C10  N1   110.88  3.000
 F7J  H10  C11  C15  106.17  3.000
 F7J  H10  C11  C12  107.76  3.000
 F7J  C15  C11  C12  109.61  3.000
 F7J  H10  C11  C8   108.54  3.000
 F7J  C12  C11  C8   111.75  3.000
 F7J  C15  C11  C8   112.73  3.000
 F7J  H11  C12  H12  106.70  3.000
 F7J  H11  C12  C11  110.43  3.000
 F7J  H12  C12  C11  109.13  3.000
 F7J  H11  C12  C13  109.56  3.000
 F7J  H12  C12  C13  109.18  3.000
 F7J  C11  C12  C13  111.71  3.000
 F7J  H16  C14  H15  106.08  3.000
 F7J  H16  C14  C15  110.60  3.000
 F7J  H15  C14  C15  109.81  3.000
 F7J  H16  C14  N2   111.53  3.000
 F7J  H15  C14  N2   108.09  3.000
 F7J  C15  C14  N2   110.59  3.000
 F7J  H17  C15  H18  107.07  3.000
 F7J  H17  C15  C14  109.45  3.000
 F7J  H18  C15  C14  108.56  3.000
 F7J  H17  C15  C11  110.06  3.000
 F7J  H18  C15  C11  110.80  3.000
 F7J  C14  C15  C11  110.81  3.000
 F7J  H19  C17  C16  109.96  3.000
 F7J  H19  C17  C18  108.92  3.000
 F7J  C16  C17  C18  112.54  3.000
 F7J  H19  C17  C21  107.15  3.000
 F7J  C18  C17  C21  103.37  3.000
 F7J  C16  C17  C21  114.53  3.000
 F7J  C23  C22  O2   120.93  3.000
 F7J  C23  C22  N3   115.56  3.000
 F7J  O2   C22  N3   123.50  3.000
 F7J  C28  C23  C24  119.39  3.000
 F7J  C24  C23  C22  122.77  3.000
 F7J  C28  C23  C22  117.79  3.000
 F7J  H29  C24  C25  118.58  3.000
 F7J  H29  C24  C23  120.75  3.000
 F7J  C25  C24  C23  120.65  3.000
 F7J  H30  C25  C24  119.86  3.000
 F7J  H30  C25  C26  119.89  3.000
 F7J  C24  C25  C26  120.24  3.000
 F7J  C29  C27  C28  119.49  3.000
 F7J  C29  C27  C26  119.63  3.000
 F7J  C28  C27  C26  120.88  3.000
 F7J  H32  C28  C27  119.98  3.000
 F7J  H32  C28  C23  120.33  3.000
 F7J  C27  C28  C23  119.68  3.000
 F7J  N4   C29  C27  180.00  3.000
 F7J  H1   C1   H2   107.13  3.000
 F7J  H1   C1   H3   107.20  3.000
 F7J  H2   C1   H3   107.38  3.000
 F7J  H1   C1   C2   111.25  3.000
 F7J  H2   C1   C2   111.96  3.000
 F7J  H3   C1   C2   111.65  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
 F7J  CONST_01  N1   C6   C5   C4    180.00   0.0  0
 F7J  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 F7J  CONST_03  C7   C2   C3   C4      0.00   0.0  0
 F7J  CONST_04  C9   N1   C6   C7      0.00   0.0  0
 F7J  CONST_05  N1   C9   C8   C7      0.00   0.0  0
 F7J  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 F7J  CONST_07  C8   C9   N1   C6      0.00   0.0  0
 F7J  CONST_08  C9   C8   C7   C6      0.00   0.0  0
 F7J  CONST_09  C3   C2   C7   C6      0.00   0.0  0
 F7J  CONST_10  C5   C6   N1   C9    180.00   0.0  0
 F7J  CONST_11  C2   C7   C8   C9    180.00   0.0  0
 F7J  CONST_12  C5   C6   C7   C8    180.00   0.0  0
 F7J  CONST_13  N1   C6   C7   C8      0.00   0.0  0
 F7J  CONST_14  C3   C2   C7   C8    180.00   0.0  0
 F7J  CONST_15  C23  C28  C27  C26     0.00   0.0  0
 F7J  CONST_16  C23  C24  C25  C26     0.00   0.0  0
 F7J  CONST_17  C5   C4   C3   C2      0.00   0.0  0
 F7J  CONST_18  C5   C6   C7   C2      0.00   0.0  0
 F7J  CONST_19  N1   C6   C7   C2    180.00   0.0  0
 F7J  CONST_20  C27  C28  C23  C24     0.00   0.0  0
 F7J  CONST_21  C27  C26  C25  C24     0.00   0.0  0
 F7J  CONST_22  C28  C23  C24  C25     0.00   0.0  0
 F7J  CONST_23  C28  C27  C26  C25     0.00   0.0  0
 F7J  CONST_24  C11  C8   C7   C6    180.00   0.0  0
 F7J  CONST_25  C11  C8   C7   C2      0.00   0.0  0
 F7J  CONST_26  C11  C8   C9   N1    180.00   0.0  0
 F7J  CONST_27  C5   C4   C3   N3    180.00   0.0  0
 F7J  CONST_28  C7   C2   C3   N3    180.00   0.0  0
 F7J  CONST_29  C1   C2   C3   C4    180.00   0.0  0
 F7J  CONST_30  C10  N1   C6   C7    180.00   0.0  0
 F7J  CONST_31  C1   C2   C7   C6    180.00   0.0  0
 F7J  CONST_32  C10  N1   C9   C8    180.00   0.0  0
 F7J  CONST_33  C1   C2   C7   C8      0.00   0.0  0
 F7J  CONST_34  C10  N1   C6   C5      0.00   0.0  0
 F7J  CONST_35  C27  C28  C23  C22   180.00   0.0  0
 F7J  CONST_36  C25  C24  C23  C22   180.00   0.0  0
 F7J  CONST_37  C29  C27  C28  C23   180.00   0.0  0
 F7J  CONST_38  C29  C27  C26  C25   180.00   0.0  0
 F7J  CONST_39  C17  C16  N2   C13   180.00   0.0  0
 F7J  CONST_40  C17  C16  N2   C14     0.00   0.0  0
 F7J  CONST_41  H5   C5   C6   C7    180.00   0.0  0
 F7J  CONST_42  H6   C9   C8   C7    180.00   0.0  0
 F7J  CONST_43  H4   C4   C5   C6    180.00   0.0  0
 F7J  CONST_44  H32  C28  C27  C26   180.00   0.0  0
 F7J  CONST_45  H29  C24  C25  C26   180.00   0.0  0
 F7J  CONST_46  H30  C25  C24  C23   180.00   0.0  0
 F7J  CONST_47  H31  C26  C25  C24   180.00   0.0  0
 F7J  CONST_48  O1   C16  N2   C13     0.00   0.0  0
 F7J  CONST_49  C23  C22  N3   C3    180.00   0.0  0
 F7J  CONST_50  O1   C16  N2   C14   180.00   0.0  0
 F7J  CONST_54  O2   C22  N3   C3      0.00   0.0  0
 F7J  Var_01    C11  C15  C14  N2     57.07  30.0  1
 F7J  Var_02    C11  C12  C13  N2    -55.45  30.0  1
 F7J  Var_03    C15  C14  N2   C13   -60.98  30.0  1
 F7J  Var_04    C17  C18  C19  C20    -3.47  30.0  1
 F7J  Var_05    C18  C19  C20  C21   -22.78  30.0  1
 F7J  Var_06    C17  C21  C20  C19    40.52  30.0  1
 F7J  Var_07    C14  N2   C13  C12    59.82  30.0  1
 F7J  Var_08    C28  C23  C22  N3   -153.49  30.0  2
 F7J  Var_09    H3   C1   C2   C7     75.02  30.0  2
 F7J  Var_10    H9   C10  N1   C6     55.49  30.0  2

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
 F7J  chir_01  C11  C8   C15  C12  positiv
 F7J  chir_02  C17  C21  C16  C18  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
 F7J  plan-1  C26  0.020
 F7J  plan-1  C22  0.020
 F7J  plan-1  C23  0.020
 F7J  plan-1  C24  0.020
 F7J  plan-1  C25  0.020
 F7J  plan-1  C27  0.020
 F7J  plan-1  C28  0.020
 F7J  plan-1  C29  0.020
 F7J  plan-1  N4   0.020
 F7J  plan-1  H31  0.020
 F7J  plan-1  H29  0.020
 F7J  plan-1  H30  0.020
 F7J  plan-1  H32  0.020
 F7J  plan-2  N3   0.020
 F7J  plan-2  C4   0.020
 F7J  plan-2  C7   0.020
 F7J  plan-2  C6   0.020
 F7J  plan-2  C9   0.020
 F7J  plan-2  C8   0.020
 F7J  plan-2  C2   0.020
 F7J  plan-2  C3   0.020
 F7J  plan-2  C5   0.020
 F7J  plan-2  N1   0.020
 F7J  plan-2  C10  0.020
 F7J  plan-2  C11  0.020
 F7J  plan-2  H4   0.020
 F7J  plan-2  H6   0.020
 F7J  plan-2  H5   0.020
 F7J  plan-2  C1   0.020
 F7J  plan-3  N2   0.020
 F7J  plan-3  C13  0.020
 F7J  plan-3  C16  0.020
 F7J  plan-3  C14  0.020
 F7J  plan-3  O1   0.020
 F7J  plan-3  C17  0.020
 F7J  plan-4  N3   0.020
 F7J  plan-4  C3   0.020
 F7J  plan-4  C22  0.020
 F7J  plan-4  O2   0.020
 F7J  plan-4  C23  0.020
 F7J  plan-4  H28  0.020

