# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 15:23:01 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 2-ethyl-~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1Cc2cccc(C(=O)N[C@@H](CCCNC(=N)CF)c3nc4c(OC)cccc4n3C)c2C1=O
#
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
 8FT  8FT  2-ethyl-~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxamide  ligand  67  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8FT
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
 8FT  C7   C  CR16  0  -0.235  -0.6387  -4.7438  -1.9820
 8FT  C29  C  CR16  0  -0.263  -2.7088   4.9385   1.3799
 8FT  C8   C  CR16  0  -0.304   0.1329  -3.9397  -1.1454
 8FT  C6   C  CR16  0  -0.328  -2.0149  -4.5746  -2.0766
 8FT  C30  C  CR16  0  -0.339  -1.7855   4.2358   2.1275
 8FT  C28  C  CR16  0  -0.422  -3.0256   4.5967   0.0537
 8FT  C34  C  CR56  0  -0.065  -1.8358  -2.7860  -0.4763
 8FT  C9   C  CR6   0  -0.053  -0.4583  -2.9343  -0.3913
 8FT  C5   C  CR56  0   0.092  -2.6019  -3.5876  -1.3050
 8FT  C24  C  CR56  0   0.072  -1.4701   2.7906   0.1683
 8FT  C31  C  CR56  0   0.345  -1.1811   3.1552   1.4861
 8FT  C25  C  CR6   0   0.296  -2.4133   3.5201  -0.5716
 8FT  C22  C  CR5   0   0.528  -0.0191   1.4057   0.8592
 8FT  C35  C  CR5   0   0.545  -2.7375  -1.8750   0.2703
 8FT  C10  C  C     0   0.478   0.3689  -2.0585   0.4996
 8FT  C19  C  C     0   0.343   7.0452  -0.4486  -0.5104
 8FT  C4   C  CH2   0  -0.274  -4.0378  -3.1890  -1.1753
 8FT  C20  C  CH2   0  -0.066   7.9261  -1.6758  -0.4815
 8FT  C1   C  CH3   0  -0.663  -5.8640  -2.2565   1.4017
 8FT  C27  C  CH3   0  -0.435  -3.5729   3.8343  -2.6067
 8FT  C15  C  CH2   0  -0.408   2.3350   0.7959   0.3690
 8FT  C17  C  CH2   0  -0.258   4.7296   0.2883  -0.1592
 8FT  C13  C  CH1   0  -0.217   0.9822   0.2892   0.8801
 8FT  N23  N  N     0  -0.478  -0.7244   1.7013  -0.1950
 8FT  N21  N  N     0  -0.677   7.5390   0.6724  -0.8629
 8FT  N32  N  NR5   0  -0.553  -0.2475   2.2416   1.9088
 8FT  N3   N  NR5   0  -0.500  -3.9822  -2.1188  -0.2037
 8FT  N12  N  NH1   0  -0.601   0.4592  -0.7905   0.0746
 8FT  N18  N  NH1   0  -0.648   5.7751  -0.7079  -0.1120
 8FT  O36  O  O     0  -0.468  -2.4354  -1.0819   1.1447
 8FT  O11  O  O     0  -0.474   0.9244  -2.4999   1.4927
 8FT  O26  O  O2    0  -0.459  -2.6401   3.1103  -1.8295
 8FT  H1   H  HCR6  0   0.271  -0.1525  -5.5132  -2.5671
 8FT  H2   H  HCR6  0   0.256  -3.2115   5.7884   1.8227
 8FT  H3   H  HCR6  0   0.268   1.2035  -4.0940  -1.0994
 8FT  H4   H  HCR6  0   0.265  -2.6057  -5.2033  -2.7302
 8FT  H5   H  HCR6  0   0.264  -1.5519   4.5141   3.1462
 8FT  H6   H  HCR6  0   0.276  -3.7590   5.1971  -0.4674
 8FT  H7   H  HCH2  0   0.275  -4.4544  -2.8422  -2.1255
 8FT  H8   H  HCH2  0   0.271  -4.6603  -4.0187  -0.8271
 8FT  H9   H  HCH2  0   0.237   7.9462  -2.0978   0.5260
 8FT  H10  H  HCH2  0   0.235   7.5318  -2.4358  -1.1609
 8FT  H12  H  HCH3  0   0.237  -6.7652  -1.7335   1.7218
 8FT  H13  H  HCH3  0   0.229  -6.1609  -3.2502   1.0647
 8FT  H14  H  HCH3  0   0.232  -5.2135  -2.3700   2.2687
 8FT  H15  H  HCH3  0   0.269  -0.3311   2.5391   3.9641
 8FT  H16  H  HCH3  0   0.268   0.7476   1.2520   3.4545
 8FT  H17  H  HCH3  0   0.264   1.2299   2.9414   3.2298
 8FT  H18  H  HCH3  0   0.228  -4.5746   3.8093  -2.1696
 8FT  H19  H  HCH3  0   0.228  -3.2718   4.8772  -2.7371
 8FT  H20  H  HCH3  0   0.258  -3.6041   3.3535  -3.5814
 8FT  H21  H  HCH2  0   0.240   3.5844  -0.6116   1.4207
 8FT  H22  H  HCH2  0   0.240   3.1181  -1.1286  -0.1960
 8FT  H23  H  HCH2  0   0.245   2.6382   1.6515   0.9805
 8FT  H24  H  HCH2  0   0.240   2.2014   1.1740  -0.6487
 8FT  H25  H  HCH2  0   0.248  -5.8543  -1.3216  -0.5432
 8FT  H26  H  HCH2  0   0.254  -4.8910  -0.4823   0.6565
 8FT  H27  H  HCH2  0   0.230   4.5712   0.6386  -1.1869
 8FT  H28  H  HCH2  0   0.234   5.0342   1.1610   0.4273
 8FT  H29  H  HCH1  0   0.276   1.1047  -0.0883   1.8974
 8FT  H30  H  H     0   0.334   6.8447   1.4132  -0.8464
 8FT  H31  H  HNH1  0   0.408  -0.0816  -0.5147  -0.7324
 8FT  H32  H  HNH1  0   0.394   5.4903  -1.6703  -0.0212
 8FT  F1   F  F     0  -0.360   9.2115  -1.3641  -0.8606
 8FT  C2   C  CH2   0  -0.302  -5.1726  -1.4715   0.2963
 8FT  C33  C  CH3   0  -0.543   0.3906   2.2470   3.2046
 8FT  C16  C  CH2   0  -0.476   3.4271  -0.2628   0.3966

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
 8FT  C7   C6   aromatic  1.390  0.020  1.390
 8FT  C7   C8   aromatic  1.393  0.020  1.393
 8FT  C6   C5   aromatic  1.383  0.020  1.383
 8FT  C8   C9   aromatic  1.389  0.020  1.389
 8FT  C5   C4   single    1.496  0.020  1.496
 8FT  C5   C34  aromatic  1.384  0.020  1.384
 8FT  C33  N32  single    1.444  0.020  1.444
 8FT  C4   N3   single    1.446  0.020  1.446
 8FT  C9   C34  aromatic  1.388  0.020  1.388
 8FT  C9   C10  single    1.498  0.020  1.498
 8FT  C34  C35  single    1.483  0.020  1.483
 8FT  N12  C10  single    1.340  0.020  1.340
 8FT  N12  C13  single    1.445  0.020  1.445
 8FT  C30  C31  aromatic  1.394  0.020  1.394
 8FT  C30  C29  aromatic  1.380  0.020  1.380
 8FT  N32  C31  aromatic  1.373  0.020  1.373
 8FT  N32  C22  aromatic  1.361  0.020  1.361
 8FT  C10  O11  double    1.221  0.020  1.221
 8FT  N3   C35  single    1.354  0.020  1.354
 8FT  N3   C2   single    1.444  0.020  1.444
 8FT  C31  C24  aromatic  1.398  0.020  1.398
 8FT  C35  O36  double    1.219  0.020  1.219
 8FT  C15  C13  single    1.532  0.020  1.532
 8FT  C15  C16  single    1.521  0.020  1.521
 8FT  C29  C28  aromatic  1.406  0.020  1.406
 8FT  C13  C22  single    1.500  0.020  1.500
 8FT  C22  N23  aromatic  1.302  0.020  1.302
 8FT  C1   C2   single    1.522  0.020  1.522
 8FT  C20  C19  single    1.511  0.020  1.511
 8FT  C17  C16  single    1.520  0.020  1.520
 8FT  C17  N18  single    1.445  0.020  1.445
 8FT  C24  N23  aromatic  1.369  0.020  1.369
 8FT  C24  C25  aromatic  1.403  0.020  1.403
 8FT  C28  C25  aromatic  1.387  0.020  1.387
 8FT  C25  O26  single    1.342  0.020  1.342
 8FT  C19  N18  single    1.356  0.020  1.356
 8FT  C19  N21  double    1.275  0.020  1.275
 8FT  O26  C27  single    1.414  0.020  1.414
 8FT  C7   H1   single    0.930  0.020  1.080
 8FT  C29  H2   single    0.930  0.020  1.080
 8FT  C8   H3   single    0.930  0.020  1.080
 8FT  C6   H4   single    0.930  0.020  1.080
 8FT  C30  H5   single    0.930  0.020  1.080
 8FT  C28  H6   single    0.930  0.020  1.080
 8FT  C4   H7   single    0.970  0.020  1.090
 8FT  C4   H8   single    0.970  0.020  1.090
 8FT  C20  H9   single    0.970  0.020  1.090
 8FT  C20  H10  single    0.970  0.020  1.090
 8FT  C1   H12  single    0.970  0.020  1.090
 8FT  C1   H13  single    0.970  0.020  1.090
 8FT  C1   H14  single    0.970  0.020  1.090
 8FT  C33  H15  single    0.970  0.020  1.090
 8FT  C33  H16  single    0.970  0.020  1.090
 8FT  C33  H17  single    0.970  0.020  1.090
 8FT  C27  H18  single    0.970  0.020  1.090
 8FT  C27  H19  single    0.970  0.020  1.090
 8FT  C27  H20  single    0.970  0.020  1.090
 8FT  C16  H21  single    0.970  0.020  1.090
 8FT  C16  H22  single    0.970  0.020  1.090
 8FT  C15  H23  single    0.970  0.020  1.090
 8FT  C15  H24  single    0.970  0.020  1.090
 8FT  C2   H25  single    0.970  0.020  1.090
 8FT  C2   H26  single    0.970  0.020  1.090
 8FT  C17  H27  single    0.970  0.020  1.090
 8FT  C17  H28  single    0.970  0.020  1.090
 8FT  C13  H29  single    0.970  0.020  1.090
 8FT  N21  H30  single    0.890  0.020  1.040
 8FT  N12  H31  single    0.860  0.020  1.020
 8FT  N18  H32  single    0.860  0.020  1.020
 8FT  C20  F1   single    1.376  0.020  1.376

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
 8FT  H1   C7   C6   119.65  3.000
 8FT  H1   C7   C8   119.09  3.000
 8FT  C6   C7   C8   121.25  3.000
 8FT  H2   C29  C28  118.18  3.000
 8FT  H2   C29  C30  119.28  3.000
 8FT  C28  C29  C30  122.54  3.000
 8FT  H3   C8   C9   120.07  3.000
 8FT  H3   C8   C7   119.39  3.000
 8FT  C9   C8   C7   120.53  3.000
 8FT  H4   C6   C5   121.30  3.000
 8FT  H4   C6   C7   120.72  3.000
 8FT  C5   C6   C7   117.97  3.000
 8FT  H5   C30  C31  122.62  3.000
 8FT  H5   C30  C29  121.57  3.000
 8FT  C31  C30  C29  115.81  3.000
 8FT  H6   C28  C25  120.85  3.000
 8FT  H6   C28  C29  118.19  3.000
 8FT  C25  C28  C29  120.96  3.000
 8FT  C35  C34  C5   108.69  3.000
 8FT  C35  C34  C9   129.65  3.000
 8FT  C5   C34  C9   121.60  3.000
 8FT  C10  C9   C34  121.46  3.000
 8FT  C10  C9   C8   120.73  3.000
 8FT  C34  C9   C8   117.81  3.000
 8FT  C4   C5   C34  108.97  3.000
 8FT  C34  C5   C6   120.81  3.000
 8FT  C4   C5   C6   130.23  3.000
 8FT  N23  C24  C25  129.77  3.000
 8FT  C25  C24  C31  120.04  3.000
 8FT  N23  C24  C31  110.19  3.000
 8FT  N32  C31  C24  104.91  3.000
 8FT  C24  C31  C30  123.11  3.000
 8FT  N32  C31  C30  131.97  3.000
 8FT  O26  C25  C24  116.68  3.000
 8FT  O26  C25  C28  125.78  3.000
 8FT  C24  C25  C28  117.54  3.000
 8FT  N32  C22  N23  113.20  3.000
 8FT  N23  C22  C13  122.81  3.000
 8FT  N32  C22  C13  123.95  3.000
 8FT  O36  C35  N3   126.61  3.000
 8FT  O36  C35  C34  127.60  3.000
 8FT  N3   C35  C34  105.79  3.000
 8FT  O11  C10  N12  124.72  3.000
 8FT  O11  C10  C9   121.58  3.000
 8FT  N12  C10  C9   113.68  3.000
 8FT  N18  C19  N21  127.75  3.000
 8FT  N21  C19  C20  119.58  3.000
 8FT  N18  C19  C20  112.66  3.000
 8FT  H8   C4   H7   107.47  3.000
 8FT  H8   C4   N3   111.66  3.000
 8FT  H7   C4   N3   111.32  3.000
 8FT  H8   C4   C5   111.81  3.000
 8FT  H7   C4   C5   112.01  3.000
 8FT  N3   C4   C5   102.62  3.000
 8FT  F1   C20  H10  108.86  3.000
 8FT  F1   C20  H9   108.93  3.000
 8FT  H10  C20  H9   108.14  3.000
 8FT  F1   C20  C19  110.82  3.000
 8FT  H10  C20  C19  110.03  3.000
 8FT  H9   C20  C19  110.00  3.000
 8FT  H14  C1   H13  108.27  3.000
 8FT  H14  C1   H12  108.05  3.000
 8FT  H13  C1   H12  107.63  3.000
 8FT  H14  C1   C2   111.12  3.000
 8FT  H13  C1   C2   111.67  3.000
 8FT  H12  C1   C2   109.96  3.000
 8FT  H20  C27  H19  108.84  3.000
 8FT  H20  C27  H18  108.78  3.000
 8FT  H19  C27  H18  108.77  3.000
 8FT  H20  C27  O26  106.58  3.000
 8FT  H19  C27  O26  111.87  3.000
 8FT  H18  C27  O26  111.90  3.000
 8FT  H24  C15  H23  106.47  3.000
 8FT  H24  C15  C13  108.47  3.000
 8FT  H23  C15  C13  108.46  3.000
 8FT  H24  C15  C16  110.19  3.000
 8FT  H23  C15  C16  109.58  3.000
 8FT  C13  C15  C16  113.42  3.000
 8FT  H28  C17  H27  106.70  3.000
 8FT  H28  C17  N18  109.32  3.000
 8FT  H27  C17  N18  110.80  3.000
 8FT  H28  C17  C16  109.37  3.000
 8FT  H27  C17  C16  109.55  3.000
 8FT  N18  C17  C16  110.99  3.000
 8FT  H29  C13  N12  107.55  3.000
 8FT  H29  C13  C15  109.03  3.000
 8FT  N12  C13  C15  112.37  3.000
 8FT  H29  C13  C22  110.20  3.000
 8FT  C15  C13  C22  109.79  3.000
 8FT  N12  C13  C22  107.86  3.000
 8FT  C22  N23  C24  105.11  3.000
 8FT  H30  N21  C19  111.85  3.000
 8FT  C33  N32  C22  128.31  3.000
 8FT  C22  N32  C31  106.58  3.000
 8FT  C33  N32  C31  125.04  3.000
 8FT  C2   N3   C4   122.17  3.000
 8FT  C2   N3   C35  123.76  3.000
 8FT  C4   N3   C35  113.81  3.000
 8FT  H31  N12  C13  115.80  3.000
 8FT  H31  N12  C10  118.40  3.000
 8FT  C13  N12  C10  123.67  3.000
 8FT  H32  N18  C17  117.19  3.000
 8FT  H32  N18  C19  118.27  3.000
 8FT  C17  N18  C19  122.43  3.000
 8FT  C27  O26  C25  118.06  3.000
 8FT  H26  C2   H25  106.91  3.000
 8FT  H26  C2   N3   107.95  3.000
 8FT  H25  C2   N3   108.05  3.000
 8FT  H26  C2   C1   110.21  3.000
 8FT  H25  C2   C1   110.23  3.000
 8FT  N3   C2   C1   113.25  3.000
 8FT  H17  C33  H16  108.98  3.000
 8FT  H17  C33  H15  108.89  3.000
 8FT  H16  C33  H15  107.66  3.000
 8FT  H17  C33  N32  111.31  3.000
 8FT  H16  C33  N32  110.38  3.000
 8FT  H15  C33  N32  109.53  3.000
 8FT  H22  C16  H21  107.20  3.000
 8FT  H22  C16  C17  109.33  3.000
 8FT  H21  C16  C17  109.57  3.000
 8FT  H22  C16  C15  109.77  3.000
 8FT  H21  C16  C15  110.02  3.000
 8FT  C17  C16  C15  110.87  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
 8FT  CONST_01  C34  C5   C6   C7      0.00   0.0  0
 8FT  CONST_02  C34  C9   C8   C7      0.00   0.0  0
 8FT  CONST_03  N32  C31  C30  C29   180.00   0.0  0
 8FT  CONST_04  C24  C31  C30  C29     0.00   0.0  0
 8FT  CONST_05  C24  C25  C28  C29     0.00   0.0  0
 8FT  CONST_06  C5   C6   C7   C8      0.00   0.0  0
 8FT  CONST_07  C5   C34  C9   C8      0.00   0.0  0
 8FT  CONST_08  C9   C8   C7   C6      0.00   0.0  0
 8FT  CONST_09  C9   C34  C5   C6      0.00   0.0  0
 8FT  CONST_10  C22  N32  C31  C30   180.00   0.0  0
 8FT  CONST_11  N23  C24  C31  C30   180.00   0.0  0
 8FT  CONST_12  C25  C24  C31  C30     0.00   0.0  0
 8FT  CONST_13  C25  C28  C29  C30     0.00   0.0  0
 8FT  CONST_14  C31  C30  C29  C28     0.00   0.0  0
 8FT  CONST_15  C31  C24  C25  C28     0.00   0.0  0
 8FT  CONST_16  N23  C24  C25  C28   180.00   0.0  0
 8FT  CONST_17  C22  N32  C31  C24     0.00   0.0  0
 8FT  CONST_18  N32  C22  N23  C24     0.00   0.0  0
 8FT  CONST_19  N23  C22  N32  C31     0.00   0.0  0
 8FT  CONST_20  C22  N23  C24  C31     0.00   0.0  0
 8FT  CONST_21  N32  C31  C24  C25   180.00   0.0  0
 8FT  CONST_22  C22  N23  C24  C25   180.00   0.0  0
 8FT  CONST_23  N32  C31  C24  N23     0.00   0.0  0
 8FT  CONST_24  C4   N3   C35  C34     0.00   0.0  0
 8FT  CONST_25  C10  C9   C8   C7    180.00   0.0  0
 8FT  CONST_26  O26  C25  C28  C29   180.00   0.0  0
 8FT  CONST_27  C33  N32  C31  C30     0.00   0.0  0
 8FT  CONST_28  C10  C9   C34  C5    180.00   0.0  0
 8FT  CONST_29  C33  N32  C31  C24   180.00   0.0  0
 8FT  CONST_30  C13  C22  N23  C24   180.00   0.0  0
 8FT  CONST_31  C13  C22  N32  C31   180.00   0.0  0
 8FT  CONST_32  O26  C25  C24  C31   180.00   0.0  0
 8FT  CONST_33  C10  C9   C34  C35     0.00   0.0  0
 8FT  CONST_34  N23  C22  N32  C33   180.00   0.0  0
 8FT  CONST_35  O26  C25  C24  N23     0.00   0.0  0
 8FT  CONST_36  C2   N3   C35  C34   180.00   0.0  0
 8FT  CONST_37  O36  C35  N3   C4    180.00   0.0  0
 8FT  CONST_38  H4   C6   C7   C8    180.00   0.0  0
 8FT  CONST_39  H3   C8   C7   C6    180.00   0.0  0
 8FT  CONST_40  H6   C28  C29  C30   180.00   0.0  0
 8FT  CONST_41  H5   C30  C29  C28   180.00   0.0  0
 8FT  CONST_42  H1   C7   C8   C9    180.00   0.0  0
 8FT  CONST_43  H2   C29  C30  C31   180.00   0.0  0
 8FT  CONST_44  O36  C35  N3   C2      0.00   0.0  0
 8FT  CONST_45  C13  N12  C10  C9    180.00   0.0  0
 8FT  CONST_46  H31  N12  C10  C9      0.00   0.0  0
 8FT  CONST_47  O11  C10  N12  C13     0.00   0.0  0
 8FT  CONST_48  C17  N18  C19  C20   180.00   0.0  0
 8FT  CONST_49  N21  C19  N18  C17     0.00   0.0  0
 8FT  CONST_50  H32  N18  C19  C20     0.00   0.0  0
 8FT  CONST_51  H30  N21  C19  C20   180.00   0.0  0
 8FT  Var_01    H7   C4   C5   C6    -61.41  30.0  1
 8FT  Var_02    N12  C10  C9   C8    110.74  30.0  2
 8FT  Var_03    C1   C2   N3   C35   -92.76  30.0  3
 8FT  Var_04    H15  C33  N32  C31    38.15  30.0  2
 8FT  Var_05    H18  C27  O26  C25   -61.69  30.0  3
 8FT  Var_06    H12  C1   C2   N3   -178.65  30.0  3
 8FT  Var_07    C16  C17  N18  C19  -177.79  30.0  1
 8FT  Var_08    N18  C17  C16  C15   178.97  30.0  1
 8FT  Var_09    C13  C15  C16  C17   178.33  30.0  1
 8FT  Var_10    F1   C20  C19  N21     0.31  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
 8FT  chir_01  C13  N12  C15  C22  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
 8FT  plan-1  C29  0.020
 8FT  plan-1  C30  0.020
 8FT  plan-1  C28  0.020
 8FT  plan-1  C24  0.020
 8FT  plan-1  C31  0.020
 8FT  plan-1  C25  0.020
 8FT  plan-1  C22  0.020
 8FT  plan-1  C13  0.020
 8FT  plan-1  N23  0.020
 8FT  plan-1  N32  0.020
 8FT  plan-1  O26  0.020
 8FT  plan-1  H2   0.020
 8FT  plan-1  H5   0.020
 8FT  plan-1  H6   0.020
 8FT  plan-1  C33  0.020
 8FT  plan-2  C9   0.020
 8FT  plan-2  C10  0.020
 8FT  plan-2  C13  0.020
 8FT  plan-2  N12  0.020
 8FT  plan-2  O11  0.020
 8FT  plan-2  H31  0.020
 8FT  plan-3  C19  0.020
 8FT  plan-3  C20  0.020
 8FT  plan-3  C17  0.020
 8FT  plan-3  N21  0.020
 8FT  plan-3  N18  0.020
 8FT  plan-3  H30  0.020
 8FT  plan-3  H32  0.020
 8FT  plan-4  C7   0.020
 8FT  plan-4  C8   0.020
 8FT  plan-4  C6   0.020
 8FT  plan-4  C34  0.020
 8FT  plan-4  C9   0.020
 8FT  plan-4  C5   0.020
 8FT  plan-4  C35  0.020
 8FT  plan-4  C10  0.020
 8FT  plan-4  C4   0.020
 8FT  plan-4  N3   0.020
 8FT  plan-4  O36  0.020
 8FT  plan-4  H1   0.020
 8FT  plan-4  H3   0.020
 8FT  plan-4  H4   0.020
 8FT  plan-4  C2   0.020

