# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:07:13 2022
#   Inital geometry file: a 160 line input string
#   Ligand name: [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1c(oc2cc(N(Cc3ccc(B(O)O)c(F)c3)[S](C)(=O)=O)c(cc12)C4CC4)c5ccc(F)cc5
#
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
 1PV  1PV  '[4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid'  ligand  64  39  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1PV
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
 1PV  C1   C  CH3   0  -0.516   3.3978   3.4974  -3.0446
 1PV  C3   C  C     0   0.417   3.3603   2.0890  -1.0527
 1PV  C5   C  CR5   0  -0.170   2.8768   0.8071  -0.4867
 1PV  C6   C  CR5   0   0.410   3.5433  -0.0030   0.3831
 1PV  C8   C  CR56  0   0.350   1.5645  -0.8980   0.1721
 1PV  C9   C  CR16  0  -0.357   0.4698  -1.7198   0.3134
 1PV  C13  C  CR6   0   0.143  -3.2006  -0.7651   1.2114
 1PV  C15  C  CR16  0  -0.288  -3.2342   1.4837   2.0631
 1PV  C16  C  CR6   0  -0.264  -4.4284   1.7751   1.3980
 1PV  O19  O  OH1   0  -0.634  -4.2536   4.1856   1.9903
 1PV  C20  C  CR6   0   0.500  -4.9622   0.7389   0.6406
 1PV  C22  C  CR16  0  -0.434  -4.3837  -0.5087   0.5304
 1PV  C24  C  CH3   0  -0.787  -1.2899  -4.8584  -0.4805
 1PV  C27  C  CR6   0   0.265  -0.7253  -0.2361  -1.2284
 1PV  C28  C  CR16  0  -0.540   0.4074   0.5630  -1.3383
 1PV  C29  C  CR56  0   0.165   1.5668   0.2294  -0.6442
 1PV  C30  C  CH1   0  -0.358  -1.9732   0.1195  -1.9456
 1PV  C31  C  CH2   0  -0.475  -1.9506   0.9205  -3.2173
 1PV  C32  C  CH2   0  -0.459  -2.4568   1.5434  -1.9601
 1PV  C33  C  CR6   0  -0.013   4.8969   0.0102   0.9194
 1PV  C34  C  CR16  0  -0.265   5.1455  -0.4487   2.2148
 1PV  C35  C  CR16  0  -0.401   6.4305  -0.4476   2.7316
 1PV  C36  C  CR6   0   0.531   7.4635   0.0106   1.9367
 1PV  F37  F  F     0  -0.308   8.7091   0.0119   2.4283
 1PV  C38  C  CR16  0  -0.399   7.2555   0.4601   0.6461
 1PV  C39  C  CR16  0  -0.273   5.9668   0.4552   0.1420
 1PV  O7   O  O     0  -0.460   2.7619  -1.0349   0.7835
 1PV  O4   O  O     0  -0.474   3.9976   2.8968  -0.3922
 1PV  N2   N  NH1   0  -0.626   3.0167   2.2996  -2.3324
 1PV  C10  C  CR6   0   0.239  -0.6714  -1.3792  -0.4023
 1PV  N11  N  N     0  -0.686  -1.8353  -2.1778  -0.2244
 1PV  S23  S  S     0   1.327  -2.0931  -3.4614  -1.2312
 1PV  O25  O  OS    0  -0.652  -1.4085  -3.1566  -2.4763
 1PV  O26  O  OS    0  -0.659  -3.5245  -3.7235  -1.2426
 1PV  C12  C  CH2   0  -0.421  -2.5240  -2.0997   1.0655
 1PV  F21  F  F     0  -0.315  -6.0967   0.9464  -0.0490
 1PV  B17  B  B     0   0.516  -5.0772   3.2012   1.5372
 1PV  O18  O  OH1   0  -0.624  -6.3892   3.3738   1.2323
 1PV  C14  C  CR16  0  -0.275  -2.6284   0.2396   1.9796
 1PV  H1   H  HCH3  0   0.254   2.9936   3.4392  -4.0507
 1PV  H2   H  HCH3  0   0.245   2.9939   4.3870  -2.5628
 1PV  H3   H  HCH3  0   0.240   4.4813   3.6044  -3.1121
 1PV  H4   H  HCR6  0   0.284   0.4861  -2.5841   0.9650
 1PV  H5   H  HCR6  0   0.260  -2.7635   2.2483   2.6671
 1PV  H6   H  HOH1  0   0.484  -4.6570   5.0512   2.1066
 1PV  H7   H  HCR6  0   0.267  -4.8465  -1.2684  -0.0887
 1PV  H8   H  HCH3  0   0.291  -1.7112  -5.0367   0.5065
 1PV  H9   H  HCH3  0   0.310  -1.4635  -5.7261  -1.1155
 1PV  H10  H  HCH3  0   0.289  -0.2220  -4.6646  -0.4075
 1PV  H11  H  HCR6  0   0.246   0.3839   1.4561  -1.9499
 1PV  H12  H  HCH1  0   0.252  -2.7547  -0.6231  -1.8906
 1PV  H13  H  HCH2  0   0.248  -0.9939   1.2440  -3.6095
 1PV  H14  H  HCH2  0   0.262  -2.6665   0.6476  -3.9820
 1PV  H15  H  HCH2  0   0.257  -3.5209   1.7071  -1.8507
 1PV  H16  H  HCH2  0   0.250  -1.8410   2.2844  -1.4652
 1PV  H17  H  HCR6  0   0.274   4.3343  -0.7983   2.8394
 1PV  H18  H  HCR6  0   0.288   6.6234  -0.7954   3.7376
 1PV  H19  H  HCR6  0   0.288   8.0861   0.7949   0.0394
 1PV  H20  H  HCR6  0   0.270   5.8072   0.7708  -0.8794
 1PV  H21  H  HNH1  0   0.410   2.6351   1.5356  -2.8654
 1PV  H22  H  HCH2  0   0.278  -1.8101  -2.2530   1.8789
 1PV  H23  H  HCH2  0   0.287  -3.2618  -2.8995   1.1290
 1PV  H24  H  HOH1  0   0.483  -6.7243   4.2691   1.3444
 1PV  H25  H  HCR6  0   0.251  -1.7022   0.0515   2.5081

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
 1PV  C1   N2   single    1.445  0.020  1.445
 1PV  N2   C3   single    1.342  0.020  1.342
 1PV  O18  B17  single    1.358  0.020  1.358
 1PV  O4   C3   double    1.223  0.020  1.223
 1PV  C3   C5   single    1.482  0.020  1.482
 1PV  B17  O19  single    1.361  0.020  1.361
 1PV  B17  C16  single    1.573  0.020  1.573
 1PV  C32  C31  single    1.492  0.020  1.492
 1PV  C32  C30  single    1.504  0.020  1.504
 1PV  C31  C30  single    1.503  0.020  1.503
 1PV  C15  C16  aromatic  1.398  0.020  1.398
 1PV  C15  C14  aromatic  1.386  0.020  1.386
 1PV  C5   C29  aromatic  1.440  0.020  1.440
 1PV  C5   C6   aromatic  1.363  0.020  1.363
 1PV  C16  C20  aromatic  1.390  0.020  1.390
 1PV  C39  C38  aromatic  1.384  0.020  1.384
 1PV  C39  C33  aromatic  1.395  0.020  1.395
 1PV  C28  C29  aromatic  1.392  0.020  1.392
 1PV  C28  C27  aromatic  1.390  0.020  1.390
 1PV  C38  C36  aromatic  1.382  0.020  1.382
 1PV  C29  C8   aromatic  1.392  0.020  1.392
 1PV  C30  C27  single    1.483  0.020  1.483
 1PV  C33  C6   single    1.456  0.020  1.456
 1PV  C33  C34  aromatic  1.397  0.020  1.397
 1PV  C6   O7   aromatic  1.355  0.020  1.355
 1PV  C36  F37  single    1.339  0.020  1.339
 1PV  C36  C35  aromatic  1.382  0.020  1.382
 1PV  C14  C13  aromatic  1.388  0.020  1.388
 1PV  C27  C10  aromatic  1.411  0.020  1.411
 1PV  C20  F21  single    1.344  0.020  1.344
 1PV  C20  C22  aromatic  1.380  0.020  1.380
 1PV  C34  C35  aromatic  1.385  0.020  1.385
 1PV  C8   O7   aromatic  1.351  0.020  1.351
 1PV  C8   C9   aromatic  1.376  0.020  1.376
 1PV  C13  C22  aromatic  1.389  0.020  1.389
 1PV  C13  C12  single    1.503  0.020  1.503
 1PV  C10  C9   aromatic  1.389  0.020  1.389
 1PV  C10  N11  single    1.423  0.020  1.423
 1PV  N11  C12  single    1.464  0.020  1.464
 1PV  N11  S23  single    1.652  0.020  1.652
 1PV  O25  S23  double    1.453  0.020  1.453
 1PV  S23  C24  single    1.778  0.020  1.778
 1PV  S23  O26  double    1.455  0.020  1.455
 1PV  C1   H1   single    0.970  0.020  1.090
 1PV  C1   H2   single    0.970  0.020  1.090
 1PV  C1   H3   single    0.970  0.020  1.090
 1PV  C9   H4   single    0.930  0.020  1.080
 1PV  C15  H5   single    0.930  0.020  1.080
 1PV  O19  H6   single    0.850  0.020  0.980
 1PV  C22  H7   single    0.930  0.020  1.080
 1PV  C24  H8   single    0.970  0.020  1.090
 1PV  C24  H9   single    0.970  0.020  1.090
 1PV  C24  H10  single    0.970  0.020  1.090
 1PV  C28  H11  single    0.930  0.020  1.080
 1PV  C30  H12  single    0.970  0.020  1.090
 1PV  C31  H13  single    0.970  0.020  1.090
 1PV  C31  H14  single    0.970  0.020  1.090
 1PV  C32  H15  single    0.970  0.020  1.090
 1PV  C32  H16  single    0.970  0.020  1.090
 1PV  C34  H17  single    0.930  0.020  1.080
 1PV  C35  H18  single    0.930  0.020  1.080
 1PV  C38  H19  single    0.930  0.020  1.080
 1PV  C39  H20  single    0.930  0.020  1.080
 1PV  N2   H21  single    0.860  0.020  1.020
 1PV  C12  H22  single    0.970  0.020  1.090
 1PV  C12  H23  single    0.970  0.020  1.090
 1PV  O18  H24  single    0.850  0.020  0.980
 1PV  C14  H25  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
 1PV  H3   C1   H2   108.40  3.000
 1PV  H3   C1   H1   108.52  3.000
 1PV  H2   C1   H1   108.39  3.000
 1PV  H3   C1   N2   111.95  3.000
 1PV  H2   C1   N2   111.17  3.000
 1PV  H1   C1   N2   108.31  3.000
 1PV  N2   C3   O4   123.02  3.000
 1PV  O4   C3   C5   122.35  3.000
 1PV  N2   C3   C5   114.61  3.000
 1PV  C29  C5   C6   106.03  3.000
 1PV  C6   C5   C3   126.74  3.000
 1PV  C29  C5   C3   127.00  3.000
 1PV  O7   C6   C33  115.74  3.000
 1PV  O7   C6   C5   111.06  3.000
 1PV  C33  C6   C5   133.19  3.000
 1PV  O7   C8   C29  110.24  3.000
 1PV  O7   C8   C9   126.72  3.000
 1PV  C29  C8   C9   123.04  3.000
 1PV  H4   C9   C10  121.20  3.000
 1PV  H4   C9   C8   121.78  3.000
 1PV  C10  C9   C8   117.01  3.000
 1PV  C14  C13  C12  120.72  3.000
 1PV  C12  C13  C22  119.97  3.000
 1PV  C14  C13  C22  119.26  3.000
 1PV  H5   C15  C14  118.53  3.000
 1PV  H5   C15  C16  119.34  3.000
 1PV  C14  C15  C16  122.13  3.000
 1PV  B17  C16  C20  124.45  3.000
 1PV  C20  C16  C15  115.60  3.000
 1PV  B17  C16  C15  119.95  3.000
 1PV  H6   O19  B17  115.93  3.000
 1PV  F21  C20  C22  116.92  3.000
 1PV  C22  C20  C16  123.82  3.000
 1PV  F21  C20  C16  119.26  3.000
 1PV  H7   C22  C20  120.03  3.000
 1PV  H7   C22  C13  120.96  3.000
 1PV  C20  C22  C13  119.01  3.000
 1PV  H10  C24  H9   109.73  3.000
 1PV  H10  C24  H8   110.40  3.000
 1PV  H9   C24  H8   109.67  3.000
 1PV  H10  C24  S23  109.38  3.000
 1PV  H9   C24  S23  107.93  3.000
 1PV  H8   C24  S23  109.69  3.000
 1PV  C10  C27  C30  120.63  3.000
 1PV  C10  C27  C28  118.72  3.000
 1PV  C30  C27  C28  120.64  3.000
 1PV  H11  C28  C29  119.83  3.000
 1PV  H11  C28  C27  120.07  3.000
 1PV  C29  C28  C27  120.09  3.000
 1PV  C28  C29  C8   119.03  3.000
 1PV  C8   C29  C5   105.20  3.000
 1PV  C28  C29  C5   135.72  3.000
 1PV  H12  C30  C32  114.77  3.000
 1PV  H12  C30  C31  114.87  3.000
 1PV  C32  C30  C31   59.47  3.000
 1PV  H12  C30  C27  114.82  3.000
 1PV  C31  C30  C27  121.63  3.000
 1PV  C32  C30  C27  120.16  3.000
 1PV  H14  C31  H13  113.80  3.000
 1PV  H14  C31  C32  118.44  3.000
 1PV  H13  C31  C32  118.69  3.000
 1PV  H14  C31  C30  116.96  3.000
 1PV  H13  C31  C30  118.59  3.000
 1PV  C32  C31  C30   60.29  3.000
 1PV  H16  C32  H15  114.16  3.000
 1PV  H16  C32  C31  118.54  3.000
 1PV  H15  C32  C31  118.82  3.000
 1PV  H16  C32  C30  117.42  3.000
 1PV  H15  C32  C30  117.29  3.000
 1PV  C31  C32  C30   60.24  3.000
 1PV  C39  C33  C34  119.02  3.000
 1PV  C34  C33  C6   120.28  3.000
 1PV  C39  C33  C6   120.70  3.000
 1PV  H17  C34  C35  118.72  3.000
 1PV  H17  C34  C33  120.54  3.000
 1PV  C35  C34  C33  120.73  3.000
 1PV  H18  C35  C36  120.55  3.000
 1PV  H18  C35  C34  120.81  3.000
 1PV  C36  C35  C34  118.64  3.000
 1PV  C38  C36  F37  118.84  3.000
 1PV  F37  C36  C35  118.99  3.000
 1PV  C38  C36  C35  122.17  3.000
 1PV  H19  C38  C39  120.79  3.000
 1PV  H19  C38  C36  120.57  3.000
 1PV  C39  C38  C36  118.63  3.000
 1PV  H20  C39  C38  118.73  3.000
 1PV  H20  C39  C33  120.42  3.000
 1PV  C38  C39  C33  120.81  3.000
 1PV  C8   O7   C6   107.46  3.000
 1PV  H21  N2   C3   118.88  3.000
 1PV  H21  N2   C1   117.92  3.000
 1PV  C3   N2   C1   122.20  3.000
 1PV  N11  C10  C27  119.77  3.000
 1PV  N11  C10  C9   118.03  3.000
 1PV  C27  C10  C9   122.10  3.000
 1PV  C12  N11  S23  120.33  3.000
 1PV  S23  N11  C10  119.19  3.000
 1PV  C12  N11  C10  117.71  3.000
 1PV  O26  S23  O25  119.64  3.000
 1PV  O26  S23  N11  107.36  3.000
 1PV  O25  S23  N11  106.61  3.000
 1PV  O26  S23  C24  107.83  3.000
 1PV  O25  S23  C24  108.28  3.000
 1PV  N11  S23  C24  106.42  3.000
 1PV  H23  C12  H22  107.21  3.000
 1PV  H23  C12  N11  109.30  3.000
 1PV  H22  C12  N11  109.93  3.000
 1PV  H23  C12  C13  109.95  3.000
 1PV  H22  C12  C13  110.25  3.000
 1PV  N11  C12  C13  110.15  3.000
 1PV  O18  B17  O19  124.57  3.000
 1PV  O19  B17  C16  115.83  3.000
 1PV  O18  B17  C16  119.59  3.000
 1PV  H24  O18  B17  115.37  3.000
 1PV  H25  C14  C15  120.02  3.000
 1PV  H25  C14  C13  119.79  3.000
 1PV  C15  C14  C13  120.18  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
 1PV  CONST_01  C27  C28  C29  C5    180.00   0.0  0
 1PV  CONST_02  O7   C8   C29  C5      0.00   0.0  0
 1PV  CONST_03  C9   C8   C29  C5    180.00   0.0  0
 1PV  CONST_06  C8   O7   C6   C5      0.00   0.0  0
 1PV  CONST_07  C28  C29  C5   C6    180.00   0.0  0
 1PV  CONST_08  C8   C29  C5   C6      0.00   0.0  0
 1PV  CONST_09  C38  C39  C33  C6    180.00   0.0  0
 1PV  CONST_10  C35  C34  C33  C6    180.00   0.0  0
 1PV  CONST_11  C29  C8   O7   C6      0.00   0.0  0
 1PV  CONST_12  C9   C8   O7   C6    180.00   0.0  0
 1PV  CONST_13  C27  C28  C29  C8      0.00   0.0  0
 1PV  CONST_14  C33  C6   O7   C8    180.00   0.0  0
 1PV  CONST_15  C27  C10  C9   C8      0.00   0.0  0
 1PV  CONST_16  C28  C29  C8   C9      0.00   0.0  0
 1PV  CONST_17  C28  C27  C10  C9      0.00   0.0  0
 1PV  CONST_18  C16  C15  C14  C13     0.00   0.0  0
 1PV  CONST_19  C16  C20  C22  C13     0.00   0.0  0
 1PV  CONST_20  C22  C20  C16  C15     0.00   0.0  0
 1PV  CONST_21  C22  C13  C14  C15     0.00   0.0  0
 1PV  CONST_22  C14  C15  C16  C20     0.00   0.0  0
 1PV  CONST_23  C14  C13  C22  C20     0.00   0.0  0
 1PV  CONST_24  O7   C8   C29  C28   180.00   0.0  0
 1PV  CONST_25  C33  C6   C5   C29   180.00   0.0  0
 1PV  CONST_26  O7   C6   C5   C29     0.00   0.0  0
 1PV  CONST_27  C10  C27  C28  C29     0.00   0.0  0
 1PV  CONST_28  C10  C9   C8   C29     0.00   0.0  0
 1PV  CONST_29  C36  C38  C39  C33     0.00   0.0  0
 1PV  CONST_30  C36  C35  C34  C33     0.00   0.0  0
 1PV  CONST_31  C38  C39  C33  C34     0.00   0.0  0
 1PV  CONST_33  C38  C36  C35  C34     0.00   0.0  0
 1PV  CONST_34  C39  C38  C36  C35     0.00   0.0  0
 1PV  CONST_35  C39  C33  C34  C35     0.00   0.0  0
 1PV  CONST_37  C10  C9   C8   O7    180.00   0.0  0
 1PV  CONST_38  C30  C27  C10  C9    180.00   0.0  0
 1PV  CONST_39  C30  C27  C28  C29   180.00   0.0  0
 1PV  CONST_40  C28  C29  C5   C3      0.00   0.0  0
 1PV  CONST_41  C8   C29  C5   C3    180.00   0.0  0
 1PV  CONST_42  C33  C6   C5   C3      0.00   0.0  0
 1PV  CONST_43  O7   C6   C5   C3    180.00   0.0  0
 1PV  CONST_44  N11  C10  C9   C8    180.00   0.0  0
 1PV  CONST_45  F21  C20  C22  C13   180.00   0.0  0
 1PV  CONST_46  F21  C20  C16  C15   180.00   0.0  0
 1PV  CONST_47  C12  C13  C14  C15   180.00   0.0  0
 1PV  CONST_48  C12  C13  C22  C20   180.00   0.0  0
 1PV  CONST_49  B17  C16  C20  C22   180.00   0.0  0
 1PV  CONST_50  N11  C10  C27  C28   180.00   0.0  0
 1PV  CONST_51  N11  C10  C27  C30     0.00   0.0  0
 1PV  CONST_52  F37  C36  C35  C34   180.00   0.0  0
 1PV  CONST_53  C39  C38  C36  F37   180.00   0.0  0
 1PV  CONST_54  C14  C15  C16  B17   180.00   0.0  0
 1PV  CONST_55  H11  C28  C29  C5      0.00   0.0  0
 1PV  CONST_56  H20  C39  C33  C6      0.00   0.0  0
 1PV  CONST_57  H17  C34  C33  C6      0.00   0.0  0
 1PV  CONST_58  H5   C15  C14  C13   180.00   0.0  0
 1PV  CONST_59  H25  C14  C15  C16   180.00   0.0  0
 1PV  CONST_60  H7   C22  C20  C16   180.00   0.0  0
 1PV  CONST_61  H4   C9   C10  C27   180.00   0.0  0
 1PV  CONST_62  H19  C38  C39  C33   180.00   0.0  0
 1PV  CONST_63  H18  C35  C34  C33   180.00   0.0  0
 1PV  CONST_68  C5   C3   N2   C1    180.00   0.0  0
 1PV  CONST_69  H21  N2   C3   C5      0.00   0.0  0
 1PV  CONST_70  O4   C3   N2   C1      0.00   0.0  0
 1PV  Var_01    C31  C32  C30  C27   111.19  30.0  1
 1PV  Var_02    C32  C30  C27  C28   -43.57  30.0  1
 1PV  Var_03    N2   C3   C5   C6    142.54  30.0  2
 1PV  Var_04    C10  N11  C12  C13    70.45  30.0  1
 1PV  Var_05    O18  B17  C16  C15  -160.98  30.0  1
 1PV  Var_06    N11  C12  C13  C22    76.23  30.0  2
 1PV  Var_07    H1   C1   N2   C3   -179.27  30.0  3
 1PV  Var_08    H8   C24  S23  N11    59.34  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
 1PV  chir_01  C30  C32  C31  C27  both

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
 1PV  plan-1  C13  0.020
 1PV  plan-1  C15  0.020
 1PV  plan-1  C16  0.020
 1PV  plan-1  C20  0.020
 1PV  plan-1  C22  0.020
 1PV  plan-1  C12  0.020
 1PV  plan-1  F21  0.020
 1PV  plan-1  B17  0.020
 1PV  plan-1  C14  0.020
 1PV  plan-1  H5   0.020
 1PV  plan-1  H7   0.020
 1PV  plan-1  H25  0.020
 1PV  plan-2  C6   0.020
 1PV  plan-2  C33  0.020
 1PV  plan-2  C34  0.020
 1PV  plan-2  C35  0.020
 1PV  plan-2  C36  0.020
 1PV  plan-2  F37  0.020
 1PV  plan-2  C38  0.020
 1PV  plan-2  C39  0.020
 1PV  plan-2  H17  0.020
 1PV  plan-2  H18  0.020
 1PV  plan-2  H19  0.020
 1PV  plan-2  H20  0.020
 1PV  plan-3  C3   0.020
 1PV  plan-3  C5   0.020
 1PV  plan-3  C6   0.020
 1PV  plan-3  C8   0.020
 1PV  plan-3  C9   0.020
 1PV  plan-3  C27  0.020
 1PV  plan-3  C28  0.020
 1PV  plan-3  C29  0.020
 1PV  plan-3  C30  0.020
 1PV  plan-3  C33  0.020
 1PV  plan-3  O7   0.020
 1PV  plan-3  C10  0.020
 1PV  plan-3  N11  0.020
 1PV  plan-3  H4   0.020
 1PV  plan-3  H11  0.020
 1PV  plan-4  C10  0.020
 1PV  plan-4  N11  0.020
 1PV  plan-4  S23  0.020
 1PV  plan-4  C12  0.020
 1PV  plan-5  C1   0.020
 1PV  plan-5  C3   0.020
 1PV  plan-5  C5   0.020
 1PV  plan-5  O4   0.020
 1PV  plan-5  N2   0.020
 1PV  plan-5  H21  0.020

