# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 21:36:51 2021
#   Inital geometry file: a 168 line input string
#   Ligand name: 5-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(1H)-yl]methyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc(cc1)c2ccc3C(=S)N(CCc3c2)Cc4ccc(cc4)c5cc(nn5c6ccc(Cl)c(Cl)c6)C(O)=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
 3HV  3HV  '5-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(1H)-yl]methyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid'  ligand  63  42  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3HV
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
 3HV  C10   C   CR5   0   0.239  17.1160  13.4438  19.5538
 3HV  C15   C   CR16  0  -0.319  14.8523  10.6599  22.4876
 3HV  C17   C   CH2   0  -0.530  12.2001  13.7457  23.7971
 3HV  C20   C   CH2   0  -0.391  10.3075  12.0076  26.4096
 3HV  C21   C   CR6   0   0.110   9.0069  12.5497  25.8772
 3HV  C22   C   CR16  0  -0.267   8.5298  12.1557  24.6281
 3HV  C24   C   CR16  0  -0.295   8.2560  13.4448  26.6284
 3HV  C26   C   CR6   0   0.022   6.5697  13.5341  24.9075
 3HV  C28   C   CR15  0  -0.538   4.8797  15.3984  24.4077
 3HV  C02   C   C     0   0.184  11.8942  11.0919  24.7856
 3HV  C03   C   CR6   0   0.031  12.9891  11.3932  23.8324
 3HV  C04   C   CR6   0   0.144  13.1319  12.6822  23.3098
 3HV  C05   C   CR16  0  -0.366  14.1124  12.9442  22.3660
 3HV  C06   C   CR6   0   0.015  14.9838  11.9411  21.9429
 3HV  C07   C   CR5   0   0.419  16.0209  12.2010  20.9623
 3HV  C08   C   CR15  0  -0.363  17.0018  11.4102  20.4277
 3HV  C09   C   CR15  0  -0.290  17.7111  12.2201  19.5138
 3HV  C11   C   C     0   0.455  17.4293  14.6633  18.8196
 3HV  O12   O   O     0  -0.436  18.3324  14.7212  18.0190
 3HV  O13   O   OH1   0  -0.593  16.6267  15.6693  19.1279
 3HV  O14   O   O     0  -0.426  16.0925  13.4319  20.4323
 3HV  C16   C   CR16  0  -0.263  13.8651  10.3917  23.4109
 3HV  C18   C   CH2   0  -0.304  11.8936  13.4880  25.2526
 3HV  N19   N   NT    0  -0.417  11.3794  12.1315  25.4374
 3HV  C23   C   CR16  0  -0.258   7.3291  12.6443  24.1454
 3HV  C25   C   CR16  0  -0.275   7.0463  13.9300  26.1535
 3HV  C27   C   CR5   0   0.438   5.3118  14.0945  24.4107
 3HV  C29   C   CR5   0   0.160   3.6388  15.3625  23.7504
 3HV  C30   C   C     0   0.492   2.7140  16.4668  23.4455
 3HV  O31   O   O     0  -0.434   1.6740  16.3336  22.8516
 3HV  O32   O   OH1   0  -0.591   3.1729  17.6208  23.9054
 3HV  N33   N   N     0  -0.260   3.3218  14.1344  23.3836
 3HV  N34   N   NR5   0  -0.452   4.3289  13.3789  23.7883
 3HV  C35   C   CR6   0   0.309   4.2576  11.9807  23.5908
 3HV  C36   C   CR16  0  -0.256   4.5138  11.1104  24.6398
 3HV  C37   C   CR16  0  -0.211   4.4411   9.7464  24.4233
 3HV  C38   C   CR6   0  -0.003   4.0996   9.2523  23.1732
 3HV  CL3   CL  CL    0  -0.083   4.0058   7.5538  22.9297
 3HV  C40   C   CR6   0   0.005   3.8299  10.1346  22.1317
 3HV  CL4   CL  CL    0  -0.083   3.4001   9.5476  20.5739
 3HV  C42   C   CR16  0  -0.228   3.9147  11.5017  22.3368
 3HV  H151  H   HCR6  0   0.259  15.5209   9.8643  22.1867
 3HV  H171  H   HCH2  0   0.278  12.6403  14.7363  23.6834
 3HV  H202  H   HCH2  0   0.290  10.2042  10.9574  26.6788
 3HV  H201  H   HCH2  0   0.287  10.6024  12.5514  27.3093
 3HV  H221  H   HCR6  0   0.258   9.0983  11.4613  24.0218
 3HV  H241  H   HCR6  0   0.263   8.6134  13.7682  27.5984
 3HV  H281  H   HCR5  0   0.290   5.4093  16.2531  24.7941
 3HV  H051  H   HCR6  0   0.262  14.1944  13.9489  21.9713
 3HV  H081  H   HCR5  0   0.278  17.1983  10.3765  20.6597
 3HV  H091  H   HCR5  0   0.286  18.5541  11.9354  18.9056
 3HV  H1    H   HOH1  0   0.494  16.8693  16.4548  18.6148
 3HV  H161  H   HCR6  0   0.262  13.7651   9.3937  23.8144
 3HV  H181  H   HCH2  0   0.275  12.7860  13.6243  25.8705
 3HV  H231  H   HCR6  0   0.264   6.9942  12.3385  23.1626
 3HV  H251  H   HCR6  0   0.263   6.4690  14.6164  26.7595
 3HV  H2    H   HOH1  0   0.491   2.5532  18.3359  23.6959
 3HV  H361  H   HCR6  0   0.298   4.7595  11.4809  25.6250
 3HV  H371  H   HCR6  0   0.300   4.6381   9.0612  25.2356
 3HV  H421  H   HCR6  0   0.306   3.7171  12.1844  21.5221
 3HV  H3    H   HCH2  0   0.271  11.2739  13.7354  23.2133
 3HV  H4    H   HCH2  0   0.280  11.1354  14.1822  25.6109
 3HV  S01   S   S1    0  -0.349  11.3427   9.5212  24.9673

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
 3HV  O12  C11   double    1.208  0.020  1.208
 3HV  C11  O13   single    1.323  0.020  1.323
 3HV  C11  C10   single    1.458  0.020  1.458
 3HV  C10  C09   aromatic  1.361  0.020  1.361
 3HV  C10  O14   aromatic  1.349  0.020  1.349
 3HV  C09  C08   aromatic  1.412  0.020  1.412
 3HV  O14  C07   aromatic  1.342  0.020  1.342
 3HV  CL4  C40   single    1.719  0.020  1.719
 3HV  C08  C07   aromatic  1.369  0.020  1.369
 3HV  C07  C06   single    1.451  0.020  1.451
 3HV  C06  C05   aromatic  1.394  0.020  1.394
 3HV  C06  C15   aromatic  1.398  0.020  1.398
 3HV  C40  C42   aromatic  1.385  0.020  1.385
 3HV  C40  C38   aromatic  1.391  0.020  1.391
 3HV  C42  C35   aromatic  1.385  0.020  1.385
 3HV  C05  C04   aromatic  1.386  0.020  1.386
 3HV  CL3  C38   single    1.718  0.020  1.718
 3HV  C15  C16   aromatic  1.378  0.020  1.378
 3HV  C38  C37   aromatic  1.387  0.020  1.387
 3HV  O31  C30   double    1.205  0.020  1.205
 3HV  C04  C17   single    1.496  0.020  1.496
 3HV  C04  C03   aromatic  1.398  0.020  1.398
 3HV  C16  C03   aromatic  1.396  0.020  1.396
 3HV  C35  N34   single    1.414  0.020  1.414
 3HV  C35  C36   aromatic  1.387  0.020  1.387
 3HV  N33  N34   aromatic  1.322  0.020  1.322
 3HV  N33  C29   aromatic  1.320  0.020  1.320
 3HV  C17  C18   single    1.510  0.020  1.510
 3HV  N34  C27   aromatic  1.366  0.020  1.366
 3HV  C30  C29   single    1.472  0.020  1.472
 3HV  C30  O32   single    1.324  0.020  1.324
 3HV  C03  C02   single    1.483  0.020  1.483
 3HV  C37  C36   aromatic  1.383  0.020  1.383
 3HV  C29  C28   aromatic  1.405  0.020  1.405
 3HV  C23  C22   aromatic  1.383  0.020  1.383
 3HV  C23  C26   aromatic  1.396  0.020  1.396
 3HV  C27  C28   aromatic  1.374  0.020  1.374
 3HV  C27  C26   single    1.464  0.020  1.464
 3HV  C18  N19   single    1.462  0.020  1.462
 3HV  C02  N19   single    1.331  0.020  1.331
 3HV  C02  S01   double    1.675  0.020  1.675
 3HV  C22  C21   aromatic  1.394  0.020  1.394
 3HV  C26  C25   aromatic  1.392  0.020  1.392
 3HV  N19  C20   single    1.452  0.020  1.452
 3HV  C21  C20   single    1.506  0.020  1.506
 3HV  C21  C24   aromatic  1.389  0.020  1.389
 3HV  C25  C24   aromatic  1.387  0.020  1.387
 3HV  C15  H151  single    0.930  0.020  1.080
 3HV  C17  H171  single    0.970  0.020  1.090
 3HV  C20  H202  single    0.970  0.020  1.090
 3HV  C20  H201  single    0.970  0.020  1.090
 3HV  C22  H221  single    0.930  0.020  1.080
 3HV  C24  H241  single    0.930  0.020  1.080
 3HV  C28  H281  single    0.930  0.020  1.080
 3HV  C05  H051  single    0.930  0.020  1.080
 3HV  C08  H081  single    0.930  0.020  1.080
 3HV  C09  H091  single    0.930  0.020  1.080
 3HV  O13  H1    single    0.850  0.020  0.980
 3HV  C16  H161  single    0.930  0.020  1.080
 3HV  C18  H181  single    0.970  0.020  1.090
 3HV  C23  H231  single    0.930  0.020  1.080
 3HV  C25  H251  single    0.930  0.020  1.080
 3HV  O32  H2    single    0.850  0.020  0.980
 3HV  C36  H361  single    0.930  0.020  1.080
 3HV  C37  H371  single    0.930  0.020  1.080
 3HV  C42  H421  single    0.930  0.020  1.080
 3HV  C17  H3    single    0.970  0.020  1.090
 3HV  C18  H4    single    0.970  0.020  1.090

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
 3HV  O14   C10  C11   119.91  3.000
 3HV  O14   C10  C09   110.06  3.000
 3HV  C11   C10  C09   130.03  3.000
 3HV  H151  C15  C16   119.07  3.000
 3HV  H151  C15  C06   120.48  3.000
 3HV  C16   C15  C06   120.44  3.000
 3HV  H3    C17  H171  107.14  3.000
 3HV  H3    C17  C18   109.92  3.000
 3HV  H171  C17  C18   109.74  3.000
 3HV  H3    C17  C04   110.28  3.000
 3HV  H171  C17  C04   111.14  3.000
 3HV  C18   C17  C04   108.62  3.000
 3HV  H201  C20  H202  107.59  3.000
 3HV  H201  C20  N19   108.05  3.000
 3HV  H202  C20  N19   108.52  3.000
 3HV  H201  C20  C21   110.20  3.000
 3HV  H202  C20  C21   110.64  3.000
 3HV  N19   C20  C21   111.71  3.000
 3HV  C24   C21  C22   118.80  3.000
 3HV  C24   C21  C20   120.50  3.000
 3HV  C22   C21  C20   120.70  3.000
 3HV  H221  C22  C23   119.13  3.000
 3HV  H221  C22  C21   120.21  3.000
 3HV  C23   C22  C21   120.66  3.000
 3HV  H241  C24  C25   119.34  3.000
 3HV  H241  C24  C21   119.89  3.000
 3HV  C25   C24  C21   120.77  3.000
 3HV  C27   C26  C25   119.29  3.000
 3HV  C25   C26  C23   118.93  3.000
 3HV  C27   C26  C23   121.75  3.000
 3HV  H281  C28  C29   128.50  3.000
 3HV  H281  C28  C27   126.70  3.000
 3HV  C29   C28  C27   104.75  3.000
 3HV  N19   C02  C03   116.22  3.000
 3HV  N19   C02  S01   123.52  3.000
 3HV  C03   C02  S01   120.24  3.000
 3HV  C16   C03  C04   118.98  3.000
 3HV  C16   C03  C02   120.78  3.000
 3HV  C04   C03  C02   120.21  3.000
 3HV  C05   C04  C03   120.07  3.000
 3HV  C03   C04  C17   118.04  3.000
 3HV  C05   C04  C17   121.89  3.000
 3HV  H051  C05  C06   120.65  3.000
 3HV  H051  C05  C04   118.50  3.000
 3HV  C06   C05  C04   120.85  3.000
 3HV  C07   C06  C05   121.53  3.000
 3HV  C05   C06  C15   118.82  3.000
 3HV  C07   C06  C15   119.65  3.000
 3HV  O14   C07  C08   109.72  3.000
 3HV  C08   C07  C06   132.29  3.000
 3HV  O14   C07  C06   118.00  3.000
 3HV  H081  C08  C09   126.73  3.000
 3HV  H081  C08  C07   126.93  3.000
 3HV  C09   C08  C07   106.34  3.000
 3HV  H091  C09  C08   127.34  3.000
 3HV  H091  C09  C10   126.59  3.000
 3HV  C08   C09  C10   106.08  3.000
 3HV  O13   C11  O12   124.84  3.000
 3HV  O13   C11  C10   112.85  3.000
 3HV  O12   C11  C10   122.32  3.000
 3HV  H1    O13  C11   109.94  3.000
 3HV  C07   O14  C10   107.80  3.000
 3HV  H161  C16  C03   119.45  3.000
 3HV  H161  C16  C15   119.73  3.000
 3HV  C03   C16  C15   120.82  3.000
 3HV  H4    C18  H181  107.63  3.000
 3HV  H4    C18  N19   107.76  3.000
 3HV  H181  C18  N19   109.33  3.000
 3HV  H4    C18  C17   110.48  3.000
 3HV  H181  C18  C17   110.96  3.000
 3HV  N19   C18  C17   110.58  3.000
 3HV  C18   N19  C02   121.79  3.000
 3HV  C02   N19  C20   123.15  3.000
 3HV  C18   N19  C20   115.03  3.000
 3HV  H231  C23  C26   120.49  3.000
 3HV  H231  C23  C22   119.06  3.000
 3HV  C26   C23  C22   120.45  3.000
 3HV  H251  C25  C26   119.94  3.000
 3HV  H251  C25  C24   119.68  3.000
 3HV  C26   C25  C24   120.38  3.000
 3HV  N34   C27  C28   105.66  3.000
 3HV  C28   C27  C26   129.38  3.000
 3HV  N34   C27  C26   124.91  3.000
 3HV  N33   C29  C30   119.30  3.000
 3HV  C30   C29  C28   129.24  3.000
 3HV  N33   C29  C28   111.46  3.000
 3HV  O32   C30  O31   124.51  3.000
 3HV  O32   C30  C29   111.35  3.000
 3HV  O31   C30  C29   124.14  3.000
 3HV  H2    O32  C30   110.26  3.000
 3HV  N34   N33  C29   105.28  3.000
 3HV  C35   N34  N33   118.94  3.000
 3HV  N33   N34  C27   112.84  3.000
 3HV  C35   N34  C27   128.18  3.000
 3HV  C42   C35  C36   120.89  3.000
 3HV  C36   C35  N34   120.37  3.000
 3HV  C42   C35  N34   118.74  3.000
 3HV  H361  C36  C37   119.52  3.000
 3HV  H361  C36  C35   121.08  3.000
 3HV  C37   C36  C35   119.39  3.000
 3HV  H371  C37  C38   119.77  3.000
 3HV  H371  C37  C36   119.87  3.000
 3HV  C38   C37  C36   120.36  3.000
 3HV  C40   C38  CL3   120.67  3.000
 3HV  CL3   C38  C37   119.56  3.000
 3HV  C40   C38  C37   119.77  3.000
 3HV  C42   C40  CL4   119.11  3.000
 3HV  C42   C40  C38   120.21  3.000
 3HV  CL4   C40  C38   120.68  3.000
 3HV  H421  C42  C40   120.04  3.000
 3HV  H421  C42  C35   120.60  3.000
 3HV  C40   C42  C35   119.37  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
 3HV  CONST_01  C07   C08  C09  C10    0.00   0.0  0
 3HV  CONST_02  C08   C07  O14  C10    0.00   0.0  0
 3HV  CONST_03  C06   C07  O14  C10  180.00   0.0  0
 3HV  CONST_04  O14   C07  C06  C15  180.00   0.0  0
 3HV  CONST_05  C08   C07  C06  C15    0.00   0.0  0
 3HV  CONST_06  C04   C05  C06  C15    0.00   0.0  0
 3HV  CONST_07  C04   C03  C16  C15    0.00   0.0  0
 3HV  CONST_08  C26   C23  C22  C21    0.00   0.0  0
 3HV  CONST_09  C26   C25  C24  C21    0.00   0.0  0
 3HV  CONST_10  C27   C26  C23  C22  180.00   0.0  0
 3HV  CONST_11  C25   C26  C23  C22    0.00   0.0  0
 3HV  CONST_12  C25   C24  C21  C22    0.00   0.0  0
 3HV  CONST_13  C23   C22  C21  C24    0.00   0.0  0
 3HV  CONST_14  C23   C26  C25  C24    0.00   0.0  0
 3HV  CONST_15  C27   C26  C25  C24  180.00   0.0  0
 3HV  CONST_16  C35   N34  C27  C26    0.00   0.0  0
 3HV  CONST_17  N33   N34  C27  C26  180.00   0.0  0
 3HV  CONST_18  C29   C28  C27  C26  180.00   0.0  0
 3HV  CONST_19  N34   N33  C29  C28    0.00   0.0  0
 3HV  CONST_20  C35   N34  C27  C28  180.00   0.0  0
 3HV  CONST_21  N33   N34  C27  C28    0.00   0.0  0
 3HV  CONST_24  C06   C05  C04  C03    0.00   0.0  0
 3HV  CONST_25  C06   C15  C16  C03    0.00   0.0  0
 3HV  CONST_26  C07   C06  C05  C04  180.00   0.0  0
 3HV  CONST_27  O14   C07  C06  C05    0.00   0.0  0
 3HV  CONST_28  C08   C07  C06  C05  180.00   0.0  0
 3HV  CONST_29  C16   C15  C06  C05    0.00   0.0  0
 3HV  CONST_30  C16   C03  C04  C05    0.00   0.0  0
 3HV  CONST_31  C09   C08  C07  C06  180.00   0.0  0
 3HV  CONST_32  C09   C10  O14  C07    0.00   0.0  0
 3HV  CONST_33  C16   C15  C06  C07  180.00   0.0  0
 3HV  CONST_34  O14   C10  C09  C08    0.00   0.0  0
 3HV  CONST_35  O14   C07  C08  C09    0.00   0.0  0
 3HV  CONST_40  C29   N33  N34  C27    0.00   0.0  0
 3HV  CONST_41  N33   C29  C28  C27    0.00   0.0  0
 3HV  CONST_42  C35   N34  N33  C29  180.00   0.0  0
 3HV  CONST_43  N34   C27  C28  C29    0.00   0.0  0
 3HV  CONST_46  C40   C42  C35  N34  180.00   0.0  0
 3HV  CONST_47  C37   C36  C35  N34  180.00   0.0  0
 3HV  CONST_48  C38   C40  C42  C35    0.00   0.0  0
 3HV  CONST_49  C38   C37  C36  C35    0.00   0.0  0
 3HV  CONST_50  C40   C42  C35  C36    0.00   0.0  0
 3HV  CONST_51  C40   C38  C37  C36    0.00   0.0  0
 3HV  CONST_52  C42   C40  C38  C37    0.00   0.0  0
 3HV  CONST_53  C42   C35  C36  C37    0.00   0.0  0
 3HV  CONST_54  C23   C22  C21  C20  180.00   0.0  0
 3HV  CONST_55  C25   C24  C21  C20  180.00   0.0  0
 3HV  CONST_56  C11   C10  O14  C07  180.00   0.0  0
 3HV  CONST_57  C11   C10  C09  C08  180.00   0.0  0
 3HV  CONST_58  C30   C29  C28  C27  180.00   0.0  0
 3HV  CONST_59  N34   N33  C29  C30  180.00   0.0  0
 3HV  CONST_60  CL4   C40  C42  C35  180.00   0.0  0
 3HV  CONST_61  CL3   C38  C37  C36  180.00   0.0  0
 3HV  CONST_62  CL4   C40  C38  C37  180.00   0.0  0
 3HV  CONST_63  C42   C40  C38  CL3  180.00   0.0  0
 3HV  CONST_64  H081  C08  C09  C10  180.00   0.0  0
 3HV  CONST_65  H051  C05  C06  C15  180.00   0.0  0
 3HV  CONST_66  H231  C23  C22  C21  180.00   0.0  0
 3HV  CONST_67  H251  C25  C24  C21  180.00   0.0  0
 3HV  CONST_68  H241  C24  C21  C22  180.00   0.0  0
 3HV  CONST_69  H221  C22  C21  C24  180.00   0.0  0
 3HV  CONST_70  H281  C28  C27  C26    0.00   0.0  0
 3HV  CONST_71  H161  C16  C03  C02    0.00   0.0  0
 3HV  CONST_72  H151  C15  C16  C03  180.00   0.0  0
 3HV  CONST_73  H091  C09  C08  C07  180.00   0.0  0
 3HV  CONST_74  H421  C42  C35  N34    0.00   0.0  0
 3HV  CONST_75  H361  C36  C35  N34    0.00   0.0  0
 3HV  CONST_76  H371  C37  C36  C35  180.00   0.0  0
 3HV  CONST_77  H1    O13  C11  C10  180.00   0.0  0
 3HV  CONST_78  H2    O32  C30  C29  180.00   0.0  0
 3HV  Var_01    C02   N19  C18  C17   40.77  30.0  1
 3HV  Var_02    C18   C17  C04  C03   34.59  30.0  1
 3HV  Var_03    C18   N19  C02  C03   -1.80  30.0  1
 3HV  Var_04    N19   C18  C17  C04  -54.78  30.0  1
 3HV  Var_05    N19   C02  C03  C04  -21.78  30.0  1
 3HV  Var_06    N19   C20  C21  C22   50.14  30.0  2
 3HV  Var_07    O31   C30  C29  C28  178.68  30.0  3
 3HV  Var_08    O12   C11  C10  C09    0.29  30.0  2

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
 3HV  plan-1  C10   0.020
 3HV  plan-1  C06   0.020
 3HV  plan-1  C07   0.020
 3HV  plan-1  C08   0.020
 3HV  plan-1  C09   0.020
 3HV  plan-1  C11   0.020
 3HV  plan-1  O14   0.020
 3HV  plan-1  H081  0.020
 3HV  plan-1  H091  0.020
 3HV  plan-2  C02   0.020
 3HV  plan-2  C03   0.020
 3HV  plan-2  N19   0.020
 3HV  plan-2  S01   0.020
 3HV  plan-3  C26   0.020
 3HV  plan-3  C28   0.020
 3HV  plan-3  C27   0.020
 3HV  plan-3  C29   0.020
 3HV  plan-3  C30   0.020
 3HV  plan-3  N33   0.020
 3HV  plan-3  N34   0.020
 3HV  plan-3  C35   0.020
 3HV  plan-3  H281  0.020
 3HV  plan-4  C15   0.020
 3HV  plan-4  C17   0.020
 3HV  plan-4  C02   0.020
 3HV  plan-4  C03   0.020
 3HV  plan-4  C04   0.020
 3HV  plan-4  C05   0.020
 3HV  plan-4  C06   0.020
 3HV  plan-4  C07   0.020
 3HV  plan-4  C16   0.020
 3HV  plan-4  H151  0.020
 3HV  plan-4  H051  0.020
 3HV  plan-4  H161  0.020
 3HV  plan-5  C20   0.020
 3HV  plan-5  C21   0.020
 3HV  plan-5  C22   0.020
 3HV  plan-5  C24   0.020
 3HV  plan-5  C26   0.020
 3HV  plan-5  C23   0.020
 3HV  plan-5  C25   0.020
 3HV  plan-5  C27   0.020
 3HV  plan-5  H221  0.020
 3HV  plan-5  H241  0.020
 3HV  plan-5  H231  0.020
 3HV  plan-5  H251  0.020
 3HV  plan-6  N34   0.020
 3HV  plan-6  C35   0.020
 3HV  plan-6  C36   0.020
 3HV  plan-6  C37   0.020
 3HV  plan-6  C38   0.020
 3HV  plan-6  CL3   0.020
 3HV  plan-6  C40   0.020
 3HV  plan-6  CL4   0.020
 3HV  plan-6  C42   0.020
 3HV  plan-6  H361  0.020
 3HV  plan-6  H371  0.020
 3HV  plan-6  H421  0.020
 3HV  plan-7  C20   0.020
 3HV  plan-7  C02   0.020
 3HV  plan-7  C18   0.020
 3HV  plan-7  N19   0.020
 3HV  plan-8  C10   0.020
 3HV  plan-8  C11   0.020
 3HV  plan-8  O12   0.020
 3HV  plan-8  O13   0.020
 3HV  plan-8  H1    0.020
 3HV  plan-9  C29   0.020
 3HV  plan-9  C30   0.020
 3HV  plan-9  O31   0.020
 3HV  plan-9  O32   0.020
 3HV  plan-9  H2    0.020

