# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 07:42:04 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1
#
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
 1VI  1VI  3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide  ligand  60  35  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1VI
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
 1VI  CAA  C  CH3   0  -0.434   6.2947  -3.0715  -1.9467
 1VI  OAJ  O  O2    0  -0.473   5.9393  -1.7545  -1.5866
 1VI  CAK  C  CR6   0   0.327   6.6314  -1.1481  -0.5942
 1VI  CAL  C  CR16  0  -0.368   7.6831  -1.7340   0.0919
 1VI  CAM  C  CR16  0  -0.384   8.3481  -1.0460   1.1072
 1VI  CAN  C  CR6   0   0.374   7.9594   0.2422   1.4380
 1VI  OAC  O  O2    0  -0.479   8.5320   0.9993   2.4018
 1VI  CAB  C  CH3   0  -0.434   9.6070   0.4443   3.1285
 1VI  CAO  C  CR16  0  -0.393   6.8993   0.8274   0.7409
 1VI  CAQ  C  CR6   0   0.048   6.2281   0.1577  -0.2662
 1VI  CAR  C  CH2   0  -0.495   5.0704   0.8111  -0.9701
 1VI  CAS  C  CH2   0  -0.605   3.7377   0.2823  -0.4508
 1VI  CAT  C  C     0   0.557   2.5363   0.9033  -1.1333
 1VI  OAP  O  O     0  -0.442   2.6234   1.7544  -1.9908
 1VI  NBC  N  NH1   0  -0.742   1.3540   0.3892  -0.6688
 1VI  CBG  C  CR6   0   0.548   0.0475   0.6811  -1.0369
 1VI  CBF  C  CR16  0  -0.484  -0.9692  -0.0176  -0.3764
 1VI  NBH  N  N     0  -0.432  -0.1901   1.5841  -1.9704
 1VI  CBI  C  CR16  0  -0.052  -1.4622   1.8154  -2.2900
 1VI  CBD  C  CR16  0  -0.407  -2.5399   1.1772  -1.7154
 1VI  CBE  C  CR6   0   0.141  -2.2906   0.2285  -0.7168
 1VI  CBB  C  CR5   0   0.322  -3.3688  -0.5089  -0.0752
 1VI  NBA  N  NR15  0  -0.662  -3.2109  -1.8216   0.3067
 1VI  CAZ  C  CR5   0   0.293  -4.3827  -2.2445   0.8164
 1VI  SAV  S  S2    0   0.047  -4.5922  -3.8767   1.3891
 1VI  CAU  C  CH3   0  -0.760  -6.3239  -3.8099   1.8932
 1VI  NAY  N  N     0  -0.440  -5.2792  -1.2941   0.8133
 1VI  CAX  C  CR5   0   0.102  -4.6664  -0.1993   0.2668
 1VI  CAW  C  CR6   0   0.004  -5.3938   1.0676   0.1599
 1VI  CAE  C  CR16  0  -0.298  -4.7727   2.2958   0.3883
 1VI  CAF  C  CR16  0  -0.396  -5.4789   3.4847   0.2936
 1VI  CAG  C  CR6   0   0.516  -6.8235   3.4324  -0.0199
 1VI  FAD  F  F     0  -0.314  -7.5150   4.5793  -0.1145
 1VI  CAH  C  CR16  0  -0.399  -7.4799   2.2355  -0.2326
 1VI  CAI  C  CR16  0  -0.279  -6.7574   1.0565  -0.1379
 1VI  H1   H  HCH3  0   0.224   7.3240  -3.1343  -2.3108
 1VI  H2   H  HCH3  0   0.224   6.1740  -3.7709  -1.1146
 1VI  H3   H  HCH3  0   0.257   5.6232  -3.3661  -2.7497
 1VI  H4   H  HCR6  0   0.279   8.0158  -2.7364  -0.1413
 1VI  H5   H  HCR6  0   0.277   9.1611  -1.5457   1.6162
 1VI  H6   H  HCH3  0   0.224   9.3093  -0.4533   3.6781
 1VI  H7   H  HCH3  0   0.224  10.4529   0.1933   2.4820
 1VI  H8   H  HCH3  0   0.257   9.9253   1.2009   3.8421
 1VI  H9   H  HCR6  0   0.254   6.5959   1.8368   0.9967
 1VI  H10  H  HCH2  0   0.253   5.1220   1.8890  -0.8102
 1VI  H11  H  HCH2  0   0.251   5.1391   0.6507  -2.0474
 1VI  H12  H  HCH2  0   0.284   3.6831  -0.8027  -0.5743
 1VI  H13  H  HCH2  0   0.284   3.6581   0.4631   0.6259
 1VI  H14  H  HNH1  0   0.423   1.4397  -0.3160   0.0481
 1VI  H15  H  HCR6  0   0.279  -0.7169  -0.7296   0.3998
 1VI  H16  H  HCR6  0   0.265  -1.6260   2.5535  -3.0671
 1VI  H17  H  HCR6  0   0.270  -3.5433   1.3976  -2.0496
 1VI  H18  H  HNR5  0   0.428  -2.3912  -2.3873   0.1428
 1VI  H19  H  HCH3  0   0.280  -6.4719  -3.0814   2.6856
 1VI  H20  H  HCH3  0   0.280  -6.9665  -3.5774   1.0484
 1VI  H21  H  HCH3  0   0.286  -6.5625  -4.8033   2.2659
 1VI  H23  H  HCR6  0   0.266  -3.7255   2.3337   0.6580
 1VI  H24  H  HCR6  0   0.282  -4.9921   4.4337   0.4752
 1VI  H25  H  HCR6  0   0.281  -8.5353   2.2210  -0.4703
 1VI  H26  H  HCR6  0   0.261  -7.2613   0.1138  -0.3055

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
 1VI  CAB  OAC  single    1.411  0.020  1.411
 1VI  OAC  CAN  single    1.353  0.020  1.353
 1VI  CAM  CAN  aromatic  1.386  0.020  1.386
 1VI  CAM  CAL  aromatic  1.395  0.020  1.395
 1VI  CAN  CAO  aromatic  1.397  0.020  1.397
 1VI  CAL  CAK  aromatic  1.386  0.020  1.386
 1VI  CAO  CAQ  aromatic  1.383  0.020  1.383
 1VI  CAK  CAQ  aromatic  1.405  0.020  1.405
 1VI  CAK  OAJ  single    1.353  0.020  1.353
 1VI  CAQ  CAR  single    1.504  0.020  1.504
 1VI  NBH  CBI  aromatic  1.332  0.020  1.332
 1VI  NBH  CBG  aromatic  1.320  0.020  1.320
 1VI  CAS  CAR  single    1.525  0.020  1.525
 1VI  CAS  CAT  single    1.515  0.020  1.515
 1VI  OAJ  CAA  single    1.411  0.020  1.411
 1VI  NBC  CBG  single    1.388  0.020  1.388
 1VI  NBC  CAT  single    1.370  0.020  1.370
 1VI  CBI  CBD  aromatic  1.378  0.020  1.378
 1VI  CBG  CBF  aromatic  1.399  0.020  1.399
 1VI  CAT  OAP  double    1.211  0.020  1.211
 1VI  CBD  CBE  aromatic  1.400  0.020  1.400
 1VI  CBF  CBE  aromatic  1.387  0.020  1.387
 1VI  CBE  CBB  single    1.455  0.020  1.455
 1VI  FAD  CAG  single    1.343  0.020  1.343
 1VI  CAF  CAG  aromatic  1.382  0.020  1.382
 1VI  CAF  CAE  aromatic  1.386  0.020  1.386
 1VI  CAG  CAH  aromatic  1.382  0.020  1.382
 1VI  CAE  CAW  aromatic  1.395  0.020  1.395
 1VI  CBB  CAX  aromatic  1.377  0.020  1.377
 1VI  CBB  NBA  aromatic  1.376  0.020  1.376
 1VI  CAH  CAI  aromatic  1.386  0.020  1.386
 1VI  CAW  CAI  aromatic  1.396  0.020  1.396
 1VI  CAW  CAX  single    1.465  0.020  1.465
 1VI  CAX  NAY  aromatic  1.368  0.020  1.368
 1VI  NBA  CAZ  aromatic  1.346  0.020  1.346
 1VI  NAY  CAZ  aromatic  1.306  0.020  1.306
 1VI  CAZ  SAV  single    1.742  0.020  1.742
 1VI  SAV  CAU  single    1.805  0.020  1.805
 1VI  CAA  H1   single    0.970  0.020  1.090
 1VI  CAA  H2   single    0.970  0.020  1.090
 1VI  CAA  H3   single    0.970  0.020  1.090
 1VI  CAL  H4   single    0.930  0.020  1.080
 1VI  CAM  H5   single    0.930  0.020  1.080
 1VI  CAB  H6   single    0.970  0.020  1.090
 1VI  CAB  H7   single    0.970  0.020  1.090
 1VI  CAB  H8   single    0.970  0.020  1.090
 1VI  CAO  H9   single    0.930  0.020  1.080
 1VI  CAR  H10  single    0.970  0.020  1.090
 1VI  CAR  H11  single    0.970  0.020  1.090
 1VI  CAS  H12  single    0.970  0.020  1.090
 1VI  CAS  H13  single    0.970  0.020  1.090
 1VI  NBC  H14  single    0.860  0.020  1.020
 1VI  CBF  H15  single    0.930  0.020  1.080
 1VI  CBI  H16  single    0.930  0.020  1.080
 1VI  CBD  H17  single    0.930  0.020  1.080
 1VI  NBA  H18  single    0.860  0.020  1.020
 1VI  CAU  H19  single    0.970  0.020  1.090
 1VI  CAU  H20  single    0.970  0.020  1.090
 1VI  CAU  H21  single    0.970  0.020  1.090
 1VI  CAE  H23  single    0.930  0.020  1.080
 1VI  CAF  H24  single    0.930  0.020  1.080
 1VI  CAH  H25  single    0.930  0.020  1.080
 1VI  CAI  H26  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
 1VI  H3   CAA  H2   108.68  3.000
 1VI  H3   CAA  H1   108.65  3.000
 1VI  H2   CAA  H1   108.69  3.000
 1VI  H3   CAA  OAJ  106.61  3.000
 1VI  H2   CAA  OAJ  112.02  3.000
 1VI  H1   CAA  OAJ  112.07  3.000
 1VI  CAK  OAJ  CAA  118.47  3.000
 1VI  CAQ  CAK  CAL  119.67  3.000
 1VI  CAQ  CAK  OAJ  116.15  3.000
 1VI  CAL  CAK  OAJ  124.18  3.000
 1VI  H4   CAL  CAM  117.86  3.000
 1VI  H4   CAL  CAK  121.23  3.000
 1VI  CAM  CAL  CAK  120.90  3.000
 1VI  H5   CAM  CAN  121.87  3.000
 1VI  H5   CAM  CAL  118.23  3.000
 1VI  CAN  CAM  CAL  119.90  3.000
 1VI  CAO  CAN  OAC  116.24  3.000
 1VI  CAO  CAN  CAM  118.89  3.000
 1VI  OAC  CAN  CAM  124.87  3.000
 1VI  CAB  OAC  CAN  117.98  3.000
 1VI  H8   CAB  H7   108.72  3.000
 1VI  H8   CAB  H6   108.71  3.000
 1VI  H7   CAB  H6   108.61  3.000
 1VI  H8   CAB  OAC  106.69  3.000
 1VI  H7   CAB  OAC  112.02  3.000
 1VI  H6   CAB  OAC  111.97  3.000
 1VI  H9   CAO  CAQ  119.12  3.000
 1VI  H9   CAO  CAN  118.97  3.000
 1VI  CAQ  CAO  CAN  121.91  3.000
 1VI  CAR  CAQ  CAO  120.25  3.000
 1VI  CAR  CAQ  CAK  121.01  3.000
 1VI  CAO  CAQ  CAK  118.72  3.000
 1VI  H11  CAR  H10  106.67  3.000
 1VI  H11  CAR  CAS  109.89  3.000
 1VI  H10  CAR  CAS  109.51  3.000
 1VI  H11  CAR  CAQ  110.47  3.000
 1VI  H10  CAR  CAQ  108.91  3.000
 1VI  CAS  CAR  CAQ  111.26  3.000
 1VI  H13  CAS  H12  105.75  3.000
 1VI  H13  CAS  CAT  108.53  3.000
 1VI  H12  CAS  CAT  108.44  3.000
 1VI  H13  CAS  CAR  109.95  3.000
 1VI  H12  CAS  CAR  110.44  3.000
 1VI  CAT  CAS  CAR  113.42  3.000
 1VI  NBC  CAT  OAP  124.44  3.000
 1VI  OAP  CAT  CAS  123.37  3.000
 1VI  NBC  CAT  CAS  112.19  3.000
 1VI  H14  NBC  CBG  114.53  3.000
 1VI  H14  NBC  CAT  115.45  3.000
 1VI  CBG  NBC  CAT  130.02  3.000
 1VI  NBH  CBG  CBF  122.99  3.000
 1VI  CBF  CBG  NBC  116.97  3.000
 1VI  NBH  CBG  NBC  120.04  3.000
 1VI  H15  CBF  CBE  120.97  3.000
 1VI  H15  CBF  CBG  119.83  3.000
 1VI  CBE  CBF  CBG  119.20  3.000
 1VI  CBI  NBH  CBG  117.40  3.000
 1VI  H16  CBI  CBD  119.74  3.000
 1VI  H16  CBI  NBH  115.75  3.000
 1VI  CBD  CBI  NBH  124.51  3.000
 1VI  H17  CBD  CBE  121.63  3.000
 1VI  H17  CBD  CBI  120.19  3.000
 1VI  CBE  CBD  CBI  118.17  3.000
 1VI  CBB  CBE  CBD  121.73  3.000
 1VI  CBB  CBE  CBF  120.52  3.000
 1VI  CBD  CBE  CBF  117.72  3.000
 1VI  CAX  CBB  NBA  104.69  3.000
 1VI  NBA  CBB  CBE  121.38  3.000
 1VI  CAX  CBB  CBE  133.92  3.000
 1VI  H18  NBA  CAZ  126.33  3.000
 1VI  H18  NBA  CBB  125.64  3.000
 1VI  CAZ  NBA  CBB  107.75  3.000
 1VI  NAY  CAZ  SAV  126.85  3.000
 1VI  SAV  CAZ  NBA  121.56  3.000
 1VI  NAY  CAZ  NBA  111.58  3.000
 1VI  CAU  SAV  CAZ   99.93  3.000
 1VI  H21  CAU  H20  109.40  3.000
 1VI  H21  CAU  H19  109.43  3.000
 1VI  H20  CAU  H19  110.06  3.000
 1VI  H21  CAU  SAV  105.81  3.000
 1VI  H20  CAU  SAV  110.99  3.000
 1VI  H19  CAU  SAV  111.05  3.000
 1VI  CAX  NAY  CAZ  106.00  3.000
 1VI  CAW  CAX  NAY  119.92  3.000
 1VI  NAY  CAX  CBB  109.95  3.000
 1VI  CAW  CAX  CBB  130.10  3.000
 1VI  CAI  CAW  CAE  118.48  3.000
 1VI  CAI  CAW  CAX  119.59  3.000
 1VI  CAE  CAW  CAX  121.90  3.000
 1VI  H23  CAE  CAF  118.69  3.000
 1VI  H23  CAE  CAW  120.17  3.000
 1VI  CAF  CAE  CAW  121.14  3.000
 1VI  H24  CAF  CAG  120.61  3.000
 1VI  H24  CAF  CAE  120.77  3.000
 1VI  CAG  CAF  CAE  118.61  3.000
 1VI  CAH  CAG  FAD  118.99  3.000
 1VI  CAH  CAG  CAF  122.01  3.000
 1VI  FAD  CAG  CAF  119.00  3.000
 1VI  H25  CAH  CAI  120.80  3.000
 1VI  H25  CAH  CAG  120.59  3.000
 1VI  CAI  CAH  CAG  118.61  3.000
 1VI  H26  CAI  CAH  119.20  3.000
 1VI  H26  CAI  CAW  119.67  3.000
 1VI  CAH  CAI  CAW  121.13  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
 1VI  CONST_01  CAN  CAM  CAL  CAK     0.00   0.0  0
 1VI  CONST_02  CAN  CAO  CAQ  CAK     0.00   0.0  0
 1VI  CONST_03  CAO  CAN  CAM  CAL     0.00   0.0  0
 1VI  CONST_04  CAO  CAQ  CAK  CAL     0.00   0.0  0
 1VI  CONST_05  CAQ  CAO  CAN  CAM     0.00   0.0  0
 1VI  CONST_06  CAQ  CAK  CAL  CAM     0.00   0.0  0
 1VI  CONST_07  CBD  CBI  NBH  CBG     0.00   0.0  0
 1VI  CONST_08  CBD  CBE  CBF  CBG     0.00   0.0  0
 1VI  CONST_09  CBB  CBE  CBF  CBG   180.00   0.0  0
 1VI  CONST_10  CBI  NBH  CBG  CBF     0.00   0.0  0
 1VI  CONST_11  CBI  CBD  CBE  CBF     0.00   0.0  0
 1VI  CONST_14  CBE  CBD  CBI  NBH     0.00   0.0  0
 1VI  CONST_15  CBE  CBF  CBG  NBH     0.00   0.0  0
 1VI  CONST_16  CBB  CBE  CBD  CBI   180.00   0.0  0
 1VI  CONST_19  CAW  CAX  CBB  CBE     0.00   0.0  0
 1VI  CONST_20  NAY  CAX  CBB  CBE   180.00   0.0  0
 1VI  CONST_21  CAZ  NBA  CBB  CBE   180.00   0.0  0
 1VI  CONST_24  CAZ  NAY  CAX  CBB     0.00   0.0  0
 1VI  CONST_25  NAY  CAZ  NBA  CBB     0.00   0.0  0
 1VI  CONST_26  CAW  CAX  CBB  NBA   180.00   0.0  0
 1VI  CONST_27  NAY  CAX  CBB  NBA     0.00   0.0  0
 1VI  CONST_28  CAX  NAY  CAZ  NBA     0.00   0.0  0
 1VI  CONST_29  CAX  CBB  NBA  CAZ     0.00   0.0  0
 1VI  CONST_30  CAW  CAX  NAY  CAZ   180.00   0.0  0
 1VI  CONST_33  CAF  CAE  CAW  CAX   180.00   0.0  0
 1VI  CONST_34  CAH  CAI  CAW  CAX   180.00   0.0  0
 1VI  CONST_35  CAG  CAF  CAE  CAW     0.00   0.0  0
 1VI  CONST_36  CAG  CAH  CAI  CAW     0.00   0.0  0
 1VI  CONST_37  CAH  CAG  CAF  CAE     0.00   0.0  0
 1VI  CONST_38  CAH  CAI  CAW  CAE     0.00   0.0  0
 1VI  CONST_39  CAI  CAH  CAG  CAF     0.00   0.0  0
 1VI  CONST_40  CAI  CAW  CAE  CAF     0.00   0.0  0
 1VI  CONST_41  CAM  CAL  CAK  OAJ   180.00   0.0  0
 1VI  CONST_42  CAO  CAQ  CAK  OAJ   180.00   0.0  0
 1VI  CONST_43  OAC  CAN  CAM  CAL   180.00   0.0  0
 1VI  CONST_44  CAR  CAQ  CAK  CAL   180.00   0.0  0
 1VI  CONST_45  CAR  CAQ  CAO  CAN   180.00   0.0  0
 1VI  CONST_46  CAQ  CAO  CAN  OAC   180.00   0.0  0
 1VI  CONST_47  CBI  NBH  CBG  NBC   180.00   0.0  0
 1VI  CONST_48  CBE  CBF  CBG  NBC   180.00   0.0  0
 1VI  CONST_49  SAV  CAZ  NBA  CBB   180.00   0.0  0
 1VI  CONST_50  CAX  NAY  CAZ  SAV   180.00   0.0  0
 1VI  CONST_51  FAD  CAG  CAF  CAE   180.00   0.0  0
 1VI  CONST_52  CAI  CAH  CAG  FAD   180.00   0.0  0
 1VI  CONST_53  H5   CAM  CAL  CAK   180.00   0.0  0
 1VI  CONST_54  H9   CAO  CAQ  CAK   180.00   0.0  0
 1VI  CONST_55  H4   CAL  CAM  CAN   180.00   0.0  0
 1VI  CONST_56  H16  CBI  NBH  CBG   180.00   0.0  0
 1VI  CONST_57  H17  CBD  CBE  CBF   180.00   0.0  0
 1VI  CONST_58  H15  CBF  CBG  NBH   180.00   0.0  0
 1VI  CONST_59  H18  NBA  CBB  CBE     0.00   0.0  0
 1VI  CONST_60  H23  CAE  CAW  CAX     0.00   0.0  0
 1VI  CONST_61  H26  CAI  CAW  CAX     0.00   0.0  0
 1VI  CONST_62  H24  CAF  CAE  CAW   180.00   0.0  0
 1VI  CONST_63  H25  CAH  CAI  CAW   180.00   0.0  0
 1VI  CONST_64  NBH  CBG  NBC  CAT     0.00   0.0  0
 1VI  CONST_65  CBF  CBG  NBC  CAT   180.00   0.0  0
 1VI  CONST_66  H14  NBC  CBG  CBF     0.00   0.0  0
 1VI  CONST_67  CBG  NBC  CAT  CAS   180.00   0.0  0
 1VI  CONST_68  CBG  NBC  CAT  OAP     0.00   0.0  0
 1VI  Var_01    CAL  CAK  OAJ  CAA     0.57  30.0  2
 1VI  Var_02    CAS  CAR  CAQ  CAK    77.07  30.0  2
 1VI  Var_03    CAO  CAN  OAC  CAB  -179.96  30.0  2
 1VI  Var_04    NAY  CAZ  SAV  CAU     1.09  30.0  1
 1VI  Var_05    CAT  CAS  CAR  CAQ  -179.68  30.0  1
 1VI  Var_06    H1   CAA  OAJ  CAK   -61.36  30.0  3
 1VI  Var_07    H6   CAB  OAC  CAN   -61.39  30.0  3
 1VI  Var_08    H19  CAU  SAV  CAZ   -61.83  30.0  3
 1VI  Var_09    NBC  CAT  CAS  CAR   178.65  30.0  3

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
 1VI  plan-1  CBE  0.020
 1VI  plan-1  CBB  0.020
 1VI  plan-1  NBA  0.020
 1VI  plan-1  CAZ  0.020
 1VI  plan-1  SAV  0.020
 1VI  plan-1  NAY  0.020
 1VI  plan-1  CAX  0.020
 1VI  plan-1  CAW  0.020
 1VI  plan-1  H18  0.020
 1VI  plan-2  OAJ  0.020
 1VI  plan-2  CAK  0.020
 1VI  plan-2  CAL  0.020
 1VI  plan-2  CAM  0.020
 1VI  plan-2  CAN  0.020
 1VI  plan-2  OAC  0.020
 1VI  plan-2  CAO  0.020
 1VI  plan-2  CAQ  0.020
 1VI  plan-2  CAR  0.020
 1VI  plan-2  H4   0.020
 1VI  plan-2  H5   0.020
 1VI  plan-2  H9   0.020
 1VI  plan-3  NBC  0.020
 1VI  plan-3  CBG  0.020
 1VI  plan-3  CBF  0.020
 1VI  plan-3  NBH  0.020
 1VI  plan-3  CBI  0.020
 1VI  plan-3  CBD  0.020
 1VI  plan-3  CBE  0.020
 1VI  plan-3  CBB  0.020
 1VI  plan-3  H15  0.020
 1VI  plan-3  H16  0.020
 1VI  plan-3  H17  0.020
 1VI  plan-4  CAX  0.020
 1VI  plan-4  CAW  0.020
 1VI  plan-4  CAE  0.020
 1VI  plan-4  CAF  0.020
 1VI  plan-4  CAG  0.020
 1VI  plan-4  FAD  0.020
 1VI  plan-4  CAH  0.020
 1VI  plan-4  CAI  0.020
 1VI  plan-4  H23  0.020
 1VI  plan-4  H24  0.020
 1VI  plan-4  H25  0.020
 1VI  plan-4  H26  0.020
 1VI  plan-5  CAS  0.020
 1VI  plan-5  CAT  0.020
 1VI  plan-5  OAP  0.020
 1VI  plan-5  NBC  0.020
 1VI  plan-5  CBG  0.020
 1VI  plan-5  H14  0.020

